[H:14][C:6]([H:15])([H:16])[C:2]([H:12])([H:13])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:9])([H:10])[H:11].[H:17][N-:5][H:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 3\tsigma\t4\t2')
n_N > σ^*_H-C [H:20][C@@:21](C)(CC)C#N.[NH2-:10]>>[H:20][NH2:10].CC[C@@-:21](C)C#N 10=20;20,21=21
n_N > π^*_N#C > σ^*_C-H [H:23][C@@:22](C)(CC)[C:21]#[N:20].[NH2-:10]>>[H-:23].CC[C@:22](=[C:21]=[N:20][NH2:10])C 10=20;20,21=21,22;22,23=23
1

---

[H:14][C:6]([H:15])([H:16])[C:2]([H:12])([H:13])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:9])([H:10])[H:11].[H:17][N-:5][H:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2')
n_N > σ^*_H-C [H:20][C@@:21](C)(CC)C#N.[NH2-:10]>>[H:20][NH2:10].CC[C@@-:21](C)C#N 10=20;20,21=21
n_N > π^*_N#C CC[C@@H](C)[C:21]#[N:20].[NH2-:10]>>CC[C@@H](C)[C-:21]=[N:20][NH2:10] 10=20;20,21=21
1

---

[H:14][C:6]([H:15])([H:16])[C:2]([H:12])([H:13])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:9])([H:10])[H:11].[H:17][N-:5][H:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '9\tsigma\t1\t2')
n_N > σ^*_H-C [H:20][C@@:21](C)(CC)C#N.[NH2-:10]>>[H:20][NH2:10].CC[C@@-:21](C)C#N 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH2:21][C@H](CC)C#N.[NH2-:10]>>[H:20][NH2:10].CC[C@@H]([CH2-:21])C#N 10=20;20,21=21
1

---

[H:15][C:6]([H:16])([H:17])[C:2]([H:13])([H:14])[C@@:3]([H:4])([C:1]([H:10])([H:11])[H:12])[N+:7](=[O:8])[O-:9].[H:18][N-:5][H:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 3\tsigma\t4\t2')
n_N > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].[NH2-:10]>>[H:20][NH2:10].CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
n_N > π^*_O=N > σ^*_C-H [H:23][C@@:22](C)(CC)[N+:21](=[O:20])[O-].[NH2-:10]>>[H-:23].CC[C@:22](=[N+:21]([O-])[O:20][NH2:10])C 10=20;20,21=21,22;22,23=23
4

---

[H:15][C:6]([H:16])([H:17])[C:2]([H:13])([H:14])[C@@:3]([H:4])([C:1]([H:10])([H:11])[H:12])[N+:7](=[O:8])[O-:9].[H:18][N-:5][H:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '10\tsigma\t1\t2')
n_N > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].[NH2-:10]>>[H:20][NH2:10].CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH2:21][C@H](CC)[N+](=O)[O-].[NH2-:10]>>[H:20][NH2:10].CC[C@@H]([CH2-:21])[N+](=O)[O-] 10=20;20,21=21
4

---

[H:15][C:6]([H:16])([H:17])[C:2]([H:13])([H:14])[C@@:3]([H:4])([C:1]([H:10])([H:11])[H:12])[N+:7](=[O:8])[O-:9].[H:18][N-:5][H:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '15\tsigma\t6\t2')
n_N > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].[NH2-:10]>>[H:20][NH2:10].CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH2:21]C[C@@H](C)[N+](=O)[O-].[NH2-:10]>>[H:20][NH2:10].C[C@H](C[CH2-:21])[N+](=O)[O-] 10=20;20,21=21
4

---

[H:15][C:6]([H:16])([H:17])[C:2]([H:13])([H:14])[C@@:3]([H:4])([C:1]([H:10])([H:11])[H:12])[N+:7](=[O:8])[O-:9].[H:18][N-:5][H:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10\tsigma\t1\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].[NH2-:10]>>[H:20][NH2:10].CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
σ_H-C > σ^*_H-C [H:10][CH2:11][C@:21]([H:20])(CC)[N+](=O)[O-].[NH2-]>>[H:20][H:10].CC[C@@-:21]([CH2+:11])[N+](=O)[O-].[NH2-] 10,11=10,20;20,21=21
4

---

[H:8][C:3]1=[C:4]([C:1](=[N:2][C:5](=[C:6]1[H:12])[H:11])[Cl:7])[H:9].[H:13][N-:10][H:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '9\tsigma\t4\t2; 3\tsigma\t6\t2')
n_N > π^*_C=N C1=C[C:20](=[N:21]C=C1)Cl.[NH2-:10]>>C1=C[C:20]([N-:21]C=C1)([NH2:10])Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=CN=C1Cl.[NH2-:10]>>[H:20][NH2:10].[CH-:23]=CN=C([C:21]#[CH:22])Cl 10=20;20,21=21,22;22,23=23
7

---

[H:8][C:3]1=[C:4]([C:1](=[N:2][C:5](=[C:6]1[H:12])[H:11])[Cl:7])[H:9].[H:13][N-:10][H:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '6\tsigma\t12\t2')
n_N > π^*_C=N C1=C[C:20](=[N:21]C=C1)Cl.[NH2-:10]>>C1=C[C:20]([N-:21]C=C1)([NH2:10])Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=CN=C(C=C1)Cl.[NH2-:10]>>[H-:21].C1=CC(=NC=[C:20]1[NH2:10])Cl 10=20;20,21=21
7

---

[H:10008][C:10003]1=[C:10004]([C:10001](=[N:10002][C:10005](=[C:10006]1[H:10012])[H:10011])[Cl:10007])[H:10009].[H:8][C:3]1=[C:4]([C:1](=[N:2][C:5](=[C:6]1[H:12])[H:11])[Cl:7])[H:9].[H:13][N-:10][H:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tpi\t10002\t2', '1\tpi\t2\t2')
n_N > π^*_C=N C1=CC(=NC=C1)Cl.C1=C[C:20](=[N:21]C=C1)Cl.[NH2-:10]>>C1=CC(=NC=C1)Cl.C1=C[C:20]([N-:21]C=C1)([NH2:10])Cl 10=20;20,21=21
π_C=N > π^*_C=N C1=C[C:10](=[N:11]C=C1)Cl.C1=C[C:20](=[N:21]C=C1)Cl.[NH2-]>>C1=C[C:20]([N-:21]C=C1)([C:10]2(C=CC=C[N+:11]2)Cl)Cl.[NH2-] 10,11=10,20;20,21=21
9

---

[H:8][C:3]1=[C:4]([C@:1]([N-:2][C:5](=[C:6]1[H:12])[H:11])([N:7]([H:13])[H:14])[Cl:10])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '12\tsigma\t6\t2')
n_N > σ^*_C-Cl C1=C[C@:20]([N-:10]C=C1)(N)[Cl:21]>>C1=C[C@@:20](=[N:10]C=C1)N.[Cl-:21] 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=C[N-:10][C@@](C=C1)(N)Cl>>[H:20][N:10]1C=[C-:21]C=C[C@]1(N)Cl 10=20;20,21=21
10

---

[H:8][C:3]1=[C:4]([C@:1]([N-:2][C:5](=[C:6]1[H:12])[H:11])([N:7]([H:13])[H:14])[Cl:10])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '13\tsigma\t7\t2')
n_N > σ^*_C-Cl C1=C[C@:20]([N-:10]C=C1)(N)[Cl:21]>>C1=C[C@@:20](=[N:10]C=C1)N.[Cl-:21] 10=20;20,21=21
n_N > σ^*_H-N [H:20][NH:21][C@@]1(C=CC=C[N-:10]1)Cl>>[H:20][N:10]1C=CC=C[C@]1([NH-:21])Cl 10=20;20,21=21
10

---

[H:8][C:3]1=[C:4]([C@@:1]([N-:2][C:5](=[C:6]1[H:12])[H:11])([N:7]([H:13])[H:14])[Cl:10])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '3\tsigma\t8\t2')
n_N > σ^*_C-Cl C1=C[C@@:20]([N-:10]C=C1)(N)[Cl:21]>>C1=C[C@:20](=[N:10]C=C1)N.[Cl-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=C[C@@]([N-:10]C=C1)(N)Cl>>[H-:21].C1=C[N:10]2[C:20]1=C[C@@]2(N)Cl 10=20;20,21=21
13

---

[H:8][C:3]1=[C:4]([C@@:1]([N-:2][C:5](=[C:6]1[H:12])[H:11])([N:7]([H:13])[H:14])[Cl:10])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '12\tsigma\t6\t2; 5\tsigma\t11\t2')
n_N > σ^*_C-Cl C1=C[C@@:20]([N-:10]C=C1)(N)[Cl:21]>>C1=C[C@:20](=[N:10]C=C1)N.[Cl-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][C:21]1=[C:22]([N-:10][C@](C=C1)(N)Cl)[H:23]>>[H-:23].[H:20][N:10]1[C:22]#[C:21]C=C[C@@]1(N)Cl 10=20;20,21=21,22;22,23=23
13

---

[H:8][C:3]1=[C:4]([C@@:1]([N-:2][C:5](=[C:6]1[H:12])[H:11])([N:7]([H:13])[H:14])[Cl:10])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '13\tsigma\t7\t2')
n_N > σ^*_C-Cl C1=C[C@@:20]([N-:10]C=C1)(N)[Cl:21]>>C1=C[C@:20](=[N:10]C=C1)N.[Cl-:21] 10=20;20,21=21
n_N > σ^*_H-N [H:20][NH:21][C@]1(C=CC=C[N-:10]1)Cl>>[H:20][N:10]1C=CC=C[C@@]1([NH-:21])Cl 10=20;20,21=21
13

---

[H:10][C:6]1=[C:7]([N:8]=[C:9]([C:2](=[C:1]1[H:3])[Cl:4])[H:12])[H:11].[H:13][N-:5][H:14]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('5\tsp3\tNone\t2', '10\tsigma\t6\t2; 7\tsigma\t8\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22](C=NC=C1)[Cl:23].[NH2-:10]>>[H:20][NH2:10].C1=CN=C[C:22]#[C:21]1.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-N [H:20][C:21]1=[CH:22][N:23]=CC(=C1)Cl.[NH2-:10]>>[H:20][NH2:10].[CH:22]#[C:21]C=C(C=[N-:23])Cl 10=20;20,21=21,22;22,23=23
16

---

[H:10][C:6]1=[C:7]([N:8]=[C:9]([C:2](=[C:1]1[H:3])[Cl:4])[H:12])[H:11].[H:13][N-:5][H:14]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('5\tsp3\tNone\t2', '9\tpi\t8\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22](C=NC=C1)[Cl:23].[NH2-:10]>>[H:20][NH2:10].C1=CN=C[C:22]#[C:21]1.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C=N C1=C[N:21]=[CH:20]C(=C1)Cl.[NH2-:10]>>C1=C[N-:21][CH:20](C(=C1)Cl)[NH2:10] 10=20;20,21=21
16

---

[H:10][C:6]1=[C:7]([N:8]=[C:9]([C:2](=[C:1]1[H:3])[Cl:4])[H:12])[H:11].[H:13][N-:5][H:14]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2; 9\tpi\t8\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22](C=NC=C1)[Cl:23].[NH2-:10]>>[H:20][NH2:10].C1=CN=C[C:22]#[C:21]1.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C=C > π^*_C=N C1=C[N:23]=[CH:22][C:21](=[CH:20]1)Cl.[NH2-:10]>>C1=C[N-:23][CH:22]=[C:21]([CH:20]1[NH2:10])Cl 10=20;20,21=21,22;22,23=23
16

---

[H:10][C:6]1=[C:7]([N:8]=[C:9]([C:2](=[C:1]1[H:3])[Cl:4])[H:12])[H:11].[H:13][N-:5][H:14]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('6\tpi\t7\t2; 8\tpi\t9\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22](C=NC=C1)[Cl:23].[NH2-:10]>>[H:20][NH2:10].C1=CN=C[C:22]#[C:21]1.[Cl-:23] 10=20;20,21=21,22;22,23=23
π_N=C > π_C=C > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22]([CH:13]=[N:12][CH:11]=[CH:10]1)[Cl:23].[NH2-]>>[H:20][CH:10]1[CH:11]=[N:12][CH+:13][C:22]#[C:21]1.[NH2-].[Cl-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
16

---

[H:11][C:7]1=[C:6]([C:2](=[C:1]([N:9]=[C:8]1[H:12])[H:3])[Cl:4])[H:10].[H:13][N-:5][H:14]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('12\tsigma\t8\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22](C=CC=N1)[Cl:23].[NH2-:10]>>[H:20][NH2:10].C1=C[C:22]#[C:21]N=C1.[Cl-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Cl [H:10][C:11]1=N[C:21](=[C:22](C=C1)[Cl:23])[H:20].[NH2-]>>[H:10][H:20].C1=C[C+:11]=N[C:21]#[C:22]1.[NH2-].[Cl-:23] 10,11=10,20;20,21=21,22;22,23=23
19

---

[H:10][C:6]1=[C:7]([N:8]=[C:9]([C:2](=[C:1]1[H:3])[Cl:4])[H:12])[H:11].[H:13][N-:5][H:14]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('5\tsp3\tNone\t2', '10\tsigma\t6\t2; 7\tsigma\t8\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22](C=NC=C1)[Cl:23].[NH2-:10]>>[H:20][NH2:10].C1=CN=C[C:22]#[C:21]1.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-N [H:20][C:21]1=[CH:22][N:23]=CC(=C1)Cl.[NH2-:10]>>[H:20][NH2:10].[CH:22]#[C:21]C=C(C=[N-:23])Cl 10=20;20,21=21,22;22,23=23
22

---

[H:11][C:7]1=[C:6]([C:2](=[C:1]([N:9]=[C:8]1[H:12])[H:3])[Cl:4])[H:10].[H:13][N-:5][H:14]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('5\tsp3\tNone\t2', '2\tsigma\t6\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22](C=CC=N1)[Cl:23].[NH2-:10]>>[H:20][NH2:10].C1=C[C:22]#[C:21]N=C1.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C C1=[CH:21][C:20](=CN=C1)Cl.[NH2-:10]>>[CH-:21]=CC=NC=[C:20]([NH2:10])Cl 10=20;20,21=21
25

---

[H:11][C:7]1=[C:6]([C:2](=[C:1]([N:9]=[C:8]1[H:12])[H:3])[Cl:4])[H:10].[H:13][N-:5][H:14]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('5\tsp3\tNone\t2', '10\tsigma\t6\t2; 7\tsigma\t8\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22](C=CC=N1)[Cl:23].[NH2-:10]>>[H:20][NH2:10].C1=C[C:22]#[C:21]N=C1.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=NC=C1Cl.[NH2-:10]>>[H:20][NH2:10].[CH-:23]=NC=C([C:21]#[CH:22])Cl 10=20;20,21=21,22;22,23=23
25

---

[H:11][C:7]1=[C:6]([C:2](=[C:1]([N:9]=[C:8]1[H:12])[H:3])[Cl:4])[H:10].[H:13][N-:5][H:14]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('5\tsp3\tNone\t2', '7\tsigma\t11\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22](C=CC=N1)[Cl:23].[NH2-:10]>>[H:20][NH2:10].C1=C[C:22]#[C:21]N=C1.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][C:20]1=CC(=CN=C1)Cl.[NH2-:10]>>[H-:21].C1=[C:20](C=NC=C1Cl)[NH2:10] 10=20;20,21=21
25

---

[H:11][C:7]1=[C:6]([C:2](=[C:1]([N:9]=[C:8]1[H:12])[H:3])[Cl:4])[H:10].[H:13][N-:5][H:14]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('5\tsp3\tNone\t2', '11\tsigma\t7\t2; 8\tpi\t9\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22](C=CC=N1)[Cl:23].[NH2-:10]>>[H:20][NH2:10].C1=C[C:22]#[C:21]N=C1.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > π^*_C=N [H:20][C:21]1=CC(=C[N:23]=[CH:22]1)Cl.[NH2-:10]>>[H:20][NH2:10].C1=[C:21]=[CH:22][N-:23]C=C1Cl 10=20;20,21=21,22;22,23=23
25

---

[H:11][C:7]1=[C:6]([C:2](=[C:1]([N:9]=[C:8]1[H:12])[H:3])[Cl:4])[H:10].[H:13][N-:5][H:14]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('6\tpi\t7\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22](C=CC=N1)[Cl:23].[NH2-:10]>>[H:20][NH2:10].C1=C[C:22]#[C:21]N=C1.[Cl-:23] 10=20;20,21=21,22;22,23=23
π_C=C > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22]([CH:10]=[CH:11]C=N1)[Cl:23].[NH2-]>>[H:20][CH:10]1[CH+:11]C=N[C:21]#[C:22]1.[NH2-].[Cl-:23] 10,11=10,20;20,21=21,22;22,23=23
25

---

[H:11][C:7]1=[C:6]([C:2](=[C:1]([N:9]=[C:8]1[H:12])[H:3])[Cl:4])[H:10].[H:13][N-:5][H:14]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('10\tsigma\t6\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22](C=CC=N1)[Cl:23].[NH2-:10]>>[H:20][NH2:10].C1=C[C:22]#[C:21]N=C1.[Cl-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Cl [H:10][C:11]1=CC=N[C:21](=[C:22]1[Cl:23])[H:20].[NH2-]>>[H:20][H:10].C1=[C+:11][C:22]#[C:21]N=C1.[NH2-].[Cl-:23] 10,11=10,20;20,21=21,22;22,23=23
25

---

[H:7][C:3]1=[C:4]([N:5]=[C:6]([C:1]#[C:2]1)[H:9])[H:8].[H:10][N-:11][H:12]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('11\tsp3\tNone\t2', '6\tsigma\t9\t2')
n_N > π^*_C#C C1=CN=C[C:21]#[C:20]1.[NH2-:10]>>C1=CN=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=NC=CC#C1.[NH2-:10]>>[H-:21].C1=CN=[C:20](C#C1)[NH2:10] 10=20;20,21=21
28

---

[H:7][C:3]1=[C:4]([N:5]=[C:6]([C:1]#[C:2]1)[H:9])[H:8].[H:10][N-:11][H:12]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('3\tpi\t4\t2', '2\tpi\t1\t2')
n_N > π^*_C#C C1=CN=C[C:21]#[C:20]1.[NH2-:10]>>C1=CN=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
π_C=C > π^*_C#C [CH:10]1=[CH:11]N=C[C:21]#[C:20]1.[NH2-]>>[CH:10]1=[C:20]=[C-:21]C=N[CH+:11]1.[NH2-] 10,11=10,20;20,21=21
28

---

[H:7][C:3]1=[C:4]([N:5]=[C:6]([C:2]#[C:1]1)[H:9])[H:8].[H:10][N-:11][H:12]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('3\tsigma\t7\t2', '2\tpi\t1\t2')
n_N > π^*_C#C C1=CN=C[C:20]#[C:21]1.[NH2-:10]>>C1=CN=C[C:20](=[C-:21]1)[NH2:10] 10=20;20,21=21
σ_C-H > π^*_C#C [H:11][C:10]1=CN=C[C:20]#[C:21]1.[NH2-]>>[H+:11].C1=[C:10]2[C-:21]=[C:20]2C=N1.[NH2-] 10,11=10,20;20,21=21
31

---

[H:7][C:3]1=[C:4]([N:5]=[C:6]([C:2]#[C:1]1)[H:9])[H:8].[H:10][N-:11][H:12]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('6\tsigma\t9\t2', '2\tpi\t1\t2')
n_N > π^*_C#C C1=CN=C[C:20]#[C:21]1.[NH2-:10]>>C1=CN=C[C:20](=[C-:21]1)[NH2:10] 10=20;20,21=21
σ_C-H > π^*_C#C [H:11][C:10]1=NC=C[C:21]#[C:20]1.[NH2-]>>[H+:11].C1=CN=[C:10]=[C:20]=[C-:21]1.[NH2-] 10,11=10,20;20,21=21
31

---

[H:10007][C:10003]1=[C:10004]([N:10005]=[C:10006]([C:10002]#[C:10001]1)[H:10009])[H:10008].[H:7][C:3]1=[C:4]([N:5]=[C:6]([C:2]#[C:1]1)[H:9])[H:8].[H:10][N-:11][H:12]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('10001\tsigma\t10003\t2', '2\tpi\t1\t2')
n_N > π^*_C#C C1=CN=CC#C1.C1=CN=C[C:20]#[C:21]1.[NH2-:10]>>C1=CN=C[C:20](=[C-:21]1)[NH2:10].C1=CN=CC#C1 10=20;20,21=21
σ_C-C > π^*_C#C [CH:11]1=CN=CC#[C:10]1.C1=CN=C[C:20]#[C:21]1.[NH2-]>>[CH+:11]=CN=CC#[C:10][C:20]1=[C-:21]C=CN=C1.[NH2-] 10,11=10,20;20,21=21
32

---

[H:7][C:3]1=[C:4]([N:5]=[C:6]([C:1]#[C:2]1)[H:9])[H:8].[H:10][N-:11][H:12]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('11\tsp3\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2')
n_N > π^*_C#C C1=CN=C[C:21]#[C:20]1.[NH2-:10]>>C1=CN=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
n_N > π^*_C#C > π^*_C=C [CH:22]1=[CH:23]N=C[C:20]#[C:21]1.[NH2-:10]>>[CH-:23]1[CH:22]=[C:21]=[C:20](C=N1)[NH2:10] 10=20;20,21=21,22;22,23=23
33

---

[H:7][C:3]1=[C:4]([N:5]=[C:6]([C:1]#[C:2]1)[H:9])[H:8].[H:10][N-:11][H:12]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('6\tpi\t5\t2; 4\tpi\t3\t2', '2\tpi\t1\t2')
n_N > π^*_C#C C1=CN=C[C:21]#[C:20]1.[NH2-:10]>>C1=CN=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
π_C=C > π_C=N > π^*_C#C [CH:13]1=[CH:12][N:11]=[CH:10][C:21]#[C:20]1.[NH2-]>>[CH:12]1=[N:11][CH:10]2[C-:21]=[C:20]2[CH+:13]1.[NH2-] 10,11=10,20;12,13=11,12;20,21=21
33

---

[H:7][C:3]1=[C:4]([N:5]=[C:6]([C:1]#[C:2]1)[H:9])[H:8].[H:10][N-:11][H:12]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('3\tpi\t4\t2; 5\tsp2\tNone\t2', '2\tpi\t1\t2')
n_N > π^*_C#C C1=CN=C[C:21]#[C:20]1.[NH2-:10]>>C1=CN=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
n_N > π_C=C > π^*_C#C [CH:10]1=[CH:11][N:12]=C[C:21]#[C:20]1.[NH2-]>>[CH:10]1=[C:20]=[C-:21]C=[N+:12]=[CH:11]1.[NH2-] 10,11=10,20;12=11;20,21=21
33

---

[H:13][C:6]1=[N:5][C:4](=[C:3]([C:7](=[C-:1]1)[N:8]([H:14])[H:15])[H:11])[H:12].[H:2][N:20]([H:9])[H:10]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '12\tsigma\t4\t2; 5\tpi\t6\t2')
n_C > σ^*_H-N [H:20][NH2:21].C1=CN=C[C-:10]=C1N>>[H:20][C:10]1=C(C=CN=C1)N.[NH2-:21] 10=20;20,21=21
n_C > σ^*_H-C > π^*_N=C [H:20][C:21]1=CC(=[C-:10][CH:23]=[N:22]1)N.N>>[H:20][C:10]1=C(C=[C:21]=[N:22][CH-:23]1)N.N 10=20;20,21=21,22;22,23=23
38

---

[H:13][C:6]1=[N:5][C:4](=[C:3]([C:7](=[C-:1]1)[N:8]([H:14])[H:15])[H:11])[H:12].[H:2][N:20]([H:9])[H:10]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '7\tsigma\t8\t2')
n_C > σ^*_H-N [H:20][NH2:21].C1=CN=C[C-:10]=C1N>>[H:20][C:10]1=C(C=CN=C1)N.[NH2-:21] 10=20;20,21=21
n_C > σ^*_C-N C1=CN=C[C-:10]=[C:20]1[NH2:21].N>>C1=CN=C[C:10]#[C:20]1.N.[NH2-:21] 10=20;20,21=21
38

---

[H:13][C:6]1=[N:5][C:4](=[C:3]([C:7](=[C-:1]1)[N:8]([H:14])[H:15])[H:11])[H:12].[H:2][N:20]([H:9])[H:10]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '4\tpi\t3\t2; 7\tsigma\t8\t2')
n_C > σ^*_H-N [H:20][NH2:21].C1=CN=C[C-:10]=C1N>>[H:20][C:10]1=C(C=CN=C1)N.[NH2-:21] 10=20;20,21=21
n_C > π^*_C=C > σ^*_C-N [CH:21]1=[CH:20]N=C[C-:10]=[C:22]1[NH2:23].N>>[CH:21]1=[C:22]=[C:10]2[CH:20]1N=C2.N.[NH2-:23] 10=20;20,21=21,22;22,23=23
38

---

[H:13][C:6]1=[N:5][C:4](=[C:3]([C:7](=[C-:1]1)[N:8]([H:14])[H:15])[H:11])[H:12].[H:2][N:20]([H:9])[H:10]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('3\tpi\t4\t2; 5\tpi\t6\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].C1=CN=C[C-:10]=C1N>>[H:20][C:10]1=C(C=CN=C1)N.[NH2-:21] 10=20;20,21=21
π_N=C > π_C=C > σ^*_H-N [H:20][NH2:21].[CH:10]1=[CH:11][N:12]=[CH:13][C-]=C1N>>[H:20][CH:10]1[CH:11]=[N:12][CH+:13][C-]=C1N.[NH2-:21] 10,11=10,20;12,13=11,12;20,21=21
38

---

[H:13][C:6]1=[N:5][C:4](=[C:3]([C:7](=[C-:1]1)[N:8]([H:14])[H:15])[H:11])[H:12].[H:2][N:20]([H:9])[H:10]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('3\tpi\t4\t2; 5\tsp2\tNone\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].C1=CN=C[C-:10]=C1N>>[H:20][C:10]1=C(C=CN=C1)N.[NH2-:21] 10=20;20,21=21
n_N > π_C=C > σ^*_H-N [H:20][NH2:21].[CH:10]1=[CH:11][N:12]=C[C-]=C1N>>[H:20][CH:10]1[CH:11]=[N+:12]=C[C-]=C1N.[NH2-:21] 10,11=10,20;12=11;20,21=21
38

---

[H:13][C:6]1=[N:5][C:4](=[C:3]([C:7](=[C-:1]1)[N:8]([H:14])[H:15])[H:11])[H:12].[H:2][N:20]([H:9])[H:10]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('8\tsigma\t7\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].C1=CN=C[C-:10]=C1N>>[H:20][C:10]1=C(C=CN=C1)N.[NH2-:21] 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH2:21].C1=CN=C[C-]=[C:11]1[NH2:10]>>[H:20][NH2:10].C1=CN=C[C-]=[C+:11]1.[NH2-:21] 10,11=10,20;20,21=21
38

---

[H:11][C:3]1=[C-:1][C:7](=[C:6]([N:5]=[C:4]1[H:12])[H:13])[N:8]([H:14])[H:15].[H:2][N:20]([H:9])[H:10]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '3\tsigma\t11\t2')
n_C > σ^*_H-N [H:20][NH2:21].C1=[C-:10]C(=CN=C1)N>>[H:20][C:10]1=CC=NC=C1N.[NH2-:21] 10=20;20,21=21
n_C > σ^*_C-H [H:21][C:20]1=[C-:10]C(=CN=C1)N.N>>[H-:21].C1=NC=C([C:10]#[C:20]1)N.N 10=20;20,21=21
41

---

[H:11][C:3]1=[C-:1][C:7](=[C:6]([N:5]=[C:4]1[H:12])[H:13])[N:8]([H:14])[H:15].[H:2][N:20]([H:9])[H:10]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '13\tsigma\t6\t2')
n_C > σ^*_H-N [H:20][NH2:21].C1=[C-:10]C(=CN=C1)N>>[H:20][C:10]1=CC=NC=C1N.[NH2-:21] 10=20;20,21=21
n_C > σ^*_H-C [H:20][C:21]1=C([C-:10]=CC=N1)N.N>>[H:20][C:10]1=CC=N[C-:21]=C1N.N 10=20;20,21=21
41

---

[H:8][C:4]1=[C:3]([C:6](=[N:5][C:2]#[C:1]1)[H:9])[H:7].[H:10][N-:11][H:12]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('11\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_N > π^*_C#C C1=C[C:21]#[C:20]N=C1.[NH2-:10]>>C1=C[C-:21]=[C:20](N=C1)[NH2:10] 10=20;20,21=21
n_N > σ^*_C-C [CH:20]1=CC#CN=[CH:21]1.[NH2-:10]>>[CH-:21]=NC#CC=[CH:20][NH2:10] 10=20;20,21=21
44

---

[H:8][C:4]1=[C:3]([C:6](=[N:5][C:2]#[C:1]1)[H:9])[H:7].[H:10][N-:11][H:12]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('11\tsp3\tNone\t2', '3\tpi\t4\t2; 1\tpi\t2\t2')
n_N > π^*_C#C C1=C[C:21]#[C:20]N=C1.[NH2-:10]>>C1=C[C-:21]=[C:20](N=C1)[NH2:10] 10=20;20,21=21
n_N > π^*_C=C > π^*_C#C [CH:20]1=[CH:21][C:22]#[C:23]N=C1.[NH2-:10]>>[CH:21]1=[C:22]=[C-:23]N=C[CH:20]1[NH2:10] 10=20;20,21=21,22;22,23=23
44

---

[H:8][C:4]1=[C:3]([C:6](=[N:5][C:2]#[C:1]1)[H:9])[H:7].[H:10][N-:11][H:12]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('11\tsp3\tNone\t2', '6\tsigma\t9\t2')
n_N > π^*_C#C C1=C[C:21]#[C:20]N=C1.[NH2-:10]>>C1=C[C-:21]=[C:20](N=C1)[NH2:10] 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=NC#CC=C1.[NH2-:10]>>[H-:21].C1=C[C:20](=NC#C1)[NH2:10] 10=20;20,21=21
44

---

[H:10008][C:10004]1=[C:10003]([C:10006](=[N:10005][C:10002]#[C:10001]1)[H:10009])[H:10007].[H:8][C:4]1=[C:3]([C:6](=[N:5][C:2]#[C:1]1)[H:9])[H:7].[H:10][N-:11][H:12]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('10001\tpi\t10002\t2', '2\tpi\t1\t2')
n_N > π^*_C#C C1=CC#CN=C1.C1=C[C:21]#[C:20]N=C1.[NH2-:10]>>C1=C[C-:21]=[C:20](N=C1)[NH2:10].C1=CC#CN=C1 10=20;20,21=21
π_C#C > π^*_C#C C1=C[C:10]#[C:11]N=C1.C1=C[C:21]#[C:20]N=C1.[NH2-]>>C1=C[C-:21]=[C:20](N=C1)[C:10]2=[C+:11]N=CC=C2.[NH2-] 10,11=10,20;20,21=21
46

---

[H:8][C:4]1=[C:3]([C:6](=[N:5][C:1]#[C:2]1)[H:9])[H:7].[H:10][N-:11][H:12]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('9\tsigma\t6\t2', '2\tpi\t1\t2')
n_N > π^*_C#C C1=C[C:20]#[C:21]N=C1.[NH2-:10]>>C1=C[C:20](=[C-:21]N=C1)[NH2:10] 10=20;20,21=21
σ_H-C > π^*_C#C [H:10][C:11]1=N[C:21]#[C:20]C=C1.[NH2-]>>[H:10][C:20]1=[C-:21]N=[C+:11]C=C1.[NH2-] 10,11=10,20;20,21=21
47

---

[H:10008][C:10004]1=[C:10003]([C:10006](=[N:10005][C:10001]#[C:10002]1)[H:10009])[H:10007].[H:8][C:4]1=[C:3]([C:6](=[N:5][C:1]#[C:2]1)[H:9])[H:7].[H:10][N-:11][H:12]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('10003\tpi\t10004\t2; 10002\tpi\t10001\t2', '2\tpi\t1\t2')
n_N > π^*_C#C C1=CC#CN=C1.C1=C[C:20]#[C:21]N=C1.[NH2-:10]>>C1=CC#CN=C1.C1=C[C:20](=[C-:21]N=C1)[NH2:10] 10=20;20,21=21
π_C#C > π_C=C > π^*_C#C [CH:10]1=[CH:11][C:12]#[C:13]N=C1.C1=C[C:20]#[C:21]N=C1.[NH2-]>>C1=C[C:20](=[C-:21]N=C1)[CH:10]2[CH:11]=[C:12]=[C+:13]N=C2.[NH2-] 10,11=10,20;12,13=11,12;20,21=21
48

---

[H:8][C:4]1=[C:3]([C:6](=[N:5][C:2]#[C:1]1)[H:9])[H:7].[H:10][N-:11][H:12]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('11\tsp3\tNone\t2', '2\tsigma\t5\t2')
n_N > π^*_C#C C1=C[C:21]#[C:20]N=C1.[NH2-:10]>>C1=C[C-:21]=[C:20](N=C1)[NH2:10] 10=20;20,21=21
n_N > σ^*_C-N C1=CC#[C:20][N:21]=C1.[NH2-:10]>>C(=CC#[C:20][NH2:10])C=[N-:21] 10=20;20,21=21
49

---

[H:8][C:4]1=[C:3]([C:6](=[N:5][C:2]#[C:1]1)[H:9])[H:7].[H:10][N-:11][H:12]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('5\tpi\t6\t2', '2\tpi\t1\t2')
n_N > π^*_C#C C1=C[C:21]#[C:20]N=C1.[NH2-:10]>>C1=C[C-:21]=[C:20](N=C1)[NH2:10] 10=20;20,21=21
π_N=C > π^*_C#C C1=C[C:21]#[C:20][N:10]=[CH:11]1.[NH2-]>>C1=C[C-:21]=[C:20]=[N:10][CH+:11]1.[NH2-] 10,11=10,20;20,21=21
49

---

[H:8][C:4]1=[C:3]([C:6](=[N:5][C:2]#[C:1]1)[H:9])[H:7].[H:10][N-:11][H:12]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('4\tpi\t3\t2; 6\tsigma\t9\t2', '2\tpi\t1\t2')
n_N > π^*_C#C C1=C[C:21]#[C:20]N=C1.[NH2-:10]>>C1=C[C-:21]=[C:20](N=C1)[NH2:10] 10=20;20,21=21
σ_C-H > π_C=C > π^*_C#C [H:13][C:12]1=N[C:20]#[C:21][CH:10]=[CH:11]1.[NH2-]>>[H+:13].[CH:11]1=[C:12]=N[C:20]2=[C-:21][CH:10]21.[NH2-] 10,11=10,20;12,13=11,12;20,21=21
49

---

[H:10008][C:10004]1=[C:10003]([C:10006](=[N:10005][C:10002]#[C:10001]1)[H:10009])[H:10007].[H:8][C:4]1=[C:3]([C:6](=[N:5][C:2]#[C:1]1)[H:9])[H:7].[H:10][N-:11][H:12]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('10002\tpi\t10001\t2', '2\tpi\t1\t2')
n_N > π^*_C#C C1=CC#CN=C1.C1=C[C:21]#[C:20]N=C1.[NH2-:10]>>C1=C[C-:21]=[C:20](N=C1)[NH2:10].C1=CC#CN=C1 10=20;20,21=21
π_C#C > π^*_C#C C1=C[C:11]#[C:10]N=C1.C1=C[C:21]#[C:20]N=C1.[NH2-]>>C1=C[C-:21]=[C:20](N=C1)[C:10]2=[C+:11]C=CC=N2.[NH2-] 10,11=10,20;20,21=21
51

---

[H:8][C:4]1=[C:3]([C:6](=[N:5][C:1]#[C:2]1)[H:9])[H:7].[H:10][N-:11][H:12]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('3\tsigma\t7\t2', '2\tpi\t1\t2')
n_N > π^*_C#C C1=C[C:20]#[C:21]N=C1.[NH2-:10]>>C1=C[C:20](=[C-:21]N=C1)[NH2:10] 10=20;20,21=21
σ_C-H > π^*_C#C [H:11][C:10]1=C[C:20]#[C:21]N=C1.[NH2-]>>[H+:11].C1=[C:10]2[C:20]1=[C-:21]N=C2.[NH2-] 10,11=10,20;20,21=21
52

---

[H:12][C:4]1=[C:3]([C:7](=[N:6][C:5](=[C-:1]1)[N:8]([H:14])[H:15])[H:13])[H:11].[H:2][N:20]([H:9])[H:10]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '13\tsigma\t7\t2; 3\tpi\t4\t2')
n_C > σ^*_H-N [H:20][NH2:21].C1=C[C-:10]=C(N=C1)N>>[H:20][C:10]1=C(N=CC=C1)N.[NH2-:21] 10=20;20,21=21
n_C > σ^*_H-C > π^*_C=C [H:20][C:21]1=NC(=[C-:10][CH:23]=[CH:22]1)N.N>>[H:20][C:10]1=C(N=[C:21]=[CH:22][CH-:23]1)N.N 10=20;20,21=21,22;22,23=23
54

---

[H:12][C:4]1=[C:3]([C:7](=[N:6][C:5](=[C-:1]1)[N:8]([H:14])[H:15])[H:13])[H:11].[H:2][N:20]([H:9])[H:10]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('6\tsigma\t5\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].C1=C[C-:10]=C(N=C1)N>>[H:20][C:10]1=C(N=CC=C1)N.[NH2-:21] 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH2:21].C1=C[C-]=[C:11]([N:10]=C1)N>>[H:20][N:10]=CC=C[C-]=[C+:11]N.[NH2-:21] 10,11=10,20;20,21=21
54

---

[H:11][C:3]1=[C:4]([C:5](=[C-:1][N:6]=[C:7]1[H:13])[N:8]([H:14])[H:15])[H:12].[H:2][N:20]([H:9])[H:10]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '12\tsigma\t4\t2; 3\tsigma\t7\t2')
n_C > σ^*_H-N [H:20][NH2:21].C1=CC(=[C-:10]N=C1)N>>[H:20][C:10]1=C(C=CC=N1)N.[NH2-:21] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=N[C-:10]=C1N.N>>[H:20][C:10](=C([C:21]#[CH:22])N)N=[CH-:23].N 10=20;20,21=21,22;22,23=23
57

---

[H:11][C:3]1=[C:4]([C:5](=[C-:1][N:6]=[C:7]1[H:13])[N:8]([H:14])[H:15])[H:12].[H:2][N:20]([H:9])[H:10]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '6\tpi\t7\t2; 3\tsigma\t11\t2')
n_C > σ^*_H-N [H:20][NH2:21].C1=CC(=[C-:10]N=C1)N>>[H:20][C:10]1=C(C=CC=N1)N.[NH2-:21] 10=20;20,21=21
n_C > π^*_N=C > σ^*_C-H [H:23][C:22]1=CC(=[C-:10][N:20]=[CH:21]1)N.N>>[H-:23].C1=[C:22]=[CH:21][N:20]=[C:10]=C1N.N 10=20;20,21=21,22;22,23=23
57

---

[H:11][C:3]1=[C:4]([C:5](=[C-:1][N:6]=[C:7]1[H:13])[N:8]([H:14])[H:15])[H:12].[H:2][N:20]([H:9])[H:10]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('6\tpi\t7\t2; 3\tsigma\t11\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].C1=CC(=[C-:10]N=C1)N>>[H:20][C:10]1=C(C=CC=N1)N.[NH2-:21] 10=20;20,21=21
σ_C-H > π_N=C > σ^*_H-N [H:13][C:12]1=CC(=[C-][N:10]=[CH:11]1)N.[H:20][NH2:21]>>[H+:13].[H:20][N:10]1[CH:11]=[C:12]=CC(=[C-]1)N.[NH2-:21] 10,11=10,20;12,13=11,12;20,21=21
57

---

[H:11][C:3]1=[C:4]([C:5](=[C-:1][N:6]=[C:7]1[H:13])[N:8]([H:14])[H:15])[H:12].[H:2][N:20]([H:9])[H:10]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('4\tpi\t3\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].C1=CC(=[C-:10]N=C1)N>>[H:20][C:10]1=C(C=CC=N1)N.[NH2-:21] 10=20;20,21=21
π_C=C > σ^*_H-N [H:20][NH2:21].[CH:11]1=[CH:10]C(=[C-]N=C1)N>>[H:20][CH:10]1[CH+:11]C=N[C-]=C1N.[NH2-:21] 10,11=10,20;20,21=21
57

---

[H:10011][C:10003]1=[C:10004]([C:10005](=[C-:10001][N:10006]=[C:10007]1[H:10013])[N:10008]([H:10014])[H:10015])[H:10012].[H:11][C:3]1=[C:4]([C:5](=[C-:1][N:6]=[C:7]1[H:13])[N:8]([H:14])[H:15])[H:12].[H:2][N:20]([H:9])[H:10]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '10001\tpi\t10005\t2')
n_C > σ^*_H-N [H:20][NH2:21].C1=CC(=[C-]N=C1)N.C1=CC(=[C-:10]N=C1)N>>[H:20][C:10]1=C(C=CC=N1)N.C1=CC(=[C-]N=C1)N.[NH2-:21] 10=20;20,21=21
n_C > π^*_C=C C1=C[C:21](=[C-:20]N=C1)N.C1=CC(=[C-:10]N=C1)N.N>>C1=C[C-:21]([C-:20](N=C1)[C:10]2=C(C=CC=N2)N)N.N 10=20;20,21=21
58

---

[H:8][C:5]1=[C:6]([N:4]=[C:3]([C:2](=[C:1]1[Cl:7])[H:12])[H:11])[H:9].[H:13][N-:10][H:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('10\tsp3\tNone\t2', '9\tsigma\t6\t2; 5\tsigma\t8\t2')
n_N > π^*_C=C > π^*_C=N C1=C[N:23]=[CH:22][CH:21]=[C:20]1Cl.[NH2-:10]>>C1=C[N-:23][CH:22]=[CH:21][C:20]1([NH2:10])Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-H [H:23][C:22]1=[C:21](N=CC=C1Cl)[H:20].[NH2-:10]>>[H-:23].[H:20][NH2:10].C1=C([C:22]#[C:21]N=C1)Cl 10=20;20,21=21,22;22,23=23
60

---

[H:8][C:5]1=[C:6]([N:4]=[C:3]([C:2](=[C:1]1[Cl:7])[H:12])[H:11])[H:9].[H:13][N-:10][H:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('10\tsp3\tNone\t2', '6\tsigma\t4\t2')
n_N > π^*_C=C > π^*_C=N C1=C[N:23]=[CH:22][CH:21]=[C:20]1Cl.[NH2-:10]>>C1=C[N-:23][CH:22]=[CH:21][C:20]1([NH2:10])Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-N C1=[CH:20][N:21]=CC=C1Cl.[NH2-:10]>>C(=[CH:20][NH2:10])C(=CC=[N-:21])Cl 10=20;20,21=21
60

---

[H:8][C:5]1=[C:6]([N:4]=[C:3]([C:2](=[C:1]1[Cl:7])[H:12])[H:11])[H:9].[H:13][N-:10][H:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('10\tsp3\tNone\t2', '3\tpi\t4\t2')
n_N > π^*_C=C > π^*_C=N C1=C[N:23]=[CH:22][CH:21]=[C:20]1Cl.[NH2-:10]>>C1=C[N-:23][CH:22]=[CH:21][C:20]1([NH2:10])Cl 10=20;20,21=21,22;22,23=23
n_N > π^*_C=N C1=C[N:21]=[CH:20]C=C1Cl.[NH2-:10]>>C1=C[N-:21][CH:20](C=C1Cl)[NH2:10] 10=20;20,21=21
60

---

[H:8][C:5]1=[C:6]([N:4]=[C:3]([C:2](=[C:1]1[Cl:7])[H:12])[H:11])[H:9].[H:13][N-:10][H:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('10\tsp3\tNone\t2', '12\tsigma\t2\t2; 1\tsigma\t7\t2')
n_N > π^*_C=C > π^*_C=N C1=C[N:23]=[CH:22][CH:21]=[C:20]1Cl.[NH2-:10]>>C1=C[N-:23][CH:22]=[CH:21][C:20]1([NH2:10])Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22](C=CN=C1)[Cl:23].[NH2-:10]>>[H:20][NH2:10].C1=CN=C[C:21]#[C:22]1.[Cl-:23] 10=20;20,21=21,22;22,23=23
60

---

[H:8][C:5]1=[C:6]([N:4]=[C:3]([C:2](=[C:1]1[Cl:7])[H:12])[H:11])[H:9].[H:13][N-:10][H:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('8\tsigma\t5\t2', '1\tpi\t2\t2; 3\tpi\t4\t2')
n_N > π^*_C=C > π^*_C=N C1=C[N:23]=[CH:22][CH:21]=[C:20]1Cl.[NH2-:10]>>C1=C[N-:23][CH:22]=[CH:21][C:20]1([NH2:10])Cl 10=20;20,21=21,22;22,23=23
σ_H-C > π^*_C=C > π^*_C=N [H:10][C:11]1=C[N:23]=[CH:22][CH:21]=[C:20]1Cl.[NH2-]>>[H:10][C:20]1([CH:21]=[CH:22][N-:23]C=[C+:11]1)Cl.[NH2-] 10,11=10,20;20,21=21,22;22,23=23
60

---

[H:10008][C:10005]1=[C:10006]([N:10004]=[C:10003]([C:10002](=[C:10001]1[Cl:10007])[H:10012])[H:10011])[H:10009].[H:8][C:5]1=[C:6]([N:4]=[C:3]([C:2](=[C:1]1[Cl:7])[H:12])[H:11])[H:9].[H:13][N-:10][H:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('10006\tpi\t10005\t2; 10001\tpi\t10002\t2', '1\tpi\t2\t2; 3\tpi\t4\t2')
n_N > π^*_C=C > π^*_C=N C1=CN=CC=C1Cl.C1=C[N:23]=[CH:22][CH:21]=[C:20]1Cl.[NH2-:10]>>C1=CN=CC=C1Cl.C1=C[N-:23][CH:22]=[CH:21][C:20]1([NH2:10])Cl 10=20;20,21=21,22;22,23=23
π_C=C > π_C=C > π^*_C=C > π^*_C=N [CH:11]1=[CH:10]N=C[CH:13]=[C:12]1Cl.C1=C[N:23]=[CH:22][CH:21]=[C:20]1Cl.[NH2-]>>C1=C[N-:23][CH:22]=[CH:21][C:20]1([CH:10]2[CH:11]=[C:12]([CH+:13]C=N2)Cl)Cl.[NH2-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
62

---

[H:7][C:3]1=[C:4]([C:1](=[N:2][C:5](=[C:6]1[H:12])[H:11])[H:9])[H:8].[H:13][N-:10][H:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '3\tpi\t4\t2')
n_N > π^*_C=N C1=C[CH:20]=[N:21]C=C1.[NH2-:10]>>C1=C[CH:20]([N-:21]C=C1)[NH2:10] 10=20;20,21=21
n_N > π^*_C=C [CH:20]1=[CH:21]C=NC=C1.[NH2-:10]>>[CH-:21]1C=NC=C[CH:20]1[NH2:10] 10=20;20,21=21
63

---

[H:7][C:3]1=[C:4]([C:1](=[N:2][C:5](=[C:6]1[H:12])[H:11])[H:9])[H:8].[H:13][N-:10][H:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '5\tpi\t6\t2; 3\tpi\t4\t2')
n_N > π^*_C=N C1=C[CH:20]=[N:21]C=C1.[NH2-:10]>>C1=C[CH:20]([N-:21]C=C1)[NH2:10] 10=20;20,21=21
n_N > π^*_C=C > π^*_C=C [CH:22]1=[CH:23]C=N[CH:20]=[CH:21]1.[NH2-:10]>>[CH-:23]1[CH:22]=[CH:21][CH:20](N=C1)[NH2:10] 10=20;20,21=21,22;22,23=23
63

---

[H:7][C:3]1=[C:4]([C:1](=[N:2][C:5](=[C:6]1[H:12])[H:11])[H:9])[H:8].[H:13][N-:10][H:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '12\tsigma\t6\t2; 3\tpi\t4\t2')
n_N > π^*_C=N C1=C[CH:20]=[N:21]C=C1.[NH2-:10]>>C1=C[CH:20]([N-:21]C=C1)[NH2:10] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=CN=C[CH:23]=[CH:22]1.[NH2-:10]>>[H:20][NH2:10].[CH-:23]1[CH:22]=[C:21]=CN=C1 10=20;20,21=21,22;22,23=23
63

---

[H:7][C:3]1=[C:4]([C:1](=[N:2][C:5](=[C:6]1[H:12])[H:11])[H:9])[H:8].[H:13][N-:10][H:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsigma\t11\t2', '1\tpi\t2\t2')
n_N > π^*_C=N C1=C[CH:20]=[N:21]C=C1.[NH2-:10]>>C1=C[CH:20]([N-:21]C=C1)[NH2:10] 10=20;20,21=21
σ_C-H > π^*_C=N [H:11][C:10]1=CC=C[CH:20]=[N:21]1.[NH2-]>>[H+:11].C1=C[CH:20]2[C:10](=C1)[N-:21]2.[NH2-] 10,11=10,20;20,21=21
63

---

[H:9][C:4]1=[C:3]([C@@:1]([N-:2][C:6](=[C:5]1[H:11])[H:12])([H:10])[N:7]([H:13])[H:14])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '6\tsigma\t12\t2')
n_N > σ^*_C-H [H:21][C@:20]1(C=CC=C[N-:10]1)N>>[H-:21].C1=C[C@:20](=[N:10]C=C1)N 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=CC=C[C@H]([N-:10]1)N>>[H-:21].C1=C[C@H]([N:10]=[C:20]=C1)N 10=20;20,21=21
66

---

[H:9][C:4]1=[C:3]([C@@:1]([N-:2][C:6](=[C:5]1[H:11])[H:12])([H:10])[N:7]([H:13])[H:14])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('8\tsigma\t3\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-H [H:21][C@:20]1(C=CC=C[N-:10]1)N>>[H-:21].C1=C[C@:20](=[N:10]C=C1)N 10=20;20,21=21
σ_H-C > σ^*_C-H [H:10][C:11]1=CC=C[N-][C@:20]1([H:21])N>>[H-:21].[H:10][C@@:20]1([C+:11]=CC=C[N-]1)N 10,11=10,20;20,21=21
66

---

[H:10009][C:10004]1=[C:10003]([C@@:10001]([N-:10002][C:10006](=[C:10005]1[H:10011])[H:10012])([H:10010])[N:10007]([H:10013])[H:10014])[H:10008].[H:9][C:4]1=[C:3]([C@@:1]([N-:2][C:6](=[C:5]1[H:11])[H:12])([H:10])[N:7]([H:13])[H:14])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('10004\tpi\t10003\t2; 10001\tsigma\t10002\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-H [H:21][C@:20]1(C=CC=C[N-:10]1)N.C1=C[C@H]([N-]C=C1)N>>[H-:21].C1=C[C@H]([N-]C=C1)N.C1=C[C@:20](=[N:10]C=C1)N 10=20;20,21=21
σ_C-N > π_C=C > σ^*_C-H [H:21][C@:20]1(C=CC=C[N-]1)N.[CH:10]1=[CH:11][C@H:12]([N-:13]C=C1)N>>[H-:21].C1=C[C@:20]([N-]C=C1)([CH:10]([CH:11]=[C@@H:12]N)C=C[N:13])N 10,11=10,20;12,13=11,12;20,21=21
68

---

[H:10009][C:10004]1=[C:10003]([C@@:10001]([N-:10002][C:10006](=[C:10005]1[H:10011])[H:10012])([H:10010])[N:10007]([H:10013])[H:10014])[H:10008].[H:9][C:4]1=[C:3]([C@@:1]([N-:2][C:6](=[C:5]1[H:11])[H:12])([H:10])[N:7]([H:13])[H:14])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('10010\tsigma\t10001\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-H [H:21][C@:20]1(C=CC=C[N-:10]1)N.C1=C[C@H]([N-]C=C1)N>>[H-:21].C1=C[C@H]([N-]C=C1)N.C1=C[C@:20](=[N:10]C=C1)N 10=20;20,21=21
σ_H-C > σ^*_C-H [H:10][C@:11]1(C=CC=C[N-]1)N.[H:21][C@:20]1(C=CC=C[N-]1)N>>[H-:21].[H:10][C@@:20]1(C=CC=C[N-]1)N.C1=C[C@+:11]([N-]C=C1)N 10,11=10,20;20,21=21
68

---

[H:9][C:4]1=[C:3]([C@:1]([N-:2][C:6](=[C:5]1[H:11])[H:12])([H:10])[N:7]([H:13])[H:14])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '8\tsigma\t3\t2; 1\tsigma\t10\t2')
n_N > σ^*_C-H [H:21][C@@:20]1(C=CC=C[N-:10]1)N>>[H-:21].C1=C[C@@:20](=[N:10]C=C1)N 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][C:21]1=CC=C[N-:10][C@@:22]1([H:23])N>>[H-:23].[H:20][N:10]1C=CC=[C:21]=[C@@:22]1N 10=20;20,21=21,22;22,23=23
69

---

[H:9][C:4]1=[C:3]([C@:1]([N-:2][C:6](=[C:5]1[H:11])[H:12])([H:10])[N:7]([H:13])[H:14])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '3\tpi\t4\t2; 5\tsigma\t11\t2')
n_N > σ^*_C-H [H:21][C@@:20]1(C=CC=C[N-:10]1)N>>[H-:21].C1=C[C@@:20](=[N:10]C=C1)N 10=20;20,21=21
n_N > π^*_C=C > σ^*_C-H [H:23][C:22]1=C[N-:10][C@H]([CH:20]=[CH:21]1)N>>[H-:23].[CH:21]1=[C:22]=C[N:10]2[CH:20]1[C@@H]2N 10=20;20,21=21,22;22,23=23
69

---

[H:9][C:4]1=[C:3]([C@:1]([N-:2][C:6](=[C:5]1[H:11])[H:12])([H:10])[N:7]([H:13])[H:14])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('5\tpi\t6\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-H [H:21][C@@:20]1(C=CC=C[N-:10]1)N>>[H-:21].C1=C[C@@:20](=[N:10]C=C1)N 10=20;20,21=21
π_C=C > σ^*_C-H [H:21][C@@:20]1(C=C[CH:10]=[CH:11][N-]1)N>>[H-:21].C1=C[C@@:20]2([CH:10]1[CH+:11][N-]2)N 10,11=10,20;20,21=21
69

---

[H:13][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:12])[C:3]([H:4])([H:10])[H:11])[H:15])[H:14].[H:16][N-:5][H:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_N > σ^*_H-C [H:20][CH2:21]c1ccccn1.[NH2-:10]>>[H:20][NH2:10].[CH2-:21]c1ccccn1 10=20;20,21=21
n_N > σ^*_C-C [CH3:21][c:20]1ccccn1.[NH2-:10]>>[CH3-:21].c1ccn[c:20](c1)[NH2:10] 10=20;20,21=21
72

---

[H:13][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:12])[C:3]([H:4])([H:10])[H:11])[H:15])[H:14].[H:16][N-:5][H:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tpi\t6\t2')
n_N > σ^*_H-C [H:20][CH2:21]c1ccccn1.[NH2-:10]>>[H:20][NH2:10].[CH2-:21]c1ccccn1 10=20;20,21=21
n_N > π^*_C:C Cc1[cH:20][cH:21]ccn1.[NH2-:10]>>Cc1[cH:20]([cH-:21]ccn1)[NH2:10] 10=20;20,21=21
72

---

[H:13][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:12])[C:3]([H:4])([H:10])[H:11])[H:15])[H:14].[H:16][N-:5][H:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tpi\t2\t2')
n_N > σ^*_H-C [H:20][CH2:21]c1ccccn1.[NH2-:10]>>[H:20][NH2:10].[CH2-:21]c1ccccn1 10=20;20,21=21
n_N > π^*_C:C > π^*_C:C Cc1[cH:23][cH:22][cH:21][cH:20]n1.[NH2-:10]>>Cc1[cH-:23][cH:22][cH:21][cH:20](n1)[NH2:10] 10=20;20,21=21,22;22,23=23
72

---

[H:13][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:12])[C:3]([H:4])([H:10])[H:11])[H:15])[H:14].[H:16][N-:5][H:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '7\tpi\t8\t2')
n_N > σ^*_H-C [H:20][CH2:21]c1ccccn1.[NH2-:10]>>[H:20][NH2:10].[CH2-:21]c1ccccn1 10=20;20,21=21
n_N > π^*_C:C Cc1cc[cH:20][cH:21]n1.[NH2-:10]>>Cc1cc[cH:20]([cH-:21]n1)[NH2:10] 10=20;20,21=21
72

---

[H:14][C:6]1=[C:7]([C:4](=[C:5]([N:2]=[C:1]1[H:13])[H:12])[C:3]([H:8])([H:9])[H:11])[H:15].[H:16][N-:10][H:17]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '15\tsigma\t7\t2; 4\tpi\t5\t2')
n_N > π^*_C=N CC1=C[N:21]=[CH:20]C=C1.[NH2-:10]>>CC1=C[N-:21][CH:20](C=C1)[NH2:10] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=N[CH:23]=[C:22]1C.[NH2-:10]>>[H:20][NH2:10].C[C:22]1=[C:21]=CC=N[CH-:23]1 10=20;20,21=21,22;22,23=23
75

---

[H:14][C:6]1=[C:7]([C:4](=[C:5]([N:2]=[C:1]1[H:13])[H:12])[C:3]([H:8])([H:9])[H:11])[H:15].[H:16][N-:10][H:17]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '12\tsigma\t5\t2; 2\tpi\t1\t2')
n_N > π^*_C=N CC1=C[N:21]=[CH:20]C=C1.[NH2-:10]>>CC1=C[N-:21][CH:20](C=C1)[NH2:10] 10=20;20,21=21
n_N > σ^*_H-C > π^*_N=C [H:20][C:21]1=C(C=C[CH:23]=[N:22]1)C.[NH2-:10]>>[H:20][NH2:10].CC1=[C:21]=[N:22][CH-:23]C=C1 10=20;20,21=21,22;22,23=23
75

---

[H:14][C:6]1=[C:7]([C:4](=[C:5]([N:2]=[C:1]1[H:13])[H:12])[C:3]([H:8])([H:9])[H:11])[H:15].[H:16][N-:10][H:17]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_N > π^*_C=N CC1=C[N:21]=[CH:20]C=C1.[NH2-:10]>>CC1=C[N-:21][CH:20](C=C1)[NH2:10] 10=20;20,21=21
n_N > σ^*_C-C CC1=CN=[CH:20][CH:21]=C1.[NH2-:10]>>CC(=CN=[CH:20][NH2:10])C=[CH-:21] 10=20;20,21=21
75

---

[H:14][C:6]1=[C:7]([C:4](=[C:5]([N:2]=[C:1]1[H:13])[H:12])[C:3]([H:8])([H:9])[H:11])[H:15].[H:16][N-:10][H:17]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '15\tsigma\t7\t2; 6\tsigma\t1\t2')
n_N > π^*_C=N CC1=C[N:21]=[CH:20]C=C1.[NH2-:10]>>CC1=C[N-:21][CH:20](C=C1)[NH2:10] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=NC=C1C.[NH2-:10]>>[H:20][NH2:10].CC(=CN=[CH-:23])[C:21]#[CH:22] 10=20;20,21=21,22;22,23=23
75

---

[H:14][C:6]1=[C:7]([C:4](=[C:5]([N:2]=[C:1]1[H:13])[H:12])[C:3]([H:8])([H:9])[H:11])[H:15].[H:16][N-:10][H:17]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '5\tpi\t4\t2; 7\tsigma\t15\t2')
n_N > π^*_C=N CC1=C[N:21]=[CH:20]C=C1.[NH2-:10]>>CC1=C[N-:21][CH:20](C=C1)[NH2:10] 10=20;20,21=21
n_N > π^*_C=C > σ^*_C-H [H:23][C:22]1=CC=N[CH:20]=[C:21]1C.[NH2-:10]>>[H-:23].C[C:21]1=[C:22]=CC=N[CH:20]1[NH2:10] 10=20;20,21=21,22;22,23=23
75

---

[H:14][C:6]1=[C:7]([C:4](=[C:5]([N:2]=[C:1]1[H:13])[H:12])[C:3]([H:8])([H:9])[H:11])[H:15].[H:16][N-:10][H:17]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t4\t2', '1\tpi\t2\t2')
n_N > π^*_C=N CC1=C[N:21]=[CH:20]C=C1.[NH2-:10]>>CC1=C[N-:21][CH:20](C=C1)[NH2:10] 10=20;20,21=21
σ_C-C > π^*_C=N [CH3:10][C:11]1=C[N:21]=[CH:20]C=C1.[NH2-]>>[CH3:10][CH:20]1C=C[C+:11]=C[N-:21]1.[NH2-] 10,11=10,20;20,21=21
75

---

[H:13][C:6]1=[C:7]([N:2]=[C:1]([C:4](=[C:5]1[H:12])[C:3]([H:8])([H:9])[H:11])[H:15])[H:14].[H:16][N-:10][H:17]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '13\tsigma\t6\t2; 5\tpi\t4\t2')
n_N > π^*_C=N CC1=CC=C[N:21]=[CH:20]1.[NH2-:10]>>CC1=CC=C[N-:21][CH:20]1[NH2:10] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=CN=C[C:23](=[CH:22]1)C.[NH2-:10]>>[H:20][NH2:10].C[C-:23]1[CH:22]=[C:21]=CN=C1 10=20;20,21=21,22;22,23=23
78

---

[H:13][C:6]1=[C:7]([N:2]=[C:1]([C:4](=[C:5]1[H:12])[C:3]([H:8])([H:9])[H:11])[H:15])[H:14].[H:16][N-:10][H:17]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_N > π^*_C=N CC1=CC=C[N:21]=[CH:20]1.[NH2-:10]>>CC1=CC=C[N-:21][CH:20]1[NH2:10] 10=20;20,21=21
n_N > σ^*_C-C CC1=[CH:20][CH:21]=CN=C1.[NH2-:10]>>CC(=[CH:20][NH2:10])C=NC=[CH-:21] 10=20;20,21=21
78

---

[H:13][C:6]1=[C:7]([N:2]=[C:1]([C:4](=[C:5]1[H:12])[C:3]([H:8])([H:9])[H:11])[H:15])[H:14].[H:16][N-:10][H:17]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_N > π^*_C=N CC1=CC=C[N:21]=[CH:20]1.[NH2-:10]>>CC1=CC=C[N-:21][CH:20]1[NH2:10] 10=20;20,21=21
n_N > σ^*_C-C CC1=[CH:21][CH:20]=CN=C1.[NH2-:10]>>CC(=[CH-:21])C=NC=[CH:20][NH2:10] 10=20;20,21=21
78

---

[H:13][C:6]1=[C:7]([N:2]=[C:1]([C:4](=[C:5]1[H:12])[C:3]([H:8])([H:9])[H:11])[H:15])[H:14].[H:16][N-:10][H:17]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '6\tpi\t7\t2')
n_N > π^*_C=N CC1=CC=C[N:21]=[CH:20]1.[NH2-:10]>>CC1=CC=C[N-:21][CH:20]1[NH2:10] 10=20;20,21=21
n_N > π^*_C=C CC1=C[CH:20]=[CH:21]N=C1.[NH2-:10]>>CC1=C[CH:20]([CH-:21]N=C1)[NH2:10] 10=20;20,21=21
78

---

[H:13][C:6]1=[C:7]([N:2]=[C:1]([C:4](=[C:5]1[H:12])[C:3]([H:8])([H:9])[H:11])[H:15])[H:14].[H:16][N-:10][H:17]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '14\tsigma\t7\t2; 2\tpi\t1\t2')
n_N > π^*_C=N CC1=CC=C[N:21]=[CH:20]1.[NH2-:10]>>CC1=CC=C[N-:21][CH:20]1[NH2:10] 10=20;20,21=21
n_N > σ^*_H-C > π^*_N=C [H:20][C:21]1=CC=C([CH:23]=[N:22]1)C.[NH2-:10]>>[H:20][NH2:10].CC1=CC=[C:21]=[N:22][CH-:23]1 10=20;20,21=21,22;22,23=23
78

---

[H:13][C:6]1=[C:7]([N:2]=[C:1]([C:4](=[C:5]1[H:12])[C:3]([H:8])([H:9])[H:11])[H:15])[H:14].[H:16][N-:10][H:17]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '12\tsigma\t5\t2')
n_N > π^*_C=N CC1=CC=C[N:21]=[CH:20]1.[NH2-:10]>>CC1=CC=C[N-:21][CH:20]1[NH2:10] 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=C(C=NC=C1)C.[NH2-:10]>>[H:20][NH2:10].CC1=[C-:21]C=CN=C1 10=20;20,21=21
78

---

[H:14][C:6]1=[C:7]([C:4](=[C:5]([N:2]=[C:1]1[H:13])[H:12])[C:3]([H:8])([H:9])[H:11])[H:15].[H:16][N-:10][H:17]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tpi\t4\t2; 3\tsigma\t8\t2', '1\tpi\t2\t2')
n_N > π^*_C=N CC1=C[N:21]=[CH:20]C=C1.[NH2-:10]>>CC1=C[N-:21][CH:20](C=C1)[NH2:10] 10=20;20,21=21
σ_C-H > π_C=C > π^*_C=N [H:13][CH2:12][C:11]1=[CH:10][N:21]=[CH:20]C=C1.[NH2-]>>[H+:13].[CH2:12]=[C:11]1C=C[CH:20]2[CH:10]1[N-:21]2.[NH2-] 10,11=10,20;12,13=11,12;20,21=21
81

---

[H:13][C:6]1=[C:7]([N:2]=[C:1]([C:4](=[C:5]1[H:12])[C:3]([H:8])([H:9])[H:11])[H:15])[H:14].[H:16][N-:10][H:17]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '13\tsigma\t6\t2; 5\tsigma\t12\t2')
n_N > π^*_C=N CC1=CC=C[N:21]=[CH:20]1.[NH2-:10]>>CC1=CC=C[N-:21][CH:20]1[NH2:10] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][C:21]1=CN=CC(=[C:22]1[H:23])C.[NH2-:10]>>[H-:23].[H:20][NH2:10].CC1=[C:22]=[C:21]=CN=C1 10=20;20,21=21,22;22,23=23
84

---

[H:13][C:6]1=[C:7]([N:2]=[C:1]([C:4](=[C:5]1[H:12])[C:3]([H:8])([H:9])[H:11])[H:15])[H:14].[H:16][N-:10][H:17]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '6\tpi\t7\t2')
n_N > π^*_C=N CC1=CC=C[N:21]=[CH:20]1.[NH2-:10]>>CC1=CC=C[N-:21][CH:20]1[NH2:10] 10=20;20,21=21
n_N > π^*_C=C CC1=C[CH:20]=[CH:21]N=C1.[NH2-:10]>>CC1=C[CH:20]([CH-:21]N=C1)[NH2:10] 10=20;20,21=21
84

---

[H:13][C:6]1=[C:7]([N:2]=[C:1]([C:4](=[C:5]1[H:12])[C:3]([H:8])([H:9])[H:11])[H:15])[H:14].[H:16][N-:10][H:17]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '15\tsigma\t1\t2; 2\tsigma\t7\t2')
n_N > π^*_C=N CC1=CC=C[N:21]=[CH:20]1.[NH2-:10]>>CC1=CC=C[N-:21][CH:20]1[NH2:10] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-C [H:20][C:21]1=[N:22][CH:23]=CC=C1C.[NH2-:10]>>[H:20][NH2:10].CC(=CC=[CH-:23])[C:21]#[N:22] 10=20;20,21=21,22;22,23=23
84

---

[H:11][C:4]1=[C:3]([C@:1]([N-:2][C:6](=[C:5]1[C:7]([H:13])([H:14])[H:15])[H:12])([H:10])[N:8]([H:16])[H:17])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '4\tpi\t3\t2')
n_N > σ^*_C-H [H:21][C@@:20]1(C=CC(=C[N-:10]1)C)N>>[H-:21].CC1=C[N:10]=[C@:20](C=C1)N 10=20;20,21=21
n_N > π^*_C=C CC1=C[N-:10][C@H]([CH:21]=[CH:20]1)N>>CC1=C[N:10]2[CH:20]1[CH-:21][C@@H]2N 10=20;20,21=21
87

---

[H:11][C:4]1=[C:3]([C@:1]([N-:2][C:6](=[C:5]1[C:7]([H:13])([H:14])[H:15])[H:12])([H:10])[N:8]([H:16])[H:17])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_N > σ^*_C-H [H:21][C@@:20]1(C=CC(=C[N-:10]1)C)N>>[H-:21].CC1=C[N:10]=[C@:20](C=C1)N 10=20;20,21=21
n_N > σ^*_N-C CC1=C[N-:10][C@H:21](C=C1)[NH2:20]>>CC1=C[N:10]([C@@H-:21]C=C1)[NH2:20] 10=20;20,21=21
87

---

[H:11][C:4]1=[C:3]([C@@:1]([N-:2][C:6](=[C:5]1[C:7]([H:13])([H:14])[H:15])[H:12])([H:10])[N:8]([H:16])[H:17])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '4\tpi\t3\t2')
n_N > σ^*_C-H [H:21][C@:20]1(C=CC(=C[N-:10]1)C)N>>[H-:21].CC1=C[N:10]=[C@@:20](C=C1)N 10=20;20,21=21
n_N > π^*_C=C CC1=C[N-:10][C@@H]([CH:21]=[CH:20]1)N>>CC1=C[N:10]2[CH:20]1[CH-:21][C@H]2N 10=20;20,21=21
90

---

[H:11][C:4]1=[C:3]([C@@:1]([N-:2][C:6](=[C:5]1[C:7]([H:13])([H:14])[H:15])[H:12])([H:10])[N:8]([H:16])[H:17])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '13\tsigma\t7\t2; 5\tpi\t6\t2')
n_N > σ^*_C-H [H:21][C@:20]1(C=CC(=C[N-:10]1)C)N>>[H-:21].CC1=C[N:10]=[C@@:20](C=C1)N 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][CH2:21][C:22]1=[CH:23][N-:10][C@@H](C=C1)N>>[H:20][N:10]1[CH-:23][C:22](=[CH2:21])C=C[C@H]1N 10=20;20,21=21,22;22,23=23
90

---

[H:11][C:4]1=[C:3]([C@@:1]([N-:2][C:6](=[C:5]1[C:7]([H:13])([H:14])[H:15])[H:12])([H:10])[N:8]([H:16])[H:17])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('4\tsigma\t11\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-H [H:21][C@:20]1(C=CC(=C[N-:10]1)C)N>>[H-:21].CC1=C[N:10]=[C@@:20](C=C1)N 10=20;20,21=21
σ_C-H > σ^*_C-H [H:11][C:10]1=C[C@@:20]([N-]C=C1C)([H:21])N>>[H-:21].[H+:11].CC1=C[N-][C@@:20]2([C:10]1=C2)N 10,11=10,20;20,21=21
90

---

[H:11][C:4]1=[C:3]([C@@:1]([N-:2][C:6](=[C:5]1[C:7]([H:13])([H:14])[H:15])[H:12])([H:10])[N:8]([H:16])[H:17])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('6\tpi\t5\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-H [H:21][C@:20]1(C=CC(=C[N-:10]1)C)N>>[H-:21].CC1=C[N:10]=[C@@:20](C=C1)N 10=20;20,21=21
π_C=C > σ^*_C-H [H:21][C@:20]1(C=C[C:11](=[CH:10][N-]1)C)N>>[H-:21].C[C+:11]1C=C[C@:20]2([CH:10]1[N-]2)N 10,11=10,20;20,21=21
90

---

[H:10011][C:10004]1=[C:10003]([C@@:10001]([N-:10002][C:10006](=[C:10005]1[C:10007]([H:10013])([H:10014])[H:10015])[H:10012])([H:10010])[N:10008]([H:10016])[H:10017])[H:10009].[H:11][C:4]1=[C:3]([C@@:1]([N-:2][C:6](=[C:5]1[C:7]([H:13])([H:14])[H:15])[H:12])([H:10])[N:8]([H:16])[H:17])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-H [H:21][C@:20]1(C=CC(=C[N-:10]1)C)N.CC1=C[N-][C@@H](C=C1)N>>[H-:21].CC1=C[N-][C@@H](C=C1)N.CC1=C[N:10]=[C@@:20](C=C1)N 10=20;20,21=21
σ_C-N > σ^*_C-H [H:21][C@:20]1(C=CC(=C[N-]1)C)N.CC1=C[N-:11][C@@H:10](C=C1)N>>[H-:21].CC1=C[N-][C@@:20](C=C1)([C@H:10](C=CC(=C[N:11])C)N)N 10,11=10,20;20,21=21
92

---

[H:10011][C:10004]1=[C:10003]([C@@:10001]([N-:10002][C:10006](=[C:10005]1[C:10007]([H:10013])([H:10014])[H:10015])[H:10012])([H:10010])[N:10008]([H:10016])[H:10017])[H:10009].[H:11][C:4]1=[C:3]([C@@:1]([N-:2][C:6](=[C:5]1[C:7]([H:13])([H:14])[H:15])[H:12])([H:10])[N:8]([H:16])[H:17])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('10004\tpi\t10003\t2; 10001\tsigma\t10002\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-H [H:21][C@:20]1(C=CC(=C[N-:10]1)C)N.CC1=C[N-][C@@H](C=C1)N>>[H-:21].CC1=C[N-][C@@H](C=C1)N.CC1=C[N:10]=[C@@:20](C=C1)N 10=20;20,21=21
σ_C-N > π_C=C > σ^*_C-H [H:21][C@:20]1(C=CC(=C[N-]1)C)N.CC1=C[N-:13][C@@H:12]([CH:11]=[CH:10]1)N>>[H-:21].CC1=C[N-][C@@:20](C=C1)([CH:10]([CH:11]=[C@@H:12]N)C(=C[N:13])C)N 10,11=10,20;12,13=11,12;20,21=21
92

---

[H:10011][C:10004]1=[C:10003]([C@@:10001]([N-:10002][C:10006](=[C:10005]1[C:10007]([H:10013])([H:10014])[H:10015])[H:10012])([H:10010])[N:10008]([H:10016])[H:10017])[H:10009].[H:11][C:4]1=[C:3]([C@@:1]([N-:2][C:6](=[C:5]1[C:7]([H:13])([H:14])[H:15])[H:12])([H:10])[N:8]([H:16])[H:17])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('10001\tsigma\t10010\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-H [H:21][C@:20]1(C=CC(=C[N-:10]1)C)N.CC1=C[N-][C@@H](C=C1)N>>[H-:21].CC1=C[N-][C@@H](C=C1)N.CC1=C[N:10]=[C@@:20](C=C1)N 10=20;20,21=21
σ_C-H > σ^*_C-H [H:11][C@:10]1(C=CC(=C[N-]1)C)N.[H:21][C@:20]1(C=CC(=C[N-]1)C)N>>[H-:21].[H+:11].CC1=C[N-][C@:10](C=C1)([C@@:20]2(C=CC(=C[N-]2)C)N)N 10,11=10,20;20,21=21
92

---

[H:11][C:5]1=[C:6]([N-:2][C@@:1]([C:3](=[C:4]1[H:9])[C:7]([H:13])([H:14])[H:15])([H:10])[N:8]([H:16])[H:17])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '1\tsigma\t8\t2')
n_N > σ^*_C-H [H:21][C@@:20]1(C(=CC=C[N-:10]1)C)N>>[H-:21].CC1=CC=C[N:10]=[C@:20]1N 10=20;20,21=21
n_N > σ^*_C-N CC1=CC=C[N-:10][C@H:20]1[NH2:21]>>CC1=CC=C[N:10]=[C@@H:20]1.[NH2-:21] 10=20;20,21=21
93

---

[H:11][C:5]1=[C:6]([N-:2][C@@:1]([C:3](=[C:4]1[H:9])[C:7]([H:13])([H:14])[H:15])([H:10])[N:8]([H:16])[H:17])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-H [H:21][C@@:20]1(C(=CC=C[N-:10]1)C)N>>[H-:21].CC1=CC=C[N:10]=[C@:20]1N 10=20;20,21=21
n_N > σ^*_C-C CC1=[CH:20][CH:21]=C[N-:10][C@H]1N>>CC1=[CH:20][N:10]([C@H]1N)C=[CH-:21] 10=20;20,21=21
93

---

[H:11][C:5]1=[C:6]([N-:2][C@@:1]([C:3](=[C:4]1[H:9])[C:7]([H:13])([H:14])[H:15])([H:10])[N:8]([H:16])[H:17])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '5\tsigma\t11\t2')
n_N > σ^*_C-H [H:21][C@@:20]1(C(=CC=C[N-:10]1)C)N>>[H-:21].CC1=CC=C[N:10]=[C@:20]1N 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=C[N-:10][C@H](C(=C1)C)N>>[H-:21].CC1=C[C:20]2=C[N:10]2[C@H]1N 10=20;20,21=21
93

---

[H:11][C:5]1=[C:6]([N-:2][C@@:1]([C:3](=[C:4]1[H:9])[C:7]([H:13])([H:14])[H:15])([H:10])[N:8]([H:16])[H:17])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('3\tpi\t4\t2; 5\tsigma\t11\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-H [H:21][C@@:20]1(C(=CC=C[N-:10]1)C)N>>[H-:21].CC1=CC=C[N:10]=[C@:20]1N 10=20;20,21=21
σ_C-H > π_C=C > σ^*_C-H [H:13][C:12]1=C[N-][C@@:20]([C:10](=[CH:11]1)C)([H:21])N>>[H-:21].[H+:13].C[C:10]1=[C@@:20]([N-]C=[C:12]=[CH:11]1)N 10,11=10,20;12,13=11,12;20,21=21
93

---

[H:11][C:5]1=[C:6]([N-:2][C@@:1]([C:3](=[C:4]1[H:9])[C:7]([H:13])([H:14])[H:15])([H:10])[N:8]([H:16])[H:17])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('6\tsigma\t12\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-H [H:21][C@@:20]1(C(=CC=C[N-:10]1)C)N>>[H-:21].CC1=CC=C[N:10]=[C@:20]1N 10=20;20,21=21
σ_C-H > σ^*_C-H [H:11][C:10]1=CC=C([C@:20]([N-]1)([H:21])N)C>>[H-:21].[H+:11].CC1=CC=[C:10]2[C@@:20]1([N-]2)N 10,11=10,20;20,21=21
93

---

[H:11][C:5]1=[C:6]([N-:2][C@:1]([C:3](=[C:4]1[H:9])[C:7]([H:13])([H:14])[H:15])([H:10])[N:8]([H:16])[H:17])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '10\tsigma\t1\t2; 3\tpi\t4\t2')
n_N > σ^*_C-H [H:21][C@:20]1(C(=CC=C[N-:10]1)C)N>>[H-:21].CC1=CC=C[N:10]=[C@@:20]1N 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C@:21]1([C:22](=[CH:23]C=C[N-:10]1)C)N>>[H:20][N:10]1C=C[CH-:23][C:22](=[C@:21]1N)C 10=20;20,21=21,22;22,23=23
96

---

[H:11][C:5]1=[C:6]([N-:2][C@:1]([C:3](=[C:4]1[H:9])[C:7]([H:13])([H:14])[H:15])([H:10])[N:8]([H:16])[H:17])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '7\tsigma\t13\t2')
n_N > σ^*_C-H [H:21][C@:20]1(C(=CC=C[N-:10]1)C)N>>[H-:21].CC1=CC=C[N:10]=[C@@:20]1N 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20]C1=CC=C[N-:10][C@@H]1N>>[H-:21].[CH2:20]1C2=CC=C[N:10]1[C@@H]2N 10=20;20,21=21
96

---

[H:11][C:5]1=[C:6]([N-:2][C@:1]([C:3](=[C:4]1[H:9])[C:7]([H:13])([H:14])[H:15])([H:10])[N:8]([H:16])[H:17])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '12\tsigma\t6\t2')
n_N > σ^*_C-H [H:21][C@:20]1(C(=CC=C[N-:10]1)C)N>>[H-:21].CC1=CC=C[N:10]=[C@@:20]1N 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=CC=C([C@H]([N-:10]1)N)C>>[H:20][N:10]1[C-:21]=CC=C([C@H]1N)C 10=20;20,21=21
96

---

[H:10011][C:10005]1=[C:10006]([N-:10002][C@:10001]([C:10003](=[C:10004]1[H:10009])[C:10007]([H:10013])([H:10014])[H:10015])([H:10010])[N:10008]([H:10016])[H:10017])[H:10012].[H:11][C:5]1=[C:6]([N-:2][C@:1]([C:3](=[C:4]1[H:9])[C:7]([H:13])([H:14])[H:15])([H:10])[N:8]([H:16])[H:17])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '10005\tpi\t10006\t2; 10002\tsigma\t10001\t2')
n_N > σ^*_C-H [H:21][C@:20]1(C(=CC=C[N-:10]1)C)N.CC1=CC=C[N-][C@@H]1N>>[H-:21].CC1=CC=C[N-][C@@H]1N.CC1=CC=C[N:10]=[C@@:20]1N 10=20;20,21=21
n_N > π^*_C=C > σ^*_N-C CC1=C[CH:20]=[CH:21][N-:22][C@@H:23]1N.CC1=CC=C[N-:10][C@@H]1N>>CC1=CC=C[N:10]([C@@H]1N)[CH:20](C=C(C)[C@H-:23]N)[CH:21]=[N-:22] 10=20;20,21=21,22;22,23=23
97

---

[H:12][c:2]1[c:6]([n:7][c:8]([c:9]([c:1]1[C:3]([H:4])([H:10])[H:11])[H:15])[H:14])[H:13].[H:16][N-:5][H:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tpi\t2\t2')
n_N > σ^*_H-C [H:20][CH2:21]c1ccncc1.[NH2-:10]>>[H:20][NH2:10].[CH2-:21]c1ccncc1 10=20;20,21=21
n_N > π^*_C-C Cc1[cH:21][cH:20]ncc1.[NH2-:10]>>[cH-:21]=c(C)c=cn=[cH:20][NH2:10] 10=20;20,21=21
99

---

[H:12][c:2]1[c:6]([n:7][c:8]([c:9]([c:1]1[C:3]([H:4])([H:10])[H:11])[H:15])[H:14])[H:13].[H:16][N-:5][H:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '14\tsigma\t8\t2; 9\tpi\t1\t2')
n_N > σ^*_H-C [H:20][CH2:21]c1ccncc1.[NH2-:10]>>[H:20][NH2:10].[CH2-:21]c1ccncc1 10=20;20,21=21
n_N > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][c:23](ccn1)C.[NH2-:10]>>[H:20][NH2:10].[cH:22]=[c:21]n=cc=[c-:23]C 10=20;20,21=21,22;22,23=23
99

---

[H:13][C:9]1([C:1](=[O:2])[C:3]([C:6](=[O:7])[C:8]1([H:11])[H:12])([H:4])[C:10]([H:15])([H:16])[H:17])[H:14].[H:18][N-:5][H:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t9\t2; 8\tsigma\t11\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][C:21]1([C:22](=[O:23])CCC1=O)C.[NH2-:10]>>[H:20][NH2:10].C[C:21]1=[C:22](CCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-H [H:20][CH:21]1[CH:22](C(=O)C(C1=O)C)[H:23].[NH2-:10]>>[H-:23].[H:20][NH2:10].CC1C(=O)[CH:21]=[CH:22]C1=O 10=20;20,21=21,22;22,23=23
102

---

[H:13][C:9]1([C:1](=[O:2])[C:3]([C:6](=[O:7])[C:8]1([H:11])[H:12])([H:4])[C:10]([H:15])([H:16])[H:17])[H:14].[H:18][N-:5][H:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tpi\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][C:21]1([C:22](=[O:23])CCC1=O)C.[NH2-:10]>>[H:20][NH2:10].C[C:21]1=[C:22](CCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
π_C=O > σ^*_H-C > π^*_C=O [H:20][C:21]1([C:22](=[O:23])CC[C:10]1=[O:11])C.[NH2-]>>[H:20][C:10]1(CC[C:22](=[C:21]1C)[O-:23])[O+:11].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
102

---

[H:13][C:9]1([C:1](=[O:2])[C:3]([C:6](=[O:7])[C:8]1([H:11])[H:12])([H:4])[C:10]([H:15])([H:16])[H:17])[H:14].[H:18][N-:5][H:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][C:21]1([C:22](=[O:23])CCC1=O)C.[NH2-:10]>>[H:20][NH2:10].C[C:21]1=[C:22](CCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1CC(=O)[C:21]([C:22]1=[O:23])([H:20])C.[NH2-]>>[H:10][H:20].C[C:21]1=[C:22]([CH+:11]CC1=O)[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
102

---

[H:10013][C:10009]1([C:10001](=[O:10002])[C:10003]([C:10006](=[O:10007])[C:10008]1([H:10011])[H:10012])([H:10004])[C:10010]([H:10015])([H:10016])[H:10017])[H:10014].[H:13][C:9]1([C:1](=[O:2])[C:3]([C:6](=[O:7])[C:8]1([H:11])[H:12])([H:4])[C:10]([H:15])([H:16])[H:17])[H:14].[H:18][N-:5][H:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][C:21]1([C:22](=[O:23])CCC1=O)C.CC1C(=O)CCC1=O.[NH2-:10]>>[H:20][NH2:10].CC1C(=O)CCC1=O.C[C:21]1=[C:22](CCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][C:10]1(C(=O)CCC1=O)C.[H:20][C:21]1([C:22](=[O:23])CCC1=O)C.[NH2-]>>[H+:11].[H:20][C:10]1(C(=O)CCC1=O)C.C[C:21]1=[C:22](CCC1=O)[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
104

---

[H:4][C:3]([H:7])([H:8])[C:1](=[O:2])[Cl:6].[H:9][N-:5][H:10]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])Cl.[NH2-:10]>>[H:20][NH2:10].[CH2:21]=[C:22]([O-:23])Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C [CH3:21][C:20](=O)Cl.[NH2-:10]>>[CH3-:21].[C:20](=O)([NH2:10])Cl 10=20;20,21=21
105

---

[H:10005][C:10004](=[C:10001]([O-:10002])[Cl:10003])[H:10006].[H:5][C:4](=[C:1]([O-:2])[Cl:3])[H:6]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C=C([O-])Cl.C=[C:20]([O-:10])[Cl:21]>>C=[C:20]=[O:10].C=C([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-Cl > σ^*_C-Cl C=[C:10]([O-])[Cl:11].C=[C:20]([O-])[Cl:21]>>C=[C:10]([C:20](=C)[O-])[O-].[Cl-:21].[Cl+:11] 10,11=10,20;20,21=21
110

---

[H:9][C:1]([H:10])([H:11])[C:3]([H:4])([H:8])[N+:2](=[O:6])[O-:7].[H:12][N-:5][H:13]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('9\tsigma\t1\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-C [H:20][CH:21](C)[N+](=O)[O-].[NH2-:10]>>[H:20][NH2:10].C[CH-:21][N+](=O)[O-] 10=20;20,21=21
σ_H-C > σ^*_H-C [H:10][CH2:11][CH:21]([H:20])[N+](=O)[O-].[NH2-]>>[H:10][H:20].[CH2+:11][CH-:21][N+](=O)[O-].[NH2-] 10,11=10,20;20,21=21
114

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][N-:5][H:28]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t1\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_O=C > σ^*_C-C C[C:23](=O)[CH2:22][C:21](=[O:20])Cc1ccccc1.[NH2-:10]>>C[C-:23]=O.[CH2:22]=[C:21](Cc1ccccc1)[O:20][NH2:10] 10=20;20,21=21,22;22,23=23
117

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][N-:5][H:28]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C:C CC(=O)CC(=O)C[c:21]1cccc[cH:20]1.[NH2-:10]>>CC(=O)CC(=O)C[c-:21]1cccc[cH:20]1[NH2:10] 10=20;20,21=21
117

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][N-:5][H:28]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tpi\t11\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C-C CC(=O)CC(=O)Cc1ccc[cH:21][cH:20]1.[NH2-:10]>>[cH-:21]=cc=cc(=[cH:20][NH2:10])CC(=O)CC(=O)C 10=20;20,21=21
117

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][N-:5][H:28]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_O=C C[C:21](=[O:20])CC(=O)Cc1ccccc1.[NH2-:10]>>C[C-:21](CC(=O)Cc1ccccc1)[O:20][NH2:10] 10=20;20,21=21
117

---

[H:10021][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10020])[H:10019])[C:10008]([H:10017])([H:10018])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10016])[C:10001](=[O:10002])[C:10015]([H:10024])([H:10025])[H:10026])[H:10023])[H:10022].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][N-:5][H:28]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC(=O)CC(=O)Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].CC(=O)CC(=O)Cc1ccccc1.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.C[C:11](=O)[CH2:10]C(=O)Cc1ccccc1.[NH2-]>>[H:20][CH2:10]C(=O)Cc1ccccc1.C[C+:11]=O.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
119

---

[H:10024][c:10013]1[c:10014]([c:10015]([c:10010]([c:10011]([c:10012]1[H:10023])[H:10022])[C:10009]([H:10020])([H:10021])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10016])[C:10006](=[O:10007])[C:10008]([H:10017])([H:10018])[H:10019])[H:10026])[H:10025].[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])[H:26])[H:25].[H:27][N-:5][H:28]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC(=O)CC(=O)Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].CC(=O)CC(=O)Cc1ccccc1.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12]([C:11](=[O:10])C)C(=O)Cc1ccccc1.[H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.[NH2-]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C(=O)Cc1ccccc1)C.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[NH2-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
121

---

[H:10024][c:10013]1[c:10014]([c:10015]([c:10010]([c:10011]([c:10012]1[H:10023])[H:10022])[C:10009]([H:10020])([H:10021])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10016])[C:10006](=[O:10007])[C:10008]([H:10017])([H:10018])[H:10019])[H:10026])[H:10025].[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])[H:26])[H:25].[H:27][N-:5][H:28]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC(=O)CC(=O)Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].CC(=O)CC(=O)Cc1ccccc1.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.C[C:13](=O)[CH2:12][C:11](=[O:10])Cc1ccccc1.[NH2-]>>[H:20][O:10][C:11](=[CH2:12])Cc1ccccc1.C[C+:13]=O.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[NH2-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
121

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][N-:5][H:28]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t8\t2; 9\tsigma\t10\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C:C [H:20][CH:21]([c:22]1cccc[cH:23]1)C(=O)CC(=O)C.[NH2-:10]>>[H:20][NH2:10].CC(=O)CC(=O)[CH:21]=[c:22]1[cH-:23]cccc1 10=20;20,21=21,22;22,23=23
122

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][N-:5][H:28]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C:C CC(=O)CC(=O)Cc1cc[cH:21][cH:20]c1.[NH2-:10]>>CC(=O)CC(=O)Cc1cc[cH-:21][cH:20](c1)[NH2:10] 10=20;20,21=21
122

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][N-:5][H:28]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t20\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][c:20]1cccc(c1)CC(=O)CC(=O)C.[NH2-:10]>>[H-:21].CC(=O)CC(=O)Cc1ccc[c:20](c1)[NH2:10] 10=20;20,21=21
122

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][N-:5][H:28]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t14\t2; 13\tpi\t12\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1CC(=O)CC(=O)C.[NH2-:10]>>[H:20][NH2:10].[cH-:23]=cc=c([c:21]=[cH:22])CC(=O)CC(=O)C 10=20;20,21=21,22;22,23=23
122

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][N-:5][H:28]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t13\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C:C CC(=O)CC(=O)Cc1[cH:20][cH:21]ccc1.[NH2-:10]>>CC(=O)CC(=O)Cc1ccc[cH-:21][cH:20]1[NH2:10] 10=20;20,21=21
122

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][N-:5][H:28]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t11\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][c:21]1cccc(c1)CC(=O)CC(=O)C.[NH2-:10]>>[H:20][NH2:10].CC(=O)CC(=O)Cc1ccc[c-:21]c1 10=20;20,21=21
122

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])[H:26])[H:25].[H:27][N-:5][H:28]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('27\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.[H:10][NH-:11]>>[H:20][H:10].CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[NH:11] 10,11=10,20;20,21=21,22;22,23=23
125

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t9\t2; 1\tsigma\t3\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21](c1ccccc1)[C:22](=O)[CH2:23]C(=O)Cl.[NH2-:10]>>[H:20][NH2:10].[CH2-:23]C(=O)Cl.c1ccc(cc1)[CH:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
127

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tpi\t10\t2; 9\tsigma\t1\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C-C > σ^*_C-C c1c[cH:20][c:21](cc1)[CH2:22][C:23](=O)CC(=O)Cl.[NH2-:10]>>[CH2:22]=[c:21]=cc=cc=[cH:20][NH2:10].C([C-:23]=O)C(=O)Cl 10=20;20,21=21,22;22,23=23
127

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tpi\t10\t2; 9\tsigma\t17\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C-C > σ^*_C-H [H:23][CH:22]([c:21]1[cH:20]cccc1)C(=O)CC(=O)Cl.[NH2-:10]>>[H-:23].c(=cc=[c:21]=[CH:22]C(=O)CC(=O)Cl)c=[cH:20][NH2:10] 10=20;20,21=21,22;22,23=23
127

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t11\t2; 12\tsigma\t13\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1CC(=O)CC(=O)Cl.[NH2-:10]>>[H:20][NH2:10].[cH-:23]1[cH]cc([c:21][cH:22]1)CC(=O)CC(=O)Cl 10=20;20,21=21,22;22,23=23
127

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t20\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][c:20]1cccc(c1)CC(=O)CC(=O)Cl.[NH2-:10]>>[H-:21].c1cc(c[c:20](c1)[NH2:10])CC(=O)CC(=O)Cl 10=20;20,21=21
127

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t21\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][c:20]1ccc(cc1)CC(=O)CC(=O)Cl.[NH2-:10]>>[H-:21].c1c[c:20](ccc1CC(=O)CC(=O)Cl)[NH2:10] 10=20;20,21=21
127

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t15\t2; 14\tpi\t13\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1CC(=O)CC(=O)Cl.[NH2-:10]>>[H:20][NH2:10].[cH-:23]=cc=c([c:21]=[cH:22])CC(=O)CC(=O)Cl 10=20;20,21=21,22;22,23=23
127

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tpi\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
π_C=O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[C:10](=[O:11])Cl.[NH2-]>>[H:20][C:10]([CH:21]=[C:22](Cc1ccccc1)[O-:23])([O+:11])Cl.[NH2-] 10,11=10,20;20,21=21,22;22,23=23
127

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])[CH2:11][c:10]1ccccc1)C(=O)Cl.[NH2-]>>[H:20][c:10]1ccccc1.[CH2+:11][C:22](=[CH:21]C(=O)Cl)[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
127

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1[cH:10][cH:11]ccc1)C(=O)Cl.[NH2-]>>[H:20][cH:10]1[cH+:11]cccc1C[C:22](=[CH:21]C(=O)Cl)[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
127

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](c1ccccc1)[C:22](=[O:23])[CH:21]([H:20])C(=O)Cl.[NH2-]>>[H:10][H:20].c1ccc(cc1)[CH+:11][C:22](=[CH:21]C(=O)Cl)[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
127

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[Cl:15])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)[CH2:11][c:10]1ccccc1)[C:22](=[O:23])Cl.[NH2-]>>[H:20][c:10]1ccccc1.[CH2+:11]C(=O)[CH:21]=[C:22]([O-:23])Cl.[NH2-] 10,11=10,20;20,21=21,22;22,23=23
130

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tpi\t13\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C-C [cH:21]1[cH:20]cc(cc1)CC(=O)CC(=O)Cl.[NH2-:10]>>[cH-:21]=cc=c(c=[cH:20][NH2:10])CC(=O)CC(=O)Cl 10=20;20,21=21
132

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2; 8\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
n_Cl > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[C:11](=[O:10])[Cl:12].[NH2-]>>[H:20][O:10][C:11](=[Cl+:12])[CH:21]=[C:22](Cc1ccccc1)[O-:23].[NH2-] 10,11=10,20;12=11;20,21=21,22;22,23=23
132

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10](c1ccccc1)[C:22](=[O:23])[CH:21]([H:20])C(=O)Cl.[NH2-]>>[H+:11].[H:20][CH:10](c1ccccc1)[C:22](=[CH:21]C(=O)Cl)[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
132

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C[c:10]1cccc[cH:11]1)C(=O)Cl.[NH2-]>>[H:20][c:10]1(cccc[cH+:11]1)C[C:22](=[CH:21]C(=O)Cl)[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
132

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C[c:11]1cccc[cH:10]1)C(=O)Cl.[NH2-]>>[H:20][cH:10]1cccc[c+:11]1C[C:22](=[CH:21]C(=O)Cl)[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
132

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1cc[cH:10][cH:11]c1)C(=O)Cl.[NH2-]>>[H:20][cH:10]1ccc(c[cH+:11]1)C[C:22](=[CH:21]C(=O)Cl)[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
132

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tpi\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1c[cH:10][cH:11]cc1)C(=O)Cl.[NH2-]>>[H:20][cH:10]=cc(=cc=[cH+:11])C[C:22](=[CH:21]C(=O)Cl)[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
132

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[Cl:15])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tpi\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])Cl 10=20;20,21=21,22;22,23=23
π_C=O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:10](=[O:11])Cc1ccccc1)[C:22](=[O:23])Cl.[NH2-]>>[H:20][C:10](Cc1ccccc1)([CH:21]=[C:22]([O-:23])Cl)[O+:11].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
135

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[Cl:15])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tpi\t9\t2; 10\tsigma\t19\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_C-H > π_C-C > σ^*_H-C > π^*_C=O [H:13][c:12]1ccc[cH:10][c:11]1CC(=O)[CH:21]([H:20])[C:22](=[O:23])Cl.[NH2-]>>[H+:13].[H:20][cH:10]=cc=c[c:12]=[c:11]CC(=O)[CH:21]=[C:22]([O-:23])Cl.[NH2-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
135

---

[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
n_O > σ^*_C:C [cH:21]1ccc(c[cH:20]1)CC(=O)/C=C(\[O-:10])/Cl>>[cH-:21]1ccc2c[cH:20]1[O:10]/C(=C\C(=O)C2)/Cl 10=20;20,21=21
137

---

[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
n_O > σ^*_C:C c1cc[c:21]([cH:20]c1)CC(=O)/C=C(\[O-:10])/Cl>>c1cc[c-:21]2[cH:20](c1)[O:10]C(=CC(=O)C2)Cl 10=20;20,21=21
137

---

[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tpi\t4\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C [cH:21]1[cH:20]cc(cc1)CC(=O)/C=C(\[O-:10])/Cl>>[cH-:21]=cc=c1c[cH:20][O:10]/C(=C\C(=O)C1)/Cl 10=20;20,21=21
137

---

[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t19\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](c1ccccc1)C(=O)/C=C(\[O-:10])/Cl>>[H-:21].c1ccc(cc1)[CH:20]2C(=O)C=C([O:10]2)Cl 10=20;20,21=21
137

---

[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C c1ccc(cc1)[CH2:21][C:20](=O)/C=C(\[O-:10])/Cl>>[CH2-:21]c1ccccc1.C1=C([O:10][C:20]1=O)Cl 10=20;20,21=21
137

---

[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl c1cc[c:10](cc1)[CH2:11]C(=O)/C=[C:20](\[O-])/[Cl:21]>>[CH2+:11]C(=O)/C=[C:20](/[c:10]1ccccc1)\[O-].[Cl-:21] 10,11=10,20;20,21=21
137

---

[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tpi\t11\t2; 13\tsigma\t21\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-Cl [H:13]/[C:12](=[C:20](/[O-])\[Cl:21])/[C:11](=[O:10])Cc1ccccc1>>[H+:13].c1ccc(cc1)C[C:11]2=[C:12]=[C:20]([O:10]2)[O-].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
137

---

[H:10014][c:10004]1[c:10009]([c:10008]([c:10007]([c:10006]([c:10005]1[H:10015])[H:10016])[C:10010]([H:10019])([H:10020])[C:10011](=[O:10012])/[C:10013](=[C:10001](\[O-:10002])/[Cl:10003])/[H:10021])[H:10017])[H:10018].[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tpi\t10013\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=C(\[O-])/Cl.c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].c1ccc(cc1)CC(=O)/C=C(\[O-])/Cl.[Cl-:21] 10=20;20,21=21
π_C=C > σ^*_C-Cl c1ccc(cc1)CC(=O)/[CH:11]=[C:10](\[O-])/Cl.c1ccc(cc1)CC(=O)/C=[C:20](\[O-])/[Cl:21]>>c1ccc(cc1)CC(=O)/C=[C:20](/[C:10]([CH+:11]C(=O)Cc2ccccc2)([O-])Cl)\[O-].[Cl-:21] 10,11=10,20;20,21=21
139

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23].[H:28][N-:5][H:29]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t8\t2; 9\tpi\t14\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.[NH2-:10]>>[H:20][NH2:10].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > π^*_C-C [H:20][CH:21]([c:22]1[cH:23]cccc1)C(=O)CC(=O)OC.[NH2-:10]>>[H:20][NH2:10].[cH-:23]=cc=cc=[c:22]=[CH:21]C(=O)CC(=O)OC 10=20;20,21=21,22;22,23=23
140

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23].[H:28][N-:5][H:29]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '24\tsigma\t14\t2; 9\tsigma\t10\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.[NH2-:10]>>[H:20][NH2:10].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1CC(=O)CC(=O)OC.[NH2-:10]>>[H:20][NH2:10].COC(=O)CC(=O)C[c:22]1[cH-:23]ccc[c:21]1 10=20;20,21=21,22;22,23=23
140

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23].[H:28][N-:5][H:29]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t22\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.[NH2-:10]>>[H:20][NH2:10].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][c:20]1ccc(cc1)CC(=O)CC(=O)OC.[NH2-:10]>>[H-:21].COC(=O)CC(=O)Cc1cc[c:20](cc1)[NH2:10] 10=20;20,21=21
140

---

[H:10022][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10021])[H:10020])[C:10008]([H:10018])([H:10019])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10017])[C:10001](=[O:10002])[O:10015][C:10016]([H:10025])([H:10026])[H:10027])[H:10024])[H:10023].[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23].[H:28][N-:5][H:29]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.COC(=O)CC(=O)Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].COC(=O)CC(=O)Cc1ccccc1.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CO[C:11](=O)[CH2:10]C(=O)Cc1ccccc1.[NH2-]>>[H:20][CH2:10]C(=O)Cc1ccccc1.CO[C+:11]=O.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
142

---

[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])[H:27])[H:26].[H:28][N-:5][H:29]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.[NH2-:10]>>[H:20][NH2:10].COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[C:11](=O)[O:10]C.[NH2-]>>[H:20][O:10]C.c1ccc(cc1)C[C:22](=[CH:21][C+:11]=O)[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
143

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23].[H:28][N-:5][H:29]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tpi\t9\t2; 8\tsigma\t6\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.[NH2-:10]>>[H:20][NH2:10].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C-C > σ^*_C-C COC(=O)C[C:23](=O)[CH2:22][c:21]1[cH:20]cccc1.[NH2-:10]>>COC(=O)C[C-:23]=O.[CH2:22]=[c:21]=cc=cc=[cH:20][NH2:10] 10=20;20,21=21,22;22,23=23
145

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23].[H:28][N-:5][H:29]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tpi\t11\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.[NH2-:10]>>[H:20][NH2:10].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C-C COC(=O)CC(=O)Cc1ccc[cH:21][cH:20]1.[NH2-:10]>>[cH-:21]=cc=cc(=[cH:20][NH2:10])CC(=O)CC(=O)OC 10=20;20,21=21
145

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23].[H:28][N-:5][H:29]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.[NH2-:10]>>[H:20][NH2:10].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C:C COC(=O)CC(=O)Cc1cc[cH:21][cH:20]c1.[NH2-:10]>>COC(=O)CC(=O)Cc1cc[cH-:21][cH:20](c1)[NH2:10] 10=20;20,21=21
145

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23].[H:28][N-:5][H:29]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.[NH2-:10]>>[H:20][NH2:10].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C:C COC(=O)CC(=O)Cc1cc[cH:20][cH:21]c1.[NH2-:10]>>COC(=O)CC(=O)Cc1c[cH-:21][cH:20](cc1)[NH2:10] 10=20;20,21=21
145

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23].[H:28][N-:5][H:29]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t13\t2; 12\tsigma\t11\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.[NH2-:10]>>[H:20][NH2:10].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)CC(=O)CC(=O)OC.[NH2-:10]>>[H:20][NH2:10].COC(=O)CC(=O)Cc1c[cH-:23][cH:22][c:21]c1 10=20;20,21=21,22;22,23=23
145

---

[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])[H:27])[H:26].[H:28][N-:5][H:29]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.[NH2-:10]>>[H:20][NH2:10].COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1cc[cH:11][cH:10]c1)C(=O)OC.[NH2-]>>[H:20][cH:10]1cc(cc[cH+:11]1)C[C:22](=[CH:21]C(=O)OC)[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
148

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][N-:5][H:33]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t15\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[NH2-:10]>>[H:20][NH2:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-N C[N:21](C)[C:20](=O)CC(=O)Cc1ccccc1.[NH2-:10]>>C[N-:21]C.c1ccc(cc1)CC(=O)C[C:20](=O)[NH2:10] 10=20;20,21=21
150

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][N-:5][H:33]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 15\tsigma\t16\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[NH2-:10]>>[H:20][NH2:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_O=C > σ^*_N-C [CH3:23][N:22](C)[C:21](=[O:20])CC(=O)Cc1ccccc1.[NH2-:10]>>[CH3-:23].C[N:22]=[C:21](CC(=O)Cc1ccccc1)[O:20][NH2:10] 10=20;20,21=21,22;22,23=23
150

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][N-:5][H:33]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[NH2-:10]>>[H:20][NH2:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C[c:10]1cccc[cH:11]1)[C:22](=[O:23])N(C)C.[NH2-]>>[H:20][c:10]1(cccc[cH+:11]1)CC(=O)[CH:21]=[C:22](N(C)C)[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
150

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][N-:5][H:33]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('21\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[NH2-:10]>>[H:20][NH2:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1ccccc1CC(=O)[CH:21]([H:20])[C:22](=[O:23])N(C)C.[NH2-]>>[H:10][H:20].CN(C)[C:22](=[CH:21]C(=O)Cc1cccc[c+:11]1)[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
150

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][N-:5][H:33]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t12\t2; 13\tsigma\t14\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[NH2-:10]>>[H:20][NH2:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)CC(=O)CC(=O)N(C)C.[NH2-:10]>>[H:20][NH2:10].CN(C)C(=O)CC(=O)C[c]1[cH-:23][cH:22][c:21]cc1 10=20;20,21=21,22;22,23=23
155

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][N-:5][H:33]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tpi\t14\t2; 13\tsigma\t24\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[NH2-:10]>>[H:20][NH2:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)CC(=O)CC(=O)N(C)C.[NH2-:10]>>[H-:23].[cH:21]=[c:22]c=cc=[c:20](CC(=O)CC(=O)N(C)C)[NH2:10] 10=20;20,21=21,22;22,23=23
155

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][N-:5][H:33]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[NH2-:10]>>[H:20][NH2:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C[c:11]1cccc[cH:10]1)[C:22](=[O:23])N(C)C.[NH2-]>>[H:20][cH:10]1cccc[c+:11]1CC(=O)[CH:21]=[C:22](N(C)C)[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
155

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][N-:5][H:33]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[NH2-:10]>>[H:20][NH2:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])[N:10](C)C.[NH2-]>>[H:20][N+:10](C)(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[NH2-] 10=20;20,21=21,22;22,23=23
155

---

[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21].[H:23][N-:5][H:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t1\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_N#C > σ^*_C-C c1ccc(cc1)C[C:23](=O)[CH2:22][C:21]#[N:20].[NH2-:10]>>[CH2:22]=[C:21]=[N:20][NH2:10].c1ccc(cc1)C[C-:23]=O 10=20;20,21=21,22;22,23=23
160

---

[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21].[H:23][N-:5][H:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tpi\t9\t2; 10\tpi\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])C[c:11]1[cH:10]cc[cH:13][cH:12]1.[NH2-]>>[H:20][cH:10]=cc=[cH+:13].[cH:12]=[c:11]C[C:22](=[CH:21]C#N)[O-:23].[NH2-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
160

---

[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21].[H:23][N-:5][H:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('20\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1ccc(cc1)C[C:22](=[O:23])[CH:21]([H:20])C#N.[NH2-]>>[H:10][H:20].c1cc(cc[c+:11]1)C[C:22](=[CH:21]C#N)[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
160

---

[H:21][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:20])[H:19])[C:6]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[N+:13](=[O:14])[O-:15])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C c1ccc(cc1)C[C:20](=O)[CH2:21][N+](=O)[O-].[NH2-:10]>>[CH2-:21][N+](=O)[O-].c1ccc(cc1)C[C:20](=O)[NH2:10] 10=20;20,21=21
163

---

[H:21][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:20])[H:19])[C:6]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[N+:13](=[O:14])[O-:15])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tpi\t8\t2; 7\tpi\t12\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C-C > π^*_C-C c1c[cH:23][c:22]([cH:21][cH:20]1)CC(=O)C[N+](=O)[O-].[NH2-:10]>>[cH-:23]=cc=[cH:20][NH2:10].[cH:21]=[c:22]CC(=O)C[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
163

---

[H:21][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:20])[H:19])[C:6]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[N+:13](=[O:14])[O-:15])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C:C c1cc[c:21]([cH:20]c1)CC(=O)C[N+](=O)[O-].[NH2-:10]>>c1cc[c-:21]([cH:20](c1)[NH2:10])CC(=O)C[N+](=O)[O-] 10=20;20,21=21
163

---

[H:21][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:20])[H:19])[C:6]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[N+:13](=[O:14])[O-:15])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t12\t2; 11\tsigma\t22\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)CC(=O)C[N+](=O)[O-].[NH2-:10]>>[H-:23].[cH:21]=[c:22]c=cc=[c:20](CC(=O)C[N+](=O)[O-])[NH2:10] 10=20;20,21=21,22;22,23=23
163

---

[H:21][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:20])[H:19])[C:6]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[N+:13](=[O:14])[O-:15])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t14\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_N=O c1ccc(cc1)CC(=O)C[N+:20](=[O:21])[O-].[NH2-:10]>>c1ccc(cc1)CC(=O)C[N+:20]([NH2:10])([O-:21])[O-] 10=20;20,21=21
163

---

[H:21][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:20])[H:19])[C:6]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[N+:13](=[O:14])[O-:15])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t13\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_O-N c1ccc(cc1)CC(=O)C[N+:21](=O)[O-:20].[NH2-:10]>>c1ccc(cc1)CC(=O)C[N:21]=O.[NH2:10][O-:20] 10=20;20,21=21
163

---

[H:21][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:20])[H:19])[C:6]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[N+:13](=[O:14])[O-:15])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tpi\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccc[cH:11][cH:10]1)[N+](=O)[O-].[NH2-]>>[H:20][cH:10]=c(c=cc=[cH+:11])C[C:22](=[CH:21][N+](=O)[O-])[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
163

---

[H:10021][c:10010]1[c:10011]([c:10012]([c:10007]([c:10008]([c:10009]1[H:10020])[H:10019])[C:10006]([H:10017])([H:10018])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10016])[N+:10013](=[O:10014])[O-:10015])[H:10023])[H:10022].[H:21][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:20])[H:19])[C:6]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[N+:13](=[O:14])[O-:15])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].c1ccc(cc1)CC(=O)C[N+](=O)[O-].[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)CC(=O)C[N+](=O)[O-].c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10](C(=O)Cc1ccccc1)[N+](=O)[O-].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].[NH2-]>>[H+:11].[H:20][CH:10](C(=O)Cc1ccccc1)[N+](=O)[O-].c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
165

---

[H:4][C:3]([H:9])([C:1]#[N:2])[N+:6](=[O:7])[O-:8].[H:10][N-:5][H:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2')
n_N > σ^*_H-C [H:20][CH:21](C#N)[N+](=O)[O-].[NH2-:10]>>[H:20][NH2:10].[CH-:21](C#N)[N+](=O)[O-] 10=20;20,21=21
n_N > π^*_O=N C(C#N)[N+:21](=[O:20])[O-].[NH2-:10]>>C(C#N)[N:21]([O-])[O:20][NH2:10] 10=20;20,21=21
166

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[O:2][H:4])[H:26])[H:25].[H:27][N-:5][H:28]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_C-C CC(=O)/C=[C:20](/[CH2:21]c1ccccc1)\O.[NH2-:10]>>CC(=O)/C=[C:20](\[NH2:10])/O.[CH2-:21]c1ccccc1 10=20;20,21=21
169

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[O:2][H:4])[H:26])[H:25].[H:27][N-:5][H:28]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t20\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20](c1ccccc1)/C(=C/C(=O)C)/O.[NH2-:10]>>[H-:21].CC(=O)/C=C(/[CH:20](c1ccccc1)[NH2:10])\O 10=20;20,21=21
169

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[O:2][H:4])[H:26])[H:25].[H:27][N-:5][H:28]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t12\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > π^*_C-C CC(=O)/C=C(/Cc1ccc[cH:21][cH:20]1)\O.[NH2-:10]>>[cH-:21]=cc=cc(=[cH:20][NH2:10])C/C(=C/C(=O)C)/O 10=20;20,21=21
169

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[O:2][H:4])[H:26])[H:25].[H:27][N-:5][H:28]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t12\t2; 13\tpi\t14\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)C/C(=C/C(=O)C)/O.[NH2-:10]>>[H:20][NH2:10].[cH-:23]=cc(=c[c:21]=[cH:22])C/C(=C/C(=O)C)/O 10=20;20,21=21,22;22,23=23
169

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[O:2][H:4])[H:26])[H:25].[H:27][N-:5][H:28]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('3\tpi\t1\t2; 9\tsigma\t10\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_C-C > π_C=C > σ^*_H-O [H:20][O:21]/[C:11](=[CH:10]\C(=O)C)/[CH2:12][c:13]1ccccc1.[NH2-]>>[H:20][CH:10](C(=O)C)[C:11](=[CH2:12])[O-:21].c1cc[c+:13]cc1.[NH2-] 10,11=10,20;12,13=11,12;20,21=21
169

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[O:2][H:4])[H:26])[H:25].[H:27][N-:5][H:28]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('10\tsigma\t11\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/C[c:10]1cccc[cH:11]1.[NH2-]>>[H:20][c:10]1(cccc[cH+:11]1)C/C(=C/C(=O)C)/[O-:21].[NH2-] 10,11=10,20;20,21=21
169

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[Cl:8])/[O:2][H:4])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t3\t2; 6\tpi\t7\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)Cl)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C/C(=C/C(=O)Cl)/[O-:21] 10=20;20,21=21
n_N > π^*_C=C > π^*_C=O c1ccc(cc1)C/[C:20](=[CH:21]/[C:22](=[O:23])Cl)/O.[NH2-:10]>>c1ccc(cc1)C[C:20]([CH:21]=[C:22]([O-:23])Cl)([NH2:10])O 10=20;20,21=21,22;22,23=23
172

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[Cl:8])/[O:2][H:4])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '15\tpi\t10\t2; 9\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)Cl)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C/C(=C/C(=O)Cl)/[O-:21] 10=20;20,21=21
n_N > π^*_C-C > σ^*_C-C c1c[cH:20][c:21](cc1)[CH2:22]/[C:23](=C/C(=O)Cl)/O.[NH2-:10]>>[CH2:22]=[c:21]=cc=cc=[cH:20][NH2:10].C(=[C-:23]/O)\C(=O)Cl 10=20;20,21=21,22;22,23=23
172

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[Cl:8])/[O:2][H:4])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '15\tpi\t10\t2; 9\tsigma\t17\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)Cl)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C/C(=C/C(=O)Cl)/[O-:21] 10=20;20,21=21
n_N > π^*_C-C > σ^*_C-H [H:23][CH:22]([c:21]1[cH:20]cccc1)/C(=C/C(=O)Cl)/O.[NH2-:10]>>[H-:23].c(=cc=[c:21]=[CH:22]/C(=C/C(=O)Cl)/O)c=[cH:20][NH2:10] 10=20;20,21=21,22;22,23=23
172

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[Cl:8])/[O:2][H:4])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t12\t2; 13\tpi\t14\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)Cl)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C/C(=C/C(=O)Cl)/[O-:21] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)C/C(=C/C(=O)Cl)/O.[NH2-:10]>>[H:20][NH2:10].[cH-:23]=cc(=c[c:21]=[cH:22])C/C(=C/C(=O)Cl)/O 10=20;20,21=21,22;22,23=23
172

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[Cl:8])/[O:2][H:4])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '14\tpi\t13\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)Cl)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C/C(=C/C(=O)Cl)/[O-:21] 10=20;20,21=21
n_N > π^*_C-C [cH:21]1[cH:20]cc(cc1)C/C(=C/C(=O)Cl)/O.[NH2-:10]>>[cH-:21]=cc=c(c=[cH:20][NH2:10])C/C(=C/C(=O)Cl)/O 10=20;20,21=21
172

---

[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[Cl:8])/[O:2][H:4])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('17\tsigma\t9\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)Cl)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C/C(=C/C(=O)Cl)/[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](c1ccccc1)/C(=C/C(=O)Cl)/[O:21][H:20].[NH2-]>>[H:10][H:20].c1ccc(cc1)[CH+:11]/C(=C/C(=O)Cl)/[O-:21].[NH2-] 10,11=10,20;20,21=21
172

---

[H:10021][c:10013]1[c:10014]([c:10015]([c:10010]([c:10011]([c:10012]1[H:10020])[H:10019])[C:10009]([H:10017])([H:10018])/[C:10001](=[C:10003](\[H:10016])/[C:10006](=[O:10007])[Cl:10008])/[O:10002][H:10004])[H:10023])[H:10022].[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[Cl:8])/[O:2][H:4])[H:23])[H:22].[H:24][N-:5][H:25]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('10003\tpi\t10001\t2; 10002\tsigma\t10004\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)Cl)/Cc1ccccc1.c1ccc(cc1)C/C(=C/C(=O)Cl)/O.[NH2-:10]>>[H:20][NH2:10].c1ccc(cc1)C/C(=C/C(=O)Cl)/O.c1ccc(cc1)C/C(=C/C(=O)Cl)/[O-:21] 10=20;20,21=21
σ_O-H > π_C=C > σ^*_H-O [H:13][O:12]/[C:11](=[CH:10]\C(=O)Cl)/Cc1ccccc1.[H:20][O:21]/C(=C\C(=O)Cl)/Cc1ccccc1.[NH2-]>>[H+:13].[H:20][CH:10]([C:11](=[O:12])Cc1ccccc1)C(=O)Cl.c1ccc(cc1)C/C(=C/C(=O)Cl)/[O-:21].[NH2-] 10,11=10,20;12,13=11,12;20,21=21
174

---

[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])/[O:2][H:4])[H:27])[H:26].[H:28][N-:5][H:29]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t3\t2; 1\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-O [H:20]/[C:21](=[C:22](\Cc1ccccc1)/[OH:23])/C(=O)OC.[NH2-:10]>>[H:20][NH2:10].COC(=O)[C:21]#[C:22]Cc1ccccc1.[OH-:23] 10=20;20,21=21,22;22,23=23
175

---

[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])/[O:2][H:4])[H:27])[H:26].[H:28][N-:5][H:29]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > π^*_O=C CO[C:21](=[O:20])/C=C(/Cc1ccccc1)\O.[NH2-:10]>>CO[C-:21](/C=C(/Cc1ccccc1)\O)[O:20][NH2:10] 10=20;20,21=21
175

---

[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])/[O:2][H:4])[H:27])[H:26].[H:28][N-:5][H:29]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_C-C COC(=O)/C=[C:21](/[CH2:20]c1ccccc1)\O.[NH2-:10]>>COC(=O)/C=[C-:21]/O.c1ccc(cc1)[CH2:20][NH2:10] 10=20;20,21=21
175

---

[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])/[O:2][H:4])[H:27])[H:26].[H:28][N-:5][H:29]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '3\tpi\t1\t2; 10\tsigma\t21\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > π^*_C=C > σ^*_C-H [H:23][CH:22](c1ccccc1)/[C:21](=[CH:20]/C(=O)OC)/O.[NH2-:10]>>[H-:23].COC(=O)[CH:20]([C:21](=[CH:22]c1ccccc1)O)[NH2:10] 10=20;20,21=21,22;22,23=23
175

---

[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])/[O:2][H:4])[H:27])[H:26].[H:28][N-:5][H:29]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '26\tsigma\t15\t2; 14\tsigma\t13\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)C/C(=C/C(=O)OC)/O.[NH2-:10]>>[H:20][NH2:10].COC(=O)/C=C(/Cc1c[cH-:23][cH:22][c:21]c1)\O 10=20;20,21=21,22;22,23=23
175

---

[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])/[O:2][H:4])[H:27])[H:26].[H:28][N-:5][H:29]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('7\tpi\t6\t2; 8\tsp3\tNone\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > π_O=C > σ^*_H-O [H:20][O:21]/C(=C\[C:11](=[O:10])[O:12]C)/Cc1ccccc1.[NH2-]>>[H:20][O:10][C:11](=[O+:12]C)/C=C(/Cc1ccccc1)\[O-:21].[NH2-] 10,11=10,20;12=11;20,21=21
175

---

[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])/[O:2][H:4])[H:27])[H:26].[H:28][N-:5][H:29]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('10\tsigma\t1\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]/[C:11](=C\C(=O)OC)/[CH2:10]c1ccccc1.[NH2-]>>[H:20][CH2:10]c1ccccc1.COC(=O)/C=[C+:11]/[O-:21].[NH2-] 10,11=10,20;20,21=21
175

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30].[H:32][N-:5][H:33]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '3\tpi\t1\t2; 2\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > π^*_C=C > σ^*_O-H [H:23][O:22]/[C:21](=[CH:20]\C(=O)N(C)C)/Cc1ccccc1.[NH2-:10]>>[H-:23].CN(C)C(=O)[CH:20]([C:21](=[O:22])Cc1ccccc1)[NH2:10] 10=20;20,21=21,22;22,23=23
178

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30].[H:32][N-:5][H:33]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t18\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21]/[C:20](=C(\Cc1ccccc1)/O)/C(=O)N(C)C.[NH2-:10]>>[H-:21].CN(C)C(=O)/[C:20](=C(/Cc1ccccc1)\O)/[NH2:10] 10=20;20,21=21
178

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30].[H:32][N-:5][H:33]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 8\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > π^*_O=C > σ^*_N-C [CH3:23][N:22](C)[C:21](=[O:20])/C=C(/Cc1ccccc1)\O.[NH2-:10]>>[CH3-:23].C[N:22]=[C:21](/C=C(/Cc1ccccc1)\O)[O:20][NH2:10] 10=20;20,21=21,22;22,23=23
178

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30].[H:32][N-:5][H:33]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('7\tpi\t6\t2; 3\tsigma\t18\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13]/[C:12](=C(\Cc1ccccc1)/[O:21][H:20])/[C:11](=[O:10])N(C)C.[NH2-]>>[H+:13].[H:20][O:10][C:11](=[C:12]=C(Cc1ccccc1)[O-:21])N(C)C.[NH2-] 10,11=10,20;12,13=11,12;20,21=21
178

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30].[H:32][N-:5][H:33]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('27\tsigma\t13\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.[NH2-:10]>>[H:20][NH2:10].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1ccccc1C/C(=C/C(=O)N(C)C)/[O:21][H:20].[NH2-]>>[H:10][H:20].CN(C)C(=O)/C=C(/Cc1cccc[c+:11]1)\[O-:21].[NH2-] 10,11=10,20;20,21=21
178

---

[H:2][C:3](=[C:4]([C:6]([H:8])([H:9])[H:10])[Br:5])[H:7].[H:11][N-:1][H:12]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('11\tsigma\t1\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]=[C:22](C)[Br:23].[NH2-:10]>>[H:20][NH2:10].C[C:22]#[CH:21].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]=[C:22](C)[Br:23].[H:10][NH-:11]>>[H:20][H:10].C[C:22]#[CH:21].[NH:11].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
181

---

[H:10][C:6]([H:11])([H:12])[C@@:3]([H:2])([C@@:4]([H:7])([C:8]([H:13])([H:14])[H:15])[Br:5])[Br:9].[H:16][N-:1][H:17]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][C@:21](C)([C@@H:22](C)[Br:23])Br.[NH2-:10]>>[H:20][NH2:10].C[C@@H:22]=[C@:21](C)Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][C@:21](C)([C@@H](C)Br)Br.[NH2-:10]>>[H:20][NH2:10].C[C@H]([C@-:21](C)Br)Br 10=20;20,21=21
187

---

[H:10][C:6]([H:11])([H:12])[C@@:3]([H:2])([C@@:4]([H:7])([C:8]([H:13])([H:14])[H:15])[Br:5])[Br:9].[H:16][N-:1][H:17]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 3\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][C@:21](C)([C@@H:22](C)[Br:23])Br.[NH2-:10]>>[H:20][NH2:10].C[C@@H:22]=[C@:21](C)Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22]([C@@H:23](C)Br)Br.[NH2-:10]>>[H:20][NH2:10].C[C@H-:23]Br.[CH2:21]=[C@H:22]Br 10=20;20,21=21,22;22,23=23
187

---

[H:10010][C:10006]([H:10011])([H:10012])[C@@:10003]([H:10002])([C@@:10004]([H:10007])([C:10008]([H:10013])([H:10014])[H:10015])[Br:10005])[Br:10009].[H:10][C:6]([H:11])([H:12])[C@@:3]([H:2])([C@@:4]([H:7])([C:8]([H:13])([H:14])[H:15])[Br:5])[Br:9].[H:16][N-:1][H:17]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10002\tsigma\t10003\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][C@:21](C)([C@@H:22](C)[Br:23])Br.C[C@@H]([C@@H](C)Br)Br.[NH2-:10]>>[H:20][NH2:10].C[C@@H:22]=[C@:21](C)Br.C[C@@H]([C@@H](C)Br)Br.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Br [H:10][C@:11](C)([C@@H](C)Br)Br.[H:20][C@:21](C)([C@@H:22](C)[Br:23])Br.[NH2-]>>[H:10][H:20].C[C@@H:22]=[C@:21](C)Br.C[C@H]([C@+:11](C)Br)Br.[NH2-].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
189

---

[H:10][C:6]([H:11])([H:12])[C:3]([H:2])([H:9])[C:4]([C:7]([H:13])([H:14])[H:15])([Br:8])[Br:5].[H:16][N-:1][H:17]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('8\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C:22](C)(Br)[Br:23].[NH2-:10]>>[H:20][NH2:10].C[CH:21]=[C:22](C)Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_Br > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C:22](C)([Br:10])[Br:23].[NH2-]>>[H:20][Br+:10][C:22](=[CH:21]C)C.[NH2-].[Br-:23] 10=20;20,21=21,22;22,23=23
191

---

[H:10010][C:10006]([H:10011])([H:10012])[C:10003]([H:10002])([H:10009])[C:10004]([C:10007]([H:10013])([H:10014])[H:10015])([Br:10008])[Br:10005].[H:10][C:6]([H:11])([H:12])[C:3]([H:2])([H:9])[C:4]([C:7]([H:13])([H:14])[H:15])([Br:8])[Br:5].[H:16][N-:1][H:17]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10002\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C:22](C)(Br)[Br:23].CCC(C)(Br)Br.[NH2-:10]>>[H:20][NH2:10].CCC(C)(Br)Br.C[CH:21]=[C:22](C)Br.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > σ^*_C-Br [H:11][CH:10](C)C(C)(Br)Br.[H:20][CH:21](C)[C:22](C)(Br)[Br:23].[NH2-]>>[H+:11].[H:20][CH:10](C)C(C)(Br)Br.C[CH:21]=[C:22](C)Br.[NH2-].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
193

---

[H:2]/[C:3](=[C:4](\[C:6]([H:8])([H:9])[H:10])/[Br:5])/[C:7]([H:11])([H:12])[H:13].[H:14][N-:1][H:15]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t7\t2; 3\tsigma\t2\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20]/[C:21](=[C:22](\C)/[Br:23])/C.[NH2-:10]>>[H:20][NH2:10].C[C:22]#[C:21]C.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-H [H:20][CH2:21]/[C:22](=C(/C)\Br)/[H:23].[NH2-:10]>>[H-:23].[H:20][NH2:10].CC(=[C:22]=[CH2:21])Br 10=20;20,21=21,22;22,23=23
194

---

[H:2]/[C:3](=[C:4](\[C:6]([H:8])([H:9])[H:10])/[Br:5])/[C:7]([H:11])([H:12])[H:13].[H:14][N-:1][H:15]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tpi\t4\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20]/[C:21](=[C:22](\C)/[Br:23])/C.[NH2-:10]>>[H:20][NH2:10].C[C:22]#[C:21]C.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C=C C/[CH:20]=[C:21](/C)\Br.[NH2-:10]>>C[CH:20]([C-:21](C)Br)[NH2:10] 10=20;20,21=21
194

---

[H:10002]/[C:10003](=[C:10004](\[C:10006]([H:10008])([H:10009])[H:10010])/[Br:10005])/[C:10007]([H:10011])([H:10012])[H:10013].[H:2]/[C:3](=[C:4](\[C:6]([H:8])([H:9])[H:10])/[Br:5])/[C:7]([H:11])([H:12])[H:13].[H:14][N-:1][H:15]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10007\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20]/[C:21](=[C:22](\C)/[Br:23])/C.C/C=C(/C)\Br.[NH2-:10]>>[H:20][NH2:10].C/C=C(/C)\Br.C[C:22]#[C:21]C.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20]/[C:21](=[C:22](\C)/[Br:23])/C.[CH3:11]/[CH:10]=C(/C)\Br.[NH2-]>>[H]/[C:10](=C(/C)\Br)/[H:20].[CH3+:11].C[C:22]#[C:21]C.[NH2-].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
196

---

[H:2][C:3]([H:8])([H:9])[C:4]([C:6]([H:10])([H:11])[H:12])([Br:7])[Br:5].[H:13][N-:1][H:14]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH2:21][C:22](C)(Br)[Br:23].[NH2-:10]>>[H:20][NH2:10].C[C:22](=[CH2:21])Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22]([CH3:23])(Br)Br.[NH2-:10]>>[H:20][NH2:10].[CH3-:23].[CH2:21]=[C:22](Br)Br 10=20;20,21=21,22;22,23=23
197

---

[H:2][C:3](=[C:4]([C:6]([H:8])([H:9])[H:10])[Br:5])[H:7].[H:11][N-:1][H:12]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t6\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]=[C:22](C)[Br:23].[NH2-:10]>>[H:20][NH2:10].C[C:22]#[CH:21].[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C [CH3:21][C:20](=C)Br.[NH2-:10]>>[CH3-:21].C=[C:20]([NH2:10])Br 10=20;20,21=21
200

---

[H:16][C:8]1([C:7]([C:6]([C@:3]([C@:4]([C:9]1([H:18])[H:19])([H:10])[Br:5])([H:2])[Br:11])([H:12])[H:13])([H:14])[H:15])[H:17].[H:20][N-:1][H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '14\tsigma\t7\t2; 6\tsigma\t12\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][C@@:21]1(CCCC[C@H:22]1[Br:23])Br.[NH2-:10]>>[H:20][NH2:10].C1CC[C@@:21](=[C@H:22]C1)Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CC[C@H]([C@H]([CH:22]1[H:23])Br)Br.[NH2-:10]>>[H-:23].[H:20][NH2:10].C1C[C@H]([C@H]([CH:22]=[CH:21]1)Br)Br 10=20;20,21=21,22;22,23=23
203

---

[H:16][C:8]1([C:7]([C:6]([C@:3]([C@:4]([C:9]1([H:18])[H:19])([H:10])[Br:5])([H:2])[Br:11])([H:12])[H:13])([H:14])[H:15])[H:17].[H:20][N-:1][H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('16\tsigma\t8\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][C@@:21]1(CCCC[C@H:22]1[Br:23])Br.[NH2-:10]>>[H:20][NH2:10].C1CC[C@@:21](=[C@H:22]C1)Br.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Br [H:10][CH:11]1CC[C@:21]([C@@H:22](C1)[Br:23])([H:20])Br.[NH2-]>>[H:10][H:20].C1C[C@@:21](=[C@H:22]C[CH+:11]1)Br.[NH2-].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
203

---

[H:17][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:15])[H:16])([H:2])[C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[H:28])([H:11])[Cl:5])([H:10])[C:12]([H:21])([H:22])[H:23])([H:19])[H:20])[H:18].[H:29][N-:1][H:30]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t13\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.[NH2-:10]>>[H:20][NH2:10].CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C C[CH2:21][C@H:20]1CCC[C@@H]([C@@H]1Cl)C.[NH2-:10]>>C[CH2-:21].C[C@H]1CCC[C@H:20]([C@H]1Cl)[NH2:10] 10=20;20,21=21
207

---

[H:17][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:15])[H:16])([H:2])[C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[H:28])([H:11])[Cl:5])([H:10])[C:12]([H:21])([H:22])[H:23])([H:19])[H:20])[H:18].[H:29][N-:1][H:30]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '19\tsigma\t8\t2; 9\tsigma\t12\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.[NH2-:10]>>[H:20][NH2:10].CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@@H]([C@H]([C@H:22]1[CH3:23])Cl)CC.[NH2-:10]>>[H:20][NH2:10].[CH3-:23].CC[C@H]1CC[CH:21]=[C@H:22][C@@H]1Cl 10=20;20,21=21,22;22,23=23
207

---

[H:17][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:15])[H:16])([H:2])[C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[H:28])([H:11])[Cl:5])([H:10])[C:12]([H:21])([H:22])[H:23])([H:19])[H:20])[H:18].[H:29][N-:1][H:30]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.[NH2-:10]>>[H:20][NH2:10].CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-Cl CC[C@H]1CCC[C@@H]([C@@H:20]1[Cl:21])C.[NH2-:10]>>CC[C@H]1CCC[C@@H]([C@H:20]1[NH2:10])C.[Cl-:21] 10=20;20,21=21
207

---

[H:17][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:15])[H:16])([H:2])[C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[H:28])([H:11])[Cl:5])([H:10])[C:12]([H:21])([H:22])[H:23])([H:19])[H:20])[H:18].[H:29][N-:1][H:30]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.[NH2-:10]>>[H:20][NH2:10].CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][C@@:21]1([C@H](CCC[C@@H]1CC)C)Cl.[NH2-:10]>>[H:20][NH2:10].CC[C@H]1CCC[C@@H]([C@@-:21]1Cl)C 10=20;20,21=21
207

---

[H:17][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:15])[H:16])([H:2])[C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[H:28])([H:11])[Cl:5])([H:10])[C:12]([H:21])([H:22])[H:23])([H:19])[H:20])[H:18].[H:29][N-:1][H:30]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '21\tsigma\t12\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.[NH2-:10]>>[H:20][NH2:10].CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH2:21][C@H]1CCC[C@@H]([C@H]1Cl)CC.[NH2-:10]>>[H:20][NH2:10].CC[C@H]1CCC[C@@H]([C@@H]1Cl)[CH2-:21] 10=20;20,21=21
207

---

[H:17][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:15])[H:16])([H:2])[C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[H:28])([H:11])[Cl:5])([H:10])[C:12]([H:21])([H:22])[H:23])([H:19])[H:20])[H:18].[H:29][N-:1][H:30]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('12\tsigma\t9\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.[NH2-:10]>>[H:20][NH2:10].CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H:11]([C@@H:22]1[Cl:23])[CH3:10])CC.[NH2-]>>[H:20][CH3:10].CC[C@@:21]1=[C@@H:22][C@@H+:11]CCC1.[NH2-].[Cl-:23] 10,11=10,20;20,21=21,22;22,23=23
207

---

[H:10017][C:10007]1([C:10008]([C@:10009]([C@:10004]([C@@:10003]([C:10006]1([H:10015])[H:10016])([H:10002])[C:10013]([H:10024])([H:10025])[C:10014]([H:10026])([H:10027])[H:10028])([H:10011])[Cl:10005])([H:10010])[C:10012]([H:10021])([H:10022])[H:10023])([H:10019])[H:10020])[H:10018].[H:17][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:15])[H:16])([H:2])[C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[H:28])([H:11])[Cl:5])([H:10])[C:12]([H:21])([H:22])[H:23])([H:19])[H:20])[H:18].[H:29][N-:1][H:30]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10004\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.CC[C@H]1CCC[C@@H]([C@@H]1Cl)C.[NH2-:10]>>[H:20][NH2:10].CC[C@H]1CCC[C@@H]([C@@H]1Cl)C.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.CC[C@H:10]1CCC[C@@H]([C@@H:11]1Cl)C.[NH2-]>>[H][C@@:10]([H:20])(CC)CCC[C@H](C)[C@H+:11]Cl.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[NH2-].[Cl-:23] 10,11=10,20;20,21=21,22;22,23=23
209

---

[H:10017][C:10007]1([C:10006]([C@:10003]([C@:10004]([C@@:10009]([C:10008]1([H:10019])[H:10020])([H:10010])[C:10012]([H:10021])([H:10022])[C:10013]([H:10023])([H:10024])[H:10025])([H:10011])[Cl:10005])([H:10002])[C:10014]([H:10026])([H:10027])[H:10028])([H:10015])[H:10016])[H:10018].[H:17][C:7]1([C:6]([C@:3]([C@:4]([C@@:9]([C:8]1([H:19])[H:20])([H:10])[C:12]([H:21])([H:22])[C:13]([H:23])([H:24])[H:25])([H:11])[Cl:5])([H:2])[C:14]([H:26])([H:27])[H:28])([H:15])[H:16])[H:18].[H:29][N-:1][H:30]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10004\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@H:22]1[Cl:23])CC)C.CC[C@H]1CCC[C@@H]([C@@H]1Cl)C.[NH2-:10]>>[H:20][NH2:10].CC[C@H]1CCC[C@@:21](=[C@H:22]1)C.CC[C@H]1CCC[C@@H]([C@@H]1Cl)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@H:22]1[Cl:23])CC)C.CC[C@H]1CCC[C@@H:10]([C@@H:11]1Cl)C.[NH2-]>>[H][C@:10]([H:20])(C)CCC[C@H](CC)[C@H+:11]Cl.CC[C@H]1CCC[C@@:21](=[C@H:22]1)C.[NH2-].[Cl-:23] 10,11=10,20;20,21=21,22;22,23=23
211

---

[H:13][C:6]1([C:3]([C@@:4]([C@:8]([C:7]1([H:15])[H:16])([C:10]([H:17])([H:18])[H:19])[Br:11])([H:9])[Br:5])([H:2])[H:12])[H:14].[H:20][N-:1][H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('7\tsigma\t6\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@@]([C@@H:22]1[Br:23])(C)Br.[NH2-:10]>>[H:20][NH2:10].C[C@]1(CC[CH:21]=[C@@H:22]1)Br.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1[CH2:11][CH2:10][C@@]([C@@H:22]1[Br:23])(C)Br.[NH2-]>>[H:20][CH2:10][C@](C)([C@H:22]=[CH:21][CH2+:11])Br.[NH2-].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
215

---

[H:13][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:12])([C:10]([H:17])([H:18])[H:19])[Br:5])([H:9])[Br:11])([H:15])[H:16])[H:14].[H:20][N-:1][H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.[NH2-:10]>>[H:20][NH2:10].C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C C[C@]1(CC[CH2:21][C@H:20]1Br)Br.[NH2-:10]>>C[C@@](CC[CH2-:21])([C@H:20]([NH2:10])Br)Br 10=20;20,21=21
217

---

[H:13][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:12])([C:10]([H:17])([H:18])[H:19])[Br:5])([H:9])[Br:11])([H:15])[H:16])[H:14].[H:20][N-:1][H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '17\tsigma\t10\t2; 4\tsigma\t8\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.[NH2-:10]>>[H:20][NH2:10].C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@:22]1(CCC[C@H:23]1Br)Br.[NH2-:10]>>[H:20][NH2:10].[CH2:21]=[C@@:22](CCC[C@@H-:23]Br)Br 10=20;20,21=21,22;22,23=23
217

---

[H:13][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:12])([C:10]([H:17])([H:18])[H:19])[Br:5])([H:9])[Br:11])([H:15])[H:16])[H:14].[H:20][N-:1][H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.[NH2-:10]>>[H:20][NH2:10].C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C C[C@:20]1([CH2:21]CC[C@H]1Br)Br.[NH2-:10]>>C[C@@:20]([C@@H](CC[CH2-:21])Br)([NH2:10])Br 10=20;20,21=21
217

---

[H:13][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:12])([C:10]([H:17])([H:18])[H:19])[Br:5])([H:9])[Br:11])([H:15])[H:16])[H:14].[H:20][N-:1][H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.[NH2-:10]>>[H:20][NH2:10].C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_Br-C C[C@:21]1(CCC[C@H]1Br)[Br:20].[NH2-:10]>>C[C@-:21]1CCC[C@H]1Br.[NH2:10][Br:20] 10=20;20,21=21
217

---

[H:13][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:12])([C:10]([H:17])([H:18])[H:19])[Br:5])([H:9])[Br:11])([H:15])[H:16])[H:14].[H:20][N-:1][H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '15\tsigma\t7\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.[NH2-:10]>>[H:20][NH2:10].C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH:21]1CC[C@@]([C@@H]1Br)(C)Br.[NH2-:10]>>[H:20][NH2:10].C[C@]1(CC[CH-:21][C@H]1Br)Br 10=20;20,21=21
217

---

[H:3][C:2]#[C:1][C:4]([H:11])([H:12])[O:6][Si:7]([C:8]([H:13])([H:14])[H:15])([C:9]([H:16])([H:17])[H:18])[C:10]([H:19])([H:20])[H:21].[H:22][N-:5][H:23]
('5\tsp3\tNone\t2', '3\tsigma\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 4\tsigma\t6\t2')
n_N > σ^*_H-C [H:20][C:21]#CCO[Si](C)(C)C.[NH2-:10]>>[H:20][NH2:10].C[Si](C)(C)OCC#[C-:21] 10=20;20,21=21
n_N > π^*_C#C > σ^*_C-O C[Si](C)(C)[O:23][CH2:22][C:21]#[CH:20].[NH2-:10]>>C[Si](C)(C)[O-:23].[CH2:22]=[C:21]=[CH:20][NH2:10] 10=20;20,21=21,22;22,23=23
222

---

[H:3][C:2]#[C:1][C:4]([H:11])([H:12])[O:6][Si:7]([C:8]([H:13])([H:14])[H:15])([C:9]([H:16])([H:17])[H:18])[C:10]([H:19])([H:20])[H:21].[H:22][N-:5][H:23]
('5\tsp3\tNone\t2', '3\tsigma\t2\t2') ('6\tsp3\tNone\t2', '3\tsigma\t2\t2')
n_N > σ^*_H-C [H:20][C:21]#CCO[Si](C)(C)C.[NH2-:10]>>[H:20][NH2:10].C[Si](C)(C)OCC#[C-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21]#CC[O:10][Si](C)(C)C.[NH2-]>>[H:20][O+:10](CC#[C-:21])[Si](C)(C)C.[NH2-] 10=20;20,21=21
222

---

[H:3][C:2]#[C:1][C:4]([H:11])([H:12])[O:6][Si:7]([C:8]([H:13])([H:14])[H:15])([C:9]([H:16])([H:17])[H:18])[C:10]([H:19])([H:20])[H:21].[H:22][N-:5][H:23]
('5\tsp3\tNone\t2', '3\tsigma\t2\t2') ('7\tsigma\t6\t2', '3\tsigma\t2\t2')
n_N > σ^*_H-C [H:20][C:21]#CCO[Si](C)(C)C.[NH2-:10]>>[H:20][NH2:10].C[Si](C)(C)OCC#[C-:21] 10=20;20,21=21
σ_Si-O > σ^*_H-C [H:20][C:21]#CC[O:11][Si:10](C)(C)C.[NH2-]>>[H:20][Si:10](C)(C)C.[C-:21]#CC[O+:11].[NH2-] 10,11=10,20;20,21=21
222

---

[H:3][C:2]#[C:1][C:4]([H:11])([H:12])[O:6][Si:7]([C:8]([H:13])([H:14])[H:15])([C:9]([H:16])([H:17])[H:18])[C:10]([H:19])([H:20])[H:21].[H:10022][N-:10005][H:10023].[H:22][N-:5][H:23]
('5\tsp3\tNone\t2', '3\tsigma\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10022\t2')
n_N > σ^*_H-C [H:20][C:21]#CCO[Si](C)(C)C.[NH2-].[NH2-:10]>>[H:20][NH2:10].C[Si](C)(C)OCC#[C-:21].[NH2-] 10=20;20,21=21
n_N > σ^*_N-H [H:21][NH-:20].C[Si](C)(C)OCC#C.[NH2-:10]>>[H-:21].C[Si](C)(C)OCC#C.[NH2:10][NH-:20] 10=20;20,21=21
223

---

[H:16][C:7]1=[C:8]([C@@:9]([C@:4]([C:3]([C:6]1([H:14])[H:15])([H:2])[H:13])([H:11])[Br:5])([H:10])[C:12]([H:18])([H:19])[H:20])[H:17].[H:21][N-:1][H:22]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '18\tsigma\t12\t2; 9\tsigma\t10\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC=C[C@H]([C@@H:22]1[Br:23])C.[NH2-:10]>>[H:20][NH2:10].C[C@@H]1C=CC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@@:22]1(C=CCC[C@H]1Br)[H:23].[NH2-:10]>>[H-:23].[H:20][NH2:10].[CH2:21]=[C@@:22]1C=CCC[C@H]1Br 10=20;20,21=21,22;22,23=23
225

---

[H:10016][C:10007]1=[C:10008]([C@@:10009]([C@:10004]([C:10003]([C:10006]1([H:10014])[H:10015])([H:10002])[H:10013])([H:10011])[Br:10005])([H:10010])[C:10012]([H:10018])([H:10019])[H:10020])[H:10017].[H:16][C:7]1=[C:8]([C@@:9]([C@:4]([C:3]([C:6]1([H:14])[H:15])([H:2])[H:13])([H:11])[Br:5])([H:10])[C:12]([H:18])([H:19])[H:20])[H:17].[H:21][N-:1][H:22]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10006\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC=C[C@H]([C@@H:22]1[Br:23])C.C[C@@H]1C=CCC[C@H]1Br.[NH2-:10]>>[H:20][NH2:10].C[C@@H]1C=CC[CH:21]=[C@@H:22]1.C[C@@H]1C=CCC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC=C[C@H]([C@@H:22]1[Br:23])C.C[C@@H]1C=C[CH2:11][CH2:10][C@H]1Br.[NH2-]>>[H:20][CH2:10][C@H]([C@H](C)C=C[CH2+:11])Br.C[C@@H]1C=CC[CH:21]=[C@@H:22]1.[NH2-].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
227

---

[H:22]/[C:12](=[C:13](\[H:23])/[C:14]([H:24])([H:25])[H:26])/[C@@:3]1([C:7]([C:8]([C:9]([C:6]([C@@:4]1([H:11])[Br:5])([H:10])[H:21])([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])[H:2].[H:27][N-:1][H:28]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tpi\t12\t2; 3\tsigma\t2\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])/C=C\C.[NH2-:10]>>[H:20][NH2:10].C/C=C\[C@@H]1CCC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C=C > σ^*_C-H [H:23][C@:22]1(CCCC[C@H]1Br)/[CH:21]=[CH:20]\C.[NH2-:10]>>[H-:23].C[CH:20]([CH:21]=[C@:22]1CCCC[C@H]1Br)[NH2:10] 10=20;20,21=21,22;22,23=23
228

---

[H:22]/[C:12](=[C:13](\[H:23])/[C:14]([H:24])([H:25])[H:26])/[C@@:3]1([C:7]([C:8]([C:9]([C:6]([C@@:4]1([H:11])[Br:5])([H:10])[H:21])([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])[H:2].[H:27][N-:1][H:28]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])/C=C\C.[NH2-:10]>>[H:20][NH2:10].C/C=C\[C@@H]1CCC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C C/C=C\[C@@H:20]1CCCC[C@H:21]1Br.[NH2-:10]>>C/C=C\[C@@H:20](CCCC[C@@H-:21]Br)[NH2:10] 10=20;20,21=21
228

---

[H:22]/[C:12](=[C:13](\[H:23])/[C:14]([H:24])([H:25])[H:26])/[C@@:3]1([C:7]([C:8]([C:9]([C:6]([C@@:4]1([H:11])[Br:5])([H:10])[H:21])([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])[H:2].[H:27][N-:1][H:28]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t6\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])/C=C\C.[NH2-:10]>>[H:20][NH2:10].C/C=C\[C@@H]1CCC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(CCC[CH2:23][C@H:22]1Br)/C=C\C.[NH2-:10]>>[H:20][NH2:10].C/C=C\[C@@:21](=[C@@H:22]Br)CCC[CH2-:23] 10=20;20,21=21,22;22,23=23
228

---

[H:22]/[C:12](=[C:13](\[H:23])/[C:14]([H:24])([H:25])[H:26])/[C@@:3]1([C:7]([C:8]([C:9]([C:6]([C@@:4]1([H:11])[Br:5])([H:10])[H:21])([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])[H:2].[H:27][N-:1][H:28]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t6\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])/C=C\C.[NH2-:10]>>[H:20][NH2:10].C/C=C\[C@@H]1CCC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH:21]1CCC[C@H]([C@@H]1Br)/C=C\C.[NH2-:10]>>[H:20][NH2:10].C/C=C\[C@@H]1CCC[CH-:21][C@H]1Br 10=20;20,21=21
228

---

[H:22]/[C:12](=[C:13](\[H:23])/[C:14]([H:24])([H:25])[H:26])/[C@@:3]1([C:7]([C:8]([C:9]([C:6]([C@@:4]1([H:11])[Br:5])([H:10])[H:21])([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])[H:2].[H:27][N-:1][H:28]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '14\tsigma\t13\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])/C=C\C.[NH2-:10]>>[H:20][NH2:10].C/C=C\[C@@H]1CCC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C [CH3:20]/[CH:21]=C\[C@@H]1CCCC[C@H]1Br.[NH2-:10]>>[H]/[C-:21]=C\[C@@H]1CCCC[C@H]1Br.[CH3:20][NH2:10] 10=20;20,21=21
228

---

[H:22]/[C:12](=[C:13](\[H:23])/[C:14]([H:24])([H:25])[H:26])/[C@@:3]1([C:7]([C:8]([C:9]([C:6]([C@@:4]1([H:11])[Br:5])([H:10])[H:21])([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])[H:2].[H:27][N-:1][H:28]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '22\tsigma\t12\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])/C=C\C.[NH2-:10]>>[H:20][NH2:10].C/C=C\[C@@H]1CCC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20]/[C:21](=C/C)/[C@@H]1CCCC[C@H]1Br.[NH2-:10]>>[H:20][NH2:10].C/C=[C-:21]\[C@@H]1CCCC[C@H]1Br 10=20;20,21=21
228

---

[H:22]/[C:12](=[C:13](\[H:23])/[C:14]([H:24])([H:25])[H:26])/[C@@:3]1([C:7]([C:8]([C:9]([C:6]([C@@:4]1([H:11])[Br:5])([H:10])[H:21])([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])[H:2].[H:27][N-:1][H:28]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('17\tsigma\t8\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])/C=C\C.[NH2-:10]>>[H:20][NH2:10].C/C=C\[C@@H]1CCC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Br [H:10][CH:11]1C[CH:21]([C@H:22]([C@@H](C1)/C=C\C)[Br:23])[H:20].[NH2-]>>[H:20][H:10].C/C=C\[C@@H]1C[CH+:11]C[CH:21]=[C@@H:22]1.[NH2-].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
228

---

[H:10022]/[C:10012](=[C:10013](\[H:10023])/[C:10014]([H:10024])([H:10025])[H:10026])/[C@@:10003]1([C:10007]([C:10008]([C:10009]([C:10006]([C@@:10004]1([H:10011])[Br:10005])([H:10010])[H:10021])([H:10019])[H:10020])([H:10017])[H:10018])([H:10015])[H:10016])[H:10002].[H:22]/[C:12](=[C:13](\[H:23])/[C:14]([H:24])([H:25])[H:26])/[C@@:3]1([C:7]([C:8]([C:9]([C:6]([C@@:4]1([H:11])[Br:5])([H:10])[H:21])([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])[H:2].[H:27][N-:1][H:28]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('10006\tsigma\t10004\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])/C=C\C.C/C=C\[C@@H]1CCCC[C@H]1Br.[NH2-:10]>>[H:20][NH2:10].C/C=C\[C@@H]1CCC[CH:21]=[C@@H:22]1.C/C=C\[C@@H]1CCCC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])/C=C\C.C/C=C\[C@@H]1CCC[CH2:10][C@H:11]1Br.[NH2-]>>[H:20][CH2:10]CCC[C@@H](/C=C\C)[C@@H+:11]Br.C/C=C\[C@@H]1CCC[CH:21]=[C@@H:22]1.[NH2-].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
230

---

[H:12][C:7]1=[C:6]([C:1](=[C:2]([C:9](=[C:8]1[H:13])[C:10]([H:14])([H:15])[H:16])[Cl:4])[H:3])[H:11].[H:17][N-:5][H:18]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tpi\t7\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22](C(=CC=C1)C)[Cl:23].[NH2-:10]>>[H:20][NH2:10].CC1=CC=C[C:21]#[C:22]1.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C=C > π^*_C=C CC1=C[CH:23]=[CH:22][CH:21]=[C:20]1Cl.[NH2-:10]>>CC1=C[CH-:23][CH:22]=[CH:21][C:20]1([NH2:10])Cl 10=20;20,21=21,22;22,23=23
231

---

[H:12][C:7]1=[C:6]([C:1](=[C:2]([C:9](=[C:8]1[H:13])[C:10]([H:14])([H:15])[H:16])[Cl:4])[H:3])[H:11].[H:17][N-:5][H:18]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('5\tsp3\tNone\t2', '8\tpi\t9\t2; 2\tpi\t1\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22](C(=CC=C1)C)[Cl:23].[NH2-:10]>>[H:20][NH2:10].CC1=CC=C[C:21]#[C:22]1.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C=C > π^*_C=C C[C:21]1=[CH:20]C=C[CH:23]=[C:22]1Cl.[NH2-:10]>>C[C:21]1=[C:22]([CH-:23]C=C[CH:20]1[NH2:10])Cl 10=20;20,21=21,22;22,23=23
231

---

[H:12][C:7]1=[C:6]([C:1](=[C:2]([C:9](=[C:8]1[H:13])[C:10]([H:14])([H:15])[H:16])[Cl:4])[H:3])[H:11].[H:17][N-:5][H:18]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('6\tpi\t7\t2; 8\tpi\t9\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22](C(=CC=C1)C)[Cl:23].[NH2-:10]>>[H:20][NH2:10].CC1=CC=C[C:21]#[C:22]1.[Cl-:23] 10=20;20,21=21,22;22,23=23
π_C=C > π_C=C > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22]([C:13](=[CH:12][CH:11]=[CH:10]1)C)[Cl:23].[NH2-]>>[H:20][CH:10]1[CH:11]=[CH:12][C+:13]([C:22]#[C:21]1)C.[NH2-].[Cl-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
231

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:2]#[C:1]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('11\tsp3\tNone\t2', '4\tpi\t5\t2')
n_N > π^*_C#C CC1=CC=C[C:21]#[C:20]1.[NH2-:10]>>CC1=CC=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
n_N > π^*_C=C C[C:20]1=[CH:21]C=CC#C1.[NH2-:10]>>C[C:20]1([CH-:21]C=CC#C1)[NH2:10] 10=20;20,21=21
234

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:2]#[C:1]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('4\tpi\t5\t2; 6\tpi\t7\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:21]#[C:20]1.[NH2-:10]>>CC1=CC=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
π_C=C > π_C=C > π^*_C#C C[C:10]1=[CH:11][CH:12]=[CH:13][C:21]#[C:20]1.[NH2-]>>C[C:10]1=[C:20]=[C-:21][CH+:13][CH:12]=[CH:11]1.[NH2-] 10,11=10,20;12,13=11,12;20,21=21
234

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:1]#[C:2]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('5\tsigma\t6\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:20]#[C:21]1.[NH2-:10]>>CC1=CC=C[C:20](=[C-:21]1)[NH2:10] 10=20;20,21=21
σ_C-C > π^*_C#C CC1=[CH:10][CH:11]=C[C:20]#[C:21]1.[NH2-]>>CC1=[CH:10][C:20](=[C-:21]1)C=[CH+:11].[NH2-] 10,11=10,20;20,21=21
237

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:1]#[C:2]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('7\tpi\t6\t2; 5\tsigma\t12\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:20]#[C:21]1.[NH2-:10]>>CC1=CC=C[C:20](=[C-:21]1)[NH2:10] 10=20;20,21=21
σ_C-H > π_C=C > π^*_C#C [H:13][C:12]1=C([C:21]#[C:20][CH:10]=[CH:11]1)C.[NH2-]>>[H+:13].CC1=[C:12]=[CH:11][CH:10]=[C:20]=[C-:21]1.[NH2-] 10,11=10,20;12,13=11,12;20,21=21
237

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:1]#[C:2]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('7\tsigma\t14\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:20]#[C:21]1.[NH2-:10]>>CC1=CC=C[C:20](=[C-:21]1)[NH2:10] 10=20;20,21=21
σ_C-H > π^*_C#C [H:11][C:10]1=CC=C([C:21]#[C:20]1)C.[NH2-]>>[H+:11].CC1=CC=[C:10]=[C:20]=[C-:21]1.[NH2-] 10,11=10,20;20,21=21
237

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:1]#[C:2]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('11\tsigma\t15\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:20]#[C:21]1.[NH2-:10]>>CC1=CC=C[C:20](=[C-:21]1)[NH2:10] 10=20;20,21=21
σ_N-H > π^*_C#C [H:11][NH-:10].CC1=CC=C[C:20]#[C:21]1>>[H+:11].CC1=CC=C[C:20](=[C-:21]1)[NH-:10] 10,11=10,20;20,21=21
237

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:2]#[C:1]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('11\tsp3\tNone\t2', '13\tsigma\t6\t2; 5\tpi\t4\t2')
n_N > π^*_C#C CC1=CC=C[C:21]#[C:20]1.[NH2-:10]>>CC1=CC=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC#C[C:23](=[CH:22]1)C.[NH2-:10]>>[H:20][NH2:10].C[C-:23]1[CH:22]=[C:21]=CC#C1 10=20;20,21=21,22;22,23=23
239

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:2]#[C:1]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('11\tsp3\tNone\t2', '5\tsigma\t12\t2')
n_N > π^*_C#C CC1=CC=C[C:21]#[C:20]1.[NH2-:10]>>CC1=CC=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=C(C#CC=C1)C.[NH2-:10]>>[H-:21].CC1=[C:20](C=CC#C1)[NH2:10] 10=20;20,21=21
239

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:2]#[C:1]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('11\tsp3\tNone\t2', '1\tsigma\t7\t2')
n_N > π^*_C#C CC1=CC=C[C:21]#[C:20]1.[NH2-:10]>>CC1=CC=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
n_N > σ^*_C-C CC1=CC=[CH:21][C:20]#C1.[NH2-:10]>>CC(=CC=[CH-:21])C#[C:20][NH2:10] 10=20;20,21=21
239

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:2]#[C:1]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('7\tpi\t6\t2; 5\tpi\t4\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:21]#[C:20]1.[NH2-:10]>>CC1=CC=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
π_C=C > π_C=C > π^*_C#C C[C:13]1=[CH:12][CH:11]=[CH:10][C:21]#[C:20]1.[NH2-]>>C[C+:13]1[CH:12]=[CH:11][CH:10]2[C:20]1=[C-:21]2.[NH2-] 10,11=10,20;12,13=11,12;20,21=21
239

---

[H:10014][C:10007]1=[C:10006]([C:10005](=[C:10004]([C:10002]#[C:10001]1)[C:10003]([H:10008])([H:10009])[H:10010])[H:10012])[H:10013].[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:2]#[C:1]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('10005\tpi\t10004\t2; 10002\tpi\t10001\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=CC#C1.CC1=CC=C[C:21]#[C:20]1.[NH2-:10]>>CC1=CC=CC#C1.CC1=CC=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
π_C#C > π_C=C > π^*_C#C C[C:11]1=[CH:10]C=C[C:13]#[C:12]1.CC1=CC=C[C:21]#[C:20]1.[NH2-]>>CC1=CC=C[C-:21]=[C:20]1[CH:10]2C=C[C+:13]=[C:12]=[C:11]2C.[NH2-] 10,11=10,20;12,13=11,12;20,21=21
241

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:1]#[C:2]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('4\tpi\t5\t2; 6\tpi\t7\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:20]#[C:21]1.[NH2-:10]>>CC1=CC=C[C:20](=[C-:21]1)[NH2:10] 10=20;20,21=21
π_C=C > π_C=C > π^*_C#C C[C:10]1=[CH:11][CH:12]=[CH:13][C:20]#[C:21]1.[NH2-]>>C[C:10]12[CH:11]=[CH:12][CH+:13][C:20]1=[C-:21]2.[NH2-] 10,11=10,20;12,13=11,12;20,21=21
242

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:1]#[C:2]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('11\tsigma\t15\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:20]#[C:21]1.[NH2-:10]>>CC1=CC=C[C:20](=[C-:21]1)[NH2:10] 10=20;20,21=21
σ_N-H > π^*_C#C [H:11][NH-:10].CC1=CC=C[C:20]#[C:21]1>>[H+:11].CC1=CC=C[C:20](=[C-:21]1)[NH-:10] 10,11=10,20;20,21=21
242

---

[H:17][C:7]1=[C:6]([C:5](=[C:4]([C:8](=[C-:1]1)[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15])[H:16].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '6\tsigma\t5\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-:10]=C1N>>[H:20][C:10]1=C(C(=CC=C1)C)N.[NH2-:21] 10=20;20,21=21
n_C > σ^*_C-C CC1=[CH:21][CH:20]=C[C-:10]=C1N.N>>CC(=[CH-:21])C(=[C:10]1C=[CH:20]1)N.N 10=20;20,21=21
244

---

[H:17][C:7]1=[C:6]([C:5](=[C:4]([C:8](=[C-:1]1)[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15])[H:16].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '8\tsigma\t9\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-:10]=C1N>>[H:20][C:10]1=C(C(=CC=C1)C)N.[NH2-:21] 10=20;20,21=21
n_C > σ^*_C-N CC1=CC=C[C-:10]=[C:20]1[NH2:21].N>>CC1=CC=C[C:10]#[C:20]1.N.[NH2-:21] 10=20;20,21=21
244

---

[H:17][C:7]1=[C:6]([C:5](=[C:4]([C:8](=[C-:1]1)[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15])[H:16].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '12\tsigma\t3\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-:10]=C1N>>[H:20][C:10]1=C(C(=CC=C1)C)N.[NH2-:21] 10=20;20,21=21
n_C > σ^*_H-C [H:20][CH2:21]C1=CC=C[C-:10]=C1N.N>>[H:20][C:10]1=C(C(=CC=C1)[CH2-:21])N.N 10=20;20,21=21
244

---

[H:17][C:7]1=[C:6]([C:5](=[C:4]([C:8](=[C-:1]1)[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15])[H:16].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('4\tsigma\t8\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-:10]=C1N>>[H:20][C:10]1=C(C(=CC=C1)C)N.[NH2-:21] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH2:21].C[C:10]1=CC=C[C-]=[C:11]1N>>[H:20][C:10](=CC=C[C-]=[C+:11]N)C.[NH2-:21] 10,11=10,20;20,21=21
244

---

[H:17][C:7]1=[C:6]([C:5](=[C:4]([C:8](=[C-:1]1)[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15])[H:16].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tpi\t8\t2; 4\tpi\t5\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-:10]=C1N>>[H:20][C:10]1=C(C(=CC=C1)C)N.[NH2-:21] 10=20;20,21=21
π_C=C > π_C=C > σ^*_H-N [H:20][NH2:21].C[C:12]1=[CH:13]C=C[C-:10]=[C:11]1N>>[H:20][C-:10]1C=C[CH+:13][C:12](=[C:11]1N)C.[NH2-:21] 10,11=10,20;12,13=11,12;20,21=21
244

---

[H:17][C:7]1=[C:6]([C:5](=[C:4]([C:8](=[C-:1]1)[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15])[H:16].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('4\tpi\t5\t2; 6\tpi\t7\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-:10]=C1N>>[H:20][C:10]1=C(C(=CC=C1)C)N.[NH2-:21] 10=20;20,21=21
π_C=C > π_C=C > σ^*_H-N [H:20][NH2:21].C[C:10]1=[CH:11][CH:12]=[CH:13][C-]=C1N>>[H:20][C:10]1([CH:11]=[CH:12][CH+:13][C-]=C1N)C.[NH2-:21] 10,11=10,20;12,13=11,12;20,21=21
244

---

[H:17][C:7]1=[C:6]([C:5](=[C:4]([C:8](=[C-:1]1)[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15])[H:16].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tpi\t8\t2; 9\tsigma\t18\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-:10]=C1N>>[H:20][C:10]1=C(C(=CC=C1)C)N.[NH2-:21] 10=20;20,21=21
σ_N-H > π_C=C > σ^*_H-N [H:20][NH2:21].[H:13][NH:12][C:11]1=[C-:10]C=CC=C1C>>[H+:13].[H:20][C-:10]1C=CC=C([C:11]1=[NH:12])C.[NH2-:21] 10,11=10,20;12,13=11,12;20,21=21
244

---

[H:17][C:7]1=[C:6]([C:5](=[C:4]([C:8](=[C-:1]1)[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15])[H:16].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-:10]=C1N>>[H:20][C:10]1=C(C(=CC=C1)C)N.[NH2-:21] 10=20;20,21=21
n_N > π_C=C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-:10]=[C:11]1[NH2:12]>>[H:20][C-:10]1C=CC=C([C:11]1=[NH2+:12])C.[NH2-:21] 10,11=10,20;12=11;20,21=21
244

---

[H:16][C:6]1=[C:5]([C:4](=[C-:1][C:8](=[C:7]1[H:17])[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '5\tpi\t6\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=[C-:10]C(=CC=C1)N>>[H:20][C:10]1=C(C=CC=C1N)C.[NH2-:21] 10=20;20,21=21
n_C > π^*_C=C CC1=[C-:10]C(=C[CH:21]=[CH:20]1)N.N>>CC1=[C:10]2[CH:20]1[CH-:21]C=C2N.N 10=20;20,21=21
247

---

[H:16][C:6]1=[C:5]([C:4](=[C-:1][C:8](=[C:7]1[H:17])[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('6\tpi\t5\t2; 4\tsigma\t3\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=[C-:10]C(=CC=C1)N>>[H:20][C:10]1=C(C=CC=C1N)C.[NH2-:21] 10=20;20,21=21
σ_C-C > π_C=C > σ^*_H-N [H:20][NH2:21].[CH3:13][C:12]1=[C-]C(=C[CH:10]=[CH:11]1)N>>[H:20][CH:10]1[CH:11]=[C:12]=[C-]C(=C1)N.[CH3+:13].[NH2-:21] 10,11=10,20;12,13=11,12;20,21=21
247

---

[H:16][C:6]1=[C:5]([C:4](=[C-:1][C:8](=[C:7]1[H:17])[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15].[H:10002][N:10020]([H:10010])[H:10011].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('10002\tsigma\t10020\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=[C-:10]C(=CC=C1)N.N>>[H:20][C:10]1=C(C=CC=C1N)C.N.[NH2-:21] 10=20;20,21=21
σ_H-N > σ^*_H-N [H:10][NH2:11].[H:20][NH2:21].CC1=[C-]C(=CC=C1)N>>[H:10][H:20].CC1=[C-]C(=CC=C1)N.[NH2-:21].[NH2+:11] 10,11=10,20;20,21=21
249

---

[H:16][C:6]1=[C:5]([C:4](=[C-:1][C:8](=[C:7]1[H:17])[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15].[H:10002][N:10020]([H:10010])[H:10011].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('10020\tsigma\t10002\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=[C-:10]C(=CC=C1)N.N>>[H:20][C:10]1=C(C=CC=C1N)C.N.[NH2-:21] 10=20;20,21=21
σ_N-H > σ^*_H-N [H:11][NH2:10].[H:20][NH2:21].CC1=[C-]C(=CC=C1)N>>[H+:11].[H:20][NH2:10].CC1=[C-]C(=CC=C1)N.[NH2-:21] 10,11=10,20;20,21=21
249

---

[H:12][C:7]1=[C:6]([C:1](=[C:2]([C:9](=[C:8]1[H:13])[C:10]([H:14])([H:15])[H:16])[Br:4])[H:3])[H:11].[H:17][N-:5][H:18]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t9\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][C:21]1=[C:22](C(=CC=C1)C)[Br:23].[NH2-:10]>>[H:20][NH2:10].CC1=CC=C[C:21]#[C:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[C:22]([C:23](=CC=C1)C)Br.[NH2-:10]>>[H:20][NH2:10].C[C-:23]=CC=C[C:21]#[C:22]Br 10=20;20,21=21,22;22,23=23
250

---

[H:12][C:7]1=[C:6]([C:1](=[C:2]([C:9](=[C:8]1[H:13])[C:10]([H:14])([H:15])[H:16])[Br:4])[H:3])[H:11].[H:17][N-:5][H:18]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('5\tsp3\tNone\t2', '10\tsigma\t14\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][C:21]1=[C:22](C(=CC=C1)C)[Br:23].[NH2-:10]>>[H:20][NH2:10].CC1=CC=C[C:21]#[C:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][CH2:20]C1=CC=CC=C1Br.[NH2-:10]>>[H-:21].C1=CC=C(C(=C1)[CH2:20][NH2:10])Br 10=20;20,21=21
250

---

[H:12][C:7]1=[C:6]([C:1](=[C:2]([C:9](=[C:8]1[H:13])[C:10]([H:14])([H:15])[H:16])[Br:4])[H:3])[H:11].[H:17][N-:5][H:18]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('5\tsp3\tNone\t2', '13\tsigma\t8\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][C:21]1=[C:22](C(=CC=C1)C)[Br:23].[NH2-:10]>>[H:20][NH2:10].CC1=CC=C[C:21]#[C:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][C:21]1=C(C(=CC=C1)Br)C.[NH2-:10]>>[H:20][NH2:10].CC1=[C-:21]C=CC=C1Br 10=20;20,21=21
250

---

[H:12][C:7]1=[C:6]([C:1](=[C:2]([C:9](=[C:8]1[H:13])[C:10]([H:14])([H:15])[H:16])[Br:4])[H:3])[H:11].[H:17][N-:5][H:18]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('6\tpi\t7\t2; 8\tpi\t9\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][C:21]1=[C:22](C(=CC=C1)C)[Br:23].[NH2-:10]>>[H:20][NH2:10].CC1=CC=C[C:21]#[C:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
π_C=C > π_C=C > σ^*_H-C > σ^*_C-Br [H:20][C:21]1=[C:22]([C:13](=[CH:12][CH:11]=[CH:10]1)C)[Br:23].[NH2-]>>[H:20][CH:10]1[CH:11]=[CH:12][C+:13]([C:22]#[C:21]1)C.[NH2-].[Br-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
250

---

[H:12][C:7]1=[C:6]([C:1](=[C:2]([C:9](=[C:8]1[H:13])[C:10]([H:14])([H:15])[H:16])[Br:4])[H:3])[H:11].[H:17][N-:5][H:18]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('12\tsigma\t7\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][C:21]1=[C:22](C(=CC=C1)C)[Br:23].[NH2-:10]>>[H:20][NH2:10].CC1=CC=C[C:21]#[C:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Br [H:10][C:11]1=C[C:21](=[C:22](C(=C1)C)[Br:23])[H:20].[NH2-]>>[H:10][H:20].CC1=C[C+:11]=C[C:21]#[C:22]1.[NH2-].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
250

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:2]#[C:1]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('11\tsp3\tNone\t2', '4\tpi\t5\t2')
n_N > π^*_C#C CC1=CC=C[C:21]#[C:20]1.[NH2-:10]>>CC1=CC=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
n_N > π^*_C=C C[C:20]1=[CH:21]C=CC#C1.[NH2-:10]>>C[C:20]1([CH-:21]C=CC#C1)[NH2:10] 10=20;20,21=21
253

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:2]#[C:1]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('14\tsigma\t7\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:21]#[C:20]1.[NH2-:10]>>CC1=CC=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
σ_H-C > π^*_C#C [H:10][C:11]1=CC=C([C:20]#[C:21]1)C.[NH2-]>>[H:10][C:20]1=[C-:21][C+:11]=CC=C1C.[NH2-] 10,11=10,20;20,21=21
253

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:1]#[C:2]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:20]#[C:21]1.[NH2-:10]>>CC1=CC=C[C:20](=[C-:21]1)[NH2:10] 10=20;20,21=21
σ_C-C > π^*_C#C [CH3:10][C:11]1=CC=C[C:20]#[C:21]1.[NH2-]>>[CH3:10][C:20]1=[C-:21][C+:11]=CC=C1.[NH2-] 10,11=10,20;20,21=21
261

---

[H:17][C:7]1=[C:6]([C:5](=[C:4]([C:8](=[C-:1]1)[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15])[H:16].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '20\tsigma\t2\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-:10]=C1N>>[H:20][C:10]1=C(C(=CC=C1)C)N.[NH2-:21] 10=20;20,21=21
n_C > σ^*_N-H [H:21][NH2:20].CC1=CC=C[C-:10]=C1N>>[H-:21].CC1=CC=C[C:10](=C1N)[NH2:20] 10=20;20,21=21
263

---

[H:17][C:7]1=[C:6]([C:5](=[C:4]([C:8](=[C-:1]1)[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15])[H:16].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '16\tsigma\t6\t2; 5\tsigma\t15\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-:10]=C1N>>[H:20][C:10]1=C(C(=CC=C1)C)N.[NH2-:21] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-H [H:20][C:21]1=C[C-:10]=C(C(=[C:22]1[H:23])C)N.N>>[H-:23].[H:20][C:10]1=C(C(=[C:22]=[C:21]=C1)C)N.N 10=20;20,21=21,22;22,23=23
263

---

[H:17][C:7]1=[C:6]([C:5](=[C:4]([C:8](=[C-:1]1)[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15])[H:16].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '6\tsigma\t5\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-:10]=C1N>>[H:20][C:10]1=C(C(=CC=C1)C)N.[NH2-:21] 10=20;20,21=21
n_C > σ^*_C-C CC1=[CH:21][CH:20]=C[C-:10]=C1N.N>>CC(=[CH-:21])C(=[C:10]1C=[CH:20]1)N.N 10=20;20,21=21
263

---

[H:17][C:7]1=[C:6]([C:5](=[C:4]([C:8](=[C-:1]1)[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15])[H:16].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '17\tsigma\t7\t2; 6\tsigma\t16\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-:10]=C1N>>[H:20][C:10]1=C(C(=CC=C1)C)N.[NH2-:21] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-H [H:23][C:22]1=[C:21]([C-:10]=C(C(=C1)C)N)[H:20].N>>[H-:23].[H:20][C:10]1=C(C(=C[C:22]#[C:21]1)C)N.N 10=20;20,21=21,22;22,23=23
263

---

[H:17][C:7]1=[C:6]([C:5](=[C:4]([C:8](=[C-:1]1)[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15])[H:16].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '8\tsigma\t4\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-:10]=C1N>>[H:20][C:10]1=C(C(=CC=C1)C)N.[NH2-:21] 10=20;20,21=21
n_C > σ^*_C-C C[C:21]1=CC=C[C-:10]=[C:20]1N.N>>C[C-:21]=CC=C[C:10]#[C:20]N.N 10=20;20,21=21
263

---

[H:17][C:7]1=[C:6]([C:5](=[C:4]([C:8](=[C-:1]1)[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15])[H:16].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('6\tpi\t7\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-:10]=C1N>>[H:20][C:10]1=C(C(=CC=C1)C)N.[NH2-:21] 10=20;20,21=21
π_C=C > σ^*_H-N [H:20][NH2:21].CC1=C[CH:10]=[CH:11][C-]=C1N>>[H:20][CH:10]1C=C(C(=[C-][CH+:11]1)N)C.[NH2-:21] 10,11=10,20;20,21=21
263

---

[H:17][C:7]1=[C:6]([C:5](=[C:4]([C:8](=[C-:1]1)[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15])[H:16].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('7\tpi\t6\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-:10]=C1N>>[H:20][C:10]1=C(C(=CC=C1)C)N.[NH2-:21] 10=20;20,21=21
π_C=C > σ^*_H-N [H:20][NH2:21].CC1=C[CH:11]=[CH:10][C-]=C1N>>[H:20][CH:10]1[CH+:11]C=C(C(=[C-]1)N)C.[NH2-:21] 10,11=10,20;20,21=21
263

---

[H:17][C:7]1=[C:6]([C:5](=[C:4]([C:8](=[C-:1]1)[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15])[H:16].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('8\tsigma\t4\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-:10]=C1N>>[H:20][C:10]1=C(C(=CC=C1)C)N.[NH2-:21] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH2:21].C[C:11]1=CC=C[C-]=[C:10]1N>>[H:20][C:10](=[C-]C=CC=[C+:11]C)N.[NH2-:21] 10,11=10,20;20,21=21
263

---

[H:16][C:6]1=[C:5]([C:4](=[C-:1][C:8](=[C:7]1[H:17])[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '15\tsigma\t5\t2; 6\tsigma\t7\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=[C-:10]C(=CC=C1)N>>[H:20][C:10]1=C(C=CC=C1N)C.[NH2-:21] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C([C-:10]=C1C)N.N>>[H:20][C:10](=C(C)[C:21]#[CH:22])C(=[CH-:23])N.N 10=20;20,21=21,22;22,23=23
266

---

[H:16][C:6]1=[C:5]([C:4](=[C-:1][C:8](=[C:7]1[H:17])[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '9\tsigma\t18\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=[C-:10]C(=CC=C1)N>>[H:20][C:10]1=C(C=CC=C1N)C.[NH2-:21] 10=20;20,21=21
n_C > σ^*_N-H [H:21][NH:20]C1=CC=CC(=[C-:10]1)C.N>>[H-:21].CC1=[C:10]2C(=CC=C1)[NH:20]2.N 10=20;20,21=21
266

---

[H:16][C:6]1=[C:5]([C:4](=[C-:1][C:8](=[C:7]1[H:17])[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '17\tsigma\t7\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=[C-:10]C(=CC=C1)N>>[H:20][C:10]1=C(C=CC=C1N)C.[NH2-:21] 10=20;20,21=21
n_C > σ^*_H-C [H:20][C:21]1=C([C-:10]=C(C=C1)C)N.N>>[H:20][C:10]1=C(C=C[C-:21]=C1N)C.N 10=20;20,21=21
266

---

[H:16][C:6]1=[C:5]([C:4](=[C-:1][C:8](=[C:7]1[H:17])[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('6\tpi\t5\t2; 4\tpi\t1\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=[C-:10]C(=CC=C1)N>>[H:20][C:10]1=C(C=CC=C1N)C.[NH2-:21] 10=20;20,21=21
π_C=C > π_C=C > σ^*_H-N [H:20][NH2:21].C[C:12]1=[C-:13]C(=C[CH:10]=[CH:11]1)N>>[H:20][CH:10]1[CH:11]=[C:12]([C:13]C(=C1)N)C.[NH2-:21] 10,11=10,20;12,13=11,12;20,21=21
266

---

[H:16][C:6]1=[C:5]([C:4](=[C-:1][C:8](=[C:7]1[H:17])[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('4\tsigma\t5\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=[C-:10]C(=CC=C1)N>>[H:20][C:10]1=C(C=CC=C1N)C.[NH2-:21] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH2:21].C[C:10]1=[C-]C(=CC=[CH:11]1)N>>[H:20][C:10](=[C-]C(=CC=[CH+:11])N)C.[NH2-:21] 10,11=10,20;20,21=21
266

---

[H:12][C:7]1=[C:6]([C:1](=[C:2]([C:9](=[C:8]1[H:13])[C:10]([H:14])([H:15])[H:16])[I:4])[H:3])[H:11].[H:17][N-:5][H:18]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 6\tpi\t7\t2')
n_N > σ^*_H-C > σ^*_C-I [H:20][C:21]1=[C:22](C(=CC=C1)C)[I:23].[NH2-:10]>>[H:20][NH2:10].CC1=CC=C[C:21]#[C:22]1.[I-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=C(C(=C[CH:23]=[CH:22]1)C)I.[NH2-:10]>>[H:20][NH2:10].CC1=C[CH-:23][CH:22]=[C:21]=C1I 10=20;20,21=21,22;22,23=23
269

---

[H:12][C:7]1=[C:6]([C:1](=[C:2]([C:9](=[C:8]1[H:13])[C:10]([H:14])([H:15])[H:16])[I:4])[H:3])[H:11].[H:17][N-:5][H:18]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('5\tsp3\tNone\t2', '14\tsigma\t10\t2; 9\tsigma\t2\t2')
n_N > σ^*_H-C > σ^*_C-I [H:20][C:21]1=[C:22](C(=CC=C1)C)[I:23].[NH2-:10]>>[H:20][NH2:10].CC1=CC=C[C:21]#[C:22]1.[I-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22]1=CC=CC=[C:23]1I.[NH2-:10]>>[H:20][NH2:10].[CH2:21]=[C:22]=CC=CC=[C-:23]I 10=20;20,21=21,22;22,23=23
269

---

[H:12][C:7]1=[C:6]([C:1](=[C:2]([C:9](=[C:8]1[H:13])[C:10]([H:14])([H:15])[H:16])[I:4])[H:3])[H:11].[H:17][N-:5][H:18]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('5\tsp3\tNone\t2', '10\tsigma\t14\t2')
n_N > σ^*_H-C > σ^*_C-I [H:20][C:21]1=[C:22](C(=CC=C1)C)[I:23].[NH2-:10]>>[H:20][NH2:10].CC1=CC=C[C:21]#[C:22]1.[I-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][CH2:20]C1=CC=CC=C1I.[NH2-:10]>>[H-:21].C1=CC=C(C(=C1)[CH2:20][NH2:10])I 10=20;20,21=21
269

---

[H:12][C:7]1=[C:6]([C:1](=[C:2]([C:9](=[C:8]1[H:13])[C:10]([H:14])([H:15])[H:16])[I:4])[H:3])[H:11].[H:17][N-:5][H:18]
('5\tsp3\tNone\t2', '3\tsigma\t1\t2; 2\tsigma\t4\t2') ('5\tsp3\tNone\t2', '8\tpi\t9\t2; 10\tsigma\t14\t2')
n_N > σ^*_H-C > σ^*_C-I [H:20][C:21]1=[C:22](C(=CC=C1)C)[I:23].[NH2-:10]>>[H:20][NH2:10].CC1=CC=C[C:21]#[C:22]1.[I-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C=C > σ^*_C-H [H:23][CH2:22][C:21]1=[CH:20]C=CC=C1I.[NH2-:10]>>[H-:23].[CH2:22]=[C:21]1[CH:20](C=CC=C1I)[NH2:10] 10=20;20,21=21,22;22,23=23
269

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:2]#[C:1]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('11\tsp3\tNone\t2', '8\tsigma\t3\t2; 4\tpi\t5\t2')
n_N > π^*_C#C CC1=CC=C[C:21]#[C:20]1.[NH2-:10]>>CC1=CC=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][CH2:21][C:22]1=[CH:23]C=CC#C1.[NH2-:10]>>[H:20][NH2:10].[CH2:21]=[C:22]1[CH-:23]C=CC#C1 10=20;20,21=21,22;22,23=23
272

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:2]#[C:1]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('11\tsp3\tNone\t2', '13\tsigma\t6\t2; 5\tpi\t4\t2')
n_N > π^*_C#C CC1=CC=C[C:21]#[C:20]1.[NH2-:10]>>CC1=CC=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC#C[C:23](=[CH:22]1)C.[NH2-:10]>>[H:20][NH2:10].C[C-:23]1[CH:22]=[C:21]=CC#C1 10=20;20,21=21,22;22,23=23
272

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:2]#[C:1]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('11\tsp3\tNone\t2', '4\tpi\t5\t2; 6\tpi\t7\t2')
n_N > π^*_C#C CC1=CC=C[C:21]#[C:20]1.[NH2-:10]>>CC1=CC=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
n_N > π^*_C=C > π^*_C=C C[C:20]1=[CH:21][CH:22]=[CH:23]C#C1.[NH2-:10]>>C[C:20]1([CH:21]=[CH:22][CH-:23]C#C1)[NH2:10] 10=20;20,21=21,22;22,23=23
272

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:2]#[C:1]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('11\tsp3\tNone\t2', '5\tpi\t4\t2; 2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:21]#[C:20]1.[NH2-:10]>>CC1=CC=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
n_N > π^*_C=C > π^*_C#C C[C:21]1=[CH:20]C=C[C:23]#[C:22]1.[NH2-:10]>>C[C:21]1=[C:22]=[C-:23]C=C[CH:20]1[NH2:10] 10=20;20,21=21,22;22,23=23
272

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:2]#[C:1]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('4\tpi\t5\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:21]#[C:20]1.[NH2-:10]>>CC1=CC=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
π_C=C > π^*_C#C C[C:10]1=[CH:11]C=C[C:21]#[C:20]1.[NH2-]>>C[C:10]1=[C:20]=[C-:21]C=C[CH+:11]1.[NH2-] 10,11=10,20;20,21=21
272

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:2]#[C:1]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('5\tsigma\t12\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:21]#[C:20]1.[NH2-:10]>>CC1=CC=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
σ_C-H > π^*_C#C [H:11][C:10]1=C([C:20]#[C:21]C=C1)C.[NH2-]>>[H+:11].CC1=[C:10]2[C:20]1=[C-:21]C=C2.[NH2-] 10,11=10,20;20,21=21
272

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:2]#[C:1]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('14\tsigma\t7\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:21]#[C:20]1.[NH2-:10]>>CC1=CC=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
σ_H-C > π^*_C#C [H:10][C:11]1=CC=C([C:20]#[C:21]1)C.[NH2-]>>[H:10][C:20]1=[C-:21][C+:11]=CC=C1C.[NH2-] 10,11=10,20;20,21=21
272

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:1]#[C:2]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('6\tsigma\t13\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:20]#[C:21]1.[NH2-:10]>>CC1=CC=C[C:20](=[C-:21]1)[NH2:10] 10=20;20,21=21
σ_C-H > π^*_C#C [H:11][C:10]1=C[C:20]#[C:21]C(=C1)C.[NH2-]>>[H+:11].CC1=C[C:10]2=C[C:20]2=[C-:21]1.[NH2-] 10,11=10,20;20,21=21
275

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:1]#[C:2]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('7\tpi\t6\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:20]#[C:21]1.[NH2-:10]>>CC1=CC=C[C:20](=[C-:21]1)[NH2:10] 10=20;20,21=21
π_C=C > π^*_C#C CC1=C[CH:11]=[CH:10][C:20]#[C:21]1.[NH2-]>>CC1=C[CH+:11][CH:10]=[C:20]=[C-:21]1.[NH2-] 10,11=10,20;20,21=21
275

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:2]#[C:1]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('11\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_N > π^*_C#C CC1=CC=C[C:21]#[C:20]1.[NH2-:10]>>CC1=CC=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
n_N > σ^*_C-C [CH3:20][C:21]1=CC=CC#C1.[NH2-:10]>>[CH3:20][NH2:10].C1=CC#C[C-:21]=C1 10=20;20,21=21
277

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:2]#[C:1]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('6\tsigma\t5\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:21]#[C:20]1.[NH2-:10]>>CC1=CC=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
σ_C-C > π^*_C#C CC1=[CH:11][CH:10]=C[C:21]#[C:20]1.[NH2-]>>CC(=[CH+:11])[C:20]1=[C-:21]C=[CH:10]1.[NH2-] 10,11=10,20;20,21=21
277

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:2]#[C:1]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('7\tpi\t6\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:21]#[C:20]1.[NH2-:10]>>CC1=CC=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
π_C=C > π^*_C#C CC1=C[CH:11]=[CH:10][C:21]#[C:20]1.[NH2-]>>CC1=C[CH+:11][CH:10]2[C:20]1=[C-:21]2.[NH2-] 10,11=10,20;20,21=21
277

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:2]#[C:1]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:10015][N-:10011][H:10016].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('11\tsp3\tNone\t2', '10011\tsigma\t10015\t2')
n_N > π^*_C#C CC1=CC=C[C:21]#[C:20]1.[NH2-].[NH2-:10]>>CC1=CC=C[C-:21]=[C:20]1[NH2:10].[NH2-] 10=20;20,21=21
n_N > σ^*_N-H [H:21][NH-:20].CC1=CC=CC#C1.[NH2-:10]>>[H-:21].CC1=CC=CC#C1.[NH2:10][NH-:20] 10=20;20,21=21
278

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:1]#[C:2]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('7\tpi\t6\t2; 5\tpi\t4\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:20]#[C:21]1.[NH2-:10]>>CC1=CC=C[C:20](=[C-:21]1)[NH2:10] 10=20;20,21=21
π_C=C > π_C=C > π^*_C#C C[C:13]1=[CH:12][CH:11]=[CH:10][C:20]#[C:21]1.[NH2-]>>C[C+:13]1[CH:12]=[CH:11][CH:10]=[C:20]=[C-:21]1.[NH2-] 10,11=10,20;12,13=11,12;20,21=21
280

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:1]#[C:2]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('12\tsigma\t5\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:20]#[C:21]1.[NH2-:10]>>CC1=CC=C[C:20](=[C-:21]1)[NH2:10] 10=20;20,21=21
σ_H-C > π^*_C#C [H:10][C:11]1=C([C:21]#[C:20]C=C1)C.[NH2-]>>[H:10][C:20]1=[C-:21]C(=[C+:11]C=C1)C.[NH2-] 10,11=10,20;20,21=21
280

---

[H:14][C:7]1=[C:6]([C:5](=[C:4]([C:1]#[C:2]1)[C:3]([H:8])([H:9])[H:10])[H:12])[H:13].[H:15][N-:11][H:16]
('11\tsp3\tNone\t2', '2\tpi\t1\t2') ('14\tsigma\t7\t2', '2\tpi\t1\t2')
n_N > π^*_C#C CC1=CC=C[C:20]#[C:21]1.[NH2-:10]>>CC1=CC=C[C:20](=[C-:21]1)[NH2:10] 10=20;20,21=21
σ_H-C > π^*_C#C [H:10][C:11]1=CC=C([C:21]#[C:20]1)C.[NH2-]>>[H:10][C:20]1=[C-:21]C(=CC=[C+:11]1)C.[NH2-] 10,11=10,20;20,21=21
280

---

[H:17][C:7]1=[C:6]([C:5](=[C:4]([C:8](=[C-:1]1)[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15])[H:16].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '16\tsigma\t6\t2; 5\tpi\t4\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-:10]=C1N>>[H:20][C:10]1=C(C(=CC=C1)C)N.[NH2-:21] 10=20;20,21=21
n_C > σ^*_H-C > π^*_C=C [H:20][C:21]1=C[C-:10]=C([C:23](=[CH:22]1)C)N.N>>[H:20][C:10]1=C([C-:23]([CH:22]=[C:21]=C1)C)N.N 10=20;20,21=21,22;22,23=23
282

---

[H:17][C:7]1=[C:6]([C:5](=[C:4]([C:8](=[C-:1]1)[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15])[H:16].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '9\tsigma\t8\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-:10]=C1N>>[H:20][C:10]1=C(C(=CC=C1)C)N.[NH2-:21] 10=20;20,21=21
n_C > σ^*_N-C CC1=CC=C[C-:10]=[C:21]1[NH2:20].N>>CC1=CC=C[C:10](=[C-:21]1)[NH2:20].N 10=20;20,21=21
282

---

[H:17][C:7]1=[C:6]([C:5](=[C:4]([C:8](=[C-:1]1)[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15])[H:16].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('9\tsigma\t8\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-:10]=C1N>>[H:20][C:10]1=C(C(=CC=C1)C)N.[NH2-:21] 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH2:21].CC1=CC=C[C-]=[C:11]1[NH2:10]>>[H:20][NH2:10].CC1=CC=C[C-]=[C+:11]1.[NH2-:21] 10,11=10,20;20,21=21
282

---

[H:16][C:6]1=[C:5]([C:4](=[C-:1][C:8](=[C:7]1[H:17])[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '3\tsigma\t12\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=[C-:10]C(=CC=C1)N>>[H:20][C:10]1=C(C=CC=C1N)C.[NH2-:21] 10=20;20,21=21
n_C > σ^*_C-H [H:21][CH2:20]C1=[C-:10]C(=CC=C1)N.N>>[H-:21].[CH2:20]1C2=[C:10]1C(=CC=C2)N.N 10=20;20,21=21
285

---

[H:16][C:6]1=[C:5]([C:4](=[C-:1][C:8](=[C:7]1[H:17])[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '7\tsigma\t6\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=[C-:10]C(=CC=C1)N>>[H:20][C:10]1=C(C=CC=C1N)C.[NH2-:21] 10=20;20,21=21
n_C > σ^*_C-C CC1=[C-:10]C(=[CH:20][CH:21]=C1)N.N>>CC(=[C:10]1[CH:20]=C1N)C=[CH-:21].N 10=20;20,21=21
285

---

[H:16][C:6]1=[C:5]([C:4](=[C-:1][C:8](=[C:7]1[H:17])[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('6\tpi\t5\t2; 4\tpi\t1\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=[C-:10]C(=CC=C1)N>>[H:20][C:10]1=C(C=CC=C1N)C.[NH2-:21] 10=20;20,21=21
π_C=C > π_C=C > σ^*_H-N [H:20][NH2:21].C[C:12]1=[C-:13]C(=C[CH:10]=[CH:11]1)N>>[H:20][CH:10]1[CH:11]=[C:12]([C:13]C(=C1)N)C.[NH2-:21] 10,11=10,20;12,13=11,12;20,21=21
285

---

[H:16][C:6]1=[C:5]([C:4](=[C-:1][C:8](=[C:7]1[H:17])[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('4\tpi\t1\t2; 8\tpi\t7\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=[C-:10]C(=CC=C1)N>>[H:20][C:10]1=C(C=CC=C1N)C.[NH2-:21] 10=20;20,21=21
π_C=C > π_C=C > σ^*_H-N [H:20][NH2:21].C[C:10]1=[C-:11][C:12](=[CH:13]C=C1)N>>[H:20][C:10]1(C=C[CH+:13][C:12](=[C-:11]1)N)C.[NH2-:21] 10,11=10,20;12,13=11,12;20,21=21
285

---

[H:16][C:6]1=[C:5]([C:4](=[C-:1][C:8](=[C:7]1[H:17])[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('9\tsigma\t8\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=[C-:10]C(=CC=C1)N>>[H:20][C:10]1=C(C=CC=C1N)C.[NH2-:21] 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH2:21].CC1=[C-][C:11](=CC=C1)[NH2:10]>>[H:20][NH2:10].CC1=[C-][C+:11]=CC=C1.[NH2-:21] 10,11=10,20;20,21=21
285

---

[H:16][C:6]1=[C:5]([C:4](=[C-:1][C:8](=[C:7]1[H:17])[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('15\tsigma\t5\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=[C-:10]C(=CC=C1)N>>[H:20][C:10]1=C(C=CC=C1N)C.[NH2-:21] 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][C:11]1=CC=C([C-]=C1C)N.[H:20][NH2:21]>>[H:10][H:20].CC1=[C-]C(=CC=[C+:11]1)N.[NH2-:21] 10,11=10,20;20,21=21
285

---

[H:10016][C:10006]1=[C:10005]([C:10004](=[C-:10001][C:10008](=[C:10007]1[H:10017])[N:10009]([H:10018])[H:10019])[C:10003]([H:10012])([H:10013])[H:10014])[H:10015].[H:16][C:6]1=[C:5]([C:4](=[C-:1][C:8](=[C:7]1[H:17])[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('1\tsp2\tNone\t2', '10007\tpi\t10008\t2; 10001\tpi\t10004\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=[C-]C(=CC=C1)N.CC1=[C-:10]C(=CC=C1)N>>[H:20][C:10]1=C(C=CC=C1N)C.CC1=[C-]C(=CC=C1)N.[NH2-:21] 10=20;20,21=21
n_C > π^*_C=C > π^*_C=C C[C:23]1=[C-:22][C:21](=[CH:20]C=C1)N.CC1=[C-:10]C(=CC=C1)N.N>>C[C-:23]1C=C[CH:20]([C:21](=[C-:22]1)N)[C:10]2=C(C=CC=C2N)C.N 10=20;20,21=21,22;22,23=23
286

---

[H:16][C:6]1=[C:5]([C:4](=[C-:1][C:8](=[C:7]1[H:17])[N:9]([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:15].[H:10002][N:10020]([H:10010])[H:10011].[H:2][N:20]([H:10])[H:11]
('1\tsp2\tNone\t2', '2\tsigma\t20\t2') ('10020\tsigma\t10002\t2', '2\tsigma\t20\t2')
n_C > σ^*_H-N [H:20][NH2:21].CC1=[C-:10]C(=CC=C1)N.N>>[H:20][C:10]1=C(C=CC=C1N)C.N.[NH2-:21] 10=20;20,21=21
σ_N-H > σ^*_H-N [H:11][NH2:10].[H:20][NH2:21].CC1=[C-]C(=CC=C1)N>>[H+:11].[H:20][NH2:10].CC1=[C-]C(=CC=C1)N.[NH2-:21] 10,11=10,20;20,21=21
287

---

[H:17][C:6]([H:18])([C:7]#[C-:8])[C:3]([H:2])([H:16])[C:4]([H:19])([H:20])[Br:5].[H:21][C:10]([H:22])([C:9]#[C-:1])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[Br:13].[Na+:14].[Na+:15]
('1\tsp\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp\tNone\t2', '6\tsigma\t3\t2')
n_C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](CC#[C-])[CH2:22][Br:23].[C-:10]#CCCCBr.[Na+].[Na+]>>[H:20][C:10]#CCCCBr.[CH2:22]=[CH:21]CC#[C-].[Na+].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_C > σ^*_C-C [C-]#C[CH2:20][CH2:21]CBr.[C-:10]#CCCCBr.[Na+].[Na+]>>[CH2-:21]CBr.[C-]#C[CH2:20][C:10]#CCCCBr.[Na+].[Na+] 10=20;20,21=21
288

---

[H:11][C:6]([H:12])([C:7]#[C-:8])[C:3]([H:2])([H:10])[C:4]([H:13])([H:14])[Br:5].[H:15][N-:1][H:16].[Na+:9]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21](CC#[C-])[CH2:22][Br:23].[NH2-:10].[Na+]>>[H:20][NH2:10].[CH2:22]=[CH:21]CC#[C-].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH:21](CC#[C-])CBr.[NH2-:10].[Na+]>>[H:20][NH2:10].[C-]#CC[CH-:21]CBr.[Na+] 10=20;20,21=21
291

---

[H:10011][C:10006]([H:10012])([C:10007]#[C-:10008])[C:10003]([H:10002])([H:10010])[C:10004]([H:10013])([H:10014])[Br:10005].[H:11][C:6]([H:12])([C:7]#[C-:8])[C:3]([H:2])([H:10])[C:4]([H:13])([H:14])[Br:5].[H:15][N-:1][H:16].[Na+:9]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10006\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21](CC#[C-])[CH2:22][Br:23].[C-]#CCCCBr.[NH2-:10].[Na+]>>[H:20][NH2:10].[CH2:22]=[CH:21]CC#[C-].[C-]#CCCCBr.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](CC#[C-])[CH2:22][Br:23].[C-]#C[CH2:11][CH2:10]CBr.[NH2-].[Na+]>>[H:20][CH2:10]CBr.[CH2:22]=[CH:21]CC#[C-].[CH2+:11]C#[C-].[NH2-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
293

---

[H:2][C:3]([H:14])([C:6]([H:15])([H:16])[O-:7])[C:4]([H:17])([H:18])[Br:5].[H:19][C:8]([H:20])([C:9]([H:21])([H:22])[O-:1])[C:10]([H:23])([H:24])[Br:11].[Na+:12].[Na+:13]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '15\tsigma\t6\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C[O-])[CH2:22][Br:23].C(C[O-:10])CBr.[Na+].[Na+]>>[H:20][O:10]CCCBr.[CH2:22]=[CH:21]C[O-].[Na+].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH2:23]Br)[O-].C(C[O-:10])CBr.[Na+].[Na+]>>[H:20][O:10]CCCBr.[CH2-:23]Br.[CH2:22]=[CH:21][O-].[Na+].[Na+] 10=20;20,21=21,22;22,23=23
294

---

[H:2][C:3]([H:14])([C:6]([H:15])([H:16])[O-:7])[C:4]([H:17])([H:18])[Br:5].[H:19][C:8]([H:20])([C:9]([H:21])([H:22])[O-:1])[C:10]([H:23])([H:24])[Br:11].[Na+:12].[Na+:13]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C[O-])[CH2:22][Br:23].C(C[O-:10])CBr.[Na+].[Na+]>>[H:20][O:10]CCCBr.[CH2:22]=[CH:21]C[O-].[Na+].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O C([CH2:20][O-:21])CBr.C(C[O-:10])CBr.[Na+].[Na+]>>C([CH2:20][O:10]CCCBr)CBr.[O-2:21].[Na+].[Na+] 10=20;20,21=21
294

---

[H:2][C:3]([H:14])([C:6]([H:15])([H:16])[O-:7])[C:4]([H:17])([H:18])[Br:5].[H:19][C:8]([H:20])([C:9]([H:21])([H:22])[O-:1])[C:10]([H:23])([H:24])[Br:11].[Na+:12].[Na+:13]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '17\tsigma\t4\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C[O-])[CH2:22][Br:23].C(C[O-:10])CBr.[Na+].[Na+]>>[H:20][O:10]CCCBr.[CH2:22]=[CH:21]C[O-].[Na+].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](CC[O-])Br.C(C[O-:10])CBr.[Na+].[Na+]>>[H:20][O:10]CCCBr.C(C[O-])[CH-:21]Br.[Na+].[Na+] 10=20;20,21=21
294

---

[H:2][C:3]([H:14])([C:6]([H:15])([H:16])[O-:7])[C:4]([H:17])([H:18])[Br:5].[H:19][C:8]([H:20])([C:9]([H:21])([H:22])[O-:1])[C:10]([H:23])([H:24])[Br:11].[Na+:12].[Na+:13]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('6\tsigma\t7\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C[O-])[CH2:22][Br:23].C(C[O-:10])CBr.[Na+].[Na+]>>[H:20][O:10]CCCBr.[CH2:22]=[CH:21]C[O-].[Na+].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]([CH2:10][O-:11])[CH2:22][Br:23].C(C[O-])CBr.[Na+].[Na+]>>[H:20][CH2:10][CH:21]=[CH2:22].C(C[O-])CBr.[O:11].[Na+].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
294

---

[H:2][C:3]([H:9])([C:6]([H:10])([H:11])[O-:7])[C:4]([H:12])([H:13])[Br:5].[H:14][N-:1][H:15].[Na+:8]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '12\tsigma\t4\t2; 3\tsigma\t6\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C[O-])[CH2:22][Br:23].[NH2-:10].[Na+]>>[H:20][NH2:10].[CH2:22]=[CH:21]C[O-].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH2:23][O-])Br.[NH2-:10].[Na+]>>[H:20][NH2:10].[CH2-:23][O-].[CH2:22]=[CH:21]Br.[Na+] 10=20;20,21=21,22;22,23=23
297

---

[H:2][C:3]([H:9])([C:6]([H:10])([H:11])[O-:7])[C:4]([H:12])([H:13])[Br:5].[H:14][N-:1][H:15].[Na+:8]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '12\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C[O-])[CH2:22][Br:23].[NH2-:10].[Na+]>>[H:20][NH2:10].[CH2:22]=[CH:21]C[O-].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH:21](CC[O-])Br.[NH2-:10].[Na+]>>[H:20][NH2:10].C(C[O-])[CH-:21]Br.[Na+] 10=20;20,21=21
297

---

[H:15][C:6]([H:16])([H:17])[C:3]([H:2])([H:14])[C:4]([H:18])([H:19])[O:5][S:7](=[O:8])(=[O:9])[C:10]([F:11])([F:12])[F:13].[H:20][N-:1][H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[CH2:22][O:23]S(=O)(=O)C(F)(F)F.[NH2-:10]>>[H:20][NH2:10].C[CH:21]=[CH2:22].C(F)(F)(F)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C C[CH2:20][CH2:21]OS(=O)(=O)C(F)(F)F.[NH2-:10]>>C[CH2:20][NH2:10].[CH2-:21]OS(=O)(=O)C(F)(F)F 10=20;20,21=21
300

---

[H:15][C:6]([H:16])([H:17])[C:3]([H:2])([H:14])[C:4]([H:18])([H:19])[O:5][S:7](=[O:8])(=[O:9])[C:10]([F:11])([F:12])[F:13].[H:20][N-:1][H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('6\tsigma\t15\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[CH2:22][O:23]S(=O)(=O)C(F)(F)F.[NH2-:10]>>[H:20][NH2:10].C[CH:21]=[CH2:22].C(F)(F)(F)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > σ^*_C-O [H:11][CH2:10][CH:21]([H:20])[CH2:22][O:23]S(=O)(=O)C(F)(F)F.[NH2-]>>[H+:11].[H:20][CH2:10][CH:21]=[CH2:22].C(F)(F)(F)S(=O)(=O)[O-:23].[NH2-] 10,11=10,20;20,21=21,22;22,23=23
300

---

[H:15][C:6]([H:16])([H:17])[C:3]([H:2])([H:14])[C:4]([H:18])([H:19])[O:5][S:7](=[O:8])(=[O:9])[C:10]([F:11])([F:12])[F:13].[H:20][N-:1][H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('20\tsigma\t1\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[CH2:22][O:23]S(=O)(=O)C(F)(F)F.[NH2-:10]>>[H:20][NH2:10].C[CH:21]=[CH2:22].C(F)(F)(F)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[CH2:22][O:23]S(=O)(=O)C(F)(F)F.[H:10][NH-:11]>>[H:20][H:10].C[CH:21]=[CH2:22].C(F)(F)(F)S(=O)(=O)[O-:23].[NH:11] 10,11=10,20;20,21=21,22;22,23=23
300

---

[H:27][c:14]1[c:13]([c:12]([c:17]([c:16]([c:15]1[C:18]([H:30])([H:31])[H:32])[H:28])[H:29])[S:9](=[O:10])(=[O:11])[O:5][C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[C:3]([H:2])([H:19])[C:6]([H:20])([H:21])[H:22])[H:26].[H:33][N-:1][H:34]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '5\tsigma\t9\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.[NH2-:10]>>[H:20][NH2:10].C[C@H:22]=[CH:21]C.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_O-S CC[C@@H](C)[O:20][S:21](=O)(=O)c1ccc(cc1)C.[NH2-:10]>>CC[C@@H](C)[O:20][NH2:10].Cc1ccc(cc1)[S-:21](=O)=O 10=20;20,21=21
303

---

[H:27][c:14]1[c:13]([c:12]([c:17]([c:16]([c:15]1[C:18]([H:30])([H:31])[H:32])[H:28])[H:29])[S:9](=[O:10])(=[O:11])[O:5][C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[C:3]([H:2])([H:19])[C:6]([H:20])([H:21])[H:22])[H:26].[H:33][N-:1][H:34]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '29\tsigma\t17\t2; 12\tsigma\t9\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.[NH2-:10]>>[H:20][NH2:10].C[C@H:22]=[CH:21]C.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-S [H:20][c:21]1cc(cc[c:22]1[S:23](=O)(=O)O[C@H](C)CC)C.[NH2-:10]>>[H:20][NH2:10].CC[C@@H](C)O[S-:23](=O)=O.Cc1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
303

---

[H:27][c:14]1[c:13]([c:12]([c:17]([c:16]([c:15]1[C:18]([H:30])([H:31])[H:32])[H:28])[H:29])[S:9](=[O:10])(=[O:11])[O:5][C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[C:3]([H:2])([H:19])[C:6]([H:20])([H:21])[H:22])[H:26].[H:33][N-:1][H:34]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '17\tpi\t12\t2; 13\tpi\t14\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.[NH2-:10]>>[H:20][NH2:10].C[C@H:22]=[CH:21]C.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C-C > π^*_C-C CC[C@@H](C)OS(=O)(=O)[c:21]1[cH:22][cH:23]c(c[cH:20]1)C.[NH2-:10]>>[cH-:23]=c(C)c=[cH:20][NH2:10].[cH:22]=[c:21]S(=O)(=O)O[C@H](C)CC 10=20;20,21=21,22;22,23=23
303

---

[H:27][c:14]1[c:13]([c:12]([c:17]([c:16]([c:15]1[C:18]([H:30])([H:31])[H:32])[H:28])[H:29])[S:9](=[O:10])(=[O:11])[O:5][C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[C:3]([H:2])([H:19])[C:6]([H:20])([H:21])[H:22])[H:26].[H:33][N-:1][H:34]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '15\tpi\t16\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.[NH2-:10]>>[H:20][NH2:10].C[C@H:22]=[CH:21]C.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C-C CC[C@@H](C)OS(=O)(=O)c1cc[c:20]([cH:21]c1)C.[NH2-:10]>>[cH-:21]=cc(=cc=[c:20](C)[NH2:10])S(=O)(=O)O[C@H](C)CC 10=20;20,21=21
303

---

[H:27][c:14]1[c:13]([c:12]([c:17]([c:16]([c:15]1[C:18]([H:30])([H:31])[H:32])[H:28])[H:29])[S:9](=[O:10])(=[O:11])[O:5][C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[C:3]([H:2])([H:19])[C:6]([H:20])([H:21])[H:22])[H:26].[H:33][N-:1][H:34]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '16\tpi\t15\t2; 18\tsigma\t30\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.[NH2-:10]>>[H:20][NH2:10].C[C@H:22]=[CH:21]C.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C-C > σ^*_C-H [H:23][CH2:22][c:21]1ccc(c[cH:20]1)S(=O)(=O)O[C@H](C)CC.[NH2-:10]>>[H-:23].CC[C@@H](C)OS(=O)(=O)c(=cc=[c:21]=[CH2:22])c=[cH:20][NH2:10] 10=20;20,21=21,22;22,23=23
303

---

[H:27][c:14]1[c:13]([c:12]([c:17]([c:16]([c:15]1[C:18]([H:30])([H:31])[H:32])[H:28])[H:29])[S:9](=[O:10])(=[O:11])[O:5][C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[C:3]([H:2])([H:19])[C:6]([H:20])([H:21])[H:22])[H:26].[H:33][N-:1][H:34]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('12\tpi\t17\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.[NH2-:10]>>[H:20][NH2:10].C[C@H:22]=[CH:21]C.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)[c:10]1ccc(c[cH:11]1)C.[NH2-]>>[H:20][c:10](=cc=c(C)c=[cH+:11])S(=O)(=O)[O-:23].C[C@H:22]=[CH:21]C.[NH2-] 10,11=10,20;20,21=21,22;22,23=23
303

---

[H:27][c:14]1[c:13]([c:12]([c:17]([c:16]([c:15]1[C:18]([H:30])([H:31])[H:32])[H:28])[H:29])[S:9](=[O:10])(=[O:11])[O:5][C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[C:3]([H:2])([H:19])[C:6]([H:20])([H:21])[H:22])[H:26].[H:33][N-:1][H:34]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('16\tpi\t15\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.[NH2-:10]>>[H:20][NH2:10].C[C@H:22]=[CH:21]C.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)c1cc[c:11]([cH:10]c1)C.[NH2-]>>[H:20][cH:10]=cc(=cc=[c+:11]C)S(=O)(=O)[O-:23].C[C@H:22]=[CH:21]C.[NH2-] 10,11=10,20;20,21=21,22;22,23=23
303

---

[H:24][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:23])[H:22])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:27])[H:28])[H:29])[H:30])[H:31])[H:26])[H:25].[H:32][C:17]([H:33])([H:34])[C:18](=[O:19])[O:20][C:1](=[O:2])[C:21]([H:35])([H:36])[H:37]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '7\tpi\t8\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CC(=O)O[C:20](=[O:21])C>>[Li][Cu+:11]c1ccccc1.CC(=O)O[C:20](C)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Cu > π^*_C-C [Li][Cu:11](c1ccc[cH:21][cH:20]1)[C:10]2=CC=CC=C2.CC(=O)OC(=O)C>>[Li][Cu+:11]c(=[cH:20][C:10]1=CC=CC=C1)c=cc=[cH-:21].CC(=O)OC(=O)C 10,11=10,20;20,21=21
306

---

[H:24][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:23])[H:22])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:27])[H:28])[H:29])[H:30])[H:31])[H:26])[H:25].[H:32][C:17]([H:33])([H:34])[C:18](=[O:19])[O:20][C:1](=[O:2])[C:21]([H:35])([H:36])[H:37]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '25\tsigma\t10\t2; 9\tsigma\t8\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CC(=O)O[C:20](=[O:21])C>>[Li][Cu+:11]c1ccccc1.CC(=O)O[C:20](C)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Cu > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)[Cu:11]([Li])[C:10]2=CC=CC=C2.CC(=O)OC(=O)C>>[H:20][C:10]1=CC=CC=C1.[Li][Cu+:11]c1c[cH-:23][cH:22][c:21]c1.CC(=O)OC(=O)C 10,11=10,20;20,21=21,22;22,23=23
306

---

[H:24][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:23])[H:22])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:27])[H:28])[H:29])[H:30])[H:31])[H:26])[H:25].[H:32][C:17]([H:33])([H:34])[C:18](=[O:19])[O:20][C:1](=[O:2])[C:21]([H:35])([H:36])[H:37]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '27\tsigma\t12\t2; 13\tsigma\t14\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CC(=O)O[C:20](=[O:21])C>>[Li][Cu+:11]c1ccccc1.CC(=O)O[C:20](C)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Cu > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=CC=[C:10]1[Cu:11]([Li])c2ccccc2.CC(=O)OC(=O)C>>[H:20][C:10](=CC=[CH-:23])[C:21]#[CH:22].[Li][Cu+:11]c1ccccc1.CC(=O)OC(=O)C 10,11=10,20;20,21=21,22;22,23=23
306

---

[H:24][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:23])[H:22])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:27])[H:28])[H:29])[H:30])[H:31])[H:26])[H:25].[H:32][C:17]([H:33])([H:34])[C:18](=[O:19])[O:20][C:1](=[O:2])[C:21]([H:35])([H:36])[H:37]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '18\tsigma\t20\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CC(=O)O[C:20](=[O:21])C>>[Li][Cu+:11]c1ccccc1.CC(=O)O[C:20](C)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Cu > σ^*_C-O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C[C:20](=O)[O:21]C(=O)C>>[Li][Cu+:11]c1ccccc1.C[C:20](=O)[C:10]1=CC=CC=C1.CC(=O)[O-:21] 10,11=10,20;20,21=21
306

---

[H:24][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:23])[H:22])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:27])[H:28])[H:29])[H:30])[H:31])[H:26])[H:25].[H:32][C:17]([H:33])([H:34])[C:18](=[O:19])[O:20][C:1](=[O:2])[C:21]([H:35])([H:36])[H:37]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('16\tpi\t5\t2; 6\tsigma\t4\t2', '1\tpi\t2\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CC(=O)O[C:20](=[O:21])C>>[Li][Cu+:11]c1ccccc1.CC(=O)O[C:20](C)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_Cu-C > π_C=C > π^*_C=O [Li][Cu:12]([c:13]1ccccc1)[C:11]2=[CH:10]C=CC=C2.CC(=O)O[C:20](=[O:21])C>>[Li][Cu:12]=[C:11]1C=CC=C[CH:10]1[C:20](C)([O-:21])OC(=O)C.c1cc[c+:13]cc1 10,11=10,20;12,13=11,12;20,21=21
306

---

[H:24][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:23])[H:22])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:27])[H:28])[H:29])[H:30])[H:31])[H:26])[H:25].[H:32][C:17]([H:33])([H:34])[C:18](=[O:19])[O:20][C:1](=[O:2])[C:21]([H:35])([H:36])[H:37]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('8\tsigma\t23\t2', '1\tpi\t2\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CC(=O)O[C:20](=[O:21])C>>[Li][Cu+:11]c1ccccc1.CC(=O)O[C:20](C)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][c:10]1cccc(c1)[Cu]([Li])C2=CC=CC=C2.CC(=O)O[C:20](=[O:21])C>>[H+:11].[Li][Cu](c1ccc[c:10](c1)[C:20](C)([O-:21])OC(=O)C)C2=CC=CC=C2 10,11=10,20;20,21=21
306

---

[H:10024][c:10009]1[c:10010]([c:10011]([c:10004]([c:10007]([c:10008]1[H:10023])[H:10022])[Cu:10006]([Li:10003])[C:10005]2=[C:10016]([C:10015](=[C:10014]([C:10013](=[C:10012]2[H:10027])[H:10028])[H:10029])[H:10030])[H:10031])[H:10026])[H:10025].[H:24][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:23])[H:22])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:27])[H:28])[H:29])[H:30])[H:31])[H:26])[H:25].[H:32][C:17]([H:33])([H:34])[C:18](=[O:19])[O:20][C:1](=[O:2])[C:21]([H:35])([H:36])[H:37]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10016\tpi\t10005\t2; 10006\tsigma\t10003\t2')
σ_C-Cu > π^*_C=O [Li][Cu](c1ccccc1)C2=CC=CC=C2.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CC(=O)O[C:20](=[O:21])C>>[Li][Cu+:11]c1ccccc1.[Li][Cu](c1ccccc1)C2=CC=CC=C2.CC(=O)O[C:20](C)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Cu > π^*_C=C > σ^*_Cu-Li [Li:23][Cu:22](c1ccccc1)[C:21]2=[CH:20]C=CC=C2.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CC(=O)OC(=O)C>>[Li-:23].[Li][Cu+:11]c1ccccc1.CC(=O)OC(=O)C.c1ccc(cc1)[Cu:22]=[C:21]2C=CC=C[CH:20]2[C:10]3=CC=CC=C3 10,11=10,20;20,21=21,22;22,23=23
307

---

[H:10024][c:10009]1[c:10010]([c:10011]([c:10004]([c:10007]([c:10008]1[H:10023])[H:10022])[Cu:10006]([Li:10003])[C:10005]2=[C:10016]([C:10015](=[C:10014]([C:10013](=[C:10012]2[H:10027])[H:10028])[H:10029])[H:10030])[H:10031])[H:10026])[H:10025].[H:24][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:23])[H:22])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:27])[H:28])[H:29])[H:30])[H:31])[H:26])[H:25].[H:32][C:17]([H:33])([H:34])[C:18](=[O:19])[O:20][C:1](=[O:2])[C:21]([H:35])([H:36])[H:37]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10016\tpi\t10005\t2; 10006\tp\tNone\t0')
σ_C-Cu > π^*_C=O [Li][Cu](c1ccccc1)C2=CC=CC=C2.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CC(=O)O[C:20](=[O:21])C>>[Li][Cu+:11]c1ccccc1.[Li][Cu](c1ccccc1)C2=CC=CC=C2.CC(=O)O[C:20](C)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Cu > π^*_C=C > p_Cu [Li][Cu:22](c1ccccc1)[C:21]2=[CH:20]C=CC=C2.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CC(=O)OC(=O)C>>[Li][Cu+:11]c1ccccc1.[Li][Cu-:22](=[C:21]1C=CC=C[CH:20]1[C:10]2=CC=CC=C2)c3ccccc3.CC(=O)OC(=O)C 10,11=10,20;20,21=21,22
307

---

[H:10024][c:10009]1[c:10010]([c:10011]([c:10004]([c:10007]([c:10008]1[H:10023])[H:10022])[Cu:10006]([Li:10003])[C:10005]2=[C:10016]([C:10015](=[C:10014]([C:10013](=[C:10012]2[H:10027])[H:10028])[H:10029])[H:10030])[H:10031])[H:10026])[H:10025].[H:24][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:23])[H:22])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:27])[H:28])[H:29])[H:30])[H:31])[H:26])[H:25].[H:32][C:17]([H:33])([H:34])[C:18](=[O:19])[O:20][C:1](=[O:2])[C:21]([H:35])([H:36])[H:37]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10027\tsigma\t10012\t2; 10005\tpi\t10016\t2')
σ_C-Cu > π^*_C=O [Li][Cu](c1ccccc1)C2=CC=CC=C2.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CC(=O)O[C:20](=[O:21])C>>[Li][Cu+:11]c1ccccc1.[Li][Cu](c1ccccc1)C2=CC=CC=C2.CC(=O)O[C:20](C)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Cu > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=C[CH:23]=[C:22]1[Cu]([Li])c2ccccc2.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CC(=O)OC(=O)C>>[H:20][C:10]1=CC=CC=C1.[Li][Cu+:11]c1ccccc1.[Li][Cu](c1ccccc1)[C:22]2=[C:21]=CC=C[CH-:23]2.CC(=O)OC(=O)C 10,11=10,20;20,21=21,22;22,23=23
307

---

[H:24][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:23])[H:22])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:27])[H:28])[H:29])[H:30])[H:31])[H:26])[H:25].[H:10032][C:10017]([H:10033])([H:10034])[C:10018](=[O:10019])[O:10020][C:10001](=[O:10002])[C:10021]([H:10035])([H:10036])[H:10037].[H:32][C:17]([H:33])([H:34])[C:18](=[O:19])[O:20][C:1](=[O:2])[C:21]([H:35])([H:36])[H:37]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CC(=O)OC(=O)C.CC(=O)O[C:20](=[O:21])C>>[Li][Cu+:11]c1ccccc1.CC(=O)OC(=O)C.CC(=O)O[C:20](C)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
n_O > π^*_C=O [Li][Cu](c1ccccc1)C2=CC=CC=C2.CC(=O)OC(=[O:10])C.CC(=O)O[C:20](=[O:21])C>>[Li][Cu](c1ccccc1)C2=CC=CC=C2.CC(=O)OC(=[O+:10][C:20](C)([O-:21])OC(=O)C)C 10=20;20,21=21
308

---

[H:22][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:21])[H:20])[C@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:14])([H:15])[H:16])[H:24])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](C)(c1ccccc1)[O-:10]>>C[C@@:20](=[O:10])c1ccccc1.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C:21](=O)O[C@](C)(c1ccccc1)[O-:10]>>C[C@@](c1ccccc1)([O:10][CH3:20])O[C-:21]=O 10=20;20,21=21
309

---

[H:22][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:21])[H:20])[C@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:14])([H:15])[H:16])[H:24])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t21\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](C)(c1ccccc1)[O-:10]>>C[C@@:20](=[O:10])c1ccccc1.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cccc(c1)[C@](C)([O-:10])OC(=O)C>>[H-:21].CC(=O)O[C@@]1(c2ccc[c:20](c2)[O:10]1)C 10=20;20,21=21
309

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tsigma\t2\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH2+:21].C[C:10](=O)[O-:11]>>[H:20][C:10](=O)C.[OH2:21].[O:11] 10,11=10,20;20,21=21
312

---

[H:22][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:21])[H:20])[C@@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:14])([H:15])[H:16])[H:24])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)(c1ccccc1)[O-:10]>>C[C@:20](=[O:10])c1ccccc1.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)O[C@@:20](C)([c:21]1ccccc1)[O-:10]>>C[C@@:20](=[O:10])OC(=O)C.c1cc[c-:21]cc1 10=20;20,21=21
315

---

[H:22][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:21])[H:20])[C@@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:14])([H:15])[H:16])[H:24])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t13\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)(c1ccccc1)[O-:10]>>C[C@:20](=[O:10])c1ccccc1.CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C CC(=O)O[C@@](C)([c:20]1[cH:21]cccc1)[O-:10]>>[cH-:21]=cc=cc=[c:20]1[C@]([O:10]1)(C)OC(=O)C 10=20;20,21=21
315

---

[H:22][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:21])[H:20])[C@@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:14])([H:15])[H:16])[H:24])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tsigma\t13\t2; 12\tpi\t11\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)(c1ccccc1)[O-:10]>>C[C@:20](=[O:10])c1ccccc1.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1[C@@](C)([O-:10])OC(=O)C>>[H:20][O:10][C@](C)(c(=cc=[cH-:23])[c:21]=[cH:22])OC(=O)C 10=20;20,21=21,22;22,23=23
315

---

[H:22][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:21])[H:20])[C@@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:14])([H:15])[H:16])[H:24])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '21\tsigma\t10\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)(c1ccccc1)[O-:10]>>C[C@:20](=[O:10])c1ccccc1.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1cccc(c1)[C@@](C)([O-:10])OC(=O)C>>[H:20][O:10][C@](C)(c1ccc[c-:21]c1)OC(=O)C 10=20;20,21=21
315

---

[H:22][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:21])[H:20])[C@@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:14])([H:15])[H:16])[H:24])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)(c1ccccc1)[O-:10]>>C[C@:20](=[O:10])c1ccccc1.CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][C:11](=O)[O:21][C@@:20](C)(c1ccccc1)[O-]>>C[C@@:20]([CH3:10])(c1ccccc1)[O-].[C+:11](=O)[O-:21] 10,11=10,20;20,21=21
315

---

[H:22][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:21])[H:20])[C@@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:14])([H:15])[H:16])[H:24])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('17\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)(c1ccccc1)[O-:10]>>C[C@:20](=[O:10])c1ccccc1.CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@:20](c1ccccc1)([O-])[O:21]C(=O)C>>[H:10][C@:20]([CH2+:11])(c1ccccc1)[O-].CC(=O)[O-:21] 10,11=10,20;20,21=21
315

---

[H:22][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:21])[H:20])[C@@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:14])([H:15])[H:16])[H:24])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('20\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)(c1ccccc1)[O-:10]>>C[C@:20](=[O:10])c1ccccc1.CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][c:11]1ccccc1[C@@:20](C)([O-])[O:21]C(=O)C>>[H:10][C@:20](C)(c1cccc[c+:11]1)[O-].CC(=O)[O-:21] 10,11=10,20;20,21=21
315

---

[H:17][C:5]1=[C:6]([C:1](=[N:2][C:7](=[C:8]1[H:20])[H:19])[Cl:9])[H:18].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O-:10].[Na+:11]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tpi\t5\t2')
n_O > π^*_C=N CC[O-:10].C1=C[C:20](=[N:21]C=C1)Cl.[Na+]>>CC[O:10][C:20]1(C=CC=C[N-:21]1)Cl.[Na+] 10=20;20,21=21
n_O > π^*_N=C > π^*_C=C CC[O-:10].[CH:23]1=[CH:22][C:21](=[N:20]C=C1)Cl.[Na+]>>CC[O:10][N:20]1C=C[CH-:23][CH:22]=[C:21]1Cl.[Na+] 10=20;20,21=21,22;22,23=23
318

---

[H:17][C:5]1=[C:6]([C:1](=[N:2][C:7](=[C:8]1[H:20])[H:19])[Cl:9])[H:18].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O-:10].[Na+:11]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '18\tsigma\t6\t2')
n_O > π^*_C=N CC[O-:10].C1=C[C:20](=[N:21]C=C1)Cl.[Na+]>>CC[O:10][C:20]1(C=CC=C[N-:21]1)Cl.[Na+] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21]1=CC=CN=C1Cl.CC[O-:10].[Na+]>>[H:20][O:10]CC.C1=CN=C([C-:21]=C1)Cl.[Na+] 10=20;20,21=21
318

---

[H:17][C:5]1=[C:6]([C:1](=[N:2][C:7](=[C:8]1[H:20])[H:19])[Cl:9])[H:18].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O-:10].[Na+:11]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t20\t2', '1\tpi\t2\t2')
n_O > π^*_C=N CC[O-:10].C1=C[C:20](=[N:21]C=C1)Cl.[Na+]>>CC[O:10][C:20]1(C=CC=C[N-:21]1)Cl.[Na+] 10=20;20,21=21
σ_C-H > π^*_C=N [H:11][C:10]1=C[N:21]=[C:20](C=C1)Cl.CC[O-].[Na+]>>[H+:11].CC[O-].C1=C[C:20]2([C:10]1=C[N-:21]2)Cl.[Na+] 10,11=10,20;20,21=21
318

---

[H:17][C:5]1=[C:6]([C:1](=[N:2][C:7](=[C:8]1[H:20])[H:19])[Cl:9])[H:18].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O-:10].[Na+:11]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('19\tsigma\t7\t2', '1\tpi\t2\t2')
n_O > π^*_C=N CC[O-:10].C1=C[C:20](=[N:21]C=C1)Cl.[Na+]>>CC[O:10][C:20]1(C=CC=C[N-:21]1)Cl.[Na+] 10=20;20,21=21
σ_H-C > π^*_C=N [H:10][C:11]1=CC=C[C:20](=[N:21]1)Cl.CC[O-].[Na+]>>[H:10][C:20]1(C=CC=[C+:11][N-:21]1)Cl.CC[O-].[Na+] 10,11=10,20;20,21=21
318

---

[H:17][C:7]1=[C:6]([C@@:1]([N-:2][C:9](=[C:8]1[H:18])[H:19])([O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[Cl:10])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '11\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_C-Cl CCO[C@:20]1(C=CC=C[N-:10]1)[Cl:21]>>CCO[C@:20]1=[N:10]C=CC=C1.[Cl-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23][C@]1(C=CC=C[N-:10]1)Cl>>[H:20][N:10]1C=CC=C[C@@]1([O-:23])Cl.[CH2:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
321

---

[H:17][C:7]1=[C:6]([C@@:1]([N-:2][C:9](=[C:8]1[H:18])[H:19])([O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[Cl:10])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_N > σ^*_C-Cl CCO[C@:20]1(C=CC=C[N-:10]1)[Cl:21]>>CCO[C@:20]1=[N:10]C=CC=C1.[Cl-:21] 10=20;20,21=21
n_N > σ^*_C-O CC[O:21][C@:20]1(C=CC=C[N-:10]1)Cl>>CC[O-:21].C1=C[C@@:20](=[N:10]C=C1)Cl 10=20;20,21=21
321

---

[H:17][C:7]1=[C:6]([C@@:1]([N-:2][C:9](=[C:8]1[H:18])[H:19])([O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[Cl:10])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('6\tsigma\t16\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-Cl CCO[C@:20]1(C=CC=C[N-:10]1)[Cl:21]>>CCO[C@:20]1=[N:10]C=CC=C1.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][C:10]1=CC=C[N-][C@:20]1(OCC)[Cl:21]>>[H+:11].CCO[C@@:20]1=[C:10]=CC=C[N-]1.[Cl-:21] 10,11=10,20;20,21=21
321

---

[H:17][C:7]1=[C:6]([C@@:1]([N-:2][C:9](=[C:8]1[H:18])[H:19])([O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[Cl:10])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('7\tsigma\t8\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-Cl CCO[C@:20]1(C=CC=C[N-:10]1)[Cl:21]>>CCO[C@:20]1=[N:10]C=CC=C1.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl CCO[C@:20]1(C=[CH:10][CH:11]=C[N-]1)[Cl:21]>>CCO[C@:20]1(C=[CH:10]1)[N-]C=[CH+:11].[Cl-:21] 10,11=10,20;20,21=21
321

---

[H:10017][C:10007]1=[C:10006]([C@:10001]([N-:10002][C:10009](=[C:10008]1[H:10018])[H:10019])([O:10005][C:10004]([H:10014])([H:10015])[C:10003]([H:10011])([H:10012])[H:10013])[Cl:10010])[H:10016].[H:17][C:7]1=[C:6]([C@:1]([N-:2][C:9](=[C:8]1[H:18])[H:19])([O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[Cl:10])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('10010\tsp3\tNone\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-Cl CCO[C@@]1(C=CC=C[N-]1)Cl.CCO[C@@:20]1(C=CC=C[N-:10]1)[Cl:21]>>CCO[C@@:20]1=[N:10]C=CC=C1.CCO[C@@]1(C=CC=C[N-]1)Cl.[Cl-:21] 10=20;20,21=21
n_Cl > σ^*_C-Cl CCO[C@@]1(C=CC=C[N-]1)[Cl:10].CCO[C@@:20]1(C=CC=C[N-]1)[Cl:21]>>CCO[C@@]1(C=CC=C[N-]1)[Cl+:10][C@@:20]2(C=CC=C[N-]2)OCC.[Cl-:21] 10=20;20,21=21
326

---

[H:17][C:7]1=[C:8]([N:4]=[C:3]([C:2](=[C:1]1[Cl:9])[H:20])[H:19])[H:18].[H:12][C:5]([H:13])([H:14])[C:6]([H:15])([H:16])[O-:10].[Na+:11]
('10\tsp3\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('10\tsp3\tNone\t2', '4\tpi\t3\t2; 2\tpi\t1\t2')
n_O > π^*_C=C > π^*_C=N CC[O-:10].C1=C[N:23]=[CH:22][CH:21]=[C:20]1Cl.[Na+]>>CC[O:10][C:20]1(C=C[N-:23][CH:22]=[CH:21]1)Cl.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_N=C > π^*_C=C CC[O-:10].C1=C[N:20]=[CH:21][CH:22]=[C:23]1Cl.[Na+]>>CC[O:10][N:20]1C=C[C-:23]([CH:22]=[CH:21]1)Cl.[Na+] 10=20;20,21=21,22;22,23=23
327

---

[H:17][C:7]1=[C:8]([N:4]=[C:3]([C:2](=[C:1]1[Cl:9])[H:20])[H:19])[H:18].[H:12][C:5]([H:13])([H:14])[C:6]([H:15])([H:16])[O-:10].[Na+:11]
('10\tsp3\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('10\tsp3\tNone\t2', '20\tsigma\t2\t2; 1\tsigma\t9\t2')
n_O > π^*_C=C > π^*_C=N CC[O-:10].C1=C[N:23]=[CH:22][CH:21]=[C:20]1Cl.[Na+]>>CC[O:10][C:20]1(C=C[N-:23][CH:22]=[CH:21]1)Cl.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22](C=CN=C1)[Cl:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C1=CN=C[C:21]#[C:22]1.[Na+].[Cl-:23] 10=20;20,21=21,22;22,23=23
327

---

[H:13][C:4]1=[C:5]([C:1](=[N:2][C:6](=[C:7]1[H:17])[H:16])[H:15])[H:14].[H:9][C:3](=[C:10]([H:8])[Li:11])[H:12]
('10\tsigma\t11\t2', '1\tpi\t2\t2') ('10\tsigma\t11\t2', '14\tsigma\t5\t2; 4\tsigma\t7\t2')
σ_C-Li > π^*_C=N [Li:11][CH:10]=C.C1=C[CH:20]=[N:21]C=C1>>[Li+:11].C=[CH:10][CH:20]1C=CC=C[N-:21]1 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=CN=C1.[Li:11][CH:10]=C>>[H:20][CH:10]=C.[Li+:11].[CH-:23]=CN=C[C:21]#[CH:22] 10,11=10,20;20,21=21,22;22,23=23
330

---

[H:13][C:4]1=[C:5]([C:1](=[N:2][C:6](=[C:7]1[H:17])[H:16])[H:15])[H:14].[H:9][C:3](=[C:10]([H:8])[Li:11])[H:12]
('10\tsigma\t11\t2', '1\tpi\t2\t2') ('10\tsigma\t11\t2', '6\tpi\t7\t2; 4\tsigma\t13\t2')
σ_C-Li > π^*_C=N [Li:11][CH:10]=C.C1=C[CH:20]=[N:21]C=C1>>[Li+:11].C=[CH:10][CH:20]1C=CC=C[N-:21]1 10,11=10,20;20,21=21
σ_C-Li > π^*_C=C > σ^*_C-H [H:23][C:22]1=CC=N[CH:20]=[CH:21]1.[Li:11][CH:10]=C>>[H-:23].[Li+:11].C=[CH:10][CH:20]1[CH:21]=[C:22]=CC=N1 10,11=10,20;20,21=21,22;22,23=23
330

---

[H:10013][C:10004]1=[C:10005]([C:10001](=[N:10002][C:10006](=[C:10007]1[H:10017])[H:10016])[H:10015])[H:10014].[H:13][C:4]1=[C:5]([C:1](=[N:2][C:6](=[C:7]1[H:17])[H:16])[H:15])[H:14].[H:9][C:3](=[C:10]([H:8])[Li:11])[H:12]
('10\tsigma\t11\t2', '1\tpi\t2\t2') ('10004\tpi\t10005\t2; 10001\tpi\t10002\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=N [Li:11][CH:10]=C.C1=CC=NC=C1.C1=C[CH:20]=[N:21]C=C1>>[Li+:11].C=[CH:10][CH:20]1C=CC=C[N-:21]1.C1=CC=NC=C1 10,11=10,20;20,21=21
π_C=N > π_C=C > π^*_C=N [Li]C=C.[CH:10]1=[CH:11][CH:12]=[N:13]C=C1.C1=C[CH:20]=[N:21]C=C1>>[Li]C=C.C1=C[CH:20]([N-:21]C=C1)[CH:10]2[CH:11]=[CH:12][N+:13]C=C2 10,11=10,20;12,13=11,12;20,21=21
332

---

[H:11][C:4]1=[C:3]([C@:1]([N-:2][C:6](=[C:5]1[H:12])[H:13])([H:10])[C:7](=[C:8]([H:15])[H:16])[H:14])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2; 1\tsigma\t10\t2')
n_N > σ^*_C-H [H:21][C@@:20]1(C=CC=C[N-:10]1)C=C>>[H-:21].C=C[C@@:20]1=[N:10]C=CC=C1 10=20;20,21=21
n_N > π^*_C=C > σ^*_C-H [H:23][C@@:22]1(C=CC=C[N-:10]1)[CH:21]=[CH2:20]>>[H-:23].[CH2:20]1[CH:21]=[C@@:22]2[N:10]1C=CC=C2 10=20;20,21=21,22;22,23=23
333

---

[H:11][C:4]1=[C:3]([C@:1]([N-:2][C:6](=[C:5]1[H:12])[H:13])([H:10])[C:7](=[C:8]([H:15])[H:16])[H:14])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '1\tsigma\t7\t2')
n_N > σ^*_C-H [H:21][C@@:20]1(C=CC=C[N-:10]1)C=C>>[H-:21].C=C[C@@:20]1=[N:10]C=CC=C1 10=20;20,21=21
n_N > σ^*_C-C C=[CH:21][C@H:20]1C=CC=C[N-:10]1>>C=[CH-:21].C1=C[C@H:20]=[N:10]C=C1 10=20;20,21=21
333

---

[H:11][C:4]1=[C:3]([C@:1]([N-:2][C:6](=[C:5]1[H:12])[H:13])([H:10])[C:7](=[C:8]([H:15])[H:16])[H:14])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '6\tpi\t5\t2; 4\tpi\t3\t2')
n_N > σ^*_C-H [H:21][C@@:20]1(C=CC=C[N-:10]1)C=C>>[H-:21].C=C[C@@:20]1=[N:10]C=CC=C1 10=20;20,21=21
n_N > π^*_C=C > π^*_C=C C=C[C@H]1[CH:23]=[CH:22][CH:21]=[CH:20][N-:10]1>>C=C[C@H]1[CH-:23][CH:22]=[CH:21][CH:20]=[N:10]1 10=20;20,21=21,22;22,23=23
333

---

[H:11][C:4]1=[C:3]([C@:1]([N-:2][C:6](=[C:5]1[H:12])[H:13])([H:10])[C:7](=[C:8]([H:15])[H:16])[H:14])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '10\tsigma\t1\t2; 7\tpi\t8\t2')
n_N > σ^*_C-H [H:21][C@@:20]1(C=CC=C[N-:10]1)C=C>>[H-:21].C=C[C@@:20]1=[N:10]C=CC=C1 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C@@:21]1(C=CC=C[N-:10]1)[CH:22]=[CH2:23]>>[H:20][N:10]1C=CC=C[C@@:21]1=[CH:22][CH2-:23] 10=20;20,21=21,22;22,23=23
333

---

[H:11][C:4]1=[C:3]([C@:1]([N-:2][C:6](=[C:5]1[H:12])[H:13])([H:10])[C:7](=[C:8]([H:15])[H:16])[H:14])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '11\tsigma\t4\t2')
n_N > σ^*_C-H [H:21][C@@:20]1(C=CC=C[N-:10]1)C=C>>[H-:21].C=C[C@@:20]1=[N:10]C=CC=C1 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=C[C@@H]([N-:10]C=C1)C=C>>[H:20][N:10]1C=C[C-:21]=C[C@@H]1C=C 10=20;20,21=21
333

---

[H:11][C:4]1=[C:3]([C@:1]([N-:2][C:6](=[C:5]1[H:12])[H:13])([H:10])[C:7](=[C:8]([H:15])[H:16])[H:14])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('12\tsigma\t5\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-H [H:21][C@@:20]1(C=CC=C[N-:10]1)C=C>>[H-:21].C=C[C@@:20]1=[N:10]C=CC=C1 10=20;20,21=21
σ_H-C > σ^*_C-H [H:10][C:11]1=C[N-][C@@:20](C=C1)([H:21])C=C>>[H-:21].[H:10][C@:20]1(C=C[C+:11]=C[N-]1)C=C 10,11=10,20;20,21=21
333

---

[H:10011][C:10004]1=[C:10003]([C@:10001]([N-:10002][C:10006](=[C:10005]1[H:10012])[H:10013])([H:10010])[C:10007](=[C:10008]([H:10015])[H:10016])[H:10014])[H:10009].[H:11][C:4]1=[C:3]([C@:1]([N-:2][C:6](=[C:5]1[H:12])[H:13])([H:10])[C:7](=[C:8]([H:15])[H:16])[H:14])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-H [H:21][C@@:20]1(C=CC=C[N-:10]1)C=C.C=C[C@H]1C=CC=C[N-]1>>[H-:21].C=C[C@H]1C=CC=C[N-]1.C=C[C@@:20]1=[N:10]C=CC=C1 10=20;20,21=21
σ_C-N > σ^*_C-H [H:21][C@@:20]1(C=CC=C[N-]1)C=C.C=C[C@H:10]1C=CC=C[N-:11]1>>[H-:21].C=C[C@H:10](C=CC=C[N:11])[C@:20]1(C=CC=C[N-]1)C=C 10,11=10,20;20,21=21
335

---

[H:11][C:4]1=[C:3]([C@@:1]([N-:2][C:6](=[C:5]1[H:12])[H:13])([H:10])[C:7](=[C:8]([H:15])[H:16])[H:14])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '14\tsigma\t7\t2; 1\tsigma\t10\t2')
n_N > σ^*_C-H [H:21][C@:20]1(C=CC=C[N-:10]1)C=C>>[H-:21].C=C[C@:20]1=[N:10]C=CC=C1 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][C:21](=C)[C@@:22]1(C=CC=C[N-:10]1)[H:23]>>[H-:23].[H:20][N:10]1C=CC=C[C@:22]1=[C:21]=C 10=20;20,21=21,22;22,23=23
336

---

[H:11][C:4]1=[C:3]([C@@:1]([N-:2][C:6](=[C:5]1[H:12])[H:13])([H:10])[C:7](=[C:8]([H:15])[H:16])[H:14])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '6\tpi\t5\t2; 4\tpi\t3\t2')
n_N > σ^*_C-H [H:21][C@:20]1(C=CC=C[N-:10]1)C=C>>[H-:21].C=C[C@:20]1=[N:10]C=CC=C1 10=20;20,21=21
n_N > π^*_C=C > π^*_C=C C=C[C@@H]1[CH:23]=[CH:22][CH:21]=[CH:20][N-:10]1>>C=C[C@@H]1[CH-:23][CH:22]=[CH:21][CH:20]=[N:10]1 10=20;20,21=21,22;22,23=23
336

---

[H:11][C:4]1=[C:3]([C@@:1]([N-:2][C:6](=[C:5]1[H:12])[H:13])([H:10])[C:7](=[C:8]([H:15])[H:16])[H:14])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '5\tpi\t6\t2')
n_N > σ^*_C-H [H:21][C@:20]1(C=CC=C[N-:10]1)C=C>>[H-:21].C=C[C@:20]1=[N:10]C=CC=C1 10=20;20,21=21
n_N > π^*_C=C C=C[C@@H]1C=C[CH:20]=[CH:21][N-:10]1>>C=C[C@@H]1C=C[CH:20]2[N:10]1[CH-:21]2 10=20;20,21=21
336

---

[H:11][C:4]1=[C:3]([C@@:1]([N-:2][C:6](=[C:5]1[H:12])[H:13])([H:10])[C:7](=[C:8]([H:15])[H:16])[H:14])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '3\tpi\t4\t2; 5\tpi\t6\t2')
n_N > σ^*_C-H [H:21][C@:20]1(C=CC=C[N-:10]1)C=C>>[H-:21].C=C[C@:20]1=[N:10]C=CC=C1 10=20;20,21=21
n_N > π^*_C=C > π^*_C=C C=C[C@@H]1[CH:20]=[CH:21][CH:22]=[CH:23][N-:10]1>>C=C[C@@H]1[CH:20]2[N:10]1[CH-:23][CH:22]=[CH:21]2 10=20;20,21=21,22;22,23=23
336

---

[H:11][C:4]1=[C:3]([C@@:1]([N-:2][C:6](=[C:5]1[H:12])[H:13])([H:10])[C:7](=[C:8]([H:15])[H:16])[H:14])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('15\tsigma\t8\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-H [H:21][C@:20]1(C=CC=C[N-:10]1)C=C>>[H-:21].C=C[C@:20]1=[N:10]C=CC=C1 10=20;20,21=21
σ_H-C > σ^*_C-H [H:10][CH:11]=C[C@@:20]1(C=CC=C[N-]1)[H:21]>>[H-:21].[H:10][C@@:20]1(C=CC=C[N-]1)C=[CH+:11] 10,11=10,20;20,21=21
336

---

[H:17][c:6]1[c:7]([c:8]([n:9][c:2]([c:3]1[H:16])[C-:1]([H:14])[H:15])[H:19])[H:18].[H:11][C:4]([H:12])([H:13])[Br:5].[Na+:10]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_C > σ^*_C-Br [CH3:20][Br:21].[CH2-:10]c1ccccn1.[Na+]>>[CH3:20][CH2:10]c1ccccn1.[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_C-C CBr.[CH2-:10]c1c[cH:20][cH:21]cn1.[Na+]>>[cH-:21]=cn=c1c[cH:20][CH2:10]1.CBr.[Na+] 10=20;20,21=21
339

---

[H:17][c:6]1[c:7]([c:8]([n:9][c:2]([c:3]1[H:16])[C-:1]([H:14])[H:15])[H:19])[H:18].[H:11][C:4]([H:12])([H:13])[Br:5].[Na+:10]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '17\tsigma\t6\t2')
n_C > σ^*_C-Br [CH3:20][Br:21].[CH2-:10]c1ccccn1.[Na+]>>[CH3:20][CH2:10]c1ccccn1.[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_H-C [H:20][c:21]1ccnc(c1)[CH2-:10].CBr.[Na+]>>[H:20][CH2:10]c1c[c-:21]ccn1.CBr.[Na+] 10=20;20,21=21
339

---

[H:17][c:6]1[c:7]([c:8]([n:9][c:2]([c:3]1[H:16])[C-:1]([H:14])[H:15])[H:19])[H:18].[H:11][C:4]([H:12])([H:13])[Br:5].[Na+:10]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t1\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br [CH3:20][Br:21].[CH2-:10]c1ccccn1.[Na+]>>[CH3:20][CH2:10]c1ccccn1.[Na+].[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Br [CH3:20][Br:21].[CH2-:11][c:10]1ccccn1.[Na+]>>[CH2:11].[CH3:20][c:10]1ccccn1.[Na+].[Br-:21] 10,11=10,20;20,21=21
339

---

[H:16][c:3]1[c:6]([n:7][c:8]([c:9]([c:2]1[C-:1]([H:14])[H:15])[H:19])[H:18])[H:17].[H:11][C:4]([H:12])([H:13])[Br:5].[Na+:10]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t3\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br [CH3:20][Br:21].[CH2-:10]c1ccncc1.[Na+]>>[CH3:20][CH2:10]c1ccncc1.[Na+].[Br-:21] 10=20;20,21=21
σ_C:C > σ^*_C-Br [CH3:20][Br:21].[CH2-][c:10]1[cH:11]cncc1.[Na+]>>[CH3:20][c:10]1(ccnc[cH+:11]1)[CH2-].[Na+].[Br-:21] 10,11=10,20;20,21=21
342

---

[H:16][c:3]1[c:6]([n:7][c:8]([c:9]([c:2]1[C-:1]([H:14])[H:15])[H:19])[H:18])[H:17].[H:11][C:4]([H:12])([H:13])[Br:5].[Na+:10]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t6\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br [CH3:20][Br:21].[CH2-:10]c1ccncc1.[Na+]>>[CH3:20][CH2:10]c1ccncc1.[Na+].[Br-:21] 10=20;20,21=21
σ_N:C > σ^*_C-Br [CH3:20][Br:21].[CH2-]c1c[cH:11][n:10]cc1.[Na+]>>[CH3:20][n:10]1ccc(c[cH+:11]1)[CH2-].[Na+].[Br-:21] 10,11=10,20;20,21=21
342

---

[H:16][c:6]1[c:7]([c:8]([n:9][c:3]([c:4]1[H:15])[C-:5]([H:13])[H:14])[H:18])[H:17].[H:11][C:1](=[O:2])[H:12].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tpi\t3\t2; 4\tpi\t6\t2')
n_C > π^*_C=O [CH2-:10]c1ccccn1.[CH2:20]=[O:21].[Na+]>>c1ccnc(c1)[CH2:10][CH2:20][O-:21].[Na+] 10=20;20,21=21
n_C > π^*_N:C > π^*_C:C [CH2-:10][c:21]1[cH:22][cH:23]cc[n:20]1.C=O.[Na+]>>C=O.[cH-:23]1cc[n:20]2[c:21]([cH:22]1)[CH2:10]2.[Na+] 10=20;20,21=21,22;22,23=23
345

---

[H:16][c:6]1[c:7]([c:8]([n:9][c:3]([c:4]1[H:15])[C-:5]([H:13])[H:14])[H:18])[H:17].[H:11][C:1](=[O:2])[H:12].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t8\t2')
n_C > π^*_C=O [CH2-:10]c1ccccn1.[CH2:20]=[O:21].[Na+]>>c1ccnc(c1)[CH2:10][CH2:20][O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_H-C [H:20][c:21]1cccc(n1)[CH2-:10].C=O.[Na+]>>[H:20][CH2:10]c1ccc[c-:21]n1.C=O.[Na+] 10=20;20,21=21
345

---

[H:16][c:6]1[c:7]([c:8]([n:9][c:3]([c:4]1[H:15])[C-:5]([H:13])[H:14])[H:18])[H:17].[H:11][C:1](=[O:2])[H:12].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t5\t2', '1\tpi\t2\t2')
n_C > π^*_C=O [CH2-:10]c1ccccn1.[CH2:20]=[O:21].[Na+]>>c1ccnc(c1)[CH2:10][CH2:20][O-:21].[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O [CH2-:11][c:10]1ccccn1.[CH2:20]=[O:21].[Na+]>>[CH2:11].c1ccn[c:10](c1)[CH2:20][O-:21].[Na+] 10,11=10,20;20,21=21
345

---

[H:16][c:6]1[c:7]([c:8]([n:9][c:3]([c:4]1[H:15])[C-:5]([H:13])[H:14])[H:18])[H:17].[H:11][C:1](=[O:2])[H:12].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tpi\t4\t2; 3\tsigma\t5\t2', '1\tpi\t2\t2')
n_C > π^*_C=O [CH2-:10]c1ccccn1.[CH2:20]=[O:21].[Na+]>>c1ccnc(c1)[CH2:10][CH2:20][O-:21].[Na+] 10=20;20,21=21
σ_C-C > π_C:C > π^*_C=O [CH2-:13][c:12]1[cH:11][cH:10]ccn1.[CH2:20]=[O:21].[Na+]>>[CH2:13].[cH]1cn[c:12][cH:11][cH:10]1[CH2:20][O-:21].[Na+] 10,11=10,20;12,13=11,12;20,21=21
345

---

[H:16][c:6]1[c:7]([c:8]([n:9][c:3]([c:4]1[H:15])[C-:5]([H:13])[H:14])[H:18])[H:17].[H:11][C:1](=[O:2])[H:12].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2; 6\tpi\t4\t2', '1\tpi\t2\t2')
n_C > π^*_C=O [CH2-:10]c1ccccn1.[CH2:20]=[O:21].[Na+]>>c1ccnc(c1)[CH2:10][CH2:20][O-:21].[Na+] 10=20;20,21=21
π_C:C > π_C:C > π^*_C=O [CH2-]c1[cH:13][cH:12][cH:11][cH:10]n1.[CH2:20]=[O:21].[Na+]>>[CH2-]c1[cH+:13][cH:12][cH:11][cH:10](n1)[CH2:20][O-:21].[Na+] 10,11=10,20;12,13=11,12;20,21=21
345

---

[H:16][c:6]1[c:7]([c:8]([n:9][c:3]([c:4]1[H:15])[C-:5]([H:13])[H:14])[H:18])[H:17].[H:11][C:1](=[O:2])[H:12].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tpi\t9\t2; 8\tsigma\t18\t2', '1\tpi\t2\t2')
n_C > π^*_C=O [CH2-:10]c1ccccn1.[CH2:20]=[O:21].[Na+]>>c1ccnc(c1)[CH2:10][CH2:20][O-:21].[Na+] 10=20;20,21=21
σ_C-H > π_C:N > π^*_C=O [H:13][c:12]1ccc[c:10]([n:11]1)[CH2-].[CH2:20]=[O:21].[Na+]>>[H+:13].[CH2-][c:10]1([cH]cc[c:12][n:11]1)[CH2:20][O-:21].[Na+] 10,11=10,20;12,13=11,12;20,21=21
345

---

[H:16][c:6]1[c:7]([c:8]([n:9][c:3]([c:4]1[H:15])[C-:5]([H:13])[H:14])[H:18])[H:17].[H:10011][C:10001](=[O:10002])[H:10012].[H:11][C:1](=[O:2])[H:12].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10011\t2', '1\tpi\t2\t2')
n_C > π^*_C=O [CH2-:10]c1ccccn1.C=O.[CH2:20]=[O:21].[Na+]>>C=O.c1ccnc(c1)[CH2:10][CH2:20][O-:21].[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]=O.[CH2-]c1ccccn1.[CH2:20]=[O:21].[Na+]>>[H+:11].[CH2-]c1ccccn1.[CH2:20]([CH:10]=O)[O-:21].[Na+] 10,11=10,20;20,21=21
347

---

[H:14][c:3]1[c:4]([c:6]([n:7][c:8]([c:9]1[H:17])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:2])[H:16])[H:15].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '14\tsigma\t3\t2; 4\tpi\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccnc(c1)CC[O-:10]>>[H:20][O:10]CCc1ccccn1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C:C [H:20][c:21]1[cH:22][cH:23]nc(c1)CC[O-:10].[OH3+]>>[H:20][O:10]CCc1c[c:21][cH:22][cH-:23][n]1.[OH3+] 10=20;20,21=21,22;22,23=23
348

---

[H:14][c:3]1[c:4]([c:6]([n:7][c:8]([c:9]1[H:17])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:2])[H:16])[H:15].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccnc(c1)CC[O-:10]>>[H:20][O:10]CCc1ccccn1.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C c1ccn[c:20]([cH:21]1)CC[O-:10].[OH3+]>>[cH-:21]=cc=cn=[c:20]1CC[O:10]1.[OH3+] 10=20;20,21=21
348

---

[H:14][c:3]1[c:4]([c:6]([n:7][c:8]([c:9]1[H:17])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:2])[H:16])[H:15].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '8\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccnc(c1)CC[O-:10]>>[H:20][O:10]CCc1ccccn1.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C c1ccn[c:20](c1)[CH2:21]C[O-:10].[OH3+]>>[CH2-:21]C[O:10][c:20]1ccccn1.[OH3+] 10=20;20,21=21
348

---

[H:14][c:3]1[c:4]([c:6]([n:7][c:8]([c:9]1[H:17])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:2])[H:16])[H:15].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccnc(c1)CC[O-:10]>>[H:20][O:10]CCc1ccccn1.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C c1ccnc(c1)[CH2:20][CH2:21][O-:10].[OH3+]>>[CH2-:21][O:10][CH2:20]c1ccccn1.[OH3+] 10=20;20,21=21
348

---

[H:14][c:3]1[c:4]([c:6]([n:7][c:8]([c:9]1[H:17])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:2])[H:16])[H:15].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '20\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccnc(c1)CC[O-:10]>>[H:20][O:10]CCc1ccccn1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](Cc1ccccn1)[O-:10].[OH3+]>>[H:20][O:10][CH-:21]Cc1ccccn1.[OH3+] 10=20;20,21=21
348

---

[H:14][c:3]1[c:4]([c:6]([n:7][c:8]([c:9]1[H:17])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:2])[H:16])[H:15].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tpi\t7\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccnc(c1)CC[O-:10]>>[H:20][O:10]CCc1ccccn1.[OH2:21] 10=20;20,21=21
π_C:N > σ^*_H-O [H:20][OH2+:21].c1cc[n:11][c:10](c1)CC[O-]>>[H:20][c:10]1([cH]ccc[n+:11]1)CC[O-].[OH2:21] 10,11=10,20;20,21=21
348

---

[H:14][c:3]1[c:4]([c:6]([n:7][c:8]([c:9]1[H:17])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:2])[H:16])[H:15].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsigma\t11\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccnc(c1)CC[O-:10]>>[H:20][O:10]CCc1ccccn1.[OH2:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].c1ccnc(c1)C[CH2:11][O-:10]>>[H:20][O-:10].[CH2+:11]Cc1ccccn1.[OH2:21] 10,11=10,20;20,21=21
348

---

[H:15][c:4]1[c:6]([n:7][c:8]([c:9]([c:3]1[C-:5]([H:13])[H:14])[H:18])[H:17])[H:16].[H:11][C:1](=[O:2])[H:12].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tpi\t6\t2')
n_C > π^*_C=O [CH2-:10]c1ccncc1.[CH2:20]=[O:21].[Na+]>>c1cnccc1[CH2:10][CH2:20][O-:21].[Na+] 10=20;20,21=21
n_C > π^*_C-C [CH2-:10]c1[cH:20][cH:21]ncc1.C=O.[Na+]>>[cH-:21]=nc=cc1[cH:20][CH2:10]1.C=O.[Na+] 10=20;20,21=21
351

---

[H:15][c:4]1[c:6]([n:7][c:8]([c:9]([c:3]1[C-:5]([H:13])[H:14])[H:18])[H:17])[H:16].[H:11][C:1](=[O:2])[H:12].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_C > π^*_C=O [CH2-:10]c1ccncc1.[CH2:20]=[O:21].[Na+]>>c1cnccc1[CH2:10][CH2:20][O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_N:C [CH2-:10]c1c[cH:21][n:20]cc1.C=O.[Na+]>>C=O.[cH-:21]1cc2cc[n:20]1[CH2:10]2.[Na+] 10=20;20,21=21
351

---

[H:15][c:4]1[c:6]([n:7][c:8]([c:9]([c:3]1[C-:5]([H:13])[H:14])[H:18])[H:17])[H:16].[H:11][C:1](=[O:2])[H:12].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t8\t2; 9\tpi\t3\t2')
n_C > π^*_C=O [CH2-:10]c1ccncc1.[CH2:20]=[O:21].[Na+]>>c1cnccc1[CH2:10][CH2:20][O-:21].[Na+] 10=20;20,21=21
n_C > π^*_N-C > π^*_C-C [CH2-:10][c:23]1cc[n:20][cH:21][cH:22]1.C=O.[Na+]>>[cH:21]=[cH:22].C=O.c1c[n:20][CH2:10][c-:23]1.[Na+] 10=20;20,21=21,22;22,23=23
351

---

[H:15][c:4]1[c:6]([n:7][c:8]([c:9]([c:3]1[C-:5]([H:13])[H:14])[H:18])[H:17])[H:16].[H:11][C:1](=[O:2])[H:12].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t3\t2', '1\tpi\t2\t2')
n_C > π^*_C=O [CH2-:10]c1ccncc1.[CH2:20]=[O:21].[Na+]>>c1cnccc1[CH2:10][CH2:20][O-:21].[Na+] 10=20;20,21=21
σ_C:C > π^*_C=O [CH2-][c:11]1[cH:10]cncc1.[CH2:20]=[O:21].[Na+]>>[CH2-][c+:11]1ccnc[cH:10]1[CH2:20][O-:21].[Na+] 10,11=10,20;20,21=21
351

---

[H:15][c:4]1[c:6]([n:7][c:8]([c:9]([c:3]1[C-:5]([H:13])[H:14])[H:18])[H:17])[H:16].[H:11][C:1](=[O:2])[H:12].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsigma\t18\t2', '1\tpi\t2\t2')
n_C > π^*_C=O [CH2-:10]c1ccncc1.[CH2:20]=[O:21].[Na+]>>c1cnccc1[CH2:10][CH2:20][O-:21].[Na+] 10=20;20,21=21
σ_C-H > π_N-C > π^*_C=O [H:13][c:12]1[cH:11][n:10]ccc1[CH2-].[CH2:20]=[O:21].[Na+]>>[H+:13].[cH:11]=[c:12]c(=cc=[n:10][CH2:20][O-:21])[CH2-].[Na+] 10,11=10,20;12,13=11,12;20,21=21
351

---

[H:10015][c:10004]1[c:10006]([n:10007][c:10008]([c:10009]([c:10003]1[C-:10005]([H:10013])[H:10014])[H:10018])[H:10017])[H:10016].[H:15][c:4]1[c:6]([n:7][c:8]([c:9]([c:3]1[C-:5]([H:13])[H:14])[H:18])[H:17])[H:16].[H:11][C:1](=[O:2])[H:12].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10003\t2')
n_C > π^*_C=O [CH2-]c1ccncc1.[CH2-:10]c1ccncc1.[CH2:20]=[O:21].[Na+]>>[CH2-]c1ccncc1.c1cnccc1[CH2:10][CH2:20][O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_C-C [CH2-:20][c:21]1ccncc1.[CH2-:10]c1ccncc1.C=O.[Na+]>>[CH2-:20][CH2:10]c1ccncc1.C=O.c1cncc[c-:21]1.[Na+] 10=20;20,21=21
352

---

[H:10015][c:10004]1[c:10006]([n:10007][c:10008]([c:10009]([c:10003]1[C-:10005]([H:10013])[H:10014])[H:10018])[H:10017])[H:10016].[H:15][c:4]1[c:6]([n:7][c:8]([c:9]([c:3]1[C-:5]([H:13])[H:14])[H:18])[H:17])[H:16].[H:11][C:1](=[O:2])[H:12].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10004\tpi\t10003\t2; 10005\tsigma\t10013\t2')
n_C > π^*_C=O [CH2-]c1ccncc1.[CH2-:10]c1ccncc1.[CH2:20]=[O:21].[Na+]>>[CH2-]c1ccncc1.c1cnccc1[CH2:10][CH2:20][O-:21].[Na+] 10=20;20,21=21
n_C > π^*_C:C > σ^*_C-H [H:23][CH-:22][c:21]1[cH:20]cncc1.[CH2-:10]c1ccncc1.C=O.[Na+]>>[H-:23].C=O.[CH-:22]=[c:21]1ccnc[cH:20]1[CH2:10]c2ccncc2.[Na+] 10=20;20,21=21,22;22,23=23
352

---

[H:15][c:4]1[c:6]([n:7][c:8]([c:9]([c:3]1[C-:5]([H:13])[H:14])[H:18])[H:17])[H:16].[H:10011][C:10001](=[O:10002])[H:10012].[H:11][C:1](=[O:2])[H:12].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tpi\t10002\t2', '1\tpi\t2\t2')
n_C > π^*_C=O [CH2-:10]c1ccncc1.C=O.[CH2:20]=[O:21].[Na+]>>C=O.c1cnccc1[CH2:10][CH2:20][O-:21].[Na+] 10=20;20,21=21
π_C=O > π^*_C=O [CH2-]c1ccncc1.[CH2:10]=[O:11].[CH2:20]=[O:21].[Na+]>>[CH2-]c1ccncc1.[CH2:20]([CH2:10][O+:11])[O-:21].[Na+] 10,11=10,20;20,21=21
353

---

[H:14][c:3]1[c:4]([n:6][c:7]([c:8]([c:9]1[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:2])[H:17])[H:16])[H:15].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tpi\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1cnccc1CC[O-:10]>>[H:20][O:10]CCc1ccncc1.[OH2:21] 10=20;20,21=21
n_O > π^*_C:C [cH:20]1cncc[c:21]1CC[O-:10].[OH3+]>>c1cnc[cH:20]2[c-:21]1CC[O:10]2.[OH3+] 10=20;20,21=21
354

---

[H:14][c:3]1[c:4]([n:6][c:7]([c:8]([c:9]1[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:2])[H:17])[H:16])[H:15].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tpi\t3\t2; 4\tpi\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1cnccc1CC[O-:10]>>[H:20][O:10]CCc1ccncc1.[OH2:21] 10=20;20,21=21
n_O > π^*_C:C > π^*_C:N [cH:21]1[cH:22][n:23]cc[c:20]1CC[O-:10].[OH3+]>>[cH:21]1[cH:22][n-:23]cc[c:20]12CC[O:10]2.[OH3+] 10=20;20,21=21,22;22,23=23
354

---

[H:14][c:3]1[c:4]([n:6][c:7]([c:8]([c:9]1[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:2])[H:17])[H:16])[H:15].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tpi\t6\t2; 7\tpi\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1cnccc1CC[O-:10]>>[H:20][O:10]CCc1ccncc1.[OH2:21] 10=20;20,21=21
n_O > π^*_C:N > π^*_C:C c1[cH:20][n:21][cH:22][cH:23]c1CC[O-:10].[OH3+]>>[cH-:23]1[cH:22][n:21][cH:20]2cc1CC[O:10]2.[OH3+] 10=20;20,21=21,22;22,23=23
354

---

[H:14][c:3]1[c:4]([n:6][c:7]([c:8]([c:9]1[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:2])[H:17])[H:16])[H:15].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tpi\t9\t2; 8\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1cnccc1CC[O-:10]>>[H:20][O:10]CCc1ccncc1.[OH2:21] 10=20;20,21=21
n_O > π^*_C:C > σ^*_C-H [H:23][c:22]1cnc[cH:20][c:21]1CC[O-:10].[OH3+]>>[H-:23].c1[c:22][c:21]2[cH:20](cn1)[O:10]CC2.[OH3+] 10=20;20,21=21,22;22,23=23
354

---

[H:14][c:3]1[c:4]([n:6][c:7]([c:8]([c:9]1[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:2])[H:17])[H:16])[H:15].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tpi\t9\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1cnccc1CC[O-:10]>>[H:20][O:10]CCc1ccncc1.[OH2:21] 10=20;20,21=21
n_O > π^*_C:C > σ^*_C-C [cH:20]1cncc[c:21]1[CH2:22][CH2:23][O-:10].[OH3+]>>[CH2-:23][O:10][cH:20]1cncc[c:21]1=[CH2:22].[OH3+] 10=20;20,21=21,22;22,23=23
354

---

[H:14][c:3]1[c:4]([n:6][c:7]([c:8]([c:9]1[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:2])[H:17])[H:16])[H:15].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tpi\t4\t2; 3\tsigma\t14\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1cnccc1CC[O-:10]>>[H:20][O:10]CCc1ccncc1.[OH2:21] 10=20;20,21=21
σ_C-H > π_N:C > σ^*_H-O [H:13][c:12]1[cH:11][n:10]ccc1CC[O-].[H:20][OH2+:21]>>[H+:13].[H:20][n:10]1[cH]cc([c:12][cH:11]1)CC[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
354

---

[H:14][c:3]1[c:4]([n:6][c:7]([c:8]([c:9]1[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:2])[H:17])[H:16])[H:15].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t6\t2; 7\tpi\t8\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1cnccc1CC[O-:10]>>[H:20][O:10]CCc1ccncc1.[OH2:21] 10=20;20,21=21
π_C:C > π_C:N > σ^*_H-O [H:20][OH2+:21].c1[cH:10][n:11][cH:12][cH:13]c1CC[O-]>>[H:20][cH:10]1cc([cH+:13][cH:12][n:11]1)CC[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
354

---

[H:22][c:8]1[c:9]([c:10]([n:11][c:6]([c:7]1[H:21])[C-:5]([H:19])[H:20])[H:24])[H:23].[H:13][C:3]([H:14])([H:15])[C:1](=[O:2])[C:4]([H:16])([H:17])[H:18].[Na+:12]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t13\t2')
n_C > π^*_C=O C[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>C[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_C-H [H:21][CH2:20]C(=O)C.[CH2-:10]c1ccccn1.[Na+]>>[H-:21].CC(=O)[CH2:20][CH2:10]c1ccccn1.[Na+] 10=20;20,21=21
357

---

[H:22][c:8]1[c:9]([c:10]([n:11][c:6]([c:7]1[H:21])[C-:5]([H:19])[H:20])[H:24])[H:23].[H:13][C:3]([H:14])([H:15])[C:1](=[O:2])[C:4]([H:16])([H:17])[H:18].[Na+:12]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t7\t2; 6\tpi\t11\t2')
n_C > π^*_C=O C[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>C[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_H-C > π^*_C:N [H:20][c:21]1ccc[n:23][c:22]1[CH2-:10].CC(=O)C.[Na+]>>[H:20][CH2:10][c:22]1[c:21]ccc[n-:23]1.CC(=O)C.[Na+] 10=20;20,21=21,22;22,23=23
357

---

[H:22][c:8]1[c:9]([c:10]([n:11][c:6]([c:7]1[H:21])[C-:5]([H:19])[H:20])[H:24])[H:23].[H:13][C:3]([H:14])([H:15])[C:1](=[O:2])[C:4]([H:16])([H:17])[H:18].[Na+:12]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t6\t2; 7\tsigma\t21\t2')
n_C > π^*_C=O C[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>C[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
n_C > π^*_N:C > σ^*_C-H [H:23][c:22]1ccc[n:20][c:21]1[CH2-:10].CC(=O)C.[Na+]>>[H-:23].CC(=O)C.c1c[c:22][c:21]2[n:20]([cH]1)[CH2:10]2.[Na+] 10=20;20,21=21,22;22,23=23
357

---

[H:22][c:8]1[c:9]([c:10]([n:11][c:6]([c:7]1[H:21])[C-:5]([H:19])[H:20])[H:24])[H:23].[H:13][C:3]([H:14])([H:15])[C:1](=[O:2])[C:4]([H:16])([H:17])[H:18].[Na+:12]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tpi\t10\t2')
n_C > π^*_C=O C[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>C[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
n_C > π^*_C:C CC(=O)C.[CH2-:10]c1cc[cH:20][cH:21]n1.[Na+]>>CC(=O)C.[cH-:21]1[cH:20]2ccc(n1)[CH2:10]2.[Na+] 10=20;20,21=21
357

---

[H:22][c:8]1[c:9]([c:10]([n:11][c:6]([c:7]1[H:21])[C-:5]([H:19])[H:20])[H:24])[H:23].[H:13][C:3]([H:14])([H:15])[C:1](=[O:2])[C:4]([H:16])([H:17])[H:18].[Na+:12]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t8\t2; 9\tpi\t10\t2')
n_C > π^*_C=O C[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>C[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
n_C > π^*_C:C > π^*_C:C CC(=O)C.[CH2-:10]c1[cH:20][cH:21][cH:22][cH:23]n1.[Na+]>>CC(=O)C.[cH-:23]1[cH:22][cH:21][cH:20]2c(n1)[CH2:10]2.[Na+] 10=20;20,21=21,22;22,23=23
357

---

[H:22][c:8]1[c:9]([c:10]([n:11][c:6]([c:7]1[H:21])[C-:5]([H:19])[H:20])[H:24])[H:23].[H:13][C:3]([H:14])([H:15])[C:1](=[O:2])[C:4]([H:16])([H:17])[H:18].[Na+:12]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t9\t2')
n_C > π^*_C=O C[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>C[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_H-C [H:20][c:21]1ccc(nc1)[CH2-:10].CC(=O)C.[Na+]>>[H:20][CH2:10]c1cc[c-:21]cn1.CC(=O)C.[Na+] 10=20;20,21=21
357

---

[H:22][c:8]1[c:9]([c:10]([n:11][c:6]([c:7]1[H:21])[C-:5]([H:19])[H:20])[H:24])[H:23].[H:13][C:3]([H:14])([H:15])[C:1](=[O:2])[C:4]([H:16])([H:17])[H:18].[Na+:12]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t13\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>C[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10][C:20](=[O:21])C.[CH2-]c1ccccn1.[Na+]>>[H+:11].C[C:20](=[CH2:10])[O-:21].[CH2-]c1ccccn1.[Na+] 10,11=10,20;20,21=21
357

---

[H:22][c:8]1[c:9]([c:10]([n:11][c:6]([c:7]1[H:21])[C-:5]([H:19])[H:20])[H:24])[H:23].[H:13][C:3]([H:14])([H:15])[C:1](=[O:2])[C:4]([H:16])([H:17])[H:18].[Na+:12]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tpi\t10\t2; 11\tsp2\tNone\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>C[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
n_N > π_C:C > π^*_C=O C[C:20](=[O:21])C.[CH2-]c1cc[cH:10][cH:11][n:12]1.[Na+]>>C[C:20](C)([cH:10]1[cH]cc([n+:12][cH:11]1)[CH2-])[O-:21].[Na+] 10,11=10,20;12=11;20,21=21
357

---

[H:22][c:8]1[c:9]([c:10]([n:11][c:6]([c:7]1[H:21])[C-:5]([H:19])[H:20])[H:24])[H:23].[H:10013][C:10003]([H:10014])([H:10015])[C:10001](=[O:10002])[C:10004]([H:10016])([H:10017])[H:10018].[H:13][C:3]([H:14])([H:15])[C:1](=[O:2])[C:4]([H:16])([H:17])[H:18].[Na+:12]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC(=O)C.C[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>CC(=O)C.C[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
n_O > π^*_C=O CC(=[O:10])C.C[C:20](=[O:21])C.[CH2-]c1ccccn1.[Na+]>>CC(=[O+:10][C:20](C)(C)[O-:21])C.[CH2-]c1ccccn1.[Na+] 10=20;20,21=21
359

---

[H:25][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:24])[C:7]([H:22])([H:23])[C:4]([C:3]([H:16])([H:17])[H:18])([C:6]([H:19])([H:20])[H:21])[O-:2])[H:27])[H:26].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '13\tpi\t8\t2; 9\tsigma\t24\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)(Cc1ccccn1)[O-:10]>>[H:20][O:10]C(C)(C)Cc1ccccn1.[OH2:21] 10=20;20,21=21
n_O > π^*_N:C > σ^*_C-H [H:23][c:22]1ccc[n:20][c:21]1CC(C)(C)[O-:10].[OH3+]>>[H-:23].CC1(C[c:21]2[c:22]ccc[n:20]2[O:10]1)C.[OH3+] 10=20;20,21=21,22;22,23=23
360

---

[H:25][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:24])[C:7]([H:22])([H:23])[C:4]([C:3]([H:16])([H:17])[H:18])([C:6]([H:19])([H:20])[H:21])[O-:2])[H:27])[H:26].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tpi\t10\t2; 11\tpi\t12\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)(Cc1ccccn1)[O-:10]>>[H:20][O:10]C(C)(C)Cc1ccccn1.[OH2:21] 10=20;20,21=21
n_O > π^*_C:C > π^*_C:C CC(C)(Cc1[cH:20][cH:21][cH:22][cH:23]n1)[O-:10].[OH3+]>>CC1(Cc2[cH:20]([cH:21][cH:22][cH-:23]n2)[O:10]1)C.[OH3+] 10=20;20,21=21,22;22,23=23
360

---

[H:25][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:24])[C:7]([H:22])([H:23])[C:4]([C:3]([H:16])([H:17])[H:18])([C:6]([H:19])([H:20])[H:21])[O-:2])[H:27])[H:26].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '11\tpi\t12\t2; 13\tpi\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)(Cc1ccccn1)[O-:10]>>[H:20][O:10]C(C)(C)Cc1ccccn1.[OH2:21] 10=20;20,21=21
n_O > π^*_C:C > π^*_N:C CC(C)(C[c:23]1cc[cH:20][cH:21][n:22]1)[O-:10].[OH3+]>>CC1(C[c-:23]2cc[cH:20]([cH:21][n:22]2)[O:10]1)C.[OH3+] 10=20;20,21=21,22;22,23=23
360

---

[H:25][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:24])[C:7]([H:22])([H:23])[C:4]([C:3]([H:16])([H:17])[H:18])([C:6]([H:19])([H:20])[H:21])[O-:2])[H:27])[H:26].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)(Cc1ccccn1)[O-:10]>>[H:20][O:10]C(C)(C)Cc1ccccn1.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC(C)(C[c:10]1[cH:11]cccn1)[O-]>>[H:20][c:10](=nc=cc=[cH+:11])CC(C)(C)[O-].[OH2:21] 10,11=10,20;20,21=21
360

---

[H:25][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:24])[C:7]([H:22])([H:23])[C:4]([C:3]([H:16])([H:17])[H:18])([C:6]([H:19])([H:20])[H:21])[O-:2])[H:27])[H:26].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('13\tpi\t8\t2; 9\tpi\t10\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)(Cc1ccccn1)[O-:10]>>[H:20][O:10]C(C)(C)Cc1ccccn1.[OH2:21] 10=20;20,21=21
π_C:C > π_N:C > σ^*_H-O [H:20][OH2+:21].CC(C)(C[c:11]1[cH:12][cH:13]cc[n:10]1)[O-]>>[H:20][n:10]1cc[cH+:13][cH:12][c:11]1CC(C)(C)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
360

---

[H:25][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:24])[C:7]([H:22])([H:23])[C:4]([C:3]([H:16])([H:17])[H:18])([C:6]([H:19])([H:20])[H:21])[O-:2])[H:27])[H:26].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('27\tsigma\t12\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)(Cc1ccccn1)[O-:10]>>[H:20][O:10]C(C)(C)Cc1ccccn1.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cccc(n1)CC(C)(C)[O-].[H:20][OH2+:21]>>[H:10][H:20].CC(C)(Cc1ccc[c+:11]n1)[O-].[OH2:21] 10,11=10,20;20,21=21
360

---

[H:10025][c:10010]1[c:10011]([c:10012]([n:10013][c:10008]([c:10009]1[H:10024])[C:10007]([H:10022])([H:10023])[C:10004]([C:10003]([H:10016])([H:10017])[H:10018])([C:10006]([H:10019])([H:10020])[H:10021])[O-:10002])[H:10027])[H:10026].[H:25][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:24])[C:7]([H:22])([H:23])[C:4]([C:3]([H:16])([H:17])[H:18])([C:6]([H:19])([H:20])[H:21])[O-:2])[H:27])[H:26].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10004\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)(Cc1ccccn1)[O-].CC(C)(Cc1ccccn1)[O-:10]>>[H:20][O:10]C(C)(C)Cc1ccccn1.CC(C)(Cc1ccccn1)[O-].[OH2:21] 10=20;20,21=21
n_O > σ^*_O-C C[C:21](C)(Cc1ccccn1)[O-:20].CC(C)(Cc1ccccn1)[O-:10].[OH3+]>>C[C-:21](C)Cc1ccccn1.CC(C)(Cc1ccccn1)[O:10][O-:20].[OH3+] 10=20;20,21=21
361

---

[H:21][c:7]1[c:8]([n:9][c:10]([c:11]([c:6]1[C-:5]([H:19])[H:20])[H:24])[H:23])[H:22].[H:13][C:3]([H:14])([H:15])[C:1](=[O:2])[C:4]([H:16])([H:17])[H:18].[Na+:12]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t10\t2; 11\tpi\t6\t2')
n_C > π^*_C=O C[C:20](=[O:21])C.[CH2-:10]c1ccncc1.[Na+]>>C[C:20](C)([CH2:10]c1ccncc1)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][c:23](ccn1)[CH2-:10].CC(=O)C.[Na+]>>[H:20][CH2:10][c-:23]=cc=n[c:21]=[cH:22].CC(=O)C.[Na+] 10=20;20,21=21,22;22,23=23
363

---

[H:21][c:7]1[c:8]([n:9][c:10]([c:11]([c:6]1[C-:5]([H:19])[H:20])[H:24])[H:23])[H:22].[H:13][C:3]([H:14])([H:15])[C:1](=[O:2])[C:4]([H:16])([H:17])[H:18].[Na+:12]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tpi\t6\t2; 5\tsigma\t19\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])C.[CH2-:10]c1ccncc1.[Na+]>>C[C:20](C)([CH2:10]c1ccncc1)[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π_C-C > π^*_C=O [H:13][CH-:12][c:11]1ccnc[cH:10]1.C[C:20](=[O:21])C.[Na+]>>[H+:13].C[C:20](C)([cH:10]=cn=cc=[c:11]=[CH-:12])[O-:21].[Na+] 10,11=10,20;12,13=11,12;20,21=21
363

---

[H:21][c:7]1[c:8]([n:9][c:10]([c:11]([c:6]1[C-:5]([H:19])[H:20])[H:24])[H:23])[H:22].[H:13][C:3]([H:14])([H:15])[C:1](=[O:2])[C:4]([H:16])([H:17])[H:18].[Na+:12]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tpi\t10\t2; 11\tsigma\t24\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])C.[CH2-:10]c1ccncc1.[Na+]>>C[C:20](C)([CH2:10]c1ccncc1)[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π_N-C > π^*_C=O [H:13][c:12]1[cH:11][n:10]ccc1[CH2-].C[C:20](=[O:21])C.[Na+]>>[H+:13].[cH:11]=[c:12]c(=cc=[n:10][C:20](C)(C)[O-:21])[CH2-].[Na+] 10,11=10,20;12,13=11,12;20,21=21
363

---

[H:24][c:9]1[c:10]([n:11][c:12]([c:13]([c:8]1[C:7]([H:22])([H:23])[C:4]([C:3]([H:16])([H:17])[H:18])([C:6]([H:19])([H:20])[H:21])[O-:2])[H:27])[H:26])[H:25].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '25\tsigma\t10\t2; 9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)(Cc1ccncc1)[O-:10]>>[H:20][O:10]C(C)(C)Cc1ccncc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][c:23](ccn1)CC(C)(C)[O-:10].[OH3+]>>[H:20][O:10]C(C)(C)C[c-:23]1[cH]cn[c:21][cH:22]1.[OH3+] 10=20;20,21=21,22;22,23=23
366

---

[H:24][c:9]1[c:10]([n:11][c:12]([c:13]([c:8]1[C:7]([H:22])([H:23])[C:4]([C:3]([H:16])([H:17])[H:18])([C:6]([H:19])([H:20])[H:21])[O-:2])[H:27])[H:26])[H:25].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '11\tpi\t12\t2; 13\tsigma\t27\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)(Cc1ccncc1)[O-:10]>>[H:20][O:10]C(C)(C)Cc1ccncc1.[OH2:21] 10=20;20,21=21
n_O > π^*_N-C > σ^*_C-H [H:23][c:22]1[cH:21][n:20]ccc1CC(C)(C)[O-:10].[OH3+]>>[H-:23].[cH:21]=[c:22]c1cc[n:20][O:10]C(C1)(C)C.[OH3+] 10=20;20,21=21,22;22,23=23
366

---

[H:24][c:9]1[c:10]([n:11][c:12]([c:13]([c:8]1[C:7]([H:22])([H:23])[C:4]([C:3]([H:16])([H:17])[H:18])([C:6]([H:19])([H:20])[H:21])[O-:2])[H:27])[H:26])[H:25].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '16\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)(Cc1ccncc1)[O-:10]>>[H:20][O:10]C(C)(C)Cc1ccncc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(C)(Cc1ccncc1)[O-:10].[OH3+]>>[H:20][O:10]C(C)([CH2-:21])Cc1ccncc1.[OH3+] 10=20;20,21=21
366

---

[H:24][c:9]1[c:10]([n:11][c:12]([c:13]([c:8]1[C:7]([H:22])([H:23])[C:4]([C:3]([H:16])([H:17])[H:18])([C:6]([H:19])([H:20])[H:21])[O-:2])[H:27])[H:26])[H:25].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '22\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)(Cc1ccncc1)[O-:10]>>[H:20][O:10]C(C)(C)Cc1ccncc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](c1ccncc1)C(C)(C)[O-:10].[OH3+]>>[H:20][O:10]C(C)(C)[CH-:21]c1ccncc1.[OH3+] 10=20;20,21=21
366

---

[H:26][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:25])[C-:5]([H:23])[H:24])[H:28])[H:27].[H:20][C:7]([H:21])([H:22])[C:1](=[O:2])[O:6][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17].[Na+:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tpi\t10\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>CCO[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
n_C > π^*_C:C CCOC(=O)C.[CH2-:10]c1[cH:20][cH:21]ccn1.[Na+]>>CCOC(=O)C.[cH-:21]1ccnc2[cH:20]1[CH2:10]2.[Na+] 10=20;20,21=21
369

---

[H:26][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:25])[C-:5]([H:23])[H:24])[H:28])[H:27].[H:20][C:7]([H:21])([H:22])[C:1](=[O:2])[O:6][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17].[Na+:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t8\t2; 9\tsigma\t25\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>CCO[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
n_C > π^*_N:C > σ^*_C-H [H:23][c:22]1ccc[n:20][c:21]1[CH2-:10].CCOC(=O)C.[Na+]>>[H-:23].CCOC(=O)C.c1c[c:22][c:21]2[n:20]([cH]1)[CH2:10]2.[Na+] 10=20;20,21=21,22;22,23=23
369

---

[H:26][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:25])[C-:5]([H:23])[H:24])[H:28])[H:27].[H:20][C:7]([H:21])([H:22])[C:1](=[O:2])[O:6][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17].[Na+:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '26\tsigma\t10\t2; 9\tsigma\t25\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>CCO[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-H [H:20][c:21]1ccnc([c:22]1[H:23])[CH2-:10].CCOC(=O)C.[Na+]>>[H-:23].[H:20][CH2:10]c1[c:22][c:21]ccn1.CCOC(=O)C.[Na+] 10=20;20,21=21,22;22,23=23
369

---

[H:26][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:25])[C-:5]([H:23])[H:24])[H:28])[H:27].[H:20][C:7]([H:21])([H:22])[C:1](=[O:2])[O:6][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17].[Na+:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tpi\t11\t2; 10\tpi\t9\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>CCO[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
n_C > π^*_C:C > π^*_C:C CCOC(=O)C.[CH2-:10]c1[cH:23][cH:22][cH:21][cH:20]n1.[Na+]>>CCOC(=O)C.[cH-:23]1[cH:22][cH:21][cH:20]2nc1[CH2:10]2.[Na+] 10=20;20,21=21,22;22,23=23
369

---

[H:26][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:25])[C-:5]([H:23])[H:24])[H:28])[H:27].[H:20][C:7]([H:21])([H:22])[C:1](=[O:2])[O:6][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17].[Na+:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t12\t2; 11\tsigma\t10\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>CCO[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(n1)[CH2-:10].CCOC(=O)C.[Na+]>>[H:20][CH2:10]c(=n[c:21]=[cH:22])c=[cH-:23].CCOC(=O)C.[Na+] 10=20;20,21=21,22;22,23=23
369

---

[H:26][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:25])[C-:5]([H:23])[H:24])[H:28])[H:27].[H:20][C:7]([H:21])([H:22])[C:1](=[O:2])[O:6][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17].[Na+:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>CCO[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_C-N CCOC(=O)C.[CH2-:10]c1ccc[cH:20][n:21]1.[Na+]>>CCOC(=O)C.c1ccc(=[n-:21])[CH2:10][cH:20]1.[Na+] 10=20;20,21=21
369

---

[H:26][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:25])[C-:5]([H:23])[H:24])[H:28])[H:27].[H:20][C:7]([H:21])([H:22])[C:1](=[O:2])[O:6][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17].[Na+:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t8\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>CCO[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
n_C > π^*_N:C CCOC(=O)C.[CH2-:10][c:21]1cccc[n:20]1.[Na+]>>CCOC(=O)C.c1cc[n:20]2[c-:21](c1)[CH2:10]2.[Na+] 10=20;20,21=21
369

---

[H:26][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:25])[C-:5]([H:23])[H:24])[H:28])[H:27].[H:20][C:7]([H:21])([H:22])[C:1](=[O:2])[O:6][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17].[Na+:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t4\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>CCO[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_H-C [H:20][CH:21](C)OC(=O)C.[CH2-:10]c1ccccn1.[Na+]>>[H:20][CH2:10]c1ccccn1.C[CH-:21]OC(=O)C.[Na+] 10=20;20,21=21
369

---

[H:26][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:25])[C-:5]([H:23])[H:24])[H:28])[H:27].[H:20][C:7]([H:21])([H:22])[C:1](=[O:2])[O:6][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17].[Na+:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t5\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>CCO[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:11][c:10]1ccccn1.[Na+]>>[CH2:11].CCO[C:20](C)([c:10]1ccccn1)[O-:21].[Na+] 10,11=10,20;20,21=21
369

---

[H:26][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:25])[C-:5]([H:23])[H:24])[H:28])[H:27].[H:20][C:7]([H:21])([H:22])[C:1](=[O:2])[O:6][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17].[Na+:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tpi\t10\t2; 11\tpi\t12\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>CCO[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
π_C:C > π_C:C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-]c1[cH:10][cH:11][cH:12][cH:13]n1.[Na+]>>CCO[C:20](C)([cH:10]1[cH:11][cH:12][cH+:13]nc1[CH2-])[O-:21].[Na+] 10,11=10,20;12,13=11,12;20,21=21
369

---

[H:26][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:25])[C-:5]([H:23])[H:24])[H:28])[H:27].[H:20][C:7]([H:21])([H:22])[C:1](=[O:2])[O:6][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17].[Na+:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tpi\t12\t2; 13\tsp2\tNone\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>CCO[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
n_N > π_C:C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-]c1cc[cH:10][cH:11][n:12]1.[Na+]>>CCO[C:20](C)([cH:10]1[cH]cc([n+:12][cH:11]1)[CH2-])[O-:21].[Na+] 10,11=10,20;12=11;20,21=21
369

---

[H:26][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:25])[C-:5]([H:23])[H:24])[H:28])[H:27].[H:10020][C:10007]([H:10021])([H:10022])[C:10001](=[O:10002])[O:10006][C:10004]([H:10018])([H:10019])[C:10003]([H:10015])([H:10016])[H:10017].[H:20][C:7]([H:21])([H:22])[C:1](=[O:2])[O:6][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17].[Na+:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CCOC(=O)C.CCO[C:20](=[O:21])C.[CH2-:10]c1ccccn1.[Na+]>>CCOC(=O)C.CCO[C:20](C)([CH2:10]c1ccccn1)[O-:21].[Na+] 10=20;20,21=21
n_O > π^*_C=O CCOC(=[O:10])C.CCO[C:20](=[O:21])C.[CH2-]c1ccccn1.[Na+]>>CCOC(=[O+:10][C:20](C)([O-:21])OCC)C.[CH2-]c1ccccn1.[Na+] 10=20;20,21=21
371

---

[H:25][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:24])[C:7]([H:22])([H:23])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '25\tsigma\t10\t2; 9\tsigma\t8\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(Cc1ccccn1)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])Cc1ccccn1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1ccn[c:23]([cH:22]1)C[C@](C)([O-:10])OCC>>[H:20][O:10][C@@](C)(C[c-:23]=nc=c[c:21]=[cH:22])OCC 10=20;20,21=21,22;22,23=23
372

---

[H:25][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:24])[C:7]([H:22])([H:23])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t24\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(Cc1ccccn1)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])Cc1ccccn1 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cccnc1C[C@](C)([O-:10])OCC>>[H-:21].CCO[C@@]1(Cc2[c:20](cccn2)[O:10]1)C 10=20;20,21=21
372

---

[H:25][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:24])[C:7]([H:22])([H:23])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '27\tsigma\t12\t2; 13\tpi\t8\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(Cc1ccccn1)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])Cc1ccccn1 10=20;20,21=21
n_O > σ^*_H-C > π^*_N:C [H:20][c:21]1ccc[c:23]([n:22]1)C[C@](C)([O-:10])OCC>>[H:20][O:10][C@@](C)(C[c-:23]1[cH]cc[c:21][n:22]1)OCC 10=20;20,21=21,22;22,23=23
372

---

[H:25][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:24])[C:7]([H:22])([H:23])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tpi\t9\t2; 8\tpi\t13\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(Cc1ccccn1)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])Cc1ccccn1 10=20;20,21=21
π_C:N > π_C:C > σ^*_C-O CC[O:21][C@:20](C)(C[c:12]1[cH:11][cH:10]cc[n:13]1)[O-]>>CC[O-:21].C[C@:20]1(C[c:12]2[cH:11][cH:10]1[cH]c[n+:13]2)[O-] 10,11=10,20;12,13=11,12;20,21=21
372

---

[H:25][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:24])[C:7]([H:22])([H:23])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t13\t2; 12\tpi\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(Cc1ccccn1)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])Cc1ccccn1 10=20;20,21=21
π_C:C > π_C:N > σ^*_C-O CC[O:21][C@:20](C)(C[c:10]1cc[cH:13][cH:12][n:11]1)[O-]>>CC[O-:21].C[C@:20]1(C[c:10]12cc[cH+:13][cH:12][n:11]2)[O-] 10,11=10,20;12,13=11,12;20,21=21
372

---

[H:10025][c:10010]1[c:10011]([c:10012]([n:10013][c:10008]([c:10009]1[H:10024])[C:10007]([H:10022])([H:10023])[C@:10001]([C:10006]([H:10019])([H:10020])[H:10021])([O-:10002])[O:10003][C:10005]([H:10017])([H:10018])[C:10004]([H:10014])([H:10015])[H:10016])[H:10027])[H:10026].[H:25][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:24])[C:7]([H:22])([H:23])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10005\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](C)(Cc1ccccn1)[O-].CC[O:21][C@:20](C)(Cc1ccccn1)[O-:10]>>CC[O-:21].CCO[C@](C)(Cc1ccccn1)[O-].C[C@@:20](=[O:10])Cc1ccccn1 10=20;20,21=21
σ_O-C > σ^*_C-O C[CH2:11][O:10][C@](C)(Cc1ccccn1)[O-].CC[O:21][C@:20](C)(Cc1ccccn1)[O-]>>C[CH2+:11].CC[O-:21].C[C@@](Cc1ccccn1)([O-])[O:10][C@@:20](C)(Cc2ccccn2)[O-] 10,11=10,20;20,21=21
374

---

[H:31][c:14]1[c:15]([c:16]([n:17][c:12]([c:13]1[H:30])[C-:5]([H:28])[H:29])[H:33])[H:32].[H:25][c:8]1[c:9]([c:10]([n:11][c:6]([c:7]1[H:24])[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26].[Na+:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_C > π^*_C=O C[C:20](=[O:21])Cc1ccccn1.[CH2-:10]c1ccccn1.[Na+]>>C[C:20]([CH2:10]c1ccccn1)(Cc2ccccn2)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_C-C C[C:20](=O)[CH2:21]c1ccccn1.[CH2-:10]c1ccccn1.[Na+]>>C[C:20](=O)[CH2:10]c1ccccn1.[CH2-:21]c1ccccn1.[Na+] 10=20;20,21=21
375

---

[H:31][c:14]1[c:15]([c:16]([n:17][c:12]([c:13]1[H:30])[C-:5]([H:28])[H:29])[H:33])[H:32].[H:25][c:8]1[c:9]([c:10]([n:11][c:6]([c:7]1[H:24])[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26].[Na+:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t8\t2; 7\tsigma\t24\t2')
n_C > π^*_C=O C[C:20](=[O:21])Cc1ccccn1.[CH2-:10]c1ccccn1.[Na+]>>C[C:20]([CH2:10]c1ccccn1)(Cc2ccccn2)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-H [H:20][c:21]1ccnc([c:22]1[H:23])CC(=O)C.[CH2-:10]c1ccccn1.[Na+]>>[H-:23].[H:20][CH2:10]c1ccccn1.CC(=O)Cc1[c:22][c:21]ccn1.[Na+] 10=20;20,21=21,22;22,23=23
375

---

[H:31][c:14]1[c:15]([c:16]([n:17][c:12]([c:13]1[H:30])[C-:5]([H:28])[H:29])[H:33])[H:32].[H:25][c:8]1[c:9]([c:10]([n:11][c:6]([c:7]1[H:24])[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26].[Na+:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t10\t2; 11\tpi\t6\t2')
n_C > π^*_C=O C[C:20](=[O:21])Cc1ccccn1.[CH2-:10]c1ccccn1.[Na+]>>C[C:20]([CH2:10]c1ccccn1)(Cc2ccccn2)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_H-C > π^*_N:C [H:20][c:21]1ccc[c:23]([n:22]1)CC(=O)C.[CH2-:10]c1ccccn1.[Na+]>>[H:20][CH2:10]c1ccccn1.CC(=O)C[c-:23]1[cH]cc[c:21][n:22]1.[Na+] 10=20;20,21=21,22;22,23=23
375

---

[H:31][c:14]1[c:15]([c:16]([n:17][c:12]([c:13]1[H:30])[C-:5]([H:28])[H:29])[H:33])[H:32].[H:25][c:8]1[c:9]([c:10]([n:11][c:6]([c:7]1[H:24])[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26].[Na+:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '31\tsigma\t14\t2; 15\tpi\t16\t2')
n_C > π^*_C=O C[C:20](=[O:21])Cc1ccccn1.[CH2-:10]c1ccccn1.[Na+]>>C[C:20]([CH2:10]c1ccccn1)(Cc2ccccn2)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_H-C > π^*_C:C [H:20][c:21]1[cH:22][cH:23]nc(c1)[CH2-:10].CC(=O)Cc1ccccn1.[Na+]>>[H:20][CH2:10]c1c[c:21][cH:22][cH-:23][n]1.CC(=O)Cc1ccccn1.[Na+] 10=20;20,21=21,22;22,23=23
375

---

[H:31][c:14]1[c:15]([c:16]([n:17][c:12]([c:13]1[H:30])[C-:5]([H:28])[H:29])[H:33])[H:32].[H:25][c:8]1[c:9]([c:10]([n:11][c:6]([c:7]1[H:24])[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26].[Na+:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t22\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])Cc1ccccn1.[CH2-:10]c1ccccn1.[Na+]>>C[C:20]([CH2:10]c1ccccn1)(Cc2ccccn2)[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](c1ccccn1)[C:20](=[O:21])C.[CH2-]c1ccccn1.[Na+]>>[H+:11].C[C:20](=[CH:10]c1ccccn1)[O-:21].[CH2-]c1ccccn1.[Na+] 10,11=10,20;20,21=21
375

---

[H:31][c:14]1[c:15]([c:16]([n:17][c:12]([c:13]1[H:30])[C-:5]([H:28])[H:29])[H:33])[H:32].[H:25][c:8]1[c:9]([c:10]([n:11][c:6]([c:7]1[H:24])[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26].[Na+:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t24\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])Cc1ccccn1.[CH2-:10]c1ccccn1.[Na+]>>C[C:20]([CH2:10]c1ccccn1)(Cc2ccccn2)[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][c:10]1cccnc1C[C:20](=[O:21])C.[CH2-]c1ccccn1.[Na+]>>[H+:11].C[C:20]1(Cc2[c:10]1cccn2)[O-:21].[CH2-]c1ccccn1.[Na+] 10,11=10,20;20,21=21
375

---

[H:31][c:14]1[c:15]([c:16]([n:17][c:12]([c:13]1[H:30])[C-:5]([H:28])[H:29])[H:33])[H:32].[H:25][c:8]1[c:9]([c:10]([n:11][c:6]([c:7]1[H:24])[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26].[Na+:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tpi\t11\t2; 10\tpi\t9\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])Cc1ccccn1.[CH2-:10]c1ccccn1.[Na+]>>C[C:20]([CH2:10]c1ccccn1)(Cc2ccccn2)[O-:21].[Na+] 10=20;20,21=21
π_C:C > π_C:N > π^*_C=O C[C:20](=[O:21])C[c:10]1cc[cH:13][cH:12][n:11]1.[CH2-]c1ccccn1.[Na+]>>C[C:20]1(C[c:10]12cc[cH+:13][cH:12][n:11]2)[O-:21].[CH2-]c1ccccn1.[Na+] 10,11=10,20;12,13=11,12;20,21=21
375

---

[H:31][c:14]1[c:15]([c:16]([n:17][c:12]([c:13]1[H:30])[C-:5]([H:28])[H:29])[H:33])[H:32].[H:25][c:8]1[c:9]([c:10]([n:11][c:6]([c:7]1[H:24])[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26].[Na+:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('16\tpi\t15\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])Cc1ccccn1.[CH2-:10]c1ccccn1.[Na+]>>C[C:20]([CH2:10]c1ccccn1)(Cc2ccccn2)[O-:21].[Na+] 10=20;20,21=21
π_C:C > π^*_C=O C[C:20](=[O:21])Cc1ccccn1.[CH2-]c1cc[cH:11][cH:10]n1.[Na+]>>C[C:20](Cc1ccccn1)([cH:10]2[cH+:11]ccc(n2)[CH2-])[O-:21].[Na+] 10,11=10,20;20,21=21
375

---

[H:31][c:14]1[c:15]([c:16]([n:17][c:12]([c:13]1[H:30])[C-:5]([H:28])[H:29])[H:33])[H:32].[H:25][c:8]1[c:9]([c:10]([n:11][c:6]([c:7]1[H:24])[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26].[Na+:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tpi\t17\t2; 16\tsigma\t33\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])Cc1ccccn1.[CH2-:10]c1ccccn1.[Na+]>>C[C:20]([CH2:10]c1ccccn1)(Cc2ccccn2)[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π_C:N > π^*_C=O [H:13][c:12]1ccc[c:10]([n:11]1)[CH2-].C[C:20](=[O:21])Cc1ccccn1.[Na+]>>[H+:13].C[C:20](Cc1ccccn1)([c:10]2([cH]cc[c:12][n:11]2)[CH2-])[O-:21].[Na+] 10,11=10,20;12,13=11,12;20,21=21
375

---

[H:31][c:14]1[c:15]([c:16]([n:17][c:12]([c:13]1[H:30])[C-:5]([H:28])[H:29])[H:33])[H:32].[H:25][c:8]1[c:9]([c:10]([n:11][c:6]([c:7]1[H:24])[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26].[Na+:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('15\tpi\t16\t2; 17\tpi\t12\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])Cc1ccccn1.[CH2-:10]c1ccccn1.[Na+]>>C[C:20]([CH2:10]c1ccccn1)(Cc2ccccn2)[O-:21].[Na+] 10=20;20,21=21
π_N:C > π_C:C > π^*_C=O C[C:20](=[O:21])Cc1ccccn1.[CH2-][c:13]1cc[cH:10][cH:11][n:12]1.[Na+]>>C[C:20](Cc1ccccn1)([cH:10]2cc[c+:13]([n:12][cH:11]2)[CH2-])[O-:21].[Na+] 10,11=10,20;12,13=11,12;20,21=21
375

---

[H:31][c:14]1[c:15]([c:16]([n:17][c:12]([c:13]1[H:30])[C-:5]([H:28])[H:29])[H:33])[H:32].[H:25][c:8]1[c:9]([c:10]([n:11][c:6]([c:7]1[H:24])[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26].[Na+:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('28\tsigma\t5\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])Cc1ccccn1.[CH2-:10]c1ccccn1.[Na+]>>C[C:20]([CH2:10]c1ccccn1)(Cc2ccccn2)[O-:21].[Na+] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH-:11]c1ccccn1.C[C:20](=[O:21])Cc1ccccn1.[Na+]>>[H:10][C:20](C)(Cc1ccccn1)[O-:21].[CH:11]c1ccccn1.[Na+] 10,11=10,20;20,21=21
375

---

[H:28][c:9]1[c:10]([c:11]([n:12][c:7]([c:8]1[H:27])[C:6]([H:25])([H:26])[C:4]([C:3]([H:22])([H:23])[H:24])([C:13]([H:31])([H:32])[c:14]2[c:15]([c:16]([c:17]([c:18]([n:19]2)[H:36])[H:35])[H:34])[H:33])[O-:2])[H:30])[H:29].[H:1][O+:5]([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(Cc1ccccn1)(Cc2ccccn2)[O-:10]>>[H:20][O:10]C(C)(Cc1ccccn1)Cc2ccccn2.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C:21](Cc1ccccn1)(Cc2ccccn2)[O-:10].[OH3+]>>[CH3:20][O:10][C-:21](Cc1ccccn1)Cc2ccccn2.[OH3+] 10=20;20,21=21
378

---

[H:28][c:9]1[c:10]([c:11]([n:12][c:7]([c:8]1[H:27])[C:6]([H:25])([H:26])[C:4]([C:3]([H:22])([H:23])[H:24])([C:13]([H:31])([H:32])[c:14]2[c:15]([c:16]([c:17]([c:18]([n:19]2)[H:36])[H:35])[H:34])[H:33])[O-:2])[H:30])[H:29].[H:1][O+:5]([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(Cc1ccccn1)(Cc2ccccn2)[O-:10]>>[H:20][O:10]C(C)(Cc1ccccn1)Cc2ccccn2.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C CC([CH2:20][c:21]1ccccn1)(Cc2ccccn2)[O-:10].[OH3+]>>CC1([CH2:20][O:10]1)Cc2ccccn2.c1ccn[c-:21]c1.[OH3+] 10=20;20,21=21
378

---

[H:28][c:9]1[c:10]([c:11]([n:12][c:7]([c:8]1[H:27])[C:6]([H:25])([H:26])[C:4]([C:3]([H:22])([H:23])[H:24])([C:13]([H:31])([H:32])[c:14]2[c:15]([c:16]([c:17]([c:18]([n:19]2)[H:36])[H:35])[H:34])[H:33])[O-:2])[H:30])[H:29].[H:1][O+:5]([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '12\tpi\t7\t2; 8\tsigma\t27\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(Cc1ccccn1)(Cc2ccccn2)[O-:10]>>[H:20][O:10]C(C)(Cc1ccccn1)Cc2ccccn2.[OH2:21] 10=20;20,21=21
n_O > π^*_N:C > σ^*_C-H [H:23][c:22]1ccc[n:20][c:21]1CC(C)(Cc2ccccn2)[O-:10].[OH3+]>>[H-:23].CC1(C[c:21]2[c:22]ccc[n:20]2[O:10]1)Cc3ccccn3.[OH3+] 10=20;20,21=21,22;22,23=23
378

---

[H:28][c:9]1[c:10]([c:11]([n:12][c:7]([c:8]1[H:27])[C:6]([H:25])([H:26])[C:4]([C:3]([H:22])([H:23])[H:24])([C:13]([H:31])([H:32])[c:14]2[c:15]([c:16]([c:17]([c:18]([n:19]2)[H:36])[H:35])[H:34])[H:33])[O-:2])[H:30])[H:29].[H:1][O+:5]([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '30\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(Cc1ccccn1)(Cc2ccccn2)[O-:10]>>[H:20][O:10]C(C)(Cc1ccccn1)Cc2ccccn2.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(n1)CC(C)(Cc2ccccn2)[O-:10].[OH3+]>>[H:20][O:10]C(C)(Cc1ccccn1)Cc(=n[c:21]=[cH:22])c=[cH-:23].[OH3+] 10=20;20,21=21,22;22,23=23
378

---

[H:28][c:9]1[c:10]([c:11]([n:12][c:7]([c:8]1[H:27])[C:6]([H:25])([H:26])[C:4]([C:3]([H:22])([H:23])[H:24])([C:13]([H:31])([H:32])[c:14]2[c:15]([c:16]([c:17]([c:18]([n:19]2)[H:36])[H:35])[H:34])[H:33])[O-:2])[H:30])[H:29].[H:1][O+:5]([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '11\tpi\t10\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(Cc1ccccn1)(Cc2ccccn2)[O-:10]>>[H:20][O:10]C(C)(Cc1ccccn1)Cc2ccccn2.[OH2:21] 10=20;20,21=21
n_O > π^*_C:C CC(Cc1cc[cH:21][cH:20]n1)(Cc2ccccn2)[O-:10].[OH3+]>>CC1(Cc2cc[cH-:21][cH:20](n2)[O:10]1)Cc3ccccn3.[OH3+] 10=20;20,21=21
378

---

[H:28][c:9]1[c:10]([c:11]([n:12][c:7]([c:8]1[H:27])[C:6]([H:25])([H:26])[C:4]([C:3]([H:22])([H:23])[H:24])([C:13]([H:31])([H:32])[c:14]2[c:15]([c:16]([c:17]([c:18]([n:19]2)[H:36])[H:35])[H:34])[H:33])[O-:2])[H:30])[H:29].[H:1][O+:5]([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10\tpi\t11\t2; 12\tpi\t7\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(Cc1ccccn1)(Cc2ccccn2)[O-:10]>>[H:20][O:10]C(C)(Cc1ccccn1)Cc2ccccn2.[OH2:21] 10=20;20,21=21
π_N:C > π_C:C > σ^*_H-O [H:20][OH2+:21].CC(C[c:13]1cc[cH:10][cH:11][n:12]1)(Cc2ccccn2)[O-]>>[H:20][cH:10]1cc[c+:13]([n:12][cH:11]1)CC(C)(Cc2ccccn2)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
378

---

[H:28][c:9]1[c:10]([c:11]([n:12][c:7]([c:8]1[H:27])[C:6]([H:25])([H:26])[C:4]([C:3]([H:22])([H:23])[H:24])([C:13]([H:31])([H:32])[c:14]2[c:15]([c:16]([c:17]([c:18]([n:19]2)[H:36])[H:35])[H:34])[H:33])[O-:2])[H:30])[H:29].[H:10001][O+:10005]([H:10020])[H:10021].[H:1][O+:5]([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsigma\t10001\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(Cc1ccccn1)(Cc2ccccn2)[O-:10].[OH3+]>>[H:20][O:10]C(C)(Cc1ccccn1)Cc2ccccn2.[OH3+].[OH2:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH2+:10].[H:20][OH2+:21].CC(Cc1ccccn1)(Cc2ccccn2)[O-]>>[H+:11].[H:20][OH2+:10].CC(Cc1ccccn1)(Cc2ccccn2)[O-].[OH2:21] 10,11=10,20;20,21=21
380

---

[H:25][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:24])[C:7]([H:22])([H:23])[C@@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tpi\t8\t2; 7\tsigma\t22\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)(Cc1ccccn1)[O-:10]>>CC[O-:21].C[C@:20](=[O:10])Cc1ccccn1 10=20;20,21=21
n_O > π^*_N:C > σ^*_C-H [H:23][CH:22]([c:21]1cccc[n:20]1)[C@@](C)([O-:10])OCC>>[H-:23].CCO[C@]1([CH:22]=[c:21]2cccc[n:20]2[O:10]1)C 10=20;20,21=21,22;22,23=23
381

---

[H:25][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:24])[C:7]([H:22])([H:23])[C@@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '27\tsigma\t12\t2; 11\tsigma\t10\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)(Cc1ccccn1)[O-:10]>>CC[O-:21].C[C@:20](=[O:10])Cc1ccccn1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(n1)C[C@@](C)([O-:10])OCC>>[H:20][O:10][C@](C)(Cc(=n[c:21]=[cH:22])c=[cH-:23])OCC 10=20;20,21=21,22;22,23=23
381

---

[H:25][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:24])[C:7]([H:22])([H:23])[C@@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)(Cc1ccccn1)[O-:10]>>CC[O-:21].C[C@:20](=[O:10])Cc1ccccn1 10=20;20,21=21
σ_C-C > σ^*_C-O CC[O:21][C@@:20](C)([CH2:11][c:10]1ccccn1)[O-]>>CC[O-:21].C[C@:20]([CH2+:11])([c:10]1ccccn1)[O-] 10,11=10,20;20,21=21
381

---

[H:25][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:24])[C:7]([H:22])([H:23])[C@@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tpi\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)(Cc1ccccn1)[O-:10]>>CC[O-:21].C[C@:20](=[O:10])Cc1ccccn1 10=20;20,21=21
π_C:C > σ^*_C-O CC[O:21][C@@:20](C)(Cc1[cH:11][cH:10]ccn1)[O-]>>CC[O-:21].C[C@@:20]1(Cc2[cH+:11][cH:10]1ccn2)[O-] 10,11=10,20;20,21=21
381

---

[H:25][c:10]1[c:11]([c:12]([n:13][c:8]([c:9]1[H:24])[C:7]([H:22])([H:23])[C@@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t13\t2; 12\tpi\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)(Cc1ccccn1)[O-:10]>>CC[O-:21].C[C@:20](=[O:10])Cc1ccccn1 10=20;20,21=21
π_C:C > π_C:N > σ^*_C-O CC[O:21][C@@:20](C)(C[c:10]1cc[cH:13][cH:12][n:11]1)[O-]>>CC[O-:21].C[C@@:20]1(C[c:10]12cc[cH+:13][cH:12][n:11]2)[O-] 10,11=10,20;12,13=11,12;20,21=21
381

---

[H:25][c:9]1[c:10]([n:11][c:12]([c:13]([c:8]1[C-:5]([H:23])[H:24])[H:28])[H:27])[H:26].[H:20][C:7]([H:21])([H:22])[C:1](=[O:2])[O:6][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17].[Na+:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tpi\t9\t2; 8\tsigma\t5\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:10]c1ccncc1.[Na+]>>CCO[C:20](C)([CH2:10]c1ccncc1)[O-:21].[Na+] 10=20;20,21=21
σ_C-C > π_C-C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:13][c:12]1[cH:11][cH:10]ncc1.[Na+]>>[CH2:13].[cH:11]=[c:12]c=cn=[cH:10][C:20](C)([O-:21])OCC.[Na+] 10,11=10,20;12,13=11,12;20,21=21
384

---

[H:24][c:9]1[c:10]([n:11][c:12]([c:13]([c:8]1[C:7]([H:22])([H:23])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27])[H:26])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(Cc1ccncc1)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])Cc1ccncc1 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21]O[C@](C)(Cc1ccncc1)[O-:10]>>C[C@@](Cc1ccncc1)([O:10][CH3:20])O[CH2-:21] 10=20;20,21=21
387

---

[H:24][c:9]1[c:10]([n:11][c:12]([c:13]([c:8]1[C:7]([H:22])([H:23])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27])[H:26])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t1\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(Cc1ccncc1)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])Cc1ccncc1 10=20;20,21=21
n_O > σ^*_C-C CCO[C@:21](C)([CH2:20]c1ccncc1)[O-:10]>>CCO[C@-:21](C)[O:10][CH2:20]c1ccncc1 10=20;20,21=21
387

---

[H:24][c:9]1[c:10]([n:11][c:12]([c:13]([c:8]1[C:7]([H:22])([H:23])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27])[H:26])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tpi\t12\t2; 13\tpi\t8\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(Cc1ccncc1)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])Cc1ccncc1 10=20;20,21=21
n_O > π^*_N-C > π^*_C-C CCO[C@](C)(C[c:23]1cc[n:20][cH:21][cH:22]1)[O-:10]>>[cH:21]=[cH:22].CCO[C@@]1(C[c-:23]cc[n:20][O:10]1)C 10=20;20,21=21,22;22,23=23
387

---

[H:24][c:9]1[c:10]([n:11][c:12]([c:13]([c:8]1[C:7]([H:22])([H:23])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27])[H:26])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(Cc1ccncc1)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])Cc1ccncc1 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][CH2:11][O:21][C@:20](C)(Cc1ccncc1)[O-]>>C[C@:20]([CH3:10])(Cc1ccncc1)[O-].[CH2+:11][O-:21] 10,11=10,20;20,21=21
387

---

[H:24][c:9]1[c:10]([n:11][c:12]([c:13]([c:8]1[C:7]([H:22])([H:23])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27])[H:26])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(Cc1ccncc1)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])Cc1ccncc1 10=20;20,21=21
σ_N:C > σ^*_C-O CC[O:21][C@:20](C)(Cc1c[cH:11][n:10]cc1)[O-]>>CC[O-:21].C[C@:20]1(Cc2cc[n:10]1[cH+:11]c2)[O-] 10,11=10,20;20,21=21
387

---

[H:30][c:13]1[c:14]([n:15][c:16]([c:17]([c:12]1[C-:5]([H:28])[H:29])[H:33])[H:32])[H:31].[H:24][c:7]1[c:8]([n:9][c:10]([c:11]([c:6]1[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26])[H:25].[Na+:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tsigma\t4\t2')
n_C > π^*_C=O C[C:20](=[O:21])Cc1ccncc1.[CH2-:10]c1ccncc1.[Na+]>>C[C:20]([CH2:10]c1ccncc1)(Cc2ccncc2)[O-:21].[Na+] 10=20;20,21=21
n_C > π^*_C-C > σ^*_C-C CC(=O)[CH2:23][c:22]1[cH:21][cH:20]ncc1.[CH2-:10]c1ccncc1.[Na+]>>[cH:21]=[c:22]c=cn=[cH:20][CH2:10]c1ccncc1.CC(=O)[CH2-:23].[Na+] 10=20;20,21=21,22;22,23=23
390

---

[H:30][c:13]1[c:14]([n:15][c:16]([c:17]([c:12]1[C-:5]([H:28])[H:29])[H:33])[H:32])[H:31].[H:24][c:7]1[c:8]([n:9][c:10]([c:11]([c:6]1[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26])[H:25].[Na+:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t6\t2')
n_C > π^*_C=O C[C:20](=[O:21])Cc1ccncc1.[CH2-:10]c1ccncc1.[Na+]>>C[C:20]([CH2:10]c1ccncc1)(Cc2ccncc2)[O-:21].[Na+] 10=20;20,21=21
n_C > π^*_C-C CC(=O)C[c:21]1ccnc[cH:20]1.[CH2-:10]c1ccncc1.[Na+]>>CC(=O)C[c-:21]=cc=nc=[cH:20][CH2:10]c1ccncc1.[Na+] 10=20;20,21=21
390

---

[H:30][c:13]1[c:14]([n:15][c:16]([c:17]([c:12]1[C-:5]([H:28])[H:29])[H:33])[H:32])[H:31].[H:24][c:7]1[c:8]([n:9][c:10]([c:11]([c:6]1[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26])[H:25].[Na+:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t14\t2')
n_C > π^*_C=O C[C:20](=[O:21])Cc1ccncc1.[CH2-:10]c1ccncc1.[Na+]>>C[C:20]([CH2:10]c1ccncc1)(Cc2ccncc2)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_N:C CC(=O)Cc1ccncc1.[CH2-:10]c1c[cH:21][n:20]cc1.[Na+]>>CC(=O)Cc1ccncc1.[cH-:21]1cc2cc[n:20]1[CH2:10]2.[Na+] 10=20;20,21=21
390

---

[H:30][c:13]1[c:14]([n:15][c:16]([c:17]([c:12]1[C-:5]([H:28])[H:29])[H:33])[H:32])[H:31].[H:24][c:7]1[c:8]([n:9][c:10]([c:11]([c:6]1[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26])[H:25].[Na+:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tpi\t16\t2')
n_C > π^*_C=O C[C:20](=[O:21])Cc1ccncc1.[CH2-:10]c1ccncc1.[Na+]>>C[C:20]([CH2:10]c1ccncc1)(Cc2ccncc2)[O-:21].[Na+] 10=20;20,21=21
n_C > π^*_N-C CC(=O)Cc1ccncc1.[CH2-:10]c1cc[n:20][cH:21]c1.[Na+]>>[cH-:21]=cc1cc[n:20][CH2:10]1.CC(=O)Cc1ccncc1.[Na+] 10=20;20,21=21
390

---

[H:30][c:13]1[c:14]([n:15][c:16]([c:17]([c:12]1[C-:5]([H:28])[H:29])[H:33])[H:32])[H:31].[H:24][c:7]1[c:8]([n:9][c:10]([c:11]([c:6]1[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26])[H:25].[Na+:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '31\tsigma\t14\t2; 15\tpi\t16\t2')
n_C > π^*_C=O C[C:20](=[O:21])Cc1ccncc1.[CH2-:10]c1ccncc1.[Na+]>>C[C:20]([CH2:10]c1ccncc1)(Cc2ccncc2)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_H-C > π^*_N-C [H:20][c:21]1cc(c[cH:23][n:22]1)[CH2-:10].CC(=O)Cc1ccncc1.[Na+]>>[H:20][CH2:10]c(=c[c:21]=[n:22])c=[cH-:23].CC(=O)Cc1ccncc1.[Na+] 10=20;20,21=21,22;22,23=23
390

---

[H:30][c:13]1[c:14]([n:15][c:16]([c:17]([c:12]1[C-:5]([H:28])[H:29])[H:33])[H:32])[H:31].[H:24][c:7]1[c:8]([n:9][c:10]([c:11]([c:6]1[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26])[H:25].[Na+:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('13\tsigma\t30\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])Cc1ccncc1.[CH2-:10]c1ccncc1.[Na+]>>C[C:20]([CH2:10]c1ccncc1)(Cc2ccncc2)[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][c:10]1cnccc1[CH2-].C[C:20](=[O:21])Cc1ccncc1.[Na+]>>[H+:11].C[C:20](Cc1ccncc1)([c:10]2cnccc2[CH2-])[O-:21].[Na+] 10,11=10,20;20,21=21
390

---

[H:30][c:13]1[c:14]([n:15][c:16]([c:17]([c:12]1[C-:5]([H:28])[H:29])[H:33])[H:32])[H:31].[H:24][c:7]1[c:8]([n:9][c:10]([c:11]([c:6]1[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26])[H:25].[Na+:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('25\tsigma\t8\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])Cc1ccncc1.[CH2-:10]c1ccncc1.[Na+]>>C[C:20]([CH2:10]c1ccncc1)(Cc2ccncc2)[O-:21].[Na+] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1cc(ccn1)C[C:20](=[O:21])C.[CH2-]c1ccncc1.[Na+]>>[H:10][C:20](C)(Cc1ccn[c+:11]c1)[O-:21].[CH2-]c1ccncc1.[Na+] 10,11=10,20;20,21=21
390

---

[H:30][c:13]1[c:14]([n:15][c:16]([c:17]([c:12]1[C-:5]([H:28])[H:29])[H:33])[H:32])[H:31].[H:10024][c:10007]1[c:10008]([n:10009][c:10010]([c:10011]([c:10006]1[C:10004]([H:10022])([H:10023])[C:10001](=[O:10002])[C:10003]([H:10019])([H:10020])[H:10021])[H:10027])[H:10026])[H:10025].[H:24][c:7]1[c:8]([n:9][c:10]([c:11]([c:6]1[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26])[H:25].[Na+:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tpi\t10002\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC(=O)Cc1ccncc1.C[C:20](=[O:21])Cc1ccncc1.[CH2-:10]c1ccncc1.[Na+]>>CC(=O)Cc1ccncc1.C[C:20]([CH2:10]c1ccncc1)(Cc2ccncc2)[O-:21].[Na+] 10=20;20,21=21
π_C=O > π^*_C=O C[C:10](=[O:11])Cc1ccncc1.C[C:20](=[O:21])Cc1ccncc1.[CH2-]c1ccncc1.[Na+]>>C[C:20](Cc1ccncc1)([C:10](C)(Cc2ccncc2)[O+:11])[O-:21].[CH2-]c1ccncc1.[Na+] 10,11=10,20;20,21=21
392

---

[H:36][c:19]1[c:18]([n:17][c:16]([c:15]([c:14]1[C:13]([H:31])([H:32])[C:4]([C:3]([H:22])([H:23])[H:24])([C:6]([H:25])([H:26])[c:7]2[c:8]([c:9]([n:10][c:11]([c:12]2[H:30])[H:29])[H:28])[H:27])[O-:2])[H:33])[H:34])[H:35].[H:1][O+:5]([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '30\tsigma\t12\t2; 7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(Cc1ccncc1)(Cc2ccncc2)[O-:10]>>[H:20][O:10]C(C)(Cc1ccncc1)Cc2ccncc2.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cncc[c:22]1[CH2:23]C(C)(Cc2ccncc2)[O-:10].[OH3+]>>[H:20][O:10]C(C)([CH2-:23])Cc1ccncc1.c1cnc[c:21][c:22]1.[OH3+] 10=20;20,21=21,22;22,23=23
393

---

[H:36][c:19]1[c:18]([n:17][c:16]([c:15]([c:14]1[C:13]([H:31])([H:32])[C:4]([C:3]([H:22])([H:23])[H:24])([C:6]([H:25])([H:26])[c:7]2[c:8]([c:9]([n:10][c:11]([c:12]2[H:30])[H:29])[H:28])[H:27])[O-:2])[H:33])[H:34])[H:35].[H:1][O+:5]([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '30\tsigma\t12\t2; 7\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(Cc1ccncc1)(Cc2ccncc2)[O-:10]>>[H:20][O:10]C(C)(Cc1ccncc1)Cc2ccncc2.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cnc[cH:23][c:22]1CC(C)(Cc2ccncc2)[O-:10].[OH3+]>>[H:20][O:10]C(C)(C[c:22]=[c:21]c=nc=[cH-:23])Cc1ccncc1.[OH3+] 10=20;20,21=21,22;22,23=23
393

---

[H:36][c:19]1[c:18]([n:17][c:16]([c:15]([c:14]1[C:13]([H:31])([H:32])[C:4]([C:3]([H:22])([H:23])[H:24])([C:6]([H:25])([H:26])[c:7]2[c:8]([c:9]([n:10][c:11]([c:12]2[H:30])[H:29])[H:28])[H:27])[O-:2])[H:33])[H:34])[H:35].[H:1][O+:5]([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(Cc1ccncc1)(Cc2ccncc2)[O-:10]>>[H:20][O:10]C(C)(Cc1ccncc1)Cc2ccncc2.[OH2:21] 10=20;20,21=21
n_O > π^*_C:C CC(Cc1ccncc1)(Cc2[cH:21][cH:20]ncc2)[O-:10].[OH3+]>>CC1(Cc2[cH-:21][cH:20](ncc2)[O:10]1)Cc3ccncc3.[OH3+] 10=20;20,21=21
393

---

[H:33][c:15]1[c:16]([n:17][c:18]([c:19]([c:14]1[C:13]([H:31])([H:32])[C:4]([C:3]([H:22])([H:23])[H:24])([C:6]([H:25])([H:26])[c:7]2[c:12]([c:11]([n:10][c:9]([c:8]2[H:27])[H:28])[H:29])[H:30])[O-:2])[H:36])[H:35])[H:34].[H:10001][O+:10005]([H:10020])[H:10021].[H:1][O+:5]([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(Cc1ccncc1)(Cc2ccncc2)[O-:10].[OH3+]>>[H:20][O:10]C(C)(Cc1ccncc1)Cc2ccncc2.[OH3+].[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].CC(Cc1ccncc1)(Cc2ccncc2)[O-].[OH3+:10]>>[H:20][OH3+2:10].CC(Cc1ccncc1)(Cc2ccncc2)[O-].[OH2:21] 10=20;20,21=21
395

---

[H:24][c:9]1[c:10]([n:11][c:12]([c:13]([c:8]1[C:7]([H:22])([H:23])[C@@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27])[H:26])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)(Cc1ccncc1)[O-:10]>>CC[O-:21].C[C@:20](=[O:10])Cc1ccncc1 10=20;20,21=21
σ_C-C > σ^*_C-O CC[O:21][C@@:20](C)([CH2:10][c:11]1ccncc1)[O-]>>CC[O-:21].C[C@@:20](=[CH2:10])[O-].c1cncc[c+:11]1 10,11=10,20;20,21=21
396

---

[H:10024][c:10009]1[c:10010]([n:10011][c:10012]([c:10013]([c:10008]1[C:10007]([H:10022])([H:10023])[C@@:10001]([C:10006]([H:10019])([H:10020])[H:10021])([O-:10002])[O:10003][C:10005]([H:10017])([H:10018])[C:10004]([H:10014])([H:10015])[H:10016])[H:10027])[H:10026])[H:10025].[H:24][c:9]1[c:10]([n:11][c:12]([c:13]([c:8]1[C:7]([H:22])([H:23])[C@@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27])[H:26])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10007\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](C)(Cc1ccncc1)[O-].CC[O:21][C@@:20](C)(Cc1ccncc1)[O-:10]>>CC[O-:21].CCO[C@@](C)(Cc1ccncc1)[O-].C[C@:20](=[O:10])Cc1ccncc1 10=20;20,21=21
σ_C-C > σ^*_C-O CCO[C@@:10](C)([CH2:11]c1ccncc1)[O-].CC[O:21][C@@:20](C)(Cc1ccncc1)[O-]>>CC[O-:21].CCO[C@:10](C)([C@:20](C)(Cc1ccncc1)[O-])[O-].[CH2+:11]c1ccncc1 10,11=10,20;20,21=21
398

---

[H:30][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:31])[H:32])[N+:6]#[N:5])[H:33])[H:34].[H:27][C:4]1=[C:3]([C:2](=[C:1]([C:11](=[C:10]1[H:28])[H:29])[N:8]([C:7]([H:19])([H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[H:25])[H:26].[Cl-:18]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('4\tpi\t3\t2; 2\tpi\t1\t2', '22\tsigma\t9\t2; 8\tsigma\t7\t2')
π_C=C > π_C=C > π^*_N#N CN(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CN(C)[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π_C=C > σ^*_H-C > σ^*_N-C [H:20][CH2:21][N:22]([CH3:23])[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][CH:10]1[CH:11]=[CH:12][C+:13](C=C1)[N:22]=[CH2:21].[CH3-:23].c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
399

---

[H:30][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:31])[H:32])[N+:6]#[N:5])[H:33])[H:34].[H:27][C:4]1=[C:3]([C:2](=[C:1]([C:11](=[C:10]1[H:28])[H:29])[N:8]([C:7]([H:19])([H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[H:25])[H:26].[Cl-:18]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('4\tpi\t3\t2; 2\tpi\t1\t2', '12\tpi\t17\t2')
π_C=C > π_C=C > π^*_N#N CN(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CN(C)[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π_C=C > π^*_C-C CN(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.[cH:20]1[cH:21]cc(cc1)[N+]#N.[Cl-]>>[cH-:21]=cc(=cc=[cH:20][CH:10]1[CH:11]=[CH:12][C+:13](C=C1)N(C)C)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
399

---

[H:30][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:31])[H:32])[N+:6]#[N:5])[H:33])[H:34].[H:27][C:4]1=[C:3]([C:2](=[C:1]([C:11](=[C:10]1[H:28])[H:29])[N:8]([C:7]([H:19])([H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[H:25])[H:26].[Cl-:18]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('4\tpi\t3\t2; 2\tpi\t1\t2', '34\tsigma\t17\t2; 12\tsigma\t30\t2')
π_C=C > π_C=C > π^*_N#N CN(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CN(C)[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π_C=C > σ^*_H-C > σ^*_C-H [H:23][c:22]1ccc(c[c:21]1[H:20])[N+]#N.CN(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.[Cl-]>>[H-:23].[H:20][CH:10]1[CH:11]=[CH:12][C+:13](C=C1)N(C)C.c1cc(c[c:21][c:22]1)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
399

---

[H:30][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:31])[H:32])[N+:6]#[N:5])[H:33])[H:34].[H:27][C:4]1=[C:3]([C:2](=[C:1]([C:11](=[C:10]1[H:28])[H:29])[N:8]([C:7]([H:19])([H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[H:25])[H:26].[Cl-:18]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('4\tpi\t3\t2; 2\tpi\t1\t2', '14\tpi\t13\t2; 12\tsigma\t30\t2')
π_C=C > π_C=C > π^*_N#N CN(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CN(C)[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π_C=C > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc([cH:20][cH:21]1)[N+]#N.CN(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.[Cl-]>>[H-:23].[cH:21]=[c:22]c=cc(=[cH:20][CH:10]1[CH:11]=[CH:12][C+:13](C=C1)N(C)C)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
399

---

[H:30][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:31])[H:32])[N+:6]#[N:5])[H:33])[H:34].[H:27][C:4]1=[C:3]([C:2](=[C:1]([C:11](=[C:10]1[H:28])[H:29])[N:8]([C:7]([H:19])([H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[H:25])[H:26].[Cl-:18]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('4\tpi\t3\t2; 2\tpi\t1\t2', '16\tpi\t15\t2; 6\tpi\t5\t2')
π_C=C > π_C=C > π^*_N#N CN(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CN(C)[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π_C=C > π^*_C-C > π^*_N#N CN(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1c[cH:20][c:21](cc1)[N+:22]#[N:23].[Cl-]>>CN(C)[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[cH:20]=cc=cc=[c:21]=[N+:22]=[N-:23].[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
399

---

[H:30][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:31])[H:32])[N+:6]#[N:5])[H:33])[H:34].[H:27][C:4]1=[C:3]([C:2](=[C:1]([C:11](=[C:10]1[H:28])[H:29])[N:8]([C:7]([H:19])([H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[H:25])[H:26].[Cl-:18]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('4\tpi\t3\t2; 2\tpi\t1\t2', '31\tsigma\t13\t2')
π_C=C > π_C=C > π^*_N#N CN(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CN(C)[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π_C=C > σ^*_H-C [H:20][c:21]1cccc(c1)[N+]#N.CN(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.[Cl-]>>[H:20][CH:10]1[CH:11]=[CH:12][C+:13](C=C1)N(C)C.c1c[c-:21]cc(c1)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
399

---

[H:30][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:31])[H:32])[N+:6]#[N:5])[H:33])[H:34].[H:27][C:4]1=[C:3]([C:2](=[C:1]([C:11](=[C:10]1[H:28])[H:29])[N:8]([C:7]([H:19])([H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[H:25])[H:26].[Cl-:18]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('4\tpi\t3\t2; 2\tpi\t1\t2', '32\tsigma\t14\t2')
π_C=C > π_C=C > π^*_N#N CN(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CN(C)[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π_C=C > σ^*_H-C [H:20][c:21]1ccccc1[N+]#N.CN(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.[Cl-]>>[H:20][CH:10]1[CH:11]=[CH:12][C+:13](C=C1)N(C)C.c1ccc([c-:21]c1)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
399

---

[H:30][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:31])[H:32])[N+:6]#[N:5])[H:33])[H:34].[H:27][C:4]1=[C:3]([C:2](=[C:1]([C:11](=[C:10]1[H:28])[H:29])[N:8]([C:7]([H:19])([H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[H:25])[H:26].[Cl-:18]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('1\tsigma\t8\t2', '5\tpi\t6\t2')
π_C=C > π_C=C > π^*_N#N CN(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CN(C)[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
σ_C-N > π^*_N#N C[N:11](C)[C:10]1=CC=CC=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>C[N+:11]C.c1ccc(cc1)[N:21]=[N:20][C:10]2=CC=CC=C2.[Cl-] 10,11=10,20;20,21=21
399

---

[H:30][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:31])[H:32])[N+:6]#[N:5])[H:33])[H:34].[H:27][C:4]1=[C:3]([C:2](=[C:1]([C:11](=[C:10]1[H:28])[H:29])[N:8]([C:7]([H:19])([H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[H:25])[H:26].[Cl-:18]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('29\tsigma\t11\t2', '5\tpi\t6\t2')
π_C=C > π_C=C > π^*_N#N CN(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CN(C)[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
σ_H-C > π^*_N#N [H:10][C:11]1=CC=CC=C1N(C)C.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>[H:10][N:20]=[N:21]c1ccccc1.CN(C)C1=CC=CC=[C+:11]1.[Cl-] 10,11=10,20;20,21=21
399

---

[H:40][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:39])[H:38])/[N:13]=[N:12]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:28])[H:29])[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:30])[H:31])[H:3])[H:42])[H:41].[H:43][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:44])[H:45])[N+:26]#[N:27])[H:46])[H:47].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CN(C)[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > σ^*_C-H [H:21][C:20]1(C=C[C+](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H-:21].CN(C)[C+]1C=C[C:20](C=C1)(/N=N/c2ccccc2)[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21
402

---

[H:40][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:39])[H:38])/[N:13]=[N:12]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:28])[H:29])[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:30])[H:31])[H:3])[H:42])[H:41].[H:43][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:44])[H:45])[N+:26]#[N:27])[H:46])[H:47].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '28\tsigma\t4\t2; 6\tsigma\t5\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CN(C)[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > σ^*_H-C > σ^*_C-C [H:20][C:21]1=C[C+](C=[CH:23][CH:22]1/N=N/c2ccccc2)N(C)C.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CN(C)[C+](C=[CH-:23])C=[C:21]=[CH:22]/N=N/c1ccccc1.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
402

---

[H:40][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:39])[H:38])/[N:13]=[N:12]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:28])[H:29])[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:30])[H:31])[H:3])[H:42])[H:41].[H:43][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:44])[H:45])[N+:26]#[N:27])[H:46])[H:47].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '6\tsigma\t12\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CN(C)[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > σ^*_C-N CN(C)[C+]1C=C[CH:20](C=C1)/[N:21]=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>CN(C)[C+]1C=C[CH:20](C=C1)[Cl:10].c1ccc(cc1)N=[N-:21].c1ccc(cc1)[N+]#N 10=20;20,21=21
402

---

[H:40][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:39])[H:38])/[N:13]=[N:12]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:28])[H:29])[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:30])[H:31])[H:3])[H:42])[H:41].[H:43][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:44])[H:45])[N+:26]#[N:27])[H:46])[H:47].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '2\tpi\t5\t2; 6\tsigma\t12\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CN(C)[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > π^*_C=C > σ^*_C-N CN(C)[C+]1[CH:20]=[CH:21][CH:22](C=C1)/[N:23]=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>CN(C)[C+]1C=C[CH:22]=[CH:21][CH:20]1[Cl:10].c1ccc(cc1)N=[N-:23].c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
402

---

[H:40][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:39])[H:38])/[N:13]=[N:12]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:28])[H:29])[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:30])[H:31])[H:3])[H:42])[H:41].[H:43][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:44])[H:45])[N+:26]#[N:27])[H:46])[H:47].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '14\tsigma\t13\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CN(C)[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > σ^*_C-N CN(C)[C+]1C=CC(C=C1)/N=[N:21]/[c:20]2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>CN(C)[C+]1C=CC(C=C1)N=[N-:21].c1ccc(cc1)[N+]#N.c1cc[c:20](cc1)[Cl:10] 10=20;20,21=21
402

---

[H:40][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:39])[H:38])/[N:13]=[N:12]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:28])[H:29])[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:30])[H:31])[H:3])[H:42])[H:41].[H:43][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:44])[H:45])[N+:26]#[N:27])[H:46])[H:47].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '12\tpi\t13\t2; 14\tpi\t19\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CN(C)[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > π^*_N=N > π^*_C-C CN(C)[C+]1C=CC(C=C1)/[N:20]=[N:21]/[c:22]2[cH:23]cccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[cH-:23]=cc=cc=[c:22]=[N:21][N:20](C1C=C[C+](C=C1)N(C)C)[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
402

---

[H:40][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:39])[H:38])/[N:13]=[N:12]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:28])[H:29])[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:30])[H:31])[H:3])[H:42])[H:41].[H:43][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:44])[H:45])[N+:26]#[N:27])[H:46])[H:47].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '14\tpi\t19\t2; 18\tpi\t17\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CN(C)[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > π^*_C-C > π^*_C-C CN(C)[C+]1C=CC(C=C1)/N=N/[c:20]2[cH:21][cH:22][cH:23]cc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[cH-:23]=cc=[c:20](/N=N/C1C=C[C+](C=C1)N(C)C)[Cl:10].[cH:22]=[cH:21].c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
402

---

[H:40][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:39])[H:38])/[N:13]=[N:12]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:28])[H:29])[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:30])[H:31])[H:3])[H:42])[H:41].[H:43][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:44])[H:45])[N+:26]#[N:27])[H:46])[H:47].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '22\tpi\t21\t2; 20\tsigma\t43\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CN(C)[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc([cH:20][cH:21]1)[N+]#N.CN(C)[C+]1C=CC(C=C1)/N=N/c2ccccc2.[Cl-:10]>>[H-:23].[cH:21]=[c:22]c=cc(=[cH:20][Cl:10])[N+]#N.CN(C)[C+]1C=CC(C=C1)/N=N/c2ccccc2 10=20;20,21=21,22;22,23=23
402

---

[H:40][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:39])[H:38])/[N:13]=[N:12]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:28])[H:29])[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:30])[H:31])[H:3])[H:42])[H:41].[H:43][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:44])[H:45])[N+:26]#[N:27])[H:46])[H:47].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '24\tpi\t23\t2; 26\tpi\t27\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CN(C)[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > π^*_C-C > π^*_N#N CN(C)[C+]1C=CC(C=C1)/N=N/c2ccccc2.c1c[cH:20][c:21](cc1)[N+:22]#[N:23].[Cl-:10]>>CN(C)[C+]1C=CC(C=C1)/N=N/c2ccccc2.c(=cc=[c:21]=[N+:22]=[N-:23])c=[cH:20][Cl:10] 10=20;20,21=21,22;22,23=23
402

---

[H:40][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:39])[H:38])/[N:13]=[N:12]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:28])[H:29])[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:30])[H:31])[H:3])[H:42])[H:41].[H:43][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:44])[H:45])[N+:26]#[N:27])[H:46])[H:47].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('13\tsp2\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CN(C)[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_N > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N(C)C)/N=[N:10]/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20]/[N+:10](=N\[C:21]1=[CH:22][CH:23]=[C:24](C=C1)N(C)C)/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-] 10=20;20,21=21,22;22,23=23,24
402

---

[H:40][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:39])[H:38])/[N:13]=[N:12]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:28])[H:29])[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:30])[H:31])[H:3])[H:42])[H:41].[H:43][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:44])[H:45])[N+:26]#[N:27])[H:46])[H:47].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('20\tpi\t25\t2; 24\tpi\t23\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CN(C)[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
π_C-C > π_C-C > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N(C)C)/N=N/c2ccccc2.[cH:10]1[cH:11][cH:12][c:13](cc1)[N+]#N.[Cl-]>>[H:20][cH:10]=cc=[c+:13][N+]#N.[cH:11]=[cH:12].CN(C)[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23,24
402

---

[H:17][c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:18])[H:19])[N+:6]#[N:5])[H:20])[H:21].[H:26][C:4]1=[C:3]([C:2](=[C:1]([C:14](=[C:13]1[H:22])[H:23])[N:15]([H:27])[H:28])[H:24])[H:25].[Cl-:16]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('7\tsigma\t8\t2', '5\tpi\t6\t2')
π_C=C > π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)N.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH:11]=[CH:12][C+:13](C=C2)N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
σ_C:C > π^*_N#N [cH:10]1ccc(c[cH:11]1)[N+:21]#[N:20].C1=CC=C(C=C1)N.[Cl-]>>c1cc2c[cH+:11][cH:10]1[N:20]=[N:21]2.C1=CC=C(C=C1)N.[Cl-] 10,11=10,20;20,21=21
404

---

[H:17][c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:18])[H:19])[N+:6]#[N:5])[H:20])[H:21].[H:26][C:4]1=[C:3]([C:2](=[C:1]([C:14](=[C:13]1[H:22])[H:23])[N:15]([H:27])[H:28])[H:24])[H:25].[Cl-:16]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('8\tpi\t9\t2', '5\tpi\t6\t2')
π_C=C > π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)N.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH:11]=[CH:12][C+:13](C=C2)N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C-C > π^*_N#N c1ccc([cH:11][cH:10]1)[N+:21]#[N:20].C1=CC=C(C=C1)N.[Cl-]>>[cH+:11]=c1ccc[cH:10][N:20]=[N:21]1.C1=CC=C(C=C1)N.[Cl-] 10,11=10,20;20,21=21
404

---

[H:17][c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:18])[H:19])[N+:6]#[N:5])[H:20])[H:21].[H:26][C:4]1=[C:3]([C:2](=[C:1]([C:14](=[C:13]1[H:22])[H:23])[N:15]([H:27])[H:28])[H:24])[H:25].[Cl-:16]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('12\tpi\t7\t2; 8\tpi\t9\t2', '5\tpi\t6\t2')
π_C=C > π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)N.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH:11]=[CH:12][C+:13](C=C2)N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C-C > π_C-C > π^*_N#N [cH:11]1[cH:10]cc([cH:13][cH:12]1)[N+:21]#[N:20].C1=CC=C(C=C1)N.[Cl-]>>[cH:11]=[cH:12].[cH+:13]=c1c[cH:10][N:20]=[N:21]1.C1=CC=C(C=C1)N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
404

---

[H:17][c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:18])[H:19])[N+:6]#[N:5])[H:20])[H:21].[H:26][C:4]1=[C:3]([C:2](=[C:1]([C:14](=[C:13]1[H:22])[H:23])[N:15]([H:27])[H:28])[H:24])[H:25].[Cl-:16]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('12\tsigma\t11\t2', '5\tpi\t6\t2')
π_C=C > π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)N.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH:11]=[CH:12][C+:13](C=C2)N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
σ_C:C > π^*_N#N c1[cH:10][cH:11]c(cc1)[N+:21]#[N:20].C1=CC=C(C=C1)N.[Cl-]>>c1c[cH:10]2[cH+:11]c(c1)[N:21]=[N:20]2.C1=CC=C(C=C1)N.[Cl-] 10,11=10,20;20,21=21
404

---

[H:17][c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:18])[H:19])[N+:6]#[N:5])[H:20])[H:21].[H:26][C:4]1=[C:3]([C:2](=[C:1]([C:14](=[C:13]1[H:22])[H:23])[N:15]([H:27])[H:28])[H:24])[H:25].[Cl-:16]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '5\tpi\t6\t2')
π_C=C > π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)N.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH:11]=[CH:12][C+:13](C=C2)N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=C[CH:10]=[C:11](C=C1)N.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2C=CC=C[C+:11]2N.[Cl-] 10,11=10,20;20,21=21
404

---

[H:17][c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:18])[H:19])[N+:6]#[N:5])[H:20])[H:21].[H:26][C:4]1=[C:3]([C:2](=[C:1]([C:14](=[C:13]1[H:22])[H:23])[N:15]([H:27])[H:28])[H:24])[H:25].[Cl-:16]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('1\tpi\t2\t2; 3\tpi\t4\t2', '5\tpi\t6\t2')
π_C=C > π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)N.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH:11]=[CH:12][C+:13](C=C2)N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].[CH:13]1=[CH:12][CH:11]=[C:10](C=C1)N.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][C:10]2([CH:11]=[CH:12][CH+:13]C=C2)N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
404

---

[H:17][c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:18])[H:19])[N+:6]#[N:5])[H:20])[H:21].[H:26][C:4]1=[C:3]([C:2](=[C:1]([C:14](=[C:13]1[H:22])[H:23])[N:15]([H:27])[H:28])[H:24])[H:25].[Cl-:16]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('4\tpi\t3\t2', '5\tpi\t6\t2')
π_C=C > π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)N.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH:11]=[CH:12][C+:13](C=C2)N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].[CH:10]1=[CH:11]C=C(C=C1)N.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2C=CC(=C[CH+:11]2)N.[Cl-] 10,11=10,20;20,21=21
404

---

[H:17][c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:18])[H:19])[N+:6]#[N:5])[H:20])[H:21].[H:10026][C:10004]1=[C:10003]([C:10002](=[C:10001]([C:10014](=[C:10013]1[H:10022])[H:10023])[N:10015]([H:10027])[H:10028])[H:10024])[H:10025].[H:26][C:4]1=[C:3]([C:2](=[C:1]([C:14](=[C:13]1[H:22])[H:23])[N:15]([H:27])[H:28])[H:24])[H:25].[Cl-:16]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('4\tpi\t3\t2; 2\tpi\t1\t2', '10004\tsigma\t10013\t2')
π_C=C > π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CC=C(C=C1)N.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)N.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH:11]=[CH:12][C+:13](C=C2)N.C1=CC=C(C=C1)N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π_C=C > σ^*_C-C c1ccc(cc1)[N+]#N.[CH:20]1=CC=C(C=[CH:21]1)N.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)N.[Cl-]>>[CH-:21]=CC(=CC=[CH:20][CH:10]1[CH:11]=[CH:12][C+:13](C=C1)N)N.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
405

---

[H:17][c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:18])[H:19])[N+:6]#[N:5])[H:20])[H:21].[H:10026][C:10004]1=[C:10003]([C:10002](=[C:10001]([C:10014](=[C:10013]1[H:10022])[H:10023])[N:10015]([H:10027])[H:10028])[H:10024])[H:10025].[H:26][C:4]1=[C:3]([C:2](=[C:1]([C:14](=[C:13]1[H:22])[H:23])[N:15]([H:27])[H:28])[H:24])[H:25].[Cl-:16]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('4\tpi\t3\t2; 2\tpi\t1\t2', '10024\tsigma\t10002\t2; 10003\tpi\t10004\t2')
π_C=C > π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CC=C(C=C1)N.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)N.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH:11]=[CH:12][C+:13](C=C2)N.C1=CC=C(C=C1)N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π_C=C > σ^*_H-C > π^*_C=C [H:20][C:21]1=C(C=C[CH:23]=[CH:22]1)N.c1ccc(cc1)[N+]#N.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)N.[Cl-]>>[H:20][CH:10]1[CH:11]=[CH:12][C+:13](C=C1)N.c1ccc(cc1)[N+]#N.[CH-:23]1C=CC(=[C:21]=[CH:22]1)N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
405

---

[H:10017][c:10007]1[c:10012]([c:10011]([c:10010]([c:10009]([c:10008]1[H:10018])[H:10019])[N+:10006]#[N:10005])[H:10020])[H:10021].[H:17][c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:18])[H:19])[N+:6]#[N:5])[H:20])[H:21].[H:26][C:4]1=[C:3]([C:2](=[C:1]([C:14](=[C:13]1[H:22])[H:23])[N:15]([H:27])[H:28])[H:24])[H:25].[Cl-:16]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('10005\tpi\t10006\t2', '5\tpi\t6\t2')
π_C=C > π_C=C > π^*_N#N c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+:21]#[N:20].[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)N.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH:11]=[CH:12][C+:13](C=C2)N.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_N#N > π^*_N#N c1ccc(cc1)[N+:11]#[N:10].c1ccc(cc1)[N+:21]#[N:20].C1=CC=C(C=C1)N.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][N:10]=[N+2:11]c2ccccc2.C1=CC=C(C=C1)N.[Cl-] 10,11=10,20;20,21=21
406

---

[H:34][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:33])[H:32])/[N:11]=[N:9]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:26])[H:27])[N:8]([H:30])[H:31])[H:28])[H:29])[H:3])[H:36])[H:35].[H:37][c:18]1[c:23]([c:22]([c:21]([c:20]([c:19]1[H:38])[H:39])[N+:24]#[N:25])[H:40])[H:41].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '27\tsigma\t7\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)N.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > σ^*_H-C > p_C [H:20][C:21]1=CC(C=C[C+:22]1N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/C2C=C[C:22](=[C:21]=C2)N.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
407

---

[H:34][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:33])[H:32])/[N:11]=[N:9]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:26])[H:27])[N:8]([H:30])[H:31])[H:28])[H:29])[H:3])[H:36])[H:35].[H:37][c:18]1[c:23]([c:22]([c:21]([c:20]([c:19]1[H:38])[H:39])[N+:24]#[N:25])[H:40])[H:41].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '40\tsigma\t22\t2; 21\tsigma\t20\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)N.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1[N+]#N.c1ccc(cc1)/N=N/C2C=C[C+](C=C2)N.[Cl-:10]>>[H:20][Cl:10].[cH-:23]1[cH]cc[c:21][c:22]1[N+]#N.c1ccc(cc1)/N=N/C2C=C[C+](C=C2)N 10=20;20,21=21,22;22,23=23
407

---

[H:34][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:33])[H:32])/[N:11]=[N:9]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:26])[H:27])[N:8]([H:30])[H:31])[H:28])[H:29])[H:3])[H:36])[H:35].[H:37][c:18]1[c:23]([c:22]([c:21]([c:20]([c:19]1[H:38])[H:39])[N+:24]#[N:25])[H:40])[H:41].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '23\tsigma\t22\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)N.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > σ^*_C:C c1ccc(cc1)/N=N/C2C=C[C+](C=C2)N.c1[cH:20][cH:21]c(cc1)[N+]#N.[Cl-:10]>>[cH-:21]1[cH:20](cccc1[N+]#N)[Cl:10].c1ccc(cc1)/N=N/C2C=C[C+](C=C2)N 10=20;20,21=21
407

---

[H:34][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:33])[H:32])/[N:11]=[N:9]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:26])[H:27])[N:8]([H:30])[H:31])[H:28])[H:29])[H:3])[H:36])[H:35].[H:37][c:18]1[c:23]([c:22]([c:21]([c:20]([c:19]1[H:38])[H:39])[N+:24]#[N:25])[H:40])[H:41].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '22\tpi\t21\t2; 24\tpi\t25\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)N.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > π^*_C-C > π^*_N#N c1ccc(cc1)/N=N/C2C=C[C+](C=C2)N.c1c[cH:20][c:21](cc1)[N+:22]#[N:23].[Cl-:10]>>c1ccc(cc1)/N=N/C2C=C[C+](C=C2)N.c(=cc=[c:21]=[N+:22]=[N-:23])c=[cH:20][Cl:10] 10=20;20,21=21,22;22,23=23
407

---

[H:34][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:33])[H:32])/[N:11]=[N:9]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:26])[H:27])[N:8]([H:30])[H:31])[H:28])[H:29])[H:3])[H:36])[H:35].[H:37][c:18]1[c:23]([c:22]([c:21]([c:20]([c:19]1[H:38])[H:39])[N+:24]#[N:25])[H:40])[H:41].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '26\tsigma\t4\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)N.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > σ^*_H-C [H:20][C:21]1=C[C+](C=CC1/N=N/c2ccccc2)N.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/C2C=C[C+](C=[C-:21]2)N.c1ccc(cc1)[N+]#N 10=20;20,21=21
407

---

[H:34][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:33])[H:32])/[N:11]=[N:9]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:26])[H:27])[N:8]([H:30])[H:31])[H:28])[H:29])[H:3])[H:36])[H:35].[H:37][c:18]1[c:23]([c:22]([c:21]([c:20]([c:19]1[H:38])[H:39])[N+:24]#[N:25])[H:40])[H:41].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('9\tpi\t11\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)N.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
π_N=N > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N)/[N:10]=[N:11]/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][N:10]([C:21]1=[CH:22][CH:23]=[C:24](C=C1)N)[N+:11]c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22;22,23=23,24
407

---

[H:34][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:33])[H:32])/[N:11]=[N:9]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:26])[H:27])[N:8]([H:30])[H:31])[H:28])[H:29])[H:3])[H:36])[H:35].[H:37][c:18]1[c:23]([c:22]([c:21]([c:20]([c:19]1[H:38])[H:39])[N+:24]#[N:25])[H:40])[H:41].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('26\tsigma\t4\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)N.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
σ_H-C > σ^*_H-C > π^*_C=C > p_C [H:10][C:11]1=C[C+:24]([CH:23]=[CH:22][C:21]1([H:20])/N=N/c2ccccc2)N.c1ccc(cc1)[N+]#N.[Cl-]>>[H:10][H:20].c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=[C+:11]2)N.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22;22,23=23,24
407

---

[H:10034][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10033])[H:10032])/[N:10011]=[N:10009]/[C:10006]2([C:10005](=[C:10002]([C+:10001]([C:10007](=[C:10004]2[H:10026])[H:10027])[N:10008]([H:10030])[H:10031])[H:10028])[H:10029])[H:10003])[H:10036])[H:10035].[H:34][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:33])[H:32])/[N:11]=[N:9]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:26])[H:27])[N:8]([H:30])[H:31])[H:28])[H:29])[H:3])[H:36])[H:35].[H:37][c:18]1[c:23]([c:22]([c:21]([c:20]([c:19]1[H:38])[H:39])[N+:24]#[N:25])[H:40])[H:41].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10002\tpi\t10005\t2; 10006\tsigma\t10004\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)/N=N/C2C=C[C+](C=C2)N.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/C2C=C[C+](C=C2)N.c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)N.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
σ_C-C > π_C=C > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)/N=N/[CH:12]2[CH:11]=[CH:10][C+](C=[CH:13]2)N.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][CH:10]([CH:11]=[CH:12]/N=N/c1ccccc1)[C+](C=[CH+:13])N.c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)N.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23,24
408

---

[H:17][c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:18])[H:19])[N+:6]#[N:5])[H:20])[H:21].[H:26][C:4]1=[C:3]([C:2](=[C:1]([C:14](=[C:13]1[H:22])[H:23])[O:15][H:27])[H:24])[H:25].[Cl-:16]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('4\tpi\t3\t2; 2\tpi\t1\t2', '7\tpi\t12\t2')
π_C=C > π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)O.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH:11]=[CH:12][C+:13](C=C2)O.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π_C=C > π^*_C-C [cH:20]1[cH:21]cc(cc1)[N+]#N.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)O.[Cl-]>>[cH-:21]=cc(=cc=[cH:20][CH:10]1[CH:11]=[CH:12][C+:13](C=C1)O)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
409

---

[H:17][c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:18])[H:19])[N+:6]#[N:5])[H:20])[H:21].[H:26][C:4]1=[C:3]([C:2](=[C:1]([C:14](=[C:13]1[H:22])[H:23])[O:15][H:27])[H:24])[H:25].[Cl-:16]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('4\tpi\t3\t2; 2\tpi\t1\t2', '7\tsigma\t17\t2')
π_C=C > π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)O.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH:11]=[CH:12][C+:13](C=C2)O.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π_C=C > σ^*_C-H [H:21][c:20]1ccc(cc1)[N+]#N.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)O.[Cl-]>>[H-:21].c1cc(cc[c:20]1[CH:10]2[CH:11]=[CH:12][C+:13](C=C2)O)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
409

---

[H:17][c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:18])[H:19])[N+:6]#[N:5])[H:20])[H:21].[H:26][C:4]1=[C:3]([C:2](=[C:1]([C:14](=[C:13]1[H:22])[H:23])[O:15][H:27])[H:24])[H:25].[Cl-:16]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('4\tpi\t3\t2; 2\tpi\t1\t2', '10\tsigma\t6\t2')
π_C=C > π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)O.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH:11]=[CH:12][C+:13](C=C2)O.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π_C=C > σ^*_C-N c1cc[c:20](cc1)[N+:21]#N.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)O.[Cl-]>>c1cc[c:20](cc1)[CH:10]2[CH:11]=[CH:12][C+:13](C=C2)O.[N:21]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
409

---

[H:17][c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:18])[H:19])[N+:6]#[N:5])[H:20])[H:21].[H:26][C:4]1=[C:3]([C:2](=[C:1]([C:14](=[C:13]1[H:22])[H:23])[O:15][H:27])[H:24])[H:25].[Cl-:16]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('12\tpi\t7\t2; 8\tsigma\t18\t2', '5\tpi\t6\t2')
π_C=C > π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)O.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH:11]=[CH:12][C+:13](C=C2)O.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
σ_C-H > π_C-C > π^*_N#N [H:13][c:12]1[cH:11][cH:10]cc(c1)[N+:21]#[N:20].C1=CC=C(C=C1)O.[Cl-]>>[H+:13].[cH:11]=[c:12]c=c1c[cH:10][N:20]=[N:21]1.C1=CC=C(C=C1)O.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
409

---

[H:17][c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:18])[H:19])[N+:6]#[N:5])[H:20])[H:21].[H:26][C:4]1=[C:3]([C:2](=[C:1]([C:14](=[C:13]1[H:22])[H:23])[O:15][H:27])[H:24])[H:25].[Cl-:16]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('22\tsigma\t13\t2', '5\tpi\t6\t2')
π_C=C > π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)O.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH:11]=[CH:12][C+:13](C=C2)O.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
σ_H-C > π^*_N#N [H:10][C:11]1=CC(=CC=C1)O.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>[H:10][N:20]=[N:21]c1ccccc1.C1=C[C+:11]=CC(=C1)O.[Cl-] 10,11=10,20;20,21=21
409

---

[H:33][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:32])[H:31])/[N:11]=[N:9]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:26])[H:27])[O:8][H:30])[H:28])[H:29])[H:3])[H:35])[H:34].[H:36][c:18]1[c:23]([c:22]([c:21]([c:20]([c:19]1[H:37])[H:38])[N+:24]#[N:25])[H:39])[H:40].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '20\tpi\t19\t2; 18\tpi\t23\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)O.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > π^*_C-C > π^*_C-C c1ccc(cc1)/N=N/C2C=C[C+](C=C2)O.[cH:22]1[cH:23]cc([cH:20][cH:21]1)[N+]#N.[Cl-:10]>>[cH-:23]=cc(=[cH:20][Cl:10])[N+]#N.[cH:22]=[cH:21].c1ccc(cc1)/N=N/C2C=C[C+](C=C2)O 10=20;20,21=21,22;22,23=23
412

---

[H:33][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:32])[H:31])/[N:11]=[N:9]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:26])[H:27])[O:8][H:30])[H:28])[H:29])[H:3])[H:35])[H:34].[H:36][c:18]1[c:23]([c:22]([c:21]([c:20]([c:19]1[H:37])[H:38])[N+:24]#[N:25])[H:39])[H:40].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '23\tsigma\t22\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)O.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > σ^*_C:C c1ccc(cc1)/N=N/C2C=C[C+](C=C2)O.c1[cH:20][cH:21]c(cc1)[N+]#N.[Cl-:10]>>[cH-:21]1[cH:20](cccc1[N+]#N)[Cl:10].c1ccc(cc1)/N=N/C2C=C[C+](C=C2)O 10=20;20,21=21
412

---

[H:33][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:32])[H:31])/[N:11]=[N:9]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:26])[H:27])[O:8][H:30])[H:28])[H:29])[H:3])[H:35])[H:34].[H:36][c:18]1[c:23]([c:22]([c:21]([c:20]([c:19]1[H:37])[H:38])[N+:24]#[N:25])[H:39])[H:40].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '37\tsigma\t19\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)O.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > σ^*_H-C [H:20][c:21]1cccc(c1)[N+]#N.c1ccc(cc1)/N=N/C2C=C[C+](C=C2)O.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/C2C=C[C+](C=C2)O.c1c[c-:21]cc(c1)[N+]#N 10=20;20,21=21
412

---

[H:33][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:32])[H:31])/[N:11]=[N:9]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:26])[H:27])[O:8][H:30])[H:28])[H:29])[H:3])[H:35])[H:34].[H:36][c:18]1[c:23]([c:22]([c:21]([c:20]([c:19]1[H:37])[H:38])[N+:24]#[N:25])[H:39])[H:40].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('7\tpi\t4\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)O.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
π_C=C > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24]([CH:10]=[CH:11]1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][CH:10]1[CH+:11][C:21](=[CH:22][CH:23]=[C:24]1O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22;22,23=23,24
412

---

[H:33][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:32])[H:31])/[N:11]=[N:9]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:26])[H:27])[O:8][H:30])[H:28])[H:29])[H:3])[H:35])[H:34].[H:36][c:18]1[c:23]([c:22]([c:21]([c:20]([c:19]1[H:37])[H:38])[N+:24]#[N:25])[H:39])[H:40].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('12\tpi\t17\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)O.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
π_C-C > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)O)/N=N/[c:10]2[cH:11]cccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][c:10](=cc=cc=[cH+:11])/N=N/[C:21]1=[CH:22][CH:23]=[C:24](C=C1)O.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22;22,23=23,24
412

---

[H:33][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:32])[H:31])/[N:11]=[N:9]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:26])[H:27])[O:8][H:30])[H:28])[H:29])[H:3])[H:35])[H:34].[H:36][c:18]1[c:23]([c:22]([c:21]([c:20]([c:19]1[H:37])[H:38])[N+:24]#[N:25])[H:39])[H:40].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('15\tsigma\t14\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)O.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
σ_C:C > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)O)/N=N/c2cc[cH:10][cH:11]c2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][cH:10]1ccc(c[cH+:11]1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)O.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22;22,23=23,24
412

---

[H:33][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:32])[H:31])/[N:11]=[N:9]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:26])[H:27])[O:8][H:30])[H:28])[H:29])[H:3])[H:35])[H:34].[H:36][c:18]1[c:23]([c:22]([c:21]([c:20]([c:19]1[H:37])[H:38])[N+:24]#[N:25])[H:39])[H:40].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('25\tpi\t24\t2; 21\tsigma\t20\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)O.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
σ_C:C > π_N#N > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)O)/N=N/c2ccccc2.c1cc[c:12]([cH:13]c1)[N+:11]#[N:10].[Cl-]>>[H:20][N:10]=[N+:11]=[c:12]1cccc[cH+:13]1.c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)O.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23,24
412

---

[H:33][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:32])[H:31])/[N:11]=[N:9]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:26])[H:27])[O:8][H:30])[H:28])[H:29])[H:3])[H:35])[H:34].[H:36][c:18]1[c:23]([c:22]([c:21]([c:20]([c:19]1[H:37])[H:38])[N+:24]#[N:25])[H:39])[H:40].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('26\tsigma\t4\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)O.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
σ_H-C > σ^*_H-C > π^*_C=C > p_C [H:10][C:11]1=C[C+:24]([CH:23]=[CH:22][C:21]1([H:20])/N=N/c2ccccc2)O.c1ccc(cc1)[N+]#N.[Cl-]>>[H:10][H:20].c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=[C+:11]2)O.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22;22,23=23,24
412

---

[H:26][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:27])[H:28])[N+:6]#[N:5])[H:29])[H:30].[H:23][C:4]1=[C:3]([C:2](=[C:1]([C:10](=[C:9]1[H:24])[H:25])[O:8][C:7]([H:18])([H:19])[H:20])[H:21])[H:22].[Cl-:17]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('4\tpi\t3\t2; 2\tpi\t1\t2', '11\tsigma\t26\t2')
π_C=C > π_C=C > π^*_N#N CO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CO[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π_C=C > σ^*_C-H [H:21][c:20]1ccc(cc1)[N+]#N.CO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.[Cl-]>>[H-:21].CO[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[c:20]2ccc(cc2)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
414

---

[H:26][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:27])[H:28])[N+:6]#[N:5])[H:29])[H:30].[H:23][C:4]1=[C:3]([C:2](=[C:1]([C:10](=[C:9]1[H:24])[H:25])[O:8][C:7]([H:18])([H:19])[H:20])[H:21])[H:22].[Cl-:17]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('4\tpi\t3\t2; 2\tpi\t1\t2', '16\tsigma\t15\t2')
π_C=C > π_C=C > π^*_N#N CO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CO[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π_C=C > σ^*_C:C CO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1[cH:20][cH:21]c(cc1)[N+]#N.[Cl-]>>CO[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[cH:20]2[cH-:21]c(ccc2)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
414

---

[H:26][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:27])[H:28])[N+:6]#[N:5])[H:29])[H:30].[H:23][C:4]1=[C:3]([C:2](=[C:1]([C:10](=[C:9]1[H:24])[H:25])[O:8][C:7]([H:18])([H:19])[H:20])[H:21])[H:22].[Cl-:17]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('4\tpi\t3\t2; 2\tpi\t1\t2', '26\tsigma\t11\t2')
π_C=C > π_C=C > π^*_N#N CO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CO[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π_C=C > σ^*_H-C [H:20][c:21]1ccc(cc1)[N+]#N.CO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.[Cl-]>>[H:20][CH:10]1[CH:11]=[CH:12][C+:13](C=C1)OC.c1cc(cc[c-:21]1)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
414

---

[H:26][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:27])[H:28])[N+:6]#[N:5])[H:29])[H:30].[H:23][C:4]1=[C:3]([C:2](=[C:1]([C:10](=[C:9]1[H:24])[H:25])[O:8][C:7]([H:18])([H:19])[H:20])[H:21])[H:22].[Cl-:17]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('9\tsigma\t4\t2', '5\tpi\t6\t2')
π_C=C > π_C=C > π^*_N#N CO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CO[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
σ_C-C > π^*_N#N COC1=CC=[CH:11][CH:10]=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>COC(=CC=[CH+:11])C=[CH:10][N:20]=[N:21]c1ccccc1.[Cl-] 10,11=10,20;20,21=21
414

---

[H:26][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:27])[H:28])[N+:6]#[N:5])[H:29])[H:30].[H:23][C:4]1=[C:3]([C:2](=[C:1]([C:10](=[C:9]1[H:24])[H:25])[O:8][C:7]([H:18])([H:19])[H:20])[H:21])[H:22].[Cl-:17]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('11\tsigma\t12\t2', '5\tpi\t6\t2')
π_C=C > π_C=C > π^*_N#N CO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CO[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
σ_C:C > π^*_N#N COC1=CC=CC=C1.[cH:10]1ccc(c[cH:11]1)[N+:21]#[N:20].[Cl-]>>COC1=CC=CC=C1.c1cc2c[cH+:11][cH:10]1[N:20]=[N:21]2.[Cl-] 10,11=10,20;20,21=21
414

---

[H:26][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:27])[H:28])[N+:6]#[N:5])[H:29])[H:30].[H:23][C:4]1=[C:3]([C:2](=[C:1]([C:10](=[C:9]1[H:24])[H:25])[O:8][C:7]([H:18])([H:19])[H:20])[H:21])[H:22].[Cl-:17]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('12\tsigma\t11\t2', '5\tpi\t6\t2')
π_C=C > π_C=C > π^*_N#N CO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CO[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
σ_C:C > π^*_N#N COC1=CC=CC=C1.[cH:11]1ccc(c[cH:10]1)[N+:21]#[N:20].[Cl-]>>COC1=CC=CC=C1.c1cc2c[cH:10]([cH+:11]1)[N:20]=[N:21]2.[Cl-] 10,11=10,20;20,21=21
414

---

[H:26][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:27])[H:28])[N+:6]#[N:5])[H:29])[H:30].[H:10023][C:10004]1=[C:10003]([C:10002](=[C:10001]([C:10010](=[C:10009]1[H:10024])[H:10025])[O:10008][C:10007]([H:10018])([H:10019])[H:10020])[H:10021])[H:10022].[H:23][C:4]1=[C:3]([C:2](=[C:1]([C:10](=[C:9]1[H:24])[H:25])[O:8][C:7]([H:18])([H:19])[H:20])[H:21])[H:22].[Cl-:17]
('4\tpi\t3\t2; 2\tpi\t1\t2', '5\tpi\t6\t2') ('4\tpi\t3\t2; 2\tpi\t1\t2', '10004\tpi\t10003\t2')
π_C=C > π_C=C > π^*_N#N COC1=CC=CC=C1.CO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>COC1=CC=CC=C1.CO[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π_C=C > π^*_C=C COC1=C[CH:21]=[CH:20]C=C1.CO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1ccc(cc1)[N+]#N.[Cl-]>>COC1=C[CH-:21][CH:20](C=C1)[CH:10]2[CH:11]=[CH:12][C+:13](C=C2)OC.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
415

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:27])[H:28])[O:8][C:9]([H:31])([H:32])[H:33])[H:29])[H:30])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '4\tpi\t7\t2; 1\tsigma\t8\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CO[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > π^*_C=C > σ^*_C-O C[O:23][C+:22]1C=CC([CH:20]=[CH:21]1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>C[O-:23].c1ccc(cc1)/N=N/C2C=C[C+:22]=[CH:21][CH:20]2[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
417

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:27])[H:28])[O:8][C:9]([H:31])([H:32])[H:33])[H:29])[H:30])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CO[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > σ^*_O-C C[O:20][C+:21]1C=CC(C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>C[O:20][Cl:10].c1ccc(cc1)/N=N/C2C=C[C:21]C=C2.c1ccc(cc1)[N+]#N 10=20;20,21=21
417

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:27])[H:28])[O:8][C:9]([H:31])([H:32])[H:33])[H:29])[H:30])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CO[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > σ^*_O-C [CH3:21][O:20][C+]1C=CC(C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[CH3-:21].c1ccc(cc1)/N=N/C2C=C[C+](C=C2)[O:20][Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21
417

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:27])[H:28])[O:8][C:9]([H:31])([H:32])[H:33])[H:29])[H:30])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '38\tsigma\t18\t2; 17\tpi\t16\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CO[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1/N=N/C2C=C[C+](C=C2)OC.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].[cH-:23]=cc=c([c:21]=[cH:22])/N=N/C1C=C[C+](C=C1)OC.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
417

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:27])[H:28])[O:8][C:9]([H:31])([H:32])[H:33])[H:29])[H:30])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '21\tsigma\t41\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CO[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > σ^*_C-H [H:21][c:20]1ccccc1[N+]#N.CO[C+]1C=CC(C=C1)/N=N/c2ccccc2.[Cl-:10]>>[H-:21].CO[C+]1C=CC(C=C1)/N=N/c2ccccc2.c1cc[c:20](c(c1)[N+]#N)[Cl:10] 10=20;20,21=21
417

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:27])[H:28])[O:8][C:9]([H:31])([H:32])[H:33])[H:29])[H:30])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '22\tsigma\t25\t2')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CO[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > σ^*_C-N CO[C+]1C=CC(C=C1)/N=N/c2ccccc2.c1cc[c:20](cc1)[N+:21]#N.[Cl-:10]>>CO[C+]1C=CC(C=C1)/N=N/c2ccccc2.c1cc[c:20](cc1)[Cl:10].[N:21]#N 10=20;20,21=21
417

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:27])[H:28])[O:8][C:9]([H:31])([H:32])[H:33])[H:29])[H:30])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('18\tpi\t13\t2; 14\tpi\t15\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CO[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
π_C-C > π_C-C > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)OC)/N=N/[c:11]2[cH:10]cc[cH:13][cH:12]2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][cH:10]=cc=[cH+:13].[cH:12]=[c:11]/N=N/[C:21]1=[CH:22][CH:23]=[C:24](C=C1)OC.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23,24
417

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:27])[H:28])[O:8][C:9]([H:31])([H:32])[H:33])[H:29])[H:30])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('17\tpi\t16\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CO[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
π_C-C > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)OC)/N=N/c2c[cH:10][cH:11]cc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][cH:10]=cc(=cc=[cH+:11])/N=N/[C:21]1=[CH:22][CH:23]=[C:24](C=C1)OC.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22;22,23=23,24
417

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:27])[H:28])[O:8][C:9]([H:31])([H:32])[H:33])[H:29])[H:30])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('22\tsigma\t25\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CO[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
σ_C-N > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)OC)/N=N/c2ccccc2.c1cc[c:10](cc1)[N+:11]#N.[Cl-]>>[H:20][c:10]1ccccc1.CO[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.N#[N+2:11].[Cl-] 10,11=10,20;20,21=21,22;22,23=23,24
417

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:27])[H:28])[O:8][C:9]([H:31])([H:32])[H:33])[H:29])[H:30])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('25\tpi\t26\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CO[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
π_N#N > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+:10]#[N:11].[Cl-]>>[H:20][N+:10](=[N+:11])c1ccccc1.CO[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.[Cl-] 10,11=10,20;20,21=21,22;22,23=23,24
417

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:27])[H:28])[O:8][C:9]([H:31])([H:32])[H:33])[H:29])[H:30])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0') ('26\tpi\t25\t2', '3\tsigma\t6\t2; 5\tpi\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CO[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
π_N#N > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+:11]#[N:10].[Cl-]>>[H:20][N:10]=[N+2:11]c1ccccc1.CO[C:24]1=[CH:23][CH:22]=[C:21](C=C1)/N=N/c2ccccc2.[Cl-] 10,11=10,20;20,21=21,22;22,23=23,24
417

---

[H:33][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:34])[H:35])[N+:6]#[N:5])[H:36])[H:37].[H:26][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:20])([H:21])[H:22])[H:23])[H:24])[N:10]([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])[H:25].[Cl-:19]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '14\tsigma\t13\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N(C)C.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N(C)C)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_C:C CC1=C[CH:10]=[C:11](C=C1)N(C)C.[cH:21]1ccc(c[cH:20]1)[N+]#N.[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N(C)C)[cH:20]2[cH-:21]ccc(c2)[N+]#N.[Cl-] 10,11=10,20;20,21=21
419

---

[H:33][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:34])[H:35])[N+:6]#[N:5])[H:36])[H:37].[H:26][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:20])([H:21])[H:22])[H:23])[H:24])[N:10]([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])[H:25].[Cl-:19]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '15\tpi\t14\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N(C)C.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N(C)C)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > π^*_C-C CC1=C[CH:10]=[C:11](C=C1)N(C)C.c1ccc([cH:20][cH:21]1)[N+]#N.[Cl-]>>[cH-:21]=cc=cc(=[cH:20][CH:10]1C=C(C=C[C+:11]1N(C)C)C)[N+]#N.[Cl-] 10,11=10,20;20,21=21
419

---

[H:33][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:34])[H:35])[N+:6]#[N:5])[H:36])[H:37].[H:26][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:20])([H:21])[H:22])[H:23])[H:24])[N:10]([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])[H:25].[Cl-:19]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '26\tsigma\t9\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N(C)C.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N(C)C)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C [H:20][C:21]1=C[C:11](=[CH:10]C=C1C)N(C)C.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][CH:10]1C=C([C-:21]=C[C+:11]1N(C)C)C.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21
419

---

[H:33][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:34])[H:35])[N+:6]#[N:5])[H:36])[H:37].[H:26][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:20])([H:21])[H:22])[H:23])[H:24])[N:10]([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])[H:25].[Cl-:19]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('3\tsigma\t4\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N(C)C.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N(C)C)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
σ_C-C > π^*_N#N [CH3:10][C:11]1=CC=C(C=C1)N(C)C.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>[CH3:10][N:20]=[N:21]c1ccccc1.CN(C)C1=CC=[C+:11]C=C1.[Cl-] 10,11=10,20;20,21=21
419

---

[H:33][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:34])[H:35])[N+:6]#[N:5])[H:36])[H:37].[H:26][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:20])([H:21])[H:22])[H:23])[H:24])[N:10]([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])[H:25].[Cl-:19]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('1\tpi\t2\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N(C)C.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N(C)C)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > π^*_N#N CC1=C[CH:11]=[C:10](C=C1)N(C)C.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH+:11][C:10](C=C1)([N:20]=[N:21]c2ccccc2)N(C)C.[Cl-] 10,11=10,20;20,21=21
419

---

[H:33][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:34])[H:35])[N+:6]#[N:5])[H:36])[H:37].[H:26][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:20])([H:21])[H:22])[H:23])[H:24])[N:10]([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])[H:25].[Cl-:19]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('1\tsigma\t8\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N(C)C.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N(C)C)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
σ_C-C > π^*_N#N CC1=CC=[C:10]([CH:11]=C1)N(C)C.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC(=CC=[C:10]([N:20]=[N:21]c1ccccc1)N(C)C)C=[CH+:11].[Cl-] 10,11=10,20;20,21=21
419

---

[H:33][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:34])[H:35])[N+:6]#[N:5])[H:36])[H:37].[H:26][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:20])([H:21])[H:22])[H:23])[H:24])[N:10]([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])[H:25].[Cl-:19]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('13\tpi\t18\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N(C)C.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N(C)C)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C-C > π^*_N#N CC1=CC=C(C=C1)N(C)C.[cH:10]1[cH:11]cc(cc1)[N+:21]#[N:20].[Cl-]>>[cH+:11]=cc1cc[cH:10][N:20]=[N:21]1.CC1=CC=C(C=C1)N(C)C.[Cl-] 10,11=10,20;20,21=21
419

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '29\tsigma\t5\t2; 2\tsigma\t3\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C-H [H:20][C:21]1=C(C=C[C+]([C@:22]1([H:23])/N=N/c2ccccc2)N(C)C)C.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H-:23].[H:20][Cl:10].CC1=[C:21]=[C@@:22]([C+](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
422

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '5\tsigma\t2\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C-C CC1=[CH:20][C@H:21]([C+](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>CC(=[CH:20][Cl:10])C=C[C+]([C@@H-:21]/N=N/c1ccccc1)N(C)C.c1ccc(cc1)[N+]#N 10=20;20,21=21
422

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '15\tsigma\t16\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C:C CC1=C[C@H]([C+](C=C1)N(C)C)/N=N/[c:20]2cccc[cH:21]2.c1ccc(cc1)[N+]#N.[Cl-:10]>>CC1=C[C@H]([C+](C=C1)N(C)C)/N=N/[c:20]2([cH-:21]cccc2)[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21
422

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '13\tpi\t14\t2; 15\tsigma\t16\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_N=N > σ^*_C:C CC1=C[C@H]([C+](C=C1)N(C)C)/[N:20]=[N:21]/[c:22]2cccc[cH:23]2.c1ccc(cc1)[N+]#N.[Cl-:10]>>CC1=C[C@H]([C+](C=C1)N(C)C)[N:20]([N:21]=[c:22]2[cH-:23]cccc2)[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
422

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '42\tsigma\t17\t2; 16\tsigma\t15\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)/N=N/[C@@H]2C=C(C=C[C+]2N(C)C)C.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@H]([C+](C=C1)N(C)C)/N=N/[c-:23]2[cH]cc[c:21][cH:22]2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
422

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '44\tsigma\t19\t2; 18\tsigma\t17\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)/N=N/[C@@H]2C=C(C=C[C+]2N(C)C)C.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@H]([C+](C=C1)N(C)C)/N=N/c2c[cH-:23][cH:22][c:21]c2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
422

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '18\tpi\t19\t2; 20\tpi\t15\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C-C > π^*_C-C CC1=C[C@H]([C+](C=C1)N(C)C)/N=N/[c:23]2[cH:22][cH:21][cH:20]cc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[cH:21]=[cH:22].CC1=C[C@H]([C+](C=C1)N(C)C)/N=N/[c-:23]=cc=[cH:20][Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
422

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '23\tpi\t22\t2; 21\tsigma\t46\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc([cH:20][cH:21]1)[N+]#N.CC1=C[C@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2.[Cl-:10]>>[H-:23].[cH:21]=[c:22]c=cc(=[cH:20][Cl:10])[N+]#N.CC1=C[C@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2 10=20;20,21=21,22;22,23=23
422

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '48\tsigma\t23\t2; 22\tsigma\t21\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1[N+]#N.CC1=C[C@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2.[cH-:23]1[cH]cc([c:21][cH:22]1)[N+]#N 10=20;20,21=21,22;22,23=23
422

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '48\tsigma\t23\t2; 24\tsigma\t27\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C-N [H:20][c:21]1cccc[c:22]1[N+:23]#N.CC1=C[C@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2.c1cc[c:22][c:21]c1.[N:23]#N 10=20;20,21=21,22;22,23=23
422

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '38\tsigma\t12\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C [H:20][CH2:21]C1=C[C@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CN(C)[C+]1C=CC(=C[C@H]1/N=N/c2ccccc2)[CH2-:21].c1ccc(cc1)[N+]#N 10=20;20,21=21
422

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '46\tsigma\t21\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C [H:20][c:21]1ccc(cc1)[N+]#N.CC1=C[C@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2.c1cc(cc[c-:21]1)[N+]#N 10=20;20,21=21
422

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('13\tpi\t14\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_N=N > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/[N:10]=[N:11]/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][N:10]([C@:21]1=[C:22](C=CC(=C1)C)N(C)C)[N+:11]c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
422

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('13\tpi\t14\t2; 15\tpi\t20\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_C-C > π_N=N > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/[N:10]=[N:11]/[c:12]2[cH:13]cccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][N:10]([C@:21]1=[C:22](C=CC(=C1)C)N(C)C)[N:11]=[c:12]=cc=cc=[cH+:13].c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22
422

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('13\tpi\t14\t2; 15\tsigma\t16\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C:C > π_N=N > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/[N:10]=[N:11]/[c:12]2cccc[cH:13]2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][N:10]([C@:21]1=[C:22](C=CC(=C1)C)N(C)C)[N:11]=[c:12]2cccc[cH+:13]2.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22
422

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('23\tpi\t22\t2; 21\tsigma\t46\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C-H > π_C-C > σ^*_H-C > p_C [H:13][c:12]1ccc([cH:10][cH:11]1)[N+]#N.[H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.[Cl-]>>[H+:13].[H:20][cH:10]=c(c=c[c:12]=[cH:11])[N+]#N.CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22
422

---

[H:10043][c:10018]1[c:10019]([c:10020]([c:10015]([c:10016]([c:10017]1[H:10042])[H:10041])/[N:10014]=[N:10013]/[C@@:10002]2([C:10005](=[C:10006]([C:10004](=[C:10007]([C+:10001]2[N:10008]([C:10009]([H:10032])([H:10033])[H:10034])[C:10011]([H:10035])([H:10036])[H:10037])[H:10031])[H:10030])[C:10012]([H:10038])([H:10039])[H:10040])[H:10029])[H:10003])[H:10045])[H:10044].[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10002\tsigma\t10013\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.CC1=C[C@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2.CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C-N > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.CC1=C[C@H:10]([C+](C=C1)N(C)C)/[N:11]=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H][C@@:10]1(C=C(C=C[C+]1N(C)C)C)[H:20].CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)N=[N+:11].c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
423

---

[H:10043][c:10018]1[c:10019]([c:10020]([c:10015]([c:10016]([c:10017]1[H:10042])[H:10041])/[N:10014]=[N:10013]/[C@@:10002]2([C:10005](=[C:10006]([C:10004](=[C:10007]([C+:10001]2[N:10008]([C:10009]([H:10032])([H:10033])[H:10034])[C:10011]([H:10035])([H:10036])[H:10037])[H:10031])[H:10030])[C:10012]([H:10038])([H:10039])[H:10040])[H:10029])[H:10003])[H:10045])[H:10044].[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10003\tsigma\t10002\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.CC1=C[C@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2.CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C@:11]1(C=C(C=C[C+]1N(C)C)C)/N=N/c2ccccc2.[H:20][C@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:10][H:20].CC1=C[C@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.CC1=C[C@+:11]([C+](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
423

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '5\tsigma\t2\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C-C CC1=[CH:20][C@@H:21]([C+](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>CC(=[CH:20][Cl:10])C=C[C+]([C@H-:21]/N=N/c1ccccc1)N(C)C.c1ccc(cc1)[N+]#N 10=20;20,21=21
424

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 5\tpi\t6\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > π^*_C=C [H:20][C@@:21]1([CH:22]=[C:23](C=C[C+]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].C[C-:23]1C=C[C+]([C@:21](=[CH:22]1)/N=N/c2ccccc2)N(C)C.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
424

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_N-C CC1=C[C@@H]([C+:21](C=C1)[N:20](C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>CC1=C[C@@H]([C:21]C=C1)/N=N/c2ccccc2.C[N:20](C)[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21
424

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '45\tsigma\t20\t2; 15\tsigma\t16\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1/N=N/[C@H]2C=C(C=C[C+]2N(C)C)C.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@H]([C+](C=C1)N(C)C)/N=N/[c:22]2[cH-:23]ccc[c:21]2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
424

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '43\tsigma\t18\t2; 19\tsigma\t20\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)/N=N/[C@H]2C=C(C=C[C+]2N(C)C)C.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@H]([C+](C=C1)N(C)C)/N=N/[c]2[cH-:23][cH:22][c:21]cc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
424

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '21\tpi\t26\t2; 25\tsigma\t49\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][cH:20]ccc1[N+]#N.CC1=C[C@@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2.[Cl-:10]>>[H-:23].[cH:21]=[c:22]c(=cc=[cH:20][Cl:10])[N+]#N.CC1=C[C@@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2 10=20;20,21=21,22;22,23=23
424

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '24\tpi\t25\t2; 26\tsigma\t50\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)[N+]#N.CC1=C[C@@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2.[Cl-:10]>>[H-:23].[cH:21]=[c:22]c=cc=[c:20]([N+]#N)[Cl:10].CC1=C[C@@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2 10=20;20,21=21,22;22,23=23
424

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('5\tpi\t6\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@@:21]1([CH:10]=[C:11](C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][CH:10]1[C@@:21](=[C:22](C=C[C+:11]1C)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
424

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('20\tpi\t15\t2; 16\tpi\t17\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_C-C > π_C-C > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/[c:11]2[cH:10]cc[cH:13][cH:12]2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][cH:10]=cc=[cH+:13].[cH:12]=[c:11]/N=N/[C@@:21]1=[C:22](C=CC(=C1)C)N(C)C.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22
424

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('21\tpi\t26\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_C-C > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.[cH:10]1[cH:11]cc(cc1)[N+]#N.[Cl-]>>[H:20][cH:10]=cc=c(c=[cH+:11])[N+]#N.CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.[Cl-] 10,11=10,20;20,21=21,22
424

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('28\tpi\t27\t2; 24\tsigma\t23\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C:C > π_N#N > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1cc[c:12]([cH:13]c1)[N+:11]#[N:10].[Cl-]>>[H:20][N:10]=[N+:11]=[c:12]1cccc[cH+:13]1.CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22
424

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('27\tsigma\t24\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_N-C > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1cc[c:11](cc1)[N+:10]#N.[Cl-]>>[H:20][N+:10]#N.CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1cc[c+:11]cc1.[Cl-] 10,11=10,20;20,21=21,22
424

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('38\tsigma\t12\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][CH2:11]C1=C[C@:21]([C+:22](C=C1)N(C)C)([H:20])/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:10][H:20].CN(C)[C:22]1=[C@:21](C=C(C=C1)[CH2+:11])/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
424

---

[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('42\tsigma\t17\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][c:11]1cccc(c1)/N=N/[C@:21]2(C=C(C=C[C+:22]2N(C)C)C)[H:20].c1ccc(cc1)[N+]#N.[Cl-]>>[H:10][H:20].CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccc[c+:11]c2.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
424

---

[H:10043][c:10018]1[c:10019]([c:10020]([c:10015]([c:10016]([c:10017]1[H:10042])[H:10041])/[N:10014]=[N:10013]/[C@:10002]2([C:10005](=[C:10006]([C:10004](=[C:10007]([C+:10001]2[N:10008]([C:10009]([H:10032])([H:10033])[H:10034])[C:10011]([H:10035])([H:10036])[H:10037])[H:10031])[H:10030])[C:10012]([H:10038])([H:10039])[H:10040])[H:10029])[H:10003])[H:10045])[H:10044].[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10014\tpi\t10013\t2; 10002\tsigma\t10001\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.CC1=C[C@@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2.CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C-C > π_N=N > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.CC1=C[C@@H:12]([C+:13](C=C1)N(C)C)/[N:11]=[N:10]/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][N:10](c1ccccc1)[N:11]=[C@@H:12]C=C(C)C=C[C+2:13]N(C)C.CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22
425

---

[H:27][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:28])[H:29])[N+:6]#[N:5])[H:30])[H:31].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[N:10]([H:25])[H:26])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '9\tsigma\t24\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_C-H [H:21][C:20]1=C[C:11](=[CH:10]C=C1C)N.c1ccc(cc1)[N+]#N.[Cl-]>>[H-:21].CC1=C[CH:10]2[C:20]1=C[C+:11]2N.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21
426

---

[H:27][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:28])[H:29])[N+:6]#[N:5])[H:30])[H:31].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[N:10]([H:25])[H:26])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '12\tsigma\t11\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_C:C CC1=C[CH:10]=[C:11](C=C1)N.[cH:21]1ccc(c[cH:20]1)[N+]#N.[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N)[cH:20]2[cH-:21]ccc(c2)[N+]#N.[Cl-] 10,11=10,20;20,21=21
426

---

[H:27][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:28])[H:29])[N+:6]#[N:5])[H:30])[H:31].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[N:10]([H:25])[H:26])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '5\tpi\t6\t2; 14\tsigma\t13\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > π^*_N#N > σ^*_C:C CC1=C[CH:10]=[C:11](C=C1)N.c1cc[c:22]([cH:23]c1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N)[N:20]=[N+:21]=[c:22]2[cH-:23]cccc2.[Cl-] 10,11=10,20;20,21=21,22;22,23=23
426

---

[H:27][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:28])[H:29])[N+:6]#[N:5])[H:30])[H:31].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[N:10]([H:25])[H:26])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '16\tsigma\t15\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_C:C CC1=C[CH:10]=[C:11](C=C1)N.c1[cH:20][cH:21]c(cc1)[N+]#N.[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N)[cH:20]2[cH-:21]c(ccc2)[N+]#N.[Cl-] 10,11=10,20;20,21=21
426

---

[H:27][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:28])[H:29])[N+:6]#[N:5])[H:30])[H:31].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[N:10]([H:25])[H:26])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '30\tsigma\t15\t2; 16\tpi\t11\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1[N+]#N.CC1=C[CH:10]=[C:11](C=C1)N.[Cl-]>>[H:20][CH:10]1C=C(C=C[C+:11]1N)C.[cH-:23]=cc=c([c:21]=[cH:22])[N+]#N.[Cl-] 10,11=10,20;20,21=21,22;22,23=23
426

---

[H:27][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:28])[H:29])[N+:6]#[N:5])[H:30])[H:31].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[N:10]([H:25])[H:26])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('1\tpi\t2\t2; 7\tpi\t4\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > π_C=C > π^*_N#N C[C:13]1=[CH:12][CH:11]=[C:10](C=C1)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>C[C+:13]1C=C[C:10]([CH:11]=[CH:12]1)(N)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
426

---

[H:27][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:28])[H:29])[N+:6]#[N:5])[H:30])[H:31].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[N:10]([H:25])[H:26])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('9\tpi\t8\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > π^*_N#N CC1=CC=C([CH:11]=[CH:10]1)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=CC=C([CH+:11][CH:10]1[N:20]=[N:21]c2ccccc2)N.[Cl-] 10,11=10,20;20,21=21
426

---

[H:27][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:28])[H:29])[N+:6]#[N:5])[H:30])[H:31].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[N:10]([H:25])[H:26])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('9\tsigma\t4\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
σ_C-C > π^*_N#N C[C:11]1=CC=C(C=[CH:10]1)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>C[C+:11]=CC=C(C=[CH:10][N:20]=[N:21]c1ccccc1)N.[Cl-] 10,11=10,20;20,21=21
426

---

[H:27][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:28])[H:29])[N+:6]#[N:5])[H:30])[H:31].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[N:10]([H:25])[H:26])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('11\tpi\t16\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C-C > π^*_N#N CC1=CC=C(C=C1)N.[cH:10]1[cH:11]cc(cc1)[N+:21]#[N:20].[Cl-]>>[cH+:11]=cc1cc[cH:10][N:20]=[N:21]1.CC1=CC=C(C=C1)N.[Cl-] 10,11=10,20;20,21=21
426

---

[H:27][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:28])[H:29])[N+:6]#[N:5])[H:30])[H:31].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[N:10]([H:25])[H:26])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('11\tsigma\t12\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
σ_C:C > π^*_N#N CC1=CC=C(C=C1)N.[cH:10]1ccc(c[cH:11]1)[N+:21]#[N:20].[Cl-]>>CC1=CC=C(C=C1)N.c1cc2c[cH+:11][cH:10]1[N:20]=[N:21]2.[Cl-] 10,11=10,20;20,21=21
426

---

[H:27][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:28])[H:29])[N+:6]#[N:5])[H:30])[H:31].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[N:10]([H:25])[H:26])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('12\tsigma\t28\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
σ_C-H > π^*_N#N [H:11][c:10]1cccc(c1)[N+:21]#[N:20].CC1=CC=C(C=C1)N.[Cl-]>>[H+:11].CC1=CC=C(C=C1)N.c1c[c:10]2cc(c1)[N:21]=[N:20]2.[Cl-] 10,11=10,20;20,21=21
426

---

[H:27][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:28])[H:29])[N+:6]#[N:5])[H:30])[H:31].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[N:10]([H:25])[H:26])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('16\tsigma\t15\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
σ_C:C > π^*_N#N CC1=CC=C(C=C1)N.c1[cH:10][cH:11]c(cc1)[N+:21]#[N:20].[Cl-]>>CC1=CC=C(C=C1)N.c1c[cH:10]2[cH+:11]c(c1)[N:21]=[N:20]2.[Cl-] 10,11=10,20;20,21=21
426

---

[H:27][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:28])[H:29])[N+:6]#[N:5])[H:30])[H:31].[H:10024][C:10009]1=[C:10008]([C:10001](=[C:10002]([C:10007](=[C:10004]1[C:10003]([H:10018])([H:10019])[H:10020])[H:10021])[H:10022])[N:10010]([H:10025])[H:10026])[H:10023].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[N:10]([H:25])[H:26])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '10023\tsigma\t10008\t2; 10001\tpi\t10002\t2')
π_C=C > π^*_N#N CC1=CC=C(C=C1)N.CC1=C[CH:10]=[C:11](C=C1)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=CC=C(C=C1)N.CC1=C[CH:10]([C+:11](C=C1)N)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC(=C[CH:23]=[C:22]1N)C.CC1=C[CH:10]=[C:11](C=C1)N.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][CH:10]1C=C(C=C[C+:11]1N)C.CC1=C[CH-:23][C:22](=[C:21]=C1)N.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22;22,23=23
427

---

[H:10027][c:10011]1[c:10016]([c:10015]([c:10014]([c:10013]([c:10012]1[H:10028])[H:10029])[N+:10006]#[N:10005])[H:10030])[H:10031].[H:27][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:28])[H:29])[N+:6]#[N:5])[H:30])[H:31].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[N:10]([H:25])[H:26])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('10006\tpi\t10005\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N)[N:20]=[N:21]c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21
π_N#N > π^*_N#N CC1=CC=C(C=C1)N.c1ccc(cc1)[N+:10]#[N:11].c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=CC=C(C=C1)N.c1ccc(cc1)[N:21]=[N:20][N+:10](=[N+:11])c2ccccc2.[Cl-] 10,11=10,20;20,21=21
428

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '1\tsigma\t8\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C-N CC1=C[C@H]([C+:20](C=C1)[NH2:21])/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>CC1=C[C@H]([C+:20](C=C1)[Cl:10])/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[NH2-:21] 10=20;20,21=21
429

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tsigma\t8\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C-N [H:20][C@:21]1(C=C(C=C[C+:22]1[NH2:23])C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C+:22]C=C1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[NH2-:23] 10=20;20,21=21,22;22,23=23
429

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '43\tsigma\t23\t2; 22\tsigma\t21\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1[N+]#N.CC1=C[C@H]([C+](C=C1)N)/N=N/c2ccccc2.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@H]([C+](C=C1)N)/N=N/c2ccccc2.[cH-:23]1[cH]cc[c:21][c:22]1[N+]#N 10=20;20,21=21,22;22,23=23
429

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '40\tsigma\t19\t2; 24\tsigma\t23\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)[N+]#N.CC1=C[C@H]([C+](C=C1)N)/N=N/c2ccccc2.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@H]([C+](C=C1)N)/N=N/c2ccccc2.[cH-:23]1[cH:22][c:21]ccc1[N+]#N 10=20;20,21=21,22;22,23=23
429

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('6\tpi\t5\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@:21]1([CH:11]=[C:10](C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][C:10]1(C=C[C:22](=[C@@:21]([CH+:11]1)/N=N/c2ccccc2)N)C.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
429

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('6\tsigma\t9\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@:21]1(C=[C:10](C=C[C+:22]1N)[CH3:11])/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][C:10]1=C[C@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.[CH3+:11].c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
429

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('14\tsigma\t13\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C:C > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N)C)/N=N/[c:11]2cccc[cH:10]2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][cH:10]1cccc[c+:11]1/N=N/[C@:21]2=[C:22](C=CC(=C2)C)N.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
429

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('24\tsigma\t23\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C:C > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1[cH:10][cH:11]c(cc1)[N+]#N.[Cl-]>>[H:20][cH:10]1cccc([cH+:11]1)[N+]#N.CC1=C[C@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.[Cl-] 10,11=10,20;20,21=21,22
429

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '6\tpi\t5\t2; 2\tsigma\t1\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C=C > σ^*_C-C C[C:20]1=[CH:21][C@@H:22]([C+:23](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>C[C:20](C=C[C:23]N)([CH:21]=[C@H:22]/N=N/c1ccccc1)[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
431

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '29\tsigma\t7\t2; 4\tsigma\t6\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][C:23](=C[C@@H]([C+]1N)/N=N/c2ccccc2)C.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].C[C-:23]=C[C@@H]([C+]([C:21]#[CH:22])N)/N=N/c1ccccc1.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
431

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '30\tsigma\t8\t2; 1\tsigma\t7\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-N > σ^*_C-C [H:20][NH:21][C+:22]1[CH:23]=CC(=C[C@@H]1/N=N/c2ccccc2)C.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC(=C[C@@H]([C+:22]=[NH:21])/N=N/c1ccccc1)C=[CH-:23].c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
431

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '4\tpi\t7\t2; 1\tsigma\t2\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C=C > σ^*_C-C CC1=C[C@@H:23]([C+:22]([CH:21]=[CH:20]1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>CC(=C[C@H-:23]/N=N/c1ccccc1)[CH:20]([CH:21]=[C+:22]N)[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
431

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 11\tpi\t12\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > π^*_N=N [H:20][C@@:21]1(C=C(C=C[C+]1N)C)/[N:22]=[N:23]/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[N:22][N-:23]c2ccccc2)[C+](C=C1)N.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
431

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '15\tsigma\t16\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C:C CC1=C[C@@H]([C+](C=C1)N)/N=N/c2cc[cH:21][cH:20]c2.c1ccc(cc1)[N+]#N.[Cl-:10]>>CC1=C[C@@H]([C+](C=C1)N)/N=N/c2cc[cH-:21][cH:20](c2)[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21
431

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '16\tsigma\t37\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C-H [H:21][c:20]1ccc(cc1)/N=N/[C@H]2C=C(C=C[C+]2N)C.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H-:21].CC1=C[C@@H]([C+](C=C1)N)/N=N/c2cc[c:20](cc2)[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21
431

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '40\tsigma\t19\t2; 20\tpi\t21\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc([cH:23][cH:22]1)[N+]#N.CC1=C[C@@H]([C+](C=C1)N)/N=N/c2ccccc2.[Cl-:10]>>[H:20][Cl:10].[cH-:23]=c(c=c[c:21]=[cH:22])[N+]#N.CC1=C[C@@H]([C+](C=C1)N)/N=N/c2ccccc2 10=20;20,21=21,22;22,23=23
431

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '24\tpi\t19\t2; 20\tsigma\t41\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][cH:20]cc(c1)[N+]#N.CC1=C[C@@H]([C+](C=C1)N)/N=N/c2ccccc2.[Cl-:10]>>[H-:23].[cH:21]=[c:22]c=c(c=[cH:20][Cl:10])[N+]#N.CC1=C[C@@H]([C+](C=C1)N)/N=N/c2ccccc2 10=20;20,21=21,22;22,23=23
431

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('6\tsigma\t9\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@@:21]1(C=[C:10](C=C[C+:22]1N)[CH3:11])/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][C:10]1=C[C@@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.[CH3+:11].c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
431

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('11\tsp2\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_N > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N)C)/[N:10]=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20]/[N+:10](=N\c1ccccc1)/[C@@:21]2=[C:22](C=CC(=C2)C)N.c1ccc(cc1)[N+]#N.[Cl-] 10=20;20,21=21,22
431

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('23\tsigma\t24\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C:C > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1[cH:11][cH:10]c(cc1)[N+]#N.[Cl-]>>[H:20][cH:10]1[cH+:11]cccc1[N+]#N.CC1=C[C@@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.[Cl-] 10,11=10,20;20,21=21,22
431

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('30\tsigma\t8\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_H-N > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1[NH:11][H:10])C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:10][H:20].CC1=C[C@@:21](=[C:22](C=C1)[NH+:11])/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
431

---

[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('42\tsigma\t21\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][c:11]1ccccc1[N+]#N.[H:20][C@@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.[Cl-]>>[H:20][H:10].CC1=C[C@@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc([c+:11]c1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
431

---

[H:10037][c:10016]1[c:10017]([c:10018]([c:10013]([c:10014]([c:10015]1[H:10036])[H:10035])/[N:10012]=[N:10011]/[C@:10002]2([C:10005](=[C:10006]([C:10004](=[C:10007]([C+:10001]2[N:10008]([H:10030])[H:10031])[H:10029])[H:10028])[C:10009]([H:10032])([H:10033])[H:10034])[H:10027])[H:10003])[H:10039])[H:10038].[H:37][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:36])[H:35])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([H:30])[H:31])[H:29])[H:28])[C:9]([H:32])([H:33])[H:34])[H:27])[H:3])[H:39])[H:38].[H:40][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:41])[H:42])[N+:25]#[N:26])[H:43])[H:44].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10012\tpi\t10011\t2; 10002\tsigma\t10001\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.CC1=C[C@@H]([C+](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@H]([C+](C=C1)N)/N=N/c2ccccc2.CC1=C[C@@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C-C > π_N=N > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N)C)/N=N/c2ccccc2.CC1=C[C@@H:12]([C+:13](C=C1)N)/[N:11]=[N:10]/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][N:10](c1ccccc1)[N:11]=[C@@H:12]C=C(C)C=C[C+2:13]N.CC1=C[C@@:21](=[C:22](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22
432

---

[H:29][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:30])[H:31])[N+:6]#[N:5])[H:32])[H:33].[H:25][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:19])([H:20])[H:21])[H:22])[H:23])[O:10][C:11]([H:26])([H:27])[H:28])[H:24].[Cl-:18]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '7\tsigma\t22\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)OC.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)OC)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_C-H [H:21][C:20]1=C(C=C[C:11](=[CH:10]1)OC)C.c1ccc(cc1)[N+]#N.[Cl-]>>[H-:21].CC1=[C:20]=[CH:10][C+:11](C=C1)OC.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21
433

---

[H:29][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:30])[H:31])[N+:6]#[N:5])[H:32])[H:33].[H:25][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:19])([H:20])[H:21])[H:22])[H:23])[O:10][C:11]([H:26])([H:27])[H:28])[H:24].[Cl-:18]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '31\tsigma\t14\t2; 13\tsigma\t12\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)OC.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)OC)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1[N+]#N.CC1=C[CH:10]=[C:11](C=C1)OC.[Cl-]>>[H:20][CH:10]1C=C(C=C[C+:11]1OC)C.[cH-:23]1[cH]cc([c:21][cH:22]1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22;22,23=23
433

---

[H:29][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:30])[H:31])[N+:6]#[N:5])[H:32])[H:33].[H:25][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:19])([H:20])[H:21])[H:22])[H:23])[O:10][C:11]([H:26])([H:27])[H:28])[H:24].[Cl-:18]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '29\tsigma\t12\t2; 17\tsigma\t16\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)OC.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)OC)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)[N+]#N.CC1=C[CH:10]=[C:11](C=C1)OC.[Cl-]>>[H:20][CH:10]1C=C(C=C[C+:11]1OC)C.[cH-:23]1[cH:22][c:21]ccc1[N+]#N.[Cl-] 10,11=10,20;20,21=21,22;22,23=23
433

---

[H:29][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:30])[H:31])[N+:6]#[N:5])[H:32])[H:33].[H:25][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:19])([H:20])[H:21])[H:22])[H:23])[O:10][C:11]([H:26])([H:27])[H:28])[H:24].[Cl-:18]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '25\tsigma\t9\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)OC.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)OC)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C [H:20][C:21]1=C[C:11](=[CH:10]C=C1C)OC.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][CH:10]1C=C([C-:21]=C[C+:11]1OC)C.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21
433

---

[H:29][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:30])[H:31])[N+:6]#[N:5])[H:32])[H:33].[H:25][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:19])([H:20])[H:21])[H:22])[H:23])[O:10][C:11]([H:26])([H:27])[H:28])[H:24].[Cl-:18]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('8\tpi\t9\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)OC.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)OC)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > π^*_N#N CC1=CC=C([CH:10]=[CH:11]1)OC.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=CC=C([CH:10]([CH+:11]1)[N:20]=[N:21]c2ccccc2)OC.[Cl-] 10,11=10,20;20,21=21
433

---

[H:29][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:30])[H:31])[N+:6]#[N:5])[H:32])[H:33].[H:25][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:19])([H:20])[H:21])[H:22])[H:23])[O:10][C:11]([H:26])([H:27])[H:28])[H:24].[Cl-:18]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('12\tpi\t17\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)OC.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)OC)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C-C > π^*_N#N CC1=CC=C(C=C1)OC.[cH:10]1[cH:11]cc(cc1)[N+:21]#[N:20].[Cl-]>>[cH+:11]=cc1cc[cH:10][N:20]=[N:21]1.CC1=CC=C(C=C1)OC.[Cl-] 10,11=10,20;20,21=21
433

---

[H:29][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:30])[H:31])[N+:6]#[N:5])[H:32])[H:33].[H:25][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:19])([H:20])[H:21])[H:22])[H:23])[O:10][C:11]([H:26])([H:27])[H:28])[H:24].[Cl-:18]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('14\tsigma\t15\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)OC.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)OC)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
σ_C:C > π^*_N#N CC1=CC=C(C=C1)OC.c1cc[c:11]([cH:10]c1)[N+:21]#[N:20].[Cl-]>>CC1=CC=C(C=C1)OC.c1cc[c+:11]2[cH:10](c1)[N:20]=[N:21]2.[Cl-] 10,11=10,20;20,21=21
433

---

[H:29][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:30])[H:31])[N+:6]#[N:5])[H:32])[H:33].[H:25][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:19])([H:20])[H:21])[H:22])[H:23])[O:10][C:11]([H:26])([H:27])[H:28])[H:24].[Cl-:18]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('16\tpi\t15\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)OC.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)OC)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C-C > π^*_N#N CC1=CC=C(C=C1)OC.c1c[cH:10][c:11](cc1)[N+:21]#[N:20].[Cl-]>>CC1=CC=C(C=C1)OC.c1cc[c+:11][N:21]=[N:20][cH:10]c1.[Cl-] 10,11=10,20;20,21=21
433

---

[H:29][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:30])[H:31])[N+:6]#[N:5])[H:32])[H:33].[H:25][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:19])([H:20])[H:21])[H:22])[H:23])[O:10][C:11]([H:26])([H:27])[H:28])[H:24].[Cl-:18]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('30\tsigma\t13\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)OC.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)OC)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
σ_H-C > π^*_N#N [H:10][c:11]1cccc(c1)[N+:21]#[N:20].CC1=CC=C(C=C1)OC.[Cl-]>>[H:10][N:20]=[N:21]c1ccc[c+:11]c1.CC1=CC=C(C=C1)OC.[Cl-] 10,11=10,20;20,21=21
433

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '6\tpi\t5\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C=C C[C:20]1=[CH:21][C@H]([C+](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>C[C:20]1([CH-:21][C@H]([C+](C=C1)OC)/N=N/c2ccccc2)[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21
436

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '28\tsigma\t5\t2; 6\tsigma\t11\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[C:22](C=C[C+]([C@@H]1/N=N/c2ccccc2)OC)[CH3:23].c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].[CH3-:23].CO[C+]1C=C[C:22]#[C:21][C@H]1/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
436

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '41\tsigma\t19\t2; 14\tsigma\t15\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1/N=N/[C@@H]2C=C(C=C[C+]2OC)C.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@H]([C+](C=C1)OC)/N=N/[c:22]2[cH-:23]ccc[c:21]2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
436

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '20\tsigma\t21\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C:C CC1=C[C@H]([C+](C=C1)OC)/N=N/c2ccccc2.[cH:20]1ccc(c[cH:21]1)[N+]#N.[Cl-:10]>>CC1=C[C@H]([C+](C=C1)OC)/N=N/c2ccccc2.[cH-:21]1cc(cc[cH:20]1[Cl:10])[N+]#N 10=20;20,21=21
436

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '22\tsigma\t23\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C:C CC1=C[C@H]([C+](C=C1)OC)/N=N/c2ccccc2.c1cc[c:21]([cH:20]c1)[N+]#N.[Cl-:10]>>CC1=C[C@H]([C+](C=C1)OC)/N=N/c2ccccc2.c1cc[c-:21]([cH:20](c1)[Cl:10])[N+]#N 10=20;20,21=21
436

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '22\tsigma\t44\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C-H [H:21][c:20]1ccccc1[N+]#N.CC1=C[C@H]([C+](C=C1)OC)/N=N/c2ccccc2.[Cl-:10]>>[H-:21].CC1=C[C@H]([C+](C=C1)OC)/N=N/c2ccccc2.c1cc[c:20](c(c1)[N+]#N)[Cl:10] 10=20;20,21=21
436

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('23\tpi\t24\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_C-C > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1c[cH:11][c:10](cc1)[N+]#N.[Cl-]>>[H:20][c:10](=cc=cc=[cH+:11])[N+]#N.CC1=C[C@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.[Cl-] 10,11=10,20;20,21=21,22
436

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('24\tsigma\t25\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C:C > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1[cH:11][cH:10]c(cc1)[N+]#N.[Cl-]>>[H:20][cH:10]1[cH+:11]cccc1[N+]#N.CC1=C[C@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.[Cl-] 10,11=10,20;20,21=21,22
436

---

[H:10039][c:10017]1[c:10018]([c:10019]([c:10014]([c:10015]([c:10016]1[H:10038])[H:10037])/[N:10013]=[N:10012]/[C@@:10002]2([C:10005](=[C:10006]([C:10004](=[C:10007]([C+:10001]2[O:10008][C:10009]([H:10031])([H:10032])[H:10033])[H:10030])[H:10029])[C:10011]([H:10034])([H:10035])[H:10036])[H:10028])[H:10003])[H:10041])[H:10040].[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10006\tpi\t10005\t2; 10002\tsigma\t10003\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.CC1=C[C@H]([C+](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@H]([C+](C=C1)OC)/N=N/c2ccccc2.CC1=C[C@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C@:12]1([CH:11]=[C:10](C=C[C+]1OC)C)/N=N/c2ccccc2.[H:20][C@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H+:13].[H:20][C:10]1(C=C[C+]([C@@:12](=[CH:11]1)/N=N/c2ccccc2)OC)C.CC1=C[C@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22
437

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '13\tpi\t12\t2; 2\tsigma\t3\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_N=N > σ^*_C-H [H:23][C@@:22]1(C=C(C=C[C+]1OC)C)/[N:21]=[N:20]/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H-:23].CC1=C[C@@:22](=[N:21][N:20](c2ccccc2)[Cl:10])[C+](C=C1)OC.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
438

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '28\tsigma\t5\t2; 2\tsigma\t1\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C-C [H:20][C:21]1=C(C=C[C+:23]([C@H:22]1/N=N/c2ccccc2)OC)C.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC(=[C:21]=[C@H:22]/N=N/c1ccccc1)C=C[C:23]OC.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
438

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '34\tsigma\t11\t2; 6\tpi\t5\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > π^*_C=C [H:20][CH2:21][C:22]1=[CH:23][C@@H]([C+](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CO[C+]1C=C[C:22](=[CH2:21])[CH-:23][C@@H]1/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
438

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '4\tpi\t7\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C=C CC1=C[C@@H]([C+]([CH:21]=[CH:20]1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>CC1=C[C@@H]([C+]([CH-:21][CH:20]1[Cl:10])OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21
438

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '16\tpi\t15\t2; 14\tsigma\t13\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C-C > σ^*_C-N CC1=C[C@@H]([C+](C=C1)OC)/N=[N:23]/[c:22]2ccc[cH:20][cH:21]2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[cH:21]=[c:22]c=cc=[cH:20][Cl:10].CC1=C[C@@H]([C+](C=C1)OC)N=[N-:23].c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
438

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '38\tsigma\t16\t2; 15\tsigma\t14\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)/N=N/[C@H]2C=C(C=C[C+]2OC)C.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@H]([C+](C=C1)OC)/N=N/[c-:23]2[cH]cc[c:21][cH:22]2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
438

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '16\tsigma\t17\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C:C CC1=C[C@@H]([C+](C=C1)OC)/N=N/c2cc[cH:21][cH:20]c2.c1ccc(cc1)[N+]#N.[Cl-:10]>>CC1=C[C@@H]([C+](C=C1)OC)/N=N/c2cc[cH-:21][cH:20](c2)[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21
438

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '16\tsigma\t38\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C-H [H:21][c:20]1cccc(c1)/N=N/[C@H]2C=C(C=C[C+]2OC)C.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H-:21].CC1=C[C@@H]([C+](C=C1)OC)/N=N/c2ccc[c:20](c2)[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21
438

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '18\tsigma\t19\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C:C CC1=C[C@@H]([C+](C=C1)OC)/N=N/c2[cH:21][cH:20]ccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>CC1=C[C@@H]([C+](C=C1)OC)/N=N/c2[cH-:21][cH:20](ccc2)[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21
438

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '39\tsigma\t17\t2; 18\tsigma\t19\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)/N=N/[C@H]2C=C(C=C[C+]2OC)C.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@H]([C+](C=C1)OC)/N=N/[c]2[cH-:23][cH:22][c:21]cc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
438

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '17\tpi\t18\t2; 19\tpi\t14\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C-C > π^*_C-C CC1=C[C@@H]([C+](C=C1)OC)/N=N/[c:23]2[cH:22][cH:21][cH:20]cc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[cH:21]=[cH:22].CC1=C[C@@H]([C+](C=C1)OC)/N=N/[c-:23]=cc=[cH:20][Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
438

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '20\tpi\t25\t2; 24\tpi\t23\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C-C > π^*_C-C CC1=C[C@@H]([C+](C=C1)OC)/N=N/c2ccccc2.[cH:20]1[cH:21][cH:22][c:23](cc1)[N+]#N.[Cl-:10]>>[cH:21]=[cH:22].CC1=C[C@@H]([C+](C=C1)OC)/N=N/c2ccccc2.c(=[cH:20][Cl:10])c=[c-:23][N+]#N 10=20;20,21=21,22;22,23=23
438

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '38\tsigma\t16\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C [H:20][c:21]1cccc(c1)/N=N/[C@H]2C=C(C=C[C+]2OC)C.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@H]([C+](C=C1)OC)/N=N/c2ccc[c-:21]c2.c1ccc(cc1)[N+]#N 10=20;20,21=21
438

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '43\tsigma\t21\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C [H:20][c:21]1cccc(c1)[N+]#N.CC1=C[C@@H]([C+](C=C1)OC)/N=N/c2ccccc2.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@H]([C+](C=C1)OC)/N=N/c2ccccc2.c1c[c-:21]cc(c1)[N+]#N 10=20;20,21=21
438

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('13\tsp2\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_N > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=[N:10]/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20]/[N+:10](=N\[C@@:21]1=[C:22](C=CC(=C1)C)OC)/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-] 10=20;20,21=21,22
438

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('20\tsigma\t21\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C:C > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.[cH:10]1ccc(c[cH:11]1)[N+]#N.[Cl-]>>[H:20][cH:10]1ccc(c[cH+:11]1)[N+]#N.CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.[Cl-] 10,11=10,20;20,21=21,22
438

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('22\tpi\t21\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_C-C > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc([cH:10][cH:11]1)[N+]#N.[Cl-]>>[H:20][cH:10]=c(c=cc=[cH+:11])[N+]#N.CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.[Cl-] 10,11=10,20;20,21=21,22
438

---

[H:39][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:38])[H:37])/[N:13]=[N:12]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][C:9]([H:31])([H:32])[H:33])[H:30])[H:29])[C:11]([H:34])([H:35])[H:36])[H:28])[H:3])[H:41])[H:40].[H:42][c:20]1[c:25]([c:24]([c:23]([c:22]([c:21]1[H:43])[H:44])[N+:26]#[N:27])[H:45])[H:46].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('25\tsigma\t24\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C:C > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1OC)C)/N=N/c2ccccc2.c1[cH:10][cH:11]c(cc1)[N+]#N.[Cl-]>>[H:20][cH:10]1cccc([cH+:11]1)[N+]#N.CC1=C[C@@:21](=[C:22](C=C1)OC)/N=N/c2ccccc2.[Cl-] 10,11=10,20;20,21=21,22
438

---

[H:26][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:27])[H:28])[N+:6]#[N:5])[H:29])[H:30].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[O:10][H:25])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '9\tsigma\t4\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)O.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)O)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_C-C C[C:21]1=C[CH:10]=[C:11](C=[CH:20]1)O.c1ccc(cc1)[N+]#N.[Cl-]>>C[C-:21]=C[CH:10]1[CH:20]=C[C+:11]1O.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21
440

---

[H:26][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:27])[H:28])[N+:6]#[N:5])[H:29])[H:30].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[O:10][H:25])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '10\tsigma\t25\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)O.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)O)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_O-H [H:21][O:20][C:11]1=[CH:10]C=C(C=C1)C.c1ccc(cc1)[N+]#N.[Cl-]>>[H-:21].CC1=C[CH:10]2[C+:11]([O:20]2)C=C1.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21
440

---

[H:26][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:27])[H:28])[N+:6]#[N:5])[H:29])[H:30].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[O:10][H:25])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '14\tpi\t15\t2; 16\tsigma\t30\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)O.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)O)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)[N+]#N.CC1=C[CH:10]=[C:11](C=C1)O.[Cl-]>>[H-:23].[cH:21]=[c:22]c=cc=[c:20]([CH:10]1C=C(C=C[C+:11]1O)C)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22;22,23=23
440

---

[H:26][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:27])[H:28])[N+:6]#[N:5])[H:29])[H:30].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[O:10][H:25])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '15\tpi\t14\t2; 6\tpi\t5\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)O.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)O)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > π^*_C-C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)O.c1c[cH:20][c:21](cc1)[N+:22]#[N:23].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)O)[cH:20]=cc=cc=[c:21]=[N+:22]=[N-:23].[Cl-] 10,11=10,20;20,21=21,22;22,23=23
440

---

[H:26][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:27])[H:28])[N+:6]#[N:5])[H:29])[H:30].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[O:10][H:25])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('1\tpi\t2\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)O.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)O)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > π^*_N#N CC1=C[CH:11]=[C:10](C=C1)O.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH+:11][C:10](C=C1)([N:20]=[N:21]c2ccccc2)O.[Cl-] 10,11=10,20;20,21=21
440

---

[H:26][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:27])[H:28])[N+:6]#[N:5])[H:29])[H:30].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[O:10][H:25])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('11\tpi\t16\t2; 15\tpi\t14\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)O.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)O)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C-C > π_C-C > π^*_N#N CC1=CC=C(C=C1)O.[cH:10]1[cH:11][cH:12][c:13](cc1)[N+:21]#[N:20].[Cl-]>>[cH:11]=[cH:12].CC1=CC=C(C=C1)O.c1c[c+:13][N:21]=[N:20][cH:10]1.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
440

---

[H:26][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:27])[H:28])[N+:6]#[N:5])[H:29])[H:30].[H:10024][C:10009]1=[C:10008]([C:10001](=[C:10002]([C:10007](=[C:10004]1[C:10003]([H:10018])([H:10019])[H:10020])[H:10021])[H:10022])[O:10010][H:10025])[H:10023].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[O:10][H:25])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '10004\tpi\t10007\t2; 10002\tpi\t10001\t2')
π_C=C > π^*_N#N CC1=CC=C(C=C1)O.CC1=C[CH:10]=[C:11](C=C1)O.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=CC=C(C=C1)O.CC1=C[CH:10]([C+:11](C=C1)O)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > π^*_C=C > π^*_C=C C[C:20]1=[CH:21][CH:22]=[C:23](C=C1)O.CC1=C[CH:10]=[C:11](C=C1)O.c1ccc(cc1)[N+]#N.[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)O)[C:20]2(C=C[C-:23]([CH:22]=[CH:21]2)O)C.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22;22,23=23
441

---

[H:26][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:27])[H:28])[N+:6]#[N:5])[H:29])[H:30].[H:10024][C:10009]1=[C:10008]([C:10001](=[C:10002]([C:10007](=[C:10004]1[C:10003]([H:10018])([H:10019])[H:10020])[H:10021])[H:10022])[O:10010][H:10025])[H:10023].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[O:10][H:25])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '10021\tsigma\t10007\t2; 10002\tpi\t10001\t2')
π_C=C > π^*_N#N CC1=CC=C(C=C1)O.CC1=C[CH:10]=[C:11](C=C1)O.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=CC=C(C=C1)O.CC1=C[CH:10]([C+:11](C=C1)O)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > π^*_C=C [H:20][C:21]1=C(C=C[C:23](=[CH:22]1)O)C.CC1=C[CH:10]=[C:11](C=C1)O.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][CH:10]1C=C(C=C[C+:11]1O)C.CC1=[C:21]=[CH:22][C-:23](C=C1)O.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22;22,23=23
441

---

[H:10026][c:10011]1[c:10016]([c:10015]([c:10014]([c:10013]([c:10012]1[H:10027])[H:10028])[N+:10006]#[N:10005])[H:10029])[H:10030].[H:26][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:27])[H:28])[N+:6]#[N:5])[H:29])[H:30].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[O:10][H:25])[H:23].[Cl-:17]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('10005\tsp\tNone\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)O)[N:20]=[N:21]c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21
n_N > π^*_N#N CC1=CC=C(C=C1)O.c1ccc(cc1)[N+]#[N:10].c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=CC=C(C=C1)O.c1ccc(cc1)[N:21]=[N:20][N+:10]#[N+]c2ccccc2.[Cl-] 10=20;20,21=21
442

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C-C CC1=C[C@H:20]([C+:21](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>CC(=C[C@H:20](/N=N/c1ccccc1)[Cl:10])C=C[C:21]O.c1ccc(cc1)[N+]#N 10=20;20,21=21
443

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '6\tpi\t5\t2; 2\tsigma\t1\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C=C > σ^*_C-C C[C:20]1=[CH:21][C@H:22]([C+:23](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>C[C:20](C=C[C:23]O)([CH:21]=[C@@H:22]/N=N/c1ccccc1)[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
443

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '29\tsigma\t7\t2; 1\tsigma\t2\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C-C [H:20][C:21]1=CC(=C[C@H:23]([C+:22]1O)/N=N/c2ccccc2)C.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC(=C[C@@H-:23]/N=N/c1ccccc1)C=[C:21]=[C+:22]O.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
443

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '5\tpi\t6\t2; 9\tsigma\t31\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C=C > σ^*_C-H [H:23][CH2:22][C:21]1=[CH:20][C@H]([C+](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H-:23].[CH2:22]=[C:21]1C=C[C+]([C@@H]([CH:20]1[Cl:10])/N=N/c2ccccc2)O.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
443

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '18\tpi\t13\t2; 14\tpi\t15\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C-C > π^*_C-C CC1=C[C@H]([C+](C=C1)O)/N=N/[c:21]2[cH:20]cc[cH:23][cH:22]2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[cH-:23]=cc=[cH:20][Cl:10].[cH:22]=[c:21]/N=N/[C@@H]1C=C(C=C[C+]1O)C.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
443

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '15\tsigma\t16\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C:C CC1=C[C@H]([C+](C=C1)O)/N=N/c2cc[cH:21][cH:20]c2.c1ccc(cc1)[N+]#N.[Cl-:10]>>CC1=C[C@H]([C+](C=C1)O)/N=N/c2cc[cH-:21][cH:20](c2)[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21
443

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '18\tpi\t13\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C-C CC1=C[C@H]([C+](C=C1)O)/N=N/[c:21]2[cH:20]cccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>CC1=C[C@H]([C+](C=C1)O)/N=N/[c-:21]=cc=cc=[cH:20][Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21
443

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '35\tsigma\t15\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C [H:20][c:21]1cccc(c1)/N=N/[C@@H]2C=C(C=C[C+]2O)C.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@H]([C+](C=C1)O)/N=N/c2ccc[c-:21]c2.c1ccc(cc1)[N+]#N 10=20;20,21=21
443

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tpi\t7\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=C([CH:10]=[CH:11][C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][CH:10]1[CH+:11][C:22](=[C@@:21](C=C1C)/N=N/c2ccccc2)O.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
443

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('11\tpi\t12\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_N=N > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1O)C)/[N:10]=[N:11]/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][N:10]([C@:21]1=[C:22](C=CC(=C1)C)O)[N+:11]c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
443

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('11\tpi\t12\t2; 13\tpi\t18\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_C-C > π_N=N > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1O)C)/[N:10]=[N:11]/[c:12]2[cH:13]cccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][N:10]([C@:21]1=[C:22](C=CC(=C1)C)O)[N:11]=[c:12]=cc=cc=[cH+:13].c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22
443

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('26\tpi\t25\t2; 22\tsigma\t21\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C:C > π_N#N > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1cc[c:12]([cH:13]c1)[N+:11]#[N:10].[Cl-]>>[H:20][N:10]=[N+:11]=[c:12]1cccc[cH+:13]1.CC1=C[C@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22
443

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('39\tsigma\t19\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][c:11]1ccc(cc1)[N+]#N.[H:20][C@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.[Cl-]>>[H:20][H:10].CC1=C[C@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1cc(cc[c+:11]1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
443

---

[H:10036][c:10016]1[c:10017]([c:10018]([c:10013]([c:10014]([c:10015]1[H:10035])[H:10034])/[N:10012]=[N:10011]/[C@@:10002]2([C:10005](=[C:10006]([C:10004](=[C:10007]([C+:10001]2[O:10008][H:10030])[H:10029])[H:10028])[C:10009]([H:10031])([H:10032])[H:10033])[H:10027])[H:10003])[H:10038])[H:10037].[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10003\tsigma\t10002\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.CC1=C[C@H]([C+](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@H]([C+](C=C1)O)/N=N/c2ccccc2.CC1=C[C@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C@:11]1(C=C(C=C[C+]1O)C)/N=N/c2ccccc2.[H:20][C@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:10][H:20].CC1=C[C@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.CC1=C[C@+:11]([C+](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
444

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '6\tpi\t5\t2; 2\tsigma\t1\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C=C > σ^*_C-C C[C:20]1=[CH:21][C@@H:22]([C+:23](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>C[C:20](C=C[C:23]O)([CH:21]=[C@H:22]/N=N/c1ccccc1)[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
445

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '29\tsigma\t7\t2; 4\tsigma\t28\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C-H [H:23][C:22]1=[C:21]([C+]([C@H](C=C1C)/N=N/c2ccccc2)O)[H:20].c1ccc(cc1)[N+]#N.[Cl-:10]>>[H-:23].[H:20][Cl:10].CC1=C[C@@H]([C+]([C:21]#[C:22]1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
445

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '29\tsigma\t7\t2; 1\tsigma\t2\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C-C [H:20][C:21]1=CC(=C[C@@H:23]([C+:22]1O)/N=N/c2ccccc2)C.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC(=C[C@H-:23]/N=N/c1ccccc1)C=[C:21]=[C+:22]O.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
445

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '24\tpi\t19\t2; 20\tpi\t21\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C-C > π^*_C-C CC1=C[C@@H]([C+](C=C1)O)/N=N/c2ccccc2.[cH:21]1[cH:20]cc([cH:23][cH:22]1)[N+]#N.[Cl-:10]>>[cH-:23]=c(c=[cH:20][Cl:10])[N+]#N.[cH:21]=[cH:22].CC1=C[C@@H]([C+](C=C1)O)/N=N/c2ccccc2 10=20;20,21=21,22;22,23=23
445

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '26\tpi\t25\t2; 22\tpi\t23\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_N#N > π^*_C-C CC1=C[C@@H]([C+](C=C1)O)/N=N/c2ccccc2.c1c[cH:23][c:22](cc1)[N+:21]#[N:20].[Cl-:10]>>[cH-:23]=cc=cc=[c:22]=[N+:21]=[N:20][Cl:10].CC1=C[C@@H]([C+](C=C1)O)/N=N/c2ccccc2 10=20;20,21=21,22;22,23=23
445

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '23\tpi\t22\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C-C CC1=C[C@@H]([C+](C=C1)O)/N=N/c2ccccc2.c1c[cH:20][c:21](cc1)[N+]#N.[Cl-:10]>>CC1=C[C@@H]([C+](C=C1)O)/N=N/c2ccccc2.c(=cc=[c-:21][N+]#N)c=[cH:20][Cl:10] 10=20;20,21=21
445

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '25\tpi\t26\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_N#N CC1=C[C@@H]([C+](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+:20]#[N:21].[Cl-:10]>>CC1=C[C@@H]([C+](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+:20](=[N-:21])[Cl:10] 10=20;20,21=21
445

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('12\tpi\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_N=N > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1O)C)/[N:11]=[N:10]/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][N:10](c1ccccc1)[N+:11][C@@:21]2=[C:22](C=CC(=C2)C)O.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
445

---

[H:36][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:35])[H:34])/[N:12]=[N:11]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[O:8][H:30])[H:29])[H:28])[C:9]([H:31])([H:32])[H:33])[H:27])[H:3])[H:38])[H:37].[H:39][c:19]1[c:24]([c:23]([c:22]([c:21]([c:20]1[H:40])[H:41])[N+:25]#[N:26])[H:42])[H:43].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('16\tsigma\t15\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)O)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C:C > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1O)C)/N=N/c2cc[cH:10][cH:11]c2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][cH:10]1ccc(c[cH+:11]1)/N=N/[C@@:21]2=[C:22](C=CC(=C2)C)O.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
445

---

[H:15][c:3]1[c:10]([c:9]([c:8]([c:7]([c:4]1[H:16])[H:17])[N+:6]#[N:5])[H:18])[H:19].[H:20][C:11]1=[C:12]([O:13][C:2](=[C:1]1[H:23])[H:22])[H:21].[Cl-:14]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '19\tsigma\t10\t2; 3\tsigma\t15\t2')
π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CO[CH:10]=[CH:11]1.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH+:11]C=CO2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > σ^*_C-H [H:23][c:22]1ccc(c[c:21]1[H:20])[N+]#N.C1=CO[CH:10]=[CH:11]1.[Cl-]>>[H-:23].[H:20][CH:10]1[CH+:11]C=CO1.c1cc(c[c:21][c:22]1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22;22,23=23
447

---

[H:15][c:3]1[c:10]([c:9]([c:8]([c:7]([c:4]1[H:16])[H:17])[N+:6]#[N:5])[H:18])[H:19].[H:20][C:11]1=[C:12]([O:13][C:2](=[C:1]1[H:23])[H:22])[H:21].[Cl-:14]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '8\tsigma\t7\t2')
π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CO[CH:10]=[CH:11]1.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH+:11]C=CO2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_C:C c1cc[c:20]([cH:21]c1)[N+]#N.C1=CO[CH:10]=[CH:11]1.[Cl-]>>[cH-:21]1cccc[c:20]1([CH:10]2[CH+:11]C=CO2)[N+]#N.[Cl-] 10,11=10,20;20,21=21
447

---

[H:15][c:3]1[c:10]([c:9]([c:8]([c:7]([c:4]1[H:16])[H:17])[N+:6]#[N:5])[H:18])[H:19].[H:20][C:11]1=[C:12]([O:13][C:2](=[C:1]1[H:23])[H:22])[H:21].[Cl-:14]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('13\tsigma\t12\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CO[CH:10]=[CH:11]1.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH+:11]C=CO2.[Cl-] 10,11=10,20;20,21=21
σ_O-C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=[CH:11][O:10]C=C1.[Cl-]>>[CH+:11]=CC=C[O:10][N:20]=[N:21]c1ccccc1.[Cl-] 10,11=10,20;20,21=21
447

---

[H:10015][c:10003]1[c:10010]([c:10009]([c:10008]([c:10007]([c:10004]1[H:10016])[H:10017])[N+:10006]#[N:10005])[H:10018])[H:10019].[H:15][c:3]1[c:10]([c:9]([c:8]([c:7]([c:4]1[H:16])[H:17])[N+:6]#[N:5])[H:18])[H:19].[H:20][C:11]1=[C:12]([O:13][C:2](=[C:1]1[H:23])[H:22])[H:21].[Cl-:14]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('10006\tsigma\t10008\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+:21]#[N:20].C1=CO[CH:10]=[CH:11]1.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH+:11]C=CO2.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21
σ_N-C > π^*_N#N c1cc[c:11](cc1)[N+:10]#N.c1ccc(cc1)[N+:21]#[N:20].C1=COC=C1.[Cl-]>>c1cc[c+:11]cc1.c1ccc(cc1)[N:21]=[N:20][N+:10]#N.C1=COC=C1.[Cl-] 10,11=10,20;20,21=21
449

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '25\tsigma\t4\t2; 1\tsigma\t2\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C-C [H:20][C:21]1=CO[C@H:23]([CH+:22]1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].[CH+:22]=[C:21]=CO[C@H-:23]/N=N/c1ccccc1.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
450

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '24\tsigma\t1\t2; 4\tpi\t5\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > π^*_C=C [H:20][C+:21]1[CH:22]=[CH:23]O[C@H]1/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@H]2[C+:21]=[CH:22][CH-:23]O2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
450

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '5\tpi\t4\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C=C c1ccc(cc1)/N=N/[C@H]2[CH+][CH:21]=[CH:20]O2.c1ccc(cc1)[N+]#N.[Cl-:10]>>c1ccc(cc1)/N=N/[C@H]2[CH+][CH-:21][CH:20](O2)[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21
450

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '4\tpi\t5\t2; 6\tsigma\t2\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C=C > σ^*_O-C c1ccc(cc1)/N=N/[C@H:23]2[CH+][CH:20]=[CH:21][O:22]2.c1ccc(cc1)[N+]#N.[Cl-:10]>>c1ccc(cc1)/N=N/[C@@H-:23][CH+][CH:20]([CH:21]=[O:22])[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
450

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '17\tsigma\t16\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C:C c1ccc(cc1)/N=N/[C@H]2[CH+]C=CO2.[cH:21]1ccc(c[cH:20]1)[N+]#N.[Cl-:10]>>[cH-:21]1ccc(c[cH:20]1[Cl:10])[N+]#N.c1ccc(cc1)/N=N/[C@H]2[CH+]C=CO2 10=20;20,21=21
450

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '32\tsigma\t16\t2; 21\tsigma\t20\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)[N+]#N.c1ccc(cc1)/N=N/[C@H]2[CH+]C=CO2.[Cl-:10]>>[H:20][Cl:10].[cH-:23]1[cH:22][c:21]ccc1[N+]#N.c1ccc(cc1)/N=N/[C@H]2[CH+]C=CO2 10=20;20,21=21,22;22,23=23
450

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('5\tsigma\t6\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C-O > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=[CH:10][O:11]1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][CH:10]=C[CH:22]=[C@:21](/N=N/c1ccccc1)[O+:11].c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
450

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('15\tpi\t9\t2; 8\tsp2\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_N > π_C-C > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CO1)/N=[N:12]/[c:11]2[cH:10]cccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][cH:10]=cc=cc=[c:11]=[N+:12]=N[C@:21]1=[CH:22]C=CO1.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;12=11;20,21=21,22
450

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('15\tpi\t9\t2; 11\tpi\t12\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_C-C > π_C-C > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CO1)/N=N/[c:11]2[cH:10]cc[cH:13][cH:12]2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][cH:10]=cc=[cH+:13].[cH:12]=[c:11]/N=N/[C@:21]1=[CH:22]C=CO1.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22
450

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('17\tsigma\t16\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C:C > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.[cH:11]1ccc(c[cH:10]1)[N+]#N.[Cl-]>>[H:20][cH:10]1cc(cc[cH+:11]1)[N+]#N.c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CO2.[Cl-] 10,11=10,20;20,21=21,22
450

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('21\tpi\t16\t2; 17\tsigma\t33\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C-H > π_C-C > σ^*_H-C > p_C [H:13][c:12]1[cH:11][cH:10]cc(c1)[N+]#N.[H:20][C@@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.[Cl-]>>[H+:13].[H:20][cH:10]=cc(=c[c:12]=[cH:11])[N+]#N.c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CO2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22
450

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('18\tpi\t17\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_C-C > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc([cH:10][cH:11]1)[N+]#N.[Cl-]>>[H:20][cH:10]=c(c=cc=[cH+:11])[N+]#N.c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CO2.[Cl-] 10,11=10,20;20,21=21,22
450

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '3\tsigma\t2\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C [H:20][C@:21]1([CH+]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@-:21]2[CH+]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21
452

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '2\tsigma\t7\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C-N c1ccc(cc1)/N=[N:21]/[C@@H:20]2[CH+]C=CO2.c1ccc(cc1)[N+]#N.[Cl-:10]>>c1ccc(cc1)N=[N-:21].c1ccc(cc1)[N+]#N.C1=CO[C@H:20]([CH+]1)[Cl:10] 10=20;20,21=21
452

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '31\tsigma\t15\t2; 14\tpi\t13\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1/N=N/[C@@H]2[CH+]C=CO2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].[cH-:23]=cc=c([c:21]=[cH:22])/N=N/[C@@H]1[CH+]C=CO1.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
452

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '19\tpi\t20\t2; 21\tpi\t16\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C-C > π^*_C-C c1ccc(cc1)/N=N/[C@@H]2[CH+]C=CO2.[cH:23]1[cH:22][cH:21][c:20](cc1)[N+]#N.[Cl-:10]>>[cH-:23]=cc=[c:20]([N+]#N)[Cl:10].[cH:22]=[cH:21].c1ccc(cc1)/N=N/[C@@H]2[CH+]C=CO2 10=20;20,21=21,22;22,23=23
452

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '26\tsigma\t5\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C [H:20][C:21]1=C[CH+][C@H](O1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@H]2[CH+]C=[C-:21]O2.c1ccc(cc1)[N+]#N 10=20;20,21=21
452

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('15\tpi\t9\t2; 8\tsp2\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_N > π_C-C > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CO1)/N=[N:12]/[c:11]2[cH:10]cccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][cH:10]=cc=cc=[c:11]=[N+:12]=N[C@@:21]1=[CH:22]C=CO1.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;12=11;20,21=21,22
452

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('17\tpi\t18\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_C-C > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc([cH:11][cH:10]1)[N+]#N.[Cl-]>>[H:20][cH:10]=cc=cc(=[cH+:11])[N+]#N.c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CO2.[Cl-] 10,11=10,20;20,21=21,22
452

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('19\tpi\t20\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_C-C > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1c[cH:11][c:10](cc1)[N+]#N.[Cl-]>>[H:20][c:10](=cc=cc=[cH+:11])[N+]#N.c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CO2.[Cl-] 10,11=10,20;20,21=21,22
452

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('16\tpi\t21\t2; 20\tpi\t19\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_C-C > π_C-C > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.[cH:10]1[cH:11][cH:12][c:13](cc1)[N+]#N.[Cl-]>>[H:20][cH:10]=cc=[c+:13][N+]#N.[cH:11]=[cH:12].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CO2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22
452

---

[H:15][c:3]1[c:10]([c:9]([c:8]([c:7]([c:4]1[H:16])[H:17])[N+:6]#[N:5])[H:18])[H:19].[H:20][C:11]1=[C:12]([S:13][C:2](=[C:1]1[H:23])[H:22])[H:21].[Cl-:14]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '10\tpi\t3\t2; 4\tsigma\t16\t2')
π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CS[CH:10]=[CH:11]1.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH+:11]C=CS2.[Cl-] 10,11=10,20;20,21=21
π_C=C > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][cH:20]cc(c1)[N+]#N.C1=CS[CH:10]=[CH:11]1.[Cl-]>>[H-:23].[cH:21]=[c:22]c=c(c=[cH:20][CH:10]1[CH+:11]C=CS1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22;22,23=23
454

---

[H:15][c:3]1[c:10]([c:9]([c:8]([c:7]([c:4]1[H:16])[H:17])[N+:6]#[N:5])[H:18])[H:19].[H:20][C:11]1=[C:12]([S:13][C:2](=[C:1]1[H:23])[H:22])[H:21].[Cl-:14]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '13\tsigma\t12\t2')
π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CS[CH:10]=[CH:11]1.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH+:11]C=CS2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_S-C c1ccc(cc1)[N+]#N.C1=[CH:21][S:20][CH:10]=[CH:11]1.[Cl-]>>[CH-:21]=C[CH+:11][CH:10]=[S:20].c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21
454

---

[H:15][c:3]1[c:10]([c:9]([c:8]([c:7]([c:4]1[H:16])[H:17])[N+:6]#[N:5])[H:18])[H:19].[H:20][C:11]1=[C:12]([S:13][C:2](=[C:1]1[H:23])[H:22])[H:21].[Cl-:14]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('4\tpi\t7\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CS[CH:10]=[CH:11]1.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH+:11]C=CS2.[Cl-] 10,11=10,20;20,21=21
π_C-C > π^*_N#N c1ccc([cH:11][cH:10]1)[N+:21]#[N:20].C1=CSC=C1.[Cl-]>>[cH+:11]=c1ccc[cH:10][N:20]=[N:21]1.C1=CSC=C1.[Cl-] 10,11=10,20;20,21=21
454

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([S:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '5\tpi\t4\t2; 1\tsigma\t2\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CS1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CS2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C=C > σ^*_C-C c1ccc(cc1)/N=N/[C@H:23]2[CH+:22][CH:21]=[CH:20]S2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[CH+:22]=[CH:21][CH:20](S[C@H-:23]/N=N/c1ccccc1)[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
457

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([S:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '25\tsigma\t4\t2; 1\tsigma\t2\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CS1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CS2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C-C [H:20][C:21]1=CS[C@H:23]([CH+:22]1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].[CH+:22]=[C:21]=CS[C@H-:23]/N=N/c1ccccc1.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
457

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([S:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tsigma\t4\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CS1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CS2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1([CH+:22][CH:23]=CS1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].[CH-:23]=CS[C@:21](=[CH+:22])/N=N/c1ccccc1.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
457

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([S:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '25\tsigma\t4\t2; 5\tsigma\t6\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CS1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CS2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C-S [H:20][C:21]1=[CH:22][S:23][C@H]([CH+]1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].[CH:22]#[C:21][CH+][C@H](/N=N/c1ccccc1)[S-:23].c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
457

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([S:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '13\tpi\t14\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CS1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CS2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C-C [cH:20]1[cH:21]cc(cc1)/N=N/[C@H]2[CH+]C=CS2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[cH-:21]=cc(=cc=[cH:20][Cl:10])/N=N/[C@H]1[CH+]C=CS1.c1ccc(cc1)[N+]#N 10=20;20,21=21
457

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([S:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '8\tpi\t7\t2; 2\tsigma\t3\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CS1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CS2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_N=N > σ^*_C-H [H:23][C@:22]1([CH+]C=CS1)/[N:21]=[N:20]/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H-:23].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N:20]([N:21]=[C@:22]2[CH+]C=CS2)[Cl:10] 10=20;20,21=21,22;22,23=23
459

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([S:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CS1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CS2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C:C [cH:21]1ccc(c[cH:20]1)/N=N/[C@@H]2[CH+]C=CS2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[cH-:21]1ccc(c[cH:20]1[Cl:10])/N=N/[C@@H]2[CH+]C=CS2.c1ccc(cc1)[N+]#N 10=20;20,21=21
459

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([S:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '17\tsigma\t16\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CS1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CS2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C:C c1ccc(cc1)/N=N/[C@@H]2[CH+]C=CS2.[cH:21]1ccc(c[cH:20]1)[N+]#N.[Cl-:10]>>[cH-:21]1ccc(c[cH:20]1[Cl:10])[N+]#N.c1ccc(cc1)/N=N/[C@@H]2[CH+]C=CS2 10=20;20,21=21
459

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([S:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '20\tpi\t19\t2; 18\tsigma\t34\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CS1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CS2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[cH:20][c:21]1[N+]#N.c1ccc(cc1)/N=N/[C@@H]2[CH+]C=CS2.[Cl-:10]>>[H-:23].c1ccc(cc1)/N=N/[C@@H]2[CH+]C=CS2.c(=c[c:22]=[c:21][N+]#N)c=[cH:20][Cl:10] 10=20;20,21=21,22;22,23=23
459

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([S:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '23\tpi\t22\t2; 19\tsigma\t18\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CS1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CS2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_N#N > σ^*_C:C c1ccc(cc1)/N=N/[C@@H]2[CH+]C=CS2.c1cc[c:22]([cH:23]c1)[N+:21]#[N:20].[Cl-:10]>>[cH-:23]1cccc[c:22]1=[N+:21]=[N:20][Cl:10].c1ccc(cc1)/N=N/[C@@H]2[CH+]C=CS2 10=20;20,21=21,22;22,23=23
459

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([S:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '16\tpi\t21\t2; 20\tsigma\t35\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CS1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CS2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][cH:20]ccc1[N+]#N.c1ccc(cc1)/N=N/[C@@H]2[CH+]C=CS2.[Cl-:10]>>[H-:23].[cH:21]=[c:22]c(=cc=[cH:20][Cl:10])[N+]#N.c1ccc(cc1)/N=N/[C@@H]2[CH+]C=CS2 10=20;20,21=21,22;22,23=23
459

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([S:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('8\tpi\t7\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CS1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CS2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_N=N > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CS1)/[N:11]=[N:10]/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][N:10](c1ccccc1)[N+:11][C@@:21]2=[CH:22]C=CS2.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
459

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([S:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('12\tpi\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CS1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CS2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_C-C > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CS1)/N=N/c2ccc[cH:10][cH:11]2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][cH:10]=cc=cc(=[cH+:11])/N=N/[C@@:21]1=[CH:22]C=CS1.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
459

---

[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([S:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('21\tsigma\t20\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CS1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CS2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C:C > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CS1)/N=N/c2ccccc2.c1[cH:10][cH:11]c(cc1)[N+]#N.[Cl-]>>[H:20][cH:10]1cccc([cH+:11]1)[N+]#N.c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CS2.[Cl-] 10,11=10,20;20,21=21,22
459

---

[H:15][c:3]1[c:10]([c:9]([c:8]([c:7]([c:4]1[H:16])[H:17])[N+:6]#[N:5])[H:18])[H:19].[H:20][C:11]1=[C:12]([N:13]([C:2](=[C:1]1[H:24])[H:23])[H:22])[H:21].[Cl-:14]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '4\tsigma\t16\t2')
π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CN[CH:10]=[CH:11]1.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH+:11]C=CN2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_C-H [H:21][c:20]1cccc(c1)[N+]#N.C1=CN[CH:10]=[CH:11]1.[Cl-]>>[H-:21].c1c[c:20](cc(c1)[N+]#N)[CH:10]2[CH+:11]C=CN2.[Cl-] 10,11=10,20;20,21=21
461

---

[H:15][c:3]1[c:10]([c:9]([c:8]([c:7]([c:4]1[H:16])[H:17])[N+:6]#[N:5])[H:18])[H:19].[H:20][C:11]1=[C:12]([N:13]([C:2](=[C:1]1[H:24])[H:23])[H:22])[H:21].[Cl-:14]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '10\tpi\t3\t2; 4\tsigma\t16\t2')
π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CN[CH:10]=[CH:11]1.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH+:11]C=CN2.[Cl-] 10,11=10,20;20,21=21
π_C=C > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][cH:20]cc(c1)[N+]#N.C1=CN[CH:10]=[CH:11]1.[Cl-]>>[H-:23].[cH:21]=[c:22]c=c(c=[cH:20][CH:10]1[CH+:11]C=CN1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22;22,23=23
461

---

[H:15][c:3]1[c:10]([c:9]([c:8]([c:7]([c:4]1[H:16])[H:17])[N+:6]#[N:5])[H:18])[H:19].[H:20][C:11]1=[C:12]([N:13]([C:2](=[C:1]1[H:24])[H:23])[H:22])[H:21].[Cl-:14]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '7\tsigma\t17\t2')
π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CN[CH:10]=[CH:11]1.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH+:11]C=CN2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_C-H [H:21][c:20]1ccccc1[N+]#N.C1=CN[CH:10]=[CH:11]1.[Cl-]>>[H-:21].c1ccc([c:20](c1)[CH:10]2[CH+:11]C=CN2)[N+]#N.[Cl-] 10,11=10,20;20,21=21
461

---

[H:15][c:3]1[c:10]([c:9]([c:8]([c:7]([c:4]1[H:16])[H:17])[N+:6]#[N:5])[H:18])[H:19].[H:20][C:11]1=[C:12]([N:13]([C:2](=[C:1]1[H:24])[H:23])[H:22])[H:21].[Cl-:14]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '8\tsigma\t6\t2')
π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CN[CH:10]=[CH:11]1.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH+:11]C=CN2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_C-N c1cc[c:20](cc1)[N+:21]#N.C1=CN[CH:10]=[CH:11]1.[Cl-]>>c1cc[c:20](cc1)[CH:10]2[CH+:11]C=CN2.[N:21]#N.[Cl-] 10,11=10,20;20,21=21
461

---

[H:15][c:3]1[c:10]([c:9]([c:8]([c:7]([c:4]1[H:16])[H:17])[N+:6]#[N:5])[H:18])[H:19].[H:20][C:11]1=[C:12]([N:13]([C:2](=[C:1]1[H:24])[H:23])[H:22])[H:21].[Cl-:14]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '22\tsigma\t13\t2; 12\tpi\t11\t2')
π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CN[CH:10]=[CH:11]1.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH+:11]C=CN2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_H-N > π^*_C=C [H:20][N:21]1[CH:22]=[CH:23][CH:11]=[CH:10]1.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][CH:10]1[CH+:11][CH-:23][CH:22]=[N:21]1.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22;22,23=23
461

---

[H:15][c:3]1[c:10]([c:9]([c:8]([c:7]([c:4]1[H:16])[H:17])[N+:6]#[N:5])[H:18])[H:19].[H:20][C:11]1=[C:12]([N:13]([C:2](=[C:1]1[H:24])[H:23])[H:22])[H:21].[Cl-:14]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '13\tsigma\t12\t2')
π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CN[CH:10]=[CH:11]1.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH+:11]C=CN2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_N-C c1ccc(cc1)[N+]#N.C1=[CH:21][NH:20][CH:10]=[CH:11]1.[Cl-]>>[CH-:21]=C[CH+:11][CH:10]=[NH:20].c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21
461

---

[H:15][c:3]1[c:10]([c:9]([c:8]([c:7]([c:4]1[H:16])[H:17])[N+:6]#[N:5])[H:18])[H:19].[H:20][C:11]1=[C:12]([N:13]([C:2](=[C:1]1[H:24])[H:23])[H:22])[H:21].[Cl-:14]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '21\tsigma\t12\t2')
π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CN[CH:10]=[CH:11]1.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH+:11]C=CN2.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C [H:20][C:21]1=C[CH:11]=[CH:10]N1.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][CH:10]1[CH+:11]C=[C-:21]N1.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21
461

---

[H:15][c:3]1[c:10]([c:9]([c:8]([c:7]([c:4]1[H:16])[H:17])[N+:6]#[N:5])[H:18])[H:19].[H:20][C:11]1=[C:12]([N:13]([C:2](=[C:1]1[H:24])[H:23])[H:22])[H:21].[Cl-:14]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('13\tsigma\t22\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CN[CH:10]=[CH:11]1.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH+:11]C=CN2.[Cl-] 10,11=10,20;20,21=21
σ_N-H > π^*_N#N [H:11][N:10]1C=CC=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>[H+:11].c1ccc(cc1)[N:21]=[N:20][N:10]2C=CC=C2.[Cl-] 10,11=10,20;20,21=21
461

---

[H:15][c:3]1[c:10]([c:9]([c:8]([c:7]([c:4]1[H:16])[H:17])[N+:6]#[N:5])[H:18])[H:19].[H:20][C:11]1=[C:12]([N:13]([C:2](=[C:1]1[H:24])[H:23])[H:22])[H:21].[Cl-:14]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('14\tsp3\tNone\t2', '5\tpi\t6\t2')
π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CN[CH:10]=[CH:11]1.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH+:11]C=CN2.[Cl-] 10,11=10,20;20,21=21
n_Cl > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CNC=C1.[Cl-:10]>>c1ccc(cc1)[N:21]=[N:20][Cl:10].C1=CNC=C1 10=20;20,21=21
461

---

[H:15][c:3]1[c:10]([c:9]([c:8]([c:7]([c:4]1[H:16])[H:17])[N+:6]#[N:5])[H:18])[H:19].[H:10020][C:10011]1=[C:10012]([N:10013]([C:10002](=[C:10001]1[H:10024])[H:10023])[H:10022])[H:10021].[H:20][C:11]1=[C:12]([N:13]([C:2](=[C:1]1[H:24])[H:23])[H:22])[H:21].[Cl-:14]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '10020\tsigma\t10011\t2; 10001\tpi\t10002\t2')
π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CNC=C1.C1=CN[CH:10]=[CH:11]1.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH+:11]C=CN2.C1=CNC=C1.[Cl-] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > π^*_C=C [H:20][C:21]1=CN[CH:23]=[CH:22]1.c1ccc(cc1)[N+]#N.C1=CN[CH:10]=[CH:11]1.[Cl-]>>[H:20][CH:10]1[CH+:11]C=CN1.c1ccc(cc1)[N+]#N.[CH-:23]1[CH:22]=[C:21]=CN1.[Cl-] 10,11=10,20;20,21=21,22;22,23=23
462

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C-C c1ccc(cc1)/N=N/[C@H:20]2[CH+:21]C=CN2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[CH:21]C=CN[C@H:20](/N=N/c1ccccc1)[Cl:10].c1ccc(cc1)[N+]#N 10=20;20,21=21
464

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > p_C c1ccc(cc1)/N=N/[C@H]2[CH+:20]C=CN2.c1ccc(cc1)[N+]#N.[Cl-:10]>>c1ccc(cc1)/N=N/[C@H]2[CH:20](C=CN2)[Cl:10].c1ccc(cc1)[N+]#N 10=20
464

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C:C [cH:21]1ccc(c[cH:20]1)/N=N/[C@H]2[CH+]C=CN2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[cH-:21]1ccc(c[cH:20]1[Cl:10])/N=N/[C@H]2[CH+]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21
464

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '9\tpi\t15\t2; 14\tpi\t13\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C-C > π^*_C-C [cH:23]1[cH:22][cH:21][c:20](cc1)/N=N/[C@H]2[CH+]C=CN2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[cH-:23]=cc=[c:20](/N=N/[C@H]1[CH+]C=CN1)[Cl:10].[cH:22]=[cH:21].c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
464

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '17\tpi\t18\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C-C c1ccc(cc1)/N=N/[C@H]2[CH+]C=CN2.c1ccc([cH:21][cH:20]1)[N+]#N.[Cl-:10]>>[cH-:21]=c(c=cc=[cH:20][Cl:10])[N+]#N.c1ccc(cc1)/N=N/[C@H]2[CH+]C=CN2 10=20;20,21=21
464

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '33\tsigma\t16\t2; 17\tpi\t18\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc([cH:23][cH:22]1)[N+]#N.c1ccc(cc1)/N=N/[C@H]2[CH+]C=CN2.[Cl-:10]>>[H:20][Cl:10].[cH-:23]=c(c=c[c:21]=[cH:22])[N+]#N.c1ccc(cc1)/N=N/[C@H]2[CH+]C=CN2 10=20;20,21=21,22;22,23=23
464

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '18\tsigma\t19\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C:C c1ccc(cc1)/N=N/[C@H]2[CH+]C=CN2.c1cc[c:21]([cH:20]c1)[N+]#N.[Cl-:10]>>c1ccc(cc1)/N=N/[C@H]2[CH+]C=CN2.c1cc[c-:21]([cH:20](c1)[Cl:10])[N+]#N 10=20;20,21=21
464

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '19\tsigma\t18\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C:C c1ccc(cc1)/N=N/[C@H]2[CH+]C=CN2.c1cc[c:20]([cH:21]c1)[N+]#N.[Cl-:10]>>[cH-:21]1cccc[c:20]1([N+]#N)[Cl:10].c1ccc(cc1)/N=N/[C@H]2[CH+]C=CN2 10=20;20,21=21
464

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '21\tsigma\t20\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C:C c1ccc(cc1)/N=N/[C@H]2[CH+]C=CN2.c1[cH:20][cH:21]c(cc1)[N+]#N.[Cl-:10]>>[cH-:21]1[cH:20](cccc1[N+]#N)[Cl:10].c1ccc(cc1)/N=N/[C@H]2[CH+]C=CN2 10=20;20,21=21
464

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '36\tsigma\t20\t2; 21\tpi\t16\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1[N+]#N.c1ccc(cc1)/N=N/[C@H]2[CH+]C=CN2.[Cl-:10]>>[H:20][Cl:10].[cH-:23]=cc=c([c:21]=[cH:22])[N+]#N.c1ccc(cc1)/N=N/[C@H]2[CH+]C=CN2 10=20;20,21=21,22;22,23=23
464

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '22\tpi\t23\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_N#N c1ccc(cc1)/N=N/[C@H]2[CH+]C=CN2.c1ccc(cc1)[N+:20]#[N:21].[Cl-:10]>>c1ccc(cc1)/N=N/[C@H]2[CH+]C=CN2.c1ccc(cc1)[N+:20](=[N-:21])[Cl:10] 10=20;20,21=21
464

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '26\tsigma\t5\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C [H:20][C:21]1=C[CH+][C@@H](N1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@H]2[CH+]C=[C-:21]N2.c1ccc(cc1)[N+]#N 10=20;20,21=21
464

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '30\tsigma\t13\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C [H:20][c:21]1ccc(cc1)/N=N/[C@H]2[CH+]C=CN2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)[N+]#N.c1cc(cc[c-:21]1)/N=N/[C@H]2[CH+]C=CN2 10=20;20,21=21
464

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('7\tpi\t8\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_N=N > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CN1)/[N:10]=[N:11]/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][N:10]([C@:21]1=[CH:22]C=CN1)[N+:11]c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
464

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('28\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][c:11]1ccccc1/N=N/[C@:21]2([CH+:22]C=CN2)[H:20].c1ccc(cc1)[N+]#N.[Cl-]>>[H:10][H:20].c1ccc(cc1)[N+]#N.c1ccc([c+:11]c1)/N=N/[C@:21]2=[CH:22]C=CN2.[Cl-] 10,11=10,20;20,21=21,22
464

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '2\tsigma\t7\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C-N c1ccc(cc1)/N=[N:21]/[C@@H:20]2[CH+]C=CN2.c1ccc(cc1)[N+]#N.[Cl-:10]>>c1ccc(cc1)N=[N-:21].c1ccc(cc1)[N+]#N.C1=CN[C@H:20]([CH+]1)[Cl:10] 10=20;20,21=21
466

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '24\tsigma\t1\t2; 4\tpi\t5\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > π^*_C=C [H:20][C+:21]1[CH:22]=[CH:23]N[C@@H]1/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@H]2[C+:21]=[CH:22][CH-:23]N2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
466

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '7\tsigma\t2\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_N-C c1ccc(cc1)/N=[N:20]/[C@@H:21]2[CH+]C=CN2.c1ccc(cc1)[N+]#N.[Cl-:10]>>c1ccc(cc1)/N=[N:20]/[Cl:10].c1ccc(cc1)[N+]#N.[C@@H-:21]1[CH+]C=CN1 10=20;20,21=21
466

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C-N c1cc[c:20](cc1)/[N:21]=N/[C@@H]2[CH+]C=CN2.c1ccc(cc1)[N+]#N.[Cl-:10]>>c1ccc(cc1)[N+]#N.c1cc[c:20](cc1)[Cl:10].C1=CN[C@@H]([CH+]1)N=[N-:21] 10=20;20,21=21
466

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '11\tsigma\t9\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C:C c1cc[c:21]([cH:20]c1)/N=N/[C@@H]2[CH+]C=CN2.c1ccc(cc1)[N+]#N.[Cl-:10]>>c1ccc(cc1)[N+]#N.c1cc[c-:21]([cH:20](c1)[Cl:10])/N=N/[C@@H]2[CH+]C=CN2 10=20;20,21=21
466

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '28\tsigma\t11\t2; 12\tsigma\t13\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1/N=N/[C@@H]2[CH+]C=CN2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].[cH-:23]1[cH]cc([c:21][cH:22]1)/N=N/[C@@H]2[CH+]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23
466

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '13\tpi\t14\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_C-C [cH:20]1[cH:21]cc(cc1)/N=N/[C@@H]2[CH+]C=CN2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[cH-:21]=cc(=cc=[cH:20][Cl:10])/N=N/[C@@H]1[CH+]C=CN1.c1ccc(cc1)[N+]#N 10=20;20,21=21
466

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '35\tsigma\t18\t2; 17\tsigma\t34\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C > σ^*_C-H [H:23][c:22]1cccc([c:21]1[H:20])[N+]#N.c1ccc(cc1)/N=N/[C@@H]2[CH+]C=CN2.[Cl-:10]>>[H-:23].[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@H]2[CH+]C=CN2.c1c[c:22][c:21]c(c1)[N+]#N 10=20;20,21=21,22;22,23=23
466

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '18\tsigma\t19\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_C:C c1ccc(cc1)/N=N/[C@@H]2[CH+]C=CN2.c1cc[c:21]([cH:20]c1)[N+]#N.[Cl-:10]>>c1ccc(cc1)/N=N/[C@@H]2[CH+]C=CN2.c1cc[c-:21]([cH:20](c1)[Cl:10])[N+]#N 10=20;20,21=21
466

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '30\tsigma\t13\t2')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > σ^*_H-C [H:20][c:21]1ccc(cc1)/N=N/[C@@H]2[CH+]C=CN2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)[N+]#N.c1cc(cc[c-:21]1)/N=N/[C@@H]2[CH+]C=CN2 10=20;20,21=21
466

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('6\tsigma\t5\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_N-C > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=[CH:11][NH:10]1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][NH:10][C@@:21](=[CH:22]C=[CH+:11])/N=N/c1ccccc1.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
466

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('9\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
σ_C:C > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CN1)/N=N/[c:10]2cccc[cH:11]2.c1ccc(cc1)[N+]#N.[Cl-]>>[H:20][c:10]1(cccc[cH+:11]1)/N=N/[C@@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N.[Cl-] 10,11=10,20;20,21=21,22
466

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('23\tpi\t22\t2; 19\tpi\t20\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_C-C > π_N#N > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1c[cH:13][c:12](cc1)[N+:11]#[N:10].[Cl-]>>[H:20][N:10]=[N+:11]=[c:12]=cc=cc=[cH+:13].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CN2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22
466

---

[H:30][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:29])[H:28])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([N:6]2[H:27])[H:26])[H:25])[H:24])[H:3])[H:32])[H:31].[H:33][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:34])[H:35])[N+:22]#[N:23])[H:36])[H:37].[Cl-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('16\tpi\t21\t2; 20\tpi\t19\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CN2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
π_C-C > π_C-C > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CN1)/N=N/c2ccccc2.[cH:10]1[cH:11][cH:12][c:13](cc1)[N+]#N.[Cl-]>>[H:20][cH:10]=cc=[c+:13][N+]#N.[cH:11]=[cH:12].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CN2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21,22
466

---

[H:8][C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[O-:1].[H:13][C:6]([H:14])([H:15])[C:4]([H:16])([H:17])[Br:5].[Na+:7]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t13\t2')
n_O > σ^*_C-Br CC[O-:10].C[CH2:20][Br:21].[Na+]>>CC[O:10][CH2:20]C.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CBr.CC[O-:10].[Na+]>>[H-:21].CC[O:10][CH2:20]CBr.[Na+] 10=20;20,21=21
468

---

[H:8][C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[O-:1].[H:13][C:6]([H:14])([H:15])[C:4]([H:16])([H:17])[Br:5].[Na+:7]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t3\t2')
n_O > σ^*_C-Br CC[O-:10].C[CH2:20][Br:21].[Na+]>>CC[O:10][CH2:20]C.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[O-:10].CCBr.[Na+]>>[H:20][O:10][CH-:21]C.CCBr.[Na+] 10=20;20,21=21
468

---

[H:7][C:2]([H:8])([H:9])[C:4]([H:10])([H:11])[Br:5].[C-:1]#[N:3].[Na+:6]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '4\tsigma\t2\t2')
n_C > σ^*_C-Br C[CH2:20][Br:21].[C-:10]#N.[Na+]>>C[CH2:20][C:10]#N.[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_C-C [CH3:21][CH2:20]Br.[C-:10]#N.[Na+]>>[CH3-:21].[CH2:20]([C:10]#N)Br.[Na+] 10=20;20,21=21
471

---

[H:10007][C:10002]([H:10008])([H:10009])[C:10004]([H:10010])([H:10011])[Br:10005].[H:7][C:2]([H:8])([H:9])[C:4]([H:10])([H:11])[Br:5].[C-:1]#[N:3].[Na+:6]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10010\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br CCBr.C[CH2:20][Br:21].[C-:10]#N.[Na+]>>C[CH2:20][C:10]#N.CCBr.[Na+].[Br-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Br [H:11][CH:10](C)Br.C[CH2:20][Br:21].[C-]#N.[Na+]>>[H+:11].C[CH2:20][CH:10](C)Br.[C-]#N.[Na+].[Br-:21] 10,11=10,20;20,21=21
473

---

[H:26][C:7]1=[C:8]([C:12]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '17\tsigma\t4\t2; 5\tsigma\t1\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>CCO[C:20](C)([CH:10]1CCC[C:11]1=[O:12])[O-:21].[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_O-C [H:20][CH:21](C)[O:22][C:23](=O)C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].C[CH:21]=[O:22].C[C-:23]=O.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
477

---

[H:26][C:7]1=[C:8]([C:12]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>CCO[C:20](C)([CH:10]1CCC[C:11]1=[O:12])[O-:21].[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCO[C:21](=O)[CH3:20].C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>CCO[C-:21]=O.[CH3:20][CH:10]1CCC[C:11]1=[O:12].[Na+] 10,11=10,20;12=11;20,21=21
477

---

[H:26][C:7]1=[C:8]([C:12]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>CCO[C:20](C)([CH:10]1CCC[C:11]1=[O:12])[O-:21].[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCOC(=O)C.[CH2:20]1[CH2:21][CH:10]=[C:11](C1)[O-:12].[Na+]>>CCOC(=O)C.[CH2-:21][CH:10]1[CH2:20]C[C:11]1=[O:12].[Na+] 10,11=10,20;12=11;20,21=21
477

---

[H:26][C:7]1=[C:8]([C:12]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '27\tsigma\t12\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>CCO[C:20](C)([CH:10]1CCC[C:11]1=[O:12])[O-:21].[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21]1CC[CH:10]=[C:11]1[O-:12].CCOC(=O)C.[Na+]>>[H:20][CH:10]1CC[CH-:21][C:11]1=[O:12].CCOC(=O)C.[Na+] 10,11=10,20;12=11;20,21=21
477

---

[H:26][C:7]1=[C:8]([C:12]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tsigma\t10\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>CCO[C:20](C)([CH:10]1CCC[C:11]1=[O:12])[O-:21].[Na+] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O CCO[C:20](=[O:21])C.[CH2:11]1CC=C([CH2:10]1)[O-].[Na+]>>CCO[C:20](C)([CH2:10]C(=CC[CH2+:11])[O-])[O-:21].[Na+] 10,11=10,20;20,21=21
477

---

[H:10026][C:10007]1=[C:10008]([C:10012]([C:10010]([C:10011]1([H:10024])[H:10025])([H:10022])[H:10023])([H:10027])[H:10028])[O-:10009].[H:26][C:7]1=[C:8]([C:12]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10024\tsigma\t10011\t2; 10007\tsigma\t10026\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.C1CC=C(C1)[O-].C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>CCO[C:20](C)([CH:10]1CCC[C:11]1=[O:12])[O-:21].C1CC=C(C1)[O-].[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCC(=[C:22]1[H:23])[O-].CCOC(=O)C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H-:23].[H:20][CH:10]1CCC[C:11]1=[O:12].CCOC(=O)C.C1CC(=[C:22]=[CH:21]1)[O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
478

---

[H:10026][C:10007]1=[C:10008]([C:10012]([C:10010]([C:10011]1([H:10024])[H:10025])([H:10022])[H:10023])([H:10027])[H:10028])[O-:10009].[H:26][C:7]1=[C:8]([C:12]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10007\tpi\t10008\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.C1CC=C(C1)[O-].C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>CCO[C:20](C)([CH:10]1CCC[C:11]1=[O:12])[O-:21].C1CC=C(C1)[O-].[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C CCOC(=O)C.C1C[CH:20]=[C:21](C1)[O-].C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>CCOC(=O)C.C1C[CH:20]([C-:21](C1)[O-])[CH:10]2CCC[C:11]2=[O:12].[Na+] 10,11=10,20;12=11;20,21=21
478

---

[H:10026][C:10007]1=[C:10008]([C:10012]([C:10010]([C:10011]1([H:10024])[H:10025])([H:10022])[H:10023])([H:10027])[H:10028])[O-:10009].[H:26][C:7]1=[C:8]([C:12]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tsigma\t10012\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.C1CC=C(C1)[O-].C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>CCO[C:20](C)([CH:10]1CCC[C:11]1=[O:12])[O-:21].C1CC=C(C1)[O-].[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCOC(=O)C.C1CC=[C:20]([CH2:21]1)[O-].C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>CCOC(=O)C.[CH2-:21]CCC=[C:20]([CH:10]1CCC[C:11]1=[O:12])[O-].[Na+] 10,11=10,20;12=11;20,21=21
478

---

[H:26][C:11]1([C:12](=[O:13])[C@@:7]([C:9]([C:10]1([H:24])[H:25])([H:22])[H:23])([H:8])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tsigma\t10\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([C@H]1CCCC1=O)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])[C@H]1CCCC1=O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1C[C@@H](C(=O)C1)[C@](C)([O-:10])OCC>>[H:20][O:10][C@@](C)([C@H]1C[CH-:21]CC1=O)OCC 10=20;20,21=21
480

---

[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:22][C:10]1([C:11](=[O:12])[C@@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:1](=[O:2])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '3\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC1=O)[C:22](=[O:23])C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].C[C:22](=[C@:21]1CCCC1=O)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-C CC(=O)[C@H:20]1[CH2:21]CCC1=O.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>CC(=O)[C@H:20]([CH:10]1CCC[C:11]1=[O:12])C(=O)CC[CH2-:21].[Na+] 10,11=10,20;12=11;20,21=21
483

---

[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:22][C:10]1([C:11](=[O:12])[C@@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:1](=[O:2])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '12\tpi\t11\t2; 3\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC1=O)[C:22](=[O:23])C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].C[C:22](=[C@:21]1CCCC1=O)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_O=C > σ^*_C-C CC(=O)[C@H:22]1[CH2:23]CC[C:21]1=[O:20].C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>CC(=O)[C@H:22]=[C:21](CC[CH2-:23])[O:20][CH:10]1CCC[C:11]1=[O:12].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
483

---

[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:22][C:10]1([C:11](=[O:12])[C@@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:1](=[O:2])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '24\tsigma\t13\t2; 1\tpi\t2\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC1=O)[C:22](=[O:23])C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].C[C:22](=[C@:21]1CCCC1=O)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@H]1CCCC1=O.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].[CH2:21]=[C:22]([C@H]1CCCC1=O)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
483

---

[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:22][C:10]1([C:11](=[O:12])[C@@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:1](=[O:2])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '16\tsigma\t14\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC1=O)[C:22](=[O:23])C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].C[C:22](=[C@:21]1CCCC1=O)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-C CC(=O)[C@H]1CCCC1=O.[CH2:21]1C[CH:10]=[C:11]([CH2:20]1)[O-:12].[Na+]>>CC(=O)[C@H]1CCCC1=O.[CH2-:21]C[CH:10]1[CH2:20][C:11]1=[O:12].[Na+] 10,11=10,20;12=11;20,21=21
483

---

[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:22][C:10]1([C:11](=[O:12])[C@@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:1](=[O:2])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC1=O)[C:22](=[O:23])C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].C[C:22](=[C@:21]1CCCC1=O)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC1=O)[C:22](=[O:23])C.[CH2:11]1[CH2:10]C=C(C1)[O-].[Na+]>>[H:20][CH2:10]C=C(C[CH2+:11])[O-].C[C:22](=[C@:21]1CCCC1=O)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
483

---

[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:22][C:10]1([C:11](=[O:12])[C@@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:1](=[O:2])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC1=O)[C:22](=[O:23])C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].C[C:22](=[C@:21]1CCCC1=O)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC1=O)[C:22](=[O:23])C.C1CC=[C:11]([CH2:10]1)[O-].[Na+]>>[H:20][CH2:10]CCC=[C+:11][O-].C[C:22](=[C@:21]1CCCC1=O)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
483

---

[H:10031][C:10005]1=[C:10006]([C:10016]([C:10014]([C:10015]1([H:10029])[H:10030])([H:10027])[H:10028])([H:10032])[H:10033])[O-:10007].[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:22][C:10]1([C:11](=[O:12])[C@@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:1](=[O:2])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '10029\tsigma\t10015\t2; 10005\tsigma\t10031\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC1=O)[C:22](=[O:23])C.C1CC=C(C1)[O-].C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].C[C:22](=[C@:21]1CCCC1=O)[O-:23].C1CC=C(C1)[O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCC(=[C:22]1[H:23])[O-].CC(=O)[C@H]1CCCC1=O.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H-:23].[H:20][CH:10]1CCC[C:11]1=[O:12].CC(=O)[C@H]1CCCC1=O.C1CC(=[C:22]=[CH:21]1)[O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
484

---

[H:10031][C:10005]1=[C:10006]([C:10016]([C:10014]([C:10015]1([H:10029])[H:10030])([H:10027])[H:10028])([H:10032])[H:10033])[O-:10007].[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:22][C:10]1([C:11](=[O:12])[C@@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:1](=[O:2])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '10031\tsigma\t10005\t2; 10006\tsigma\t10007\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC1=O)[C:22](=[O:23])C.C1CC=C(C1)[O-].C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].C[C:22](=[C@:21]1CCCC1=O)[O-:23].C1CC=C(C1)[O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][C:21]1=[C:22](CCC1)[O-:23].CC(=O)[C@H]1CCCC1=O.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].CC(=O)[C@H]1CCCC1=O.C1C[C:22]#[C:21]C1.[O-2:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
484

---

[H:26][C:11]1([C:12](=[O:13])[C@@:7]([C:9]([C:10]1([H:24])[H:25])([H:22])[H:23])([H:8])[C@@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '26\tsigma\t11\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([C@H]1CCCC1=O)[O-:10]>>CC[O-:21].C[C@:20](=[O:10])[C@H]1CCCC1=O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC[C@@H](C1=O)[C@@](C)([O-:10])OCC>>[H:20][O:10][C@](C)([C@H]1CC[CH-:21]C1=O)OCC 10=20;20,21=21
488

---

[H:26][C:11]1([C:12](=[O:13])[C@@:7]([C:9]([C:10]1([H:24])[H:25])([H:22])[H:23])([H:8])[C@@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tpi\t12\t2; 7\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([C@H]1CCCC1=O)[O-:10]>>CC[O-:21].C[C@:20](=[O:10])[C@H]1CCCC1=O 10=20;20,21=21
σ_C-C > π_O=C > σ^*_C-O CC[O:21][C@@:20](C)([C@H:12]1[CH2:13]CC[C:11]1=[O:10])[O-]>>CC[O-:21].C[C@@:20]1([C@H:12]=[C:11]([O:10]1)CC[CH2+:13])[O-] 10,11=10,20;12,13=11,12;20,21=21
488

---

[H:26][C:11]1([C:12](=[O:13])[C@@:7]([C:9]([C:10]1([H:24])[H:25])([H:22])[H:23])([H:8])[C@@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tpi\t13\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([C@H]1CCCC1=O)[O-:10]>>CC[O-:21].C[C@:20](=[O:10])[C@H]1CCCC1=O 10=20;20,21=21
π_C=O > σ^*_C-O CC[O:21][C@@:20](C)([C@H]1CCC[C:10]1=[O:11])[O-]>>CC[O-:21].C[C@@:20]1([C@@H]2[C:10]1(CCC2)[O+:11])[O-] 10,11=10,20;20,21=21
488

---

[H:10026][C:10011]1([C:10012](=[O:10013])[C@@:10007]([C:10009]([C:10010]1([H:10024])[H:10025])([H:10022])[H:10023])([H:10008])[C@@:10001]([C:10006]([H:10019])([H:10020])[H:10021])([O-:10002])[O:10003][C:10005]([H:10017])([H:10018])[C:10004]([H:10014])([H:10015])[H:10016])[H:10027].[H:26][C:11]1([C:12](=[O:13])[C@@:7]([C:9]([C:10]1([H:24])[H:25])([H:22])[H:23])([H:8])[C@@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](C)([C@H]1CCCC1=O)[O-].CC[O:21][C@@:20](C)([C@H]1CCCC1=O)[O-:10]>>CC[O-:21].CCO[C@@](C)([C@H]1CCCC1=O)[O-].C[C@:20](=[O:10])[C@H]1CCCC1=O 10=20;20,21=21
σ_C-O > σ^*_C-O CC[O:11][C@@:10](C)([C@H]1CCCC1=O)[O-].CC[O:21][C@@:20](C)([C@H]1CCCC1=O)[O-]>>CC[O-:21].CC[O+:11].C[C@@:10]([C@H]1CCCC1=O)([C@:20](C)([C@H]2CCCC2=O)[O-])[O-] 10,11=10,20;20,21=21
490

---

[H:26][C:11]1([C:12](=[O:13])[C@:7]([C:9]([C:10]1([H:24])[H:25])([H:22])[H:23])([H:8])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tsigma\t6\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([C@@H]1CCCC1=O)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])[C@@H]1CCCC1=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@@:22]([C@@H]1CCCC1=O)([O-:10])[O:23]CC>>[H:20][O:10][C@:22](=[CH2:21])[C@@H]1CCCC1=O.CC[O-:23] 10=20;20,21=21,22;22,23=23
491

---

[H:26][C:11]1([C:12](=[O:13])[C@:7]([C:9]([C:10]1([H:24])[H:25])([H:22])[H:23])([H:8])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tpi\t12\t2; 7\tsigma\t1\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([C@@H]1CCCC1=O)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])[C@@H]1CCCC1=O 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO[C@:23](C)([C@@H:22]1CCC[C:21]1=[O:20])[O-:10]>>CCO[C@-:23](C)[O:10][O:20][C:21]1=[C@H:22]CCC1 10=20;20,21=21,22;22,23=23
491

---

[H:26][C:11]1([C:12](=[O:13])[C@:7]([C:9]([C:10]1([H:24])[H:25])([H:22])[H:23])([H:8])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t22\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([C@@H]1CCCC1=O)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])[C@@H]1CCCC1=O 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCC(=O)[C@@H]1[C@](C)([O-:10])OCC>>[H-:21].CCO[C@@]1([C@@H]2[CH:20]([O:10]1)CCC2=O)C 10=20;20,21=21
491

---

[H:26][C:11]1([C:12](=[O:13])[C@:7]([C:9]([C:10]1([H:24])[H:25])([H:22])[H:23])([H:8])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t9\t2; 10\tsigma\t11\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([C@@H]1CCCC1=O)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])[C@@H]1CCCC1=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C(=O)[C@@H]1[C@](C)([O-:10])OCC>>[H:20][O:10][C@@](C)([C@H]([CH:21]=[CH2:22])C(=O)[CH2-:23])OCC 10=20;20,21=21,22;22,23=23
491

---

[H:26][C:11]1([C:12](=[O:13])[C@:7]([C:9]([C:10]1([H:24])[H:25])([H:22])[H:23])([H:8])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([C@@H]1CCCC1=O)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])[C@@H]1CCCC1=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1C[C@H]([C:23](=O)[CH2:22]1)[C@](C)([O-:10])OCC>>[H:20][O:10][C@@](C)([C@H](C[CH:21]=[CH2:22])[C-:23]=O)OCC 10=20;20,21=21,22;22,23=23
491

---

[H:26][C:11]1([C:12](=[O:13])[C@:7]([C:9]([C:10]1([H:24])[H:25])([H:22])[H:23])([H:8])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([C@@H]1CCCC1=O)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])[C@@H]1CCCC1=O 10=20;20,21=21
n_O > σ^*_C-C CCO[C@](C)([C@@H]1CC[CH2:21][C:20]1=O)[O-:10]>>CCO[C@@]1([C@@H]([C:20](=O)[O:10]1)CC[CH2-:21])C 10=20;20,21=21
491

---

[H:26][C:11]1([C:12](=[O:13])[C@:7]([C:9]([C:10]1([H:24])[H:25])([H:22])[H:23])([H:8])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tpi\t13\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([C@@H]1CCCC1=O)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])[C@@H]1CCCC1=O 10=20;20,21=21
n_O > π^*_C=O CCO[C@](C)([C@@H]1CCC[C:20]1=[O:21])[O-:10]>>CCO[C@@]1([C@@H]2CCC[C:20]2([O:10]1)[O-:21])C 10=20;20,21=21
491

---

[H:26][C:11]1([C:12](=[O:13])[C@:7]([C:9]([C:10]1([H:24])[H:25])([H:22])[H:23])([H:8])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([C@@H]1CCCC1=O)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])[C@@H]1CCCC1=O 10=20;20,21=21
σ_C-C > σ^*_C-O CC[O:21][C@:20](C)([C@@H:11]1[CH2:10]CCC1=O)[O-]>>CC[O-:21].C[C@@:20]1([CH2:10]CCC(=O)[C@H+:11]1)[O-] 10,11=10,20;20,21=21
491

---

[H:26][C:11]1([C:12](=[O:13])[C@:7]([C:9]([C:10]1([H:24])[H:25])([H:22])[H:23])([H:8])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([C@@H]1CCCC1=O)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])[C@@H]1CCCC1=O 10=20;20,21=21
σ_C-C > σ^*_C-O CC[O:21][C@:20](C)([C@@H]1[CH2:10][CH2:11]CC1=O)[O-]>>CC[O-:21].C[C@@:20]1([CH2:10][C@@H]1C(=O)C[CH2+:11])[O-] 10,11=10,20;20,21=21
491

---

[H:26][C:11]1([C:12](=[O:13])[C@:7]([C:9]([C:10]1([H:24])[H:25])([H:22])[H:23])([H:8])[C@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tpi\t12\t2; 11\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([C@@H]1CCCC1=O)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])[C@@H]1CCCC1=O 10=20;20,21=21
σ_C-C > π_O=C > σ^*_C-O CC[O:21][C@:20](C)([C@@H]1C[CH2:13][CH2:12][C:11]1=[O:10])[O-]>>CC[O-:21].C[C@:20]1([C@@H]([C:11](=[CH2:12])[O:10]1)C[CH2+:13])[O-] 10,11=10,20;12,13=11,12;20,21=21
491

---

[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:22][C:10]1([C:11](=[O:12])[C@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:1](=[O:2])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '12\tpi\t11\t2; 3\tsigma\t4\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].C[C:22](=[C@@:21]1CCCC1=O)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_O=C > σ^*_C-H [H:23][C@:22]1(CCC[C:21]1=[O:20])C(=O)C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H-:23].CC(=O)[C@:22]1=[C:21](CCC1)[O:20][CH:10]2CCC[C:11]2=[O:12].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
494

---

[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:22][C:10]1([C:11](=[O:12])[C@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:1](=[O:2])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '18\tsigma\t8\t2; 3\tsigma\t1\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].C[C:22](=[C@@:21]1CCCC1=O)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC(=O)[C@@H:22]1[C:23](=O)C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].C[C-:23]=O.C1CC(=O)[C@H:22]=[CH:21]1.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
494

---

[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:22][C:10]1([C:11](=[O:12])[C@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:1](=[O:2])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '20\tsigma\t9\t2; 8\tsigma\t3\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].C[C:22](=[C@@:21]1CCCC1=O)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@H:23](C(=O)C1)C(=O)C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].CC(=O)[C@@H-:23]C(=O)C[CH:21]=[CH2:22].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
494

---

[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:22][C:10]1([C:11](=[O:12])[C@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:1](=[O:2])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 11\tsigma\t10\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].C[C:22](=[C@@:21]1CCCC1=O)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(CC[CH2:23][C:22]1=O)C(=O)C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].CC(=O)[C@@:21](=[C:22]=O)CC[CH2-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
494

---

[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:22][C:10]1([C:11](=[O:12])[C@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:1](=[O:2])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '11\tpi\t12\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].C[C:22](=[C@@:21]1CCCC1=O)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=O CC(=O)[C@@H]1CCC[C:20]1=[O:21].C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>CC(=O)[C@@H]1CCC[C:20]1([CH:10]2CCC[C:11]2=[O:12])[O-:21].[Na+] 10,11=10,20;12=11;20,21=21
494

---

[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:22][C:10]1([C:11](=[O:12])[C@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:1](=[O:2])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '29\tsigma\t15\t2; 14\tsigma\t16\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].C[C:22](=[C@@:21]1CCCC1=O)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C:11](=[CH:10]1)[O-:12].CC(=O)[C@@H]1CCCC1=O.[Na+]>>[H:20][CH:10]([CH:21]=[CH2:22])[C:11](=[O:12])[CH2-:23].CC(=O)[C@@H]1CCCC1=O.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
494

---

[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:22][C:10]1([C:11](=[O:12])[C@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:1](=[O:2])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].C[C:22](=[C@@:21]1CCCC1=O)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
π_C=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])C.C1C[CH:10]=[C:11](C1)[O-].[Na+]>>[H:20][CH:10]1CCC[C+:11]1[O-].C[C:22](=[C@@:21]1CCCC1=O)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
494

---

[H:10031][C:10005]1=[C:10006]([C:10016]([C:10014]([C:10015]1([H:10029])[H:10030])([H:10027])[H:10028])([H:10032])[H:10033])[O-:10007].[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:22][C:10]1([C:11](=[O:12])[C@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:1](=[O:2])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '10006\tsigma\t10016\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])C.C1CC=C(C1)[O-].C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].C[C:22](=[C@@:21]1CCCC1=O)[O-:23].C1CC=C(C1)[O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-C CC(=O)[C@@H]1CCCC1=O.C1CC=[C:20]([CH2:21]1)[O-].C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>CC(=O)[C@@H]1CCCC1=O.[CH2-:21]CCC=[C:20]([CH:10]1CCC[C:11]1=[O:12])[O-].[Na+] 10,11=10,20;12=11;20,21=21
495

---

[H:10031][C:10005]1=[C:10006]([C:10016]([C:10014]([C:10015]1([H:10029])[H:10030])([H:10027])[H:10028])([H:10032])[H:10033])[O-:10007].[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:22][C:10]1([C:11](=[O:12])[C@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:1](=[O:2])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '10006\tsigma\t10007\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])C.C1CC=C(C1)[O-].C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].C[C:22](=[C@@:21]1CCCC1=O)[O-:23].C1CC=C(C1)[O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-O CC(=O)[C@@H]1CCCC1=O.C1CC=[C:20](C1)[O-:21].C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>CC(=O)[C@@H]1CCCC1=O.C1CC=[C:20](C1)[CH:10]2CCC[C:11]2=[O:12].[O-2:21].[Na+] 10,11=10,20;12=11;20,21=21
495

---

[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:22][C:10]1([C:1](=[O:2])[C@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:11](=[O:12])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tpi\t5\t2; 15\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])C(=O)C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].CC(=O)[C@:21]1=[C:22](CCC1)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])C(=O)C.[CH2:13]1[CH2:12][CH:11]=[C:10](C1)[O-].[Na+]>>[H:20][C:10](C[CH2+:13])([CH:11]=[CH2:12])[O-].CC(=O)[C@:21]1=[C:22](CCC1)[O-:23].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
497

---

[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:22][C:10]1([C:1](=[O:2])[C@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:11](=[O:12])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])C(=O)C.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].CC(=O)[C@:21]1=[C:22](CCC1)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])C(=O)C.C1CC=[C:11]([CH2:10]1)[O-].[Na+]>>[H:20][CH2:10]CCC=[C+:11][O-].CC(=O)[C@:21]1=[C:22](CCC1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
497

---

[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:10022][C:10010]1([C:10001](=[O:10002])[C@:10003]([C:10008]([C:10009]1([H:10020])[H:10021])([H:10018])[H:10019])([H:10004])[C:10011](=[O:10012])[C:10013]([H:10024])([H:10025])[H:10026])[H:10023].[H:22][C:10]1([C:1](=[O:2])[C@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:11](=[O:12])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10012\tpi\t10011\t2; 10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])C(=O)C.CC(=O)[C@@H]1CCCC1=O.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].CC(=O)[C@@H]1CCCC1=O.CC(=O)[C@:21]1=[C:22](CCC1)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])C(=O)C.C[C:11](=[O:10])[C@@H:12]1CCC[C:13]1=O.C1CC=C(C1)[O-].[Na+]>>[H:20][O:10][C:11](=[C@@H:12]CCC[C+:13]=O)C.CC(=O)[C@:21]1=[C:22](CCC1)[O-:23].C1CC=C(C1)[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
498

---

[H:31][C:5]1=[C:6]([C:16]([C:14]([C:15]1([H:29])[H:30])([H:27])[H:28])([H:32])[H:33])[O-:7].[H:10022][C:10010]1([C:10001](=[O:10002])[C@:10003]([C:10008]([C:10009]1([H:10020])[H:10021])([H:10018])[H:10019])([H:10004])[C:10011](=[O:10012])[C:10013]([H:10024])([H:10025])[H:10026])[H:10023].[H:22][C:10]1([C:1](=[O:2])[C@:3]([C:8]([C:9]1([H:20])[H:21])([H:18])[H:19])([H:4])[C:11](=[O:12])[C:13]([H:24])([H:25])[H:26])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])C(=O)C.CC(=O)[C@@H]1CCCC1=O.C1C[CH:10]=[C:11](C1)[O-:12].[Na+]>>[H:20][CH:10]1CCC[C:11]1=[O:12].CC(=O)[C@@H]1CCCC1=O.CC(=O)[C@:21]1=[C:22](CCC1)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][C@:10]1(CCCC1=O)C(=O)C.[H:20][C@:21]1(CCC[C:22]1=[O:23])C(=O)C.C1CC=C(C1)[O-].[Na+]>>[H+:11].[H:20][C@:10]1(CCCC1=O)C(=O)C.CC(=O)[C@:21]1=[C:22](CCC1)[O-:23].C1CC=C(C1)[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
498

---

[H:26][C:11]1([C:12](=[O:13])[C@:7]([C:9]([C:10]1([H:24])[H:25])([H:22])[H:23])([H:8])[C@@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([C@@H]1CCCC1=O)[O-:10]>>CC[O-:21].C[C@:20](=[O:10])[C@@H]1CCCC1=O 10=20;20,21=21
σ_C-C > σ^*_C-O CC[O:21][C@@:20](C)([C@@H:10]1[CH2:11]CCC1=O)[O-]>>CC[O-:21].C[C@@:20](=[C@@H:10]C(=O)CC[CH2+:11])[O-] 10,11=10,20;20,21=21
499

---

[H:26][C:11]1([C:12](=[O:13])[C@:7]([C:9]([C:10]1([H:24])[H:25])([H:22])[H:23])([H:8])[C@@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([C@@H]1CCCC1=O)[O-:10]>>CC[O-:21].C[C@:20](=[O:10])[C@@H]1CCCC1=O 10=20;20,21=21
n_O > σ^*_C-O CC[O:21][C@@:20](C)([C@@H]1CCCC1=[O:10])[O-]>>CC[O-:21].C[C@@:20]1([C@@H]2CCCC2=[O+:10]1)[O-] 10=20;20,21=21
499

---

[H:10026][C:10011]1([C:10012](=[O:10013])[C@:10007]([C:10009]([C:10010]1([H:10024])[H:10025])([H:10022])[H:10023])([H:10008])[C@@:10001]([C:10006]([H:10019])([H:10020])[H:10021])([O-:10002])[O:10003][C:10005]([H:10017])([H:10018])[C:10004]([H:10014])([H:10015])[H:10016])[H:10027].[H:26][C:11]1([C:12](=[O:13])[C@:7]([C:9]([C:10]1([H:24])[H:25])([H:22])[H:23])([H:8])[C@@:1]([C:6]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](C)([C@@H]1CCCC1=O)[O-].CC[O:21][C@@:20](C)([C@@H]1CCCC1=O)[O-:10]>>CC[O-:21].CCO[C@@](C)([C@@H]1CCCC1=O)[O-].C[C@:20](=[O:10])[C@@H]1CCCC1=O 10=20;20,21=21
σ_C-C > σ^*_C-O CCO[C@@:10]([CH3:11])([C@@H]1CCCC1=O)[O-].CC[O:21][C@@:20](C)([C@@H]1CCCC1=O)[O-]>>[CH3+:11].CC[O-:21].CCO[C@:10]([C@@H]1CCCC1=O)([C@:20](C)([C@@H]2CCCC2=O)[O-])[O-] 10,11=10,20;20,21=21
501

---

[H:27][C:7](=[C:8]([O-:9])[O:12][C:11]([H:25])([H:26])[C:10]([H:22])([H:23])[H:24])[H:28].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t17\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.CCO[C:11](=[CH2:10])[O-:12].[Na+]>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OCC.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20](C)OC(=O)C.CCO[C:11](=[CH2:10])[O-:12].[Na+]>>[H-:21].CCO[C:11](=[O:12])[CH2:10][CH:20](C)OC(=O)C.[Na+] 10,11=10,20;12=11;20,21=21
502

---

[H:27][C:7](=[C:8]([O-:9])[O:12][C:11]([H:25])([H:26])[C:10]([H:22])([H:23])[H:24])[H:28].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '19\tsigma\t6\t2; 1\tsigma\t5\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.CCO[C:11](=[CH2:10])[O-:12].[Na+]>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OCC.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=O)[O:23]CC.CCO[C:11](=[CH2:10])[O-:12].[Na+]>>[H:20][CH2:10][C:11](=[O:12])OCC.CC[O-:23].[CH2:21]=[C:22]=O.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
502

---

[H:27][C:7](=[C:8]([O-:9])[O:12][C:11]([H:25])([H:26])[C:10]([H:22])([H:23])[H:24])[H:28].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '6\tsigma\t19\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.CCO[C:11](=[CH2:10])[O-:12].[Na+]>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OCC.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20]C(=O)OCC.CCO[C:11](=[CH2:10])[O-:12].[Na+]>>[H-:21].CCO[C:11](=[O:12])[CH2:10][CH2:20]C(=O)OCC.[Na+] 10,11=10,20;12=11;20,21=21
502

---

[H:27][C:7](=[C:8]([O-:9])[O:12][C:11]([H:25])([H:26])[C:10]([H:22])([H:23])[H:24])[H:28].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.CCO[C:11](=[CH2:10])[O-:12].[Na+]>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OCC.[Na+] 10,11=10,20;12=11;20,21=21
σ_O-C > π^*_C=O CCO[C:20](=[O:21])C.C[CH2:11][O:10]C(=C)[O-].[Na+]>>C[CH2+:11].CCO[C:20](C)([O-:21])[O:10]C(=C)[O-].[Na+] 10,11=10,20;20,21=21
502

---

[H:27][C:7](=[C:8]([O-:9])[O:12][C:11]([H:25])([H:26])[C:10]([H:22])([H:23])[H:24])[H:28].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 12\tsigma\t11\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.CCO[C:11](=[CH2:10])[O-:12].[Na+]>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OCC.[Na+] 10,11=10,20;12=11;20,21=21
σ_O-C > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.C[CH2:13][O:12][C:11](=[CH2:10])[O-].[Na+]>>C[CH2+:13].CCO[C:20](C)([CH2:10][C:11](=[O:12])[O-])[O-:21].[Na+] 10,11=10,20;12,13=11,12;20,21=21
502

---

[H:27][C:7](=[C:8]([O-:9])[O:12][C:11]([H:25])([H:26])[C:10]([H:22])([H:23])[H:24])[H:28].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.CCO[C:11](=[CH2:10])[O-:12].[Na+]>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OCC.[Na+] 10,11=10,20;12=11;20,21=21
π_C=C > π^*_C=O CCO[C:20](=[O:21])C.CCO[C:10](=[CH2:11])[O-].[Na+]>>CCO[C:20](C)([C:10]([CH2+:11])([O-])OCC)[O-:21].[Na+] 10,11=10,20;20,21=21
502

---

[H:27][C:7](=[C:8]([O-:9])[O:12][C:11]([H:25])([H:26])[C:10]([H:22])([H:23])[H:24])[H:28].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('27\tsigma\t7\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.CCO[C:11](=[CH2:10])[O-:12].[Na+]>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OCC.[Na+] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11]=C([O-])OCC.CCO[C:20](=[O:21])C.[Na+]>>[H:10][C:20](C)([O-:21])OCC.CCOC(=[CH+:11])[O-].[Na+] 10,11=10,20;20,21=21
502

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C@:1]([C:10]([H:20])([H:21])[H:22])([O-:2])[O:3][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t9\t2; 7\tpi\t8\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])OCC)[C@](C)([O-:10])OCC>>[H:20][O:10][C@@](C)([CH:21]=[C:22]([O-:23])OCC)OCC 10=20;20,21=21,22;22,23=23
505

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C@:1]([C:10]([H:20])([H:21])[H:22])([O-:2])[O:3][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t23\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O[C@](C)(CC(=O)OCC)[O-:10]>>[H-:21].CCOC(=O)C[C@@]1([O:10][CH:20](O1)C)C 10=20;20,21=21
505

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C@:1]([C:10]([H:20])([H:21])[H:22])([O-:2])[O:3][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
σ_C-O > σ^*_C-O C[CH2:10][O:11]C(=O)C[C@:20](C)([O-])[O:21]CC>>C[CH2:10][C@@:20](C)(CC(=O)[O+:11])[O-].CC[O-:21] 10,11=10,20;20,21=21
505

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C@:1]([C:10]([H:20])([H:21])[H:22])([O-:2])[O:3][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t7\t2; 9\tsigma\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-O [H:13][CH:12]([C:11](=[O:10])OCC)[C@:20](C)([O-])[O:21]CC>>[H+:13].CC[O-:21].CCO[C:11]1=[CH:12][C@@:20]([O:10]1)(C)[O-] 10,11=10,20;12,13=11,12;20,21=21
505

---

[H:32][C:5](=[C:6]([O-:7])[O:16][C:15]([H:30])([H:31])[C:14]([H:27])([H:28])[H:29])[H:33].[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[C:3]([H:4])([H:18])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '9\tpi\t8\t2; 3\tsigma\t1\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CCO[C:11](=[CH2:10])[O-:12].[Na+]>>[H:20][CH2:10][C:11](=[O:12])OCC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_O=C > σ^*_C-C CCO[C:11](=[CH2:10])[O-:12].CCO[C:23](=O)[CH2:22][C:21](=[O:20])C.[Na+]>>CCO[C-:23]=O.CCO[C:11](=[O:12])[CH2:10][O:20][C:21](=[CH2:22])C.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
508

---

[H:32][C:5](=[C:6]([O-:7])[O:16][C:15]([H:30])([H:31])[C:14]([H:27])([H:28])[H:29])[H:33].[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[C:3]([H:4])([H:18])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CCO[C:11](=[CH2:10])[O-:12].[Na+]>>[H:20][CH2:10][C:11](=[O:12])OCC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:11](=O)[CH3:10])[C:22](=[O:23])OCC.CCOC(=C)[O-].[Na+]>>[H:20][CH3:10].CCOC(=C)[O-].CCO[C:22](=[CH:21][C+:11]=O)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
508

---

[H:32][C:5](=[C:6]([O-:7])[O:16][C:15]([H:30])([H:31])[C:14]([H:27])([H:28])[H:29])[H:33].[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[C:3]([H:4])([H:18])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CCO[C:11](=[CH2:10])[O-:12].[Na+]>>[H:20][CH2:10][C:11](=[O:12])OCC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O:10][C:11](=C)[O-].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].C=[C+:11][O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
508

---

[H:32][C:5](=[C:6]([O-:7])[O:16][C:15]([H:30])([H:31])[C:14]([H:27])([H:28])[H:29])[H:33].[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[C:3]([H:4])([H:18])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CCO[C:11](=[CH2:10])[O-:12].[Na+]>>[H:20][CH2:10][C:11](=[O:12])OCC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CCOC(=C)[O-:10].[Na+]>>[H:20][O:10]C(=C)OCC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
508

---

[H:32][C:5](=[C:6]([O-:7])[O:16][C:15]([H:30])([H:31])[C:14]([H:27])([H:28])[H:29])[H:33].[H:24][C:13]([H:25])([H:26])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:8](=[O:9])[O:10][C:11]([H:19])([H:20])[C:12]([H:21])([H:22])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CCO[C:11](=[CH2:10])[O-:12].[Na+]>>[H:20][CH2:10][C:11](=[O:12])OCC.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O:11][C:10](=C)[O-].[Na+]>>[H:20][C:10](=C)[O-].CC[O+:11].CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
511

---

[H:32][C:5](=[C:6]([O-:7])[O:16][C:15]([H:30])([H:31])[C:14]([H:27])([H:28])[H:29])[H:33].[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[C:3]([H:4])([H:18])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CCO[C:11](=[CH2:10])[O-:12].[Na+]>>[H:20][CH2:10][C:11](=[O:12])OCC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH:21](C(=O)C)[C:22](=O)[O:23]CC.CCO[C:11](=[CH2:10])[O-:12].[Na+]>>[H:20][CH2:10][C:11](=[O:12])OCC.CC[O-:23].CC(=O)[CH:21]=[C:22]=O.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
513

---

[H:10032][C:10005](=[C:10006]([O-:10007])[O:10016][C:10015]([H:10030])([H:10031])[C:10014]([H:10027])([H:10028])[H:10029])[H:10033].[H:32][C:5](=[C:6]([O-:7])[O:16][C:15]([H:30])([H:31])[C:14]([H:27])([H:28])[H:29])[H:33].[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[C:3]([H:4])([H:18])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '10032\tsigma\t10005\t2; 10006\tsigma\t10007\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CCOC(=C)[O-].CCO[C:11](=[CH2:10])[O-:12].[Na+]>>[H:20][CH2:10][C:11](=[O:12])OCC.CCOC(=C)[O-].CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH:21]=[C:22]([O-:23])OCC.CCO[C:11](=[CH2:10])[O-:12].CCOC(=O)CC(=O)C.[Na+]>>[H:20][CH2:10][C:11](=[O:12])OCC.CCO[C:22]#[CH:21].CCOC(=O)CC(=O)C.[O-2:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
514

---

[H:32][C:5](=[C:6]([O-:7])[O:16][C:15]([H:30])([H:31])[C:14]([H:27])([H:28])[H:29])[H:33].[H:24][C:13]([H:25])([H:26])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:8](=[O:9])[O:10][C:11]([H:19])([H:20])[C:12]([H:21])([H:22])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CCO[C:11](=[CH2:10])[O-:12].[Na+]>>[H:20][CH2:10][C:11](=[O:12])OCC.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.C[CH2:11][O:10]C(=C)[O-].[Na+]>>[H:20][O:10]C(=C)[O-].C[CH2+:11].CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
516

---

[H:32][C:5](=[C:6]([O-:7])[O:16][C:15]([H:30])([H:31])[C:14]([H:27])([H:28])[H:29])[H:33].[H:10024][C:10013]([H:10025])([H:10026])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10018])[C:10008](=[O:10009])[O:10010][C:10011]([H:10019])([H:10020])[C:10012]([H:10021])([H:10022])[H:10023].[H:24][C:13]([H:25])([H:26])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:8](=[O:9])[O:10][C:11]([H:19])([H:20])[C:12]([H:21])([H:22])[H:23].[Na+:17]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CCO[C:11](=[CH2:10])[O-:12].CCOC(=O)CC(=O)C.[Na+]>>[H:20][CH2:10][C:11](=[O:12])OCC.CCOC(=O)CC(=O)C.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12]([C:11](=[O:10])C)C(=O)OCC.[H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CCOC(=C)[O-].[Na+]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C(=O)OCC)C.CCOC(=C)[O-].CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
517

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C@@:1]([C:10]([H:20])([H:21])[H:22])([O-:2])[O:3][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t13\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]COC(=O)C[C@@](C)([O-:10])OCC>>[H-:21].CCO[C@]1(CC(=O)OC[CH2:20][O:10]1)C 10=20;20,21=21
518

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C@@:1]([C:10]([H:20])([H:21])[H:22])([O-:2])[O:3][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tsigma\t10\t2; 1\tsigma\t9\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@:22]([CH2:23]C(=O)OCC)([O-:10])OCC>>[H:20][O:10][C@:22](=[CH2:21])OCC.CCOC(=O)[CH2-:23] 10=20;20,21=21,22;22,23=23
518

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C@@:1]([C:10]([H:20])([H:21])[H:22])([O-:2])[O:3][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)C[C@@](C)([O-:10])O[CH2:21][CH3:20]>>CCOC(=O)C[C@@](C)([O:10][CH3:20])O[CH2-:21] 10=20;20,21=21
518

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C@@:1]([C:10]([H:20])([H:21])[H:22])([O-:2])[O:3][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C(=O)OCC)[C@@:20](C)([O-])[O:21]CC>>[H+:11].CC[O-:21].CCOC(=O)[CH:10]=[C@:20](C)[O-] 10,11=10,20;20,21=21
518

---

[H:10013][C:10004]([H:10014])([H:10015])[C:10005]([H:10016])([H:10017])[O:10006][C:10007](=[O:10008])[C:10009]([H:10018])([H:10019])[C@@:10001]([C:10010]([H:10020])([H:10021])[H:10022])([O-:10002])[O:10003][C:10011]([H:10023])([H:10024])[C:10012]([H:10025])([H:10026])[H:10027].[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C@@:1]([C:10]([H:20])([H:21])[H:22])([O-:2])[O:3][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10009\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@](C)([O-])OCC.CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C.CCOC(=O)C[C@@](C)([O-])OCC 10=20;20,21=21
σ_C-C > σ^*_C-O CCOC(=O)[CH2:11][C@@:10](C)([O-])OCC.CCOC(=O)C[C@@:20](C)([O-])[O:21]CC>>CC[O-:21].CCOC(=O)[CH2+:11].CCOC(=O)C[C@@:20](C)([C@:10](C)([O-])OCC)[O-] 10,11=10,20;20,21=21
520

---

[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[O-:9])[H:17].[H:12][C:1](=[O:2])[C:4]([H:6])([H:10])[H:11].[Li+:3]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t1\t2')
n_O > π_C=C > π^*_C=O [Li+].C[CH:20]=[O:21].C[C:11](=[CH2:10])[O-:12]>>[Li+].C[CH:20]([CH2:10][C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [Li+].[CH3:20][CH:21]=O.C[C:11](=[CH2:10])[O-:12]>>[Li+].[CH3:20][CH2:10][C:11](=[O:12])C.[CH-:21]=O 10,11=10,20;12=11;20,21=21
521

---

[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[O-:9])[H:17].[H:12][C:1](=[O:2])[C:4]([H:6])([H:10])[H:11].[Li+:3]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > π_C=C > π^*_C=O [Li+].C[CH:20]=[O:21].C[C:11](=[CH2:10])[O-:12]>>[Li+].C[CH:20]([CH2:10][C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C [Li+].C[CH:21]=[O:20].C[C:11](=[CH2:10])[O-:12]>>[Li+].C[CH-:21][O:20][CH2:10][C:11](=[O:12])C 10,11=10,20;12=11;20,21=21
521

---

[H:10016][C:10007](=[C:10008]([C:10005]([H:10013])([H:10014])[H:10015])[O-:10009])[H:10017].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[O-:9])[H:17].[H:12][C:1](=[O:2])[C:4]([H:6])([H:10])[H:11].[Li+:3]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10013\tsigma\t10005\t2; 10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=O [Li+].C[CH:20]=[O:21].CC(=C)[O-].C[C:11](=[CH2:10])[O-:12]>>[Li+].C[CH:20]([CH2:10][C:11](=[O:12])C)[O-:21].CC(=C)[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=C)[O-:23].[Li+].CC=O.C[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])C.[Li+].CC=O.C=[C:22]=[CH2:21].[O-2:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
522

---

[H:18][C:10]([H:19])([H:20])[C:8](=[O:9])[C:5]([H:16])([H:17])[C@@:3]([H:4])([C:2]([H:13])([H:14])[H:15])[O-:1].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](CC(=O)C)[O-:10]>>[H:20][O:10][C@H](C)CC(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH2+:20].C[C@H](CC(=O)C)[O-:10]>>[H-:21].C[C@H](CC(=O)C)[O:10][OH2+:20] 10=20;20,21=21
524

---

[H:18][C:10]([H:19])([H:20])[C:8](=[O:9])[C:5]([H:16])([H:17])[C@@:3]([H:4])([C:2]([H:13])([H:14])[H:15])[O-:1].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tpi\t8\t2; 10\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](CC(=O)C)[O-:10]>>[H:20][O:10][C@H](C)CC(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])C[C@@H](C)[O-:10].[OH3+]>>[H-:23].C[C@@H]1C[C:21](=[CH2:22])[O:20][O:10]1.[OH3+] 10=20;20,21=21,22;22,23=23
524

---

[H:18][C:10]([H:19])([H:20])[C:8](=[O:9])[C:5]([H:16])([H:17])[C@@:3]([H:4])([C:2]([H:13])([H:14])[H:15])[O-:1].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tpi\t8\t2; 5\tsigma\t16\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](CC(=O)C)[O-:10]>>[H:20][O:10][C@H](C)CC(=O)C.[OH2:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH:12]([C@@H](C)[O-])[C:11](=[O:10])C.[H:20][OH2+:21]>>[H+:13].[H:20][O:10][C:11](=[CH:12][C@@H](C)[O-])C.[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
524

---

[H:18][C:10]([H:19])([H:20])[C:8](=[O:9])[C:5]([H:16])([H:17])[C@:3]([H:4])([C:2]([H:13])([H:14])[H:15])[O-:1].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tsigma\t5\t2; 8\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CC(=O)C)[O-:10]>>[H:20][O:10][C@@H](C)CC(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([C@H](C)[O-:10])[C:22](=O)[CH3:23].[OH3+]>>[H:20][O:10][C@@H](C)[CH:21]=[C:22]=O.[CH3-:23].[OH3+] 10=20;20,21=21,22;22,23=23
527

---

[H:16][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:17])[H:18])[C:1](=[O:2])[H:21])[H:19])[H:20].[H:26][C:7]1=[C:8]([C:15]([C:13]([C:14]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[Li+:3]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '17\tsigma\t5\t2; 4\tpi\t12\t2')
n_O > π_C=C > π^*_C=O [Li+].c1ccc(cc1)[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>[Li+].c1ccc(cc1)[CH:20]([CH:10]2CCC[C:11]2=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)C=O.[Li+].C1C[CH:10]=[C:11](C1)[O-:12]>>[H:20][CH:10]1CCC[C:11]1=[O:12].[Li+].[cH-:23]=cc(=c[c:21]=[cH:22])C=O 10,11=10,20;12=11;20,21=21,22;22,23=23
530

---

[H:16][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:17])[H:18])[C:1](=[O:2])[H:21])[H:19])[H:20].[H:26][C:7]1=[C:8]([C:15]([C:13]([C:14]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[Li+:3]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '6\tsigma\t18\t2')
n_O > π_C=C > π^*_C=O [Li+].c1ccc(cc1)[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>[Li+].c1ccc(cc1)[CH:20]([CH:10]2CCC[C:11]2=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][c:20]1ccccc1C=O.[Li+].C1C[CH:10]=[C:11](C1)[O-:12]>>[H-:21].[Li+].c1cc[c:20](c(c1)C=O)[CH:10]2CCC[C:11]2=[O:12] 10,11=10,20;12=11;20,21=21
530

---

[H:16][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:17])[H:18])[C:1](=[O:2])[H:21])[H:19])[H:20].[H:26][C:7]1=[C:8]([C:15]([C:13]([C:14]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[Li+:3]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '19\tsigma\t11\t2; 10\tsigma\t6\t2')
n_O > π_C=C > π^*_C=O [Li+].c1ccc(cc1)[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>[Li+].c1ccc(cc1)[CH:20]([CH:10]2CCC[C:11]2=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1C=O.[Li+].C1C[CH:10]=[C:11](C1)[O-:12]>>[H:20][CH:10]1CCC[C:11]1=[O:12].[Li+].[cH-:23]1[cH]cc[c:21][c:22]1C=O 10,11=10,20;12=11;20,21=21,22;22,23=23
530

---

[H:16][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:17])[H:18])[C:1](=[O:2])[H:21])[H:19])[H:20].[H:26][C:7]1=[C:8]([C:15]([C:13]([C:14]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[Li+:3]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2; 10\tpi\t11\t2')
n_O > π_C=C > π^*_C=O [Li+].c1ccc(cc1)[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>[Li+].c1ccc(cc1)[CH:20]([CH:10]2CCC[C:11]2=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > π^*_C-C [Li+].c1c[cH:23][c:22](cc1)[CH:21]=[O:20].C1C[CH:10]=[C:11](C1)[O-:12]>>[Li+].[cH-:23]=cc=cc=[c:22]=[CH:21][O:20][CH:10]1CCC[C:11]1=[O:12] 10,11=10,20;12=11;20,21=21,22;22,23=23
530

---

[H:16][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:17])[H:18])[C:1](=[O:2])[H:21])[H:19])[H:20].[H:26][C:7]1=[C:8]([C:15]([C:13]([C:14]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[Li+:3]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10\tsigma\t1\t2')
n_O > π_C=C > π^*_C=O [Li+].c1ccc(cc1)[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>[Li+].c1ccc(cc1)[CH:20]([CH:10]2CCC[C:11]2=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [Li+].c1cc[c:20](cc1)[CH:21]=O.C1C[CH:10]=[C:11](C1)[O-:12]>>[Li+].[CH-:21]=O.c1cc[c:20](cc1)[CH:10]2CCC[C:11]2=[O:12] 10,11=10,20;12=11;20,21=21
530

---

[H:16][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:17])[H:18])[C:1](=[O:2])[H:21])[H:19])[H:20].[H:26][C:7]1=[C:8]([C:15]([C:13]([C:14]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[Li+:3]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '13\tsigma\t14\t2')
n_O > π_C=C > π^*_C=O [Li+].c1ccc(cc1)[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>[Li+].c1ccc(cc1)[CH:20]([CH:10]2CCC[C:11]2=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [Li+].c1ccc(cc1)C=O.[CH2:20]1[CH2:21][CH:10]=[C:11](C1)[O-:12]>>[Li+].[CH2-:21][CH:10]1[CH2:20]C[C:11]1=[O:12].c1ccc(cc1)C=O 10,11=10,20;12=11;20,21=21
530

---

[H:16][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:17])[H:18])[C:1](=[O:2])[H:21])[H:19])[H:20].[H:26][C:7]1=[C:8]([C:15]([C:13]([C:14]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[Li+:3]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '17\tsigma\t5\t2')
n_O > π_C=C > π^*_C=O [Li+].c1ccc(cc1)[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>[Li+].c1ccc(cc1)[CH:20]([CH:10]2CCC[C:11]2=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][c:21]1cccc(c1)C=O.[Li+].C1C[CH:10]=[C:11](C1)[O-:12]>>[H:20][CH:10]1CCC[C:11]1=[O:12].[Li+].c1c[c-:21]cc(c1)C=O 10,11=10,20;12=11;20,21=21
530

---

[H:16][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:17])[H:18])[C:1](=[O:2])[H:21])[H:19])[H:20].[H:26][C:7]1=[C:8]([C:15]([C:13]([C:14]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[Li+:3]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tpi\t4\t2; 5\tsigma\t17\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O [Li+].c1ccc(cc1)[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>[Li+].c1ccc(cc1)[CH:20]([CH:10]2CCC[C:11]2=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_C-C > π^*_C=O [H:13][c:12]1[cH:11][cH:10]cc(c1)[CH:20]=[O:21].[Li+].C1CC=C(C1)[O-]>>[H+:13].[Li+].[cH:11]=[c:12]c=c1c[cH:10][CH:20]1[O-:21].C1CC=C(C1)[O-] 10,11=10,20;12,13=11,12;20,21=21
530

---

[H:16][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:17])[H:18])[C:1](=[O:2])[H:21])[H:19])[H:20].[H:26][C:7]1=[C:8]([C:15]([C:13]([C:14]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[Li+:3]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tpi\t10\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O [Li+].c1ccc(cc1)[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>[Li+].c1ccc(cc1)[CH:20]([CH:10]2CCC[C:11]2=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
π_C-C > π^*_C=O [Li+].c1c[cH:10][c:11](cc1)[CH:20]=[O:21].C1CC=C(C1)[O-]>>[Li+].c1cc[c+:11][CH:20]([cH:10]c1)[O-:21].C1CC=C(C1)[O-] 10,11=10,20;20,21=21
530

---

[H:16][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:17])[H:18])[C:1](=[O:2])[H:21])[H:19])[H:20].[H:26][C:7]1=[C:8]([C:15]([C:13]([C:14]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[Li+:3]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tsigma\t12\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O [Li+].c1ccc(cc1)[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>[Li+].c1ccc(cc1)[CH:20]([CH:10]2CCC[C:11]2=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_C:C > π^*_C=O [Li+].c1[cH:11][cH:10]c(cc1)[CH:20]=[O:21].C1CC=C(C1)[O-]>>[Li+].c1c[cH+:11][cH:10]2c(c1)[CH:20]2[O-:21].C1CC=C(C1)[O-] 10,11=10,20;20,21=21
530

---

[H:16][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:17])[H:18])[C:1](=[O:2])[H:21])[H:19])[H:20].[H:26][C:7]1=[C:8]([C:15]([C:13]([C:14]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[Li+:3]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O [Li+].c1ccc(cc1)[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>[Li+].c1ccc(cc1)[CH:20]([CH:10]2CCC[C:11]2=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O [Li+].c1ccc(cc1)[CH:20]=[O:21].[CH2:11]1[CH2:10]C=C(C1)[O-]>>[Li+].[CH2+:11]CC(=C[CH2:10][CH:20](c1ccccc1)[O-:21])[O-] 10,11=10,20;20,21=21
530

---

[H:16][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:17])[H:18])[C:1](=[O:2])[H:21])[H:19])[H:20].[H:26][C:7]1=[C:8]([C:15]([C:13]([C:14]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[Li+:3]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2; 14\tsigma\t24\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O [Li+].c1ccc(cc1)[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>[Li+].c1ccc(cc1)[CH:20]([CH:10]2CCC[C:11]2=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_C=C > π^*_C=O [H:13][CH:12]1CC[C:10](=[CH:11]1)[O-].[Li+].c1ccc(cc1)[CH:20]=[O:21]>>[H+:13].[Li+].c1ccc(cc1)[CH:20]([C:10]2(CC[CH:12]=[CH:11]2)[O-])[O-:21] 10,11=10,20;12,13=11,12;20,21=21
530

---

[H:16][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:17])[H:18])[C:1](=[O:2])[H:21])[H:19])[H:20].[H:26][C:7]1=[C:8]([C:15]([C:13]([C:14]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[Li+:3]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t9\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O [Li+].c1ccc(cc1)[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>[Li+].c1ccc(cc1)[CH:20]([CH:10]2CCC[C:11]2=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-O > π^*_C=O [Li+].c1ccc(cc1)[CH:20]=[O:21].C1CC=[C:10](C1)[O-:11]>>[Li+].c1ccc(cc1)[CH:20]([C:10]2=CCCC2)[O-:21].[O:11] 10,11=10,20;20,21=21
530

---

[H:16][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:17])[H:18])[C:1](=[O:2])[H:21])[H:19])[H:20].[H:10026][C:10007]1=[C:10008]([C:10015]([C:10013]([C:10014]1([H:10024])[H:10025])([H:10022])[H:10023])([H:10027])[H:10028])[O-:10009].[H:26][C:7]1=[C:8]([C:15]([C:13]([C:14]1([H:24])[H:25])([H:22])[H:23])([H:27])[H:28])[O-:9].[Li+:3]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10027\tsigma\t10015\t2; 10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=O [Li+].c1ccc(cc1)[CH:20]=[O:21].C1CC=C(C1)[O-].C1C[CH:10]=[C:11](C1)[O-:12]>>[Li+].c1ccc(cc1)[CH:20]([CH:10]2CCC[C:11]2=[O:12])[O-:21].C1CC=C(C1)[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CCC=[C:22]1[O-:23].[Li+].c1ccc(cc1)C=O.C1C[CH:10]=[C:11](C1)[O-:12]>>[H:20][CH:10]1CCC[C:11]1=[O:12].[Li+].c1ccc(cc1)C=O.C1CC=[C:22]=[CH:21]1.[O-2:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
531

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@:10]([H:11])([C@@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@H]([C@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@H](c1ccccc1)[C@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)[C@H]([C@H]2CCCC2=O)[O-:10].[OH3+]>>[H:20][O:10][C@H]([c-:23]1[cH]cc[c:21][cH:22]1)[C@H]2CCCC2=O.[OH3+] 10=20;20,21=21,22;22,23=23
533

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@:10]([H:11])([C@@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tpi\t9\t2; 8\tsigma\t24\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@H]([C@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@H](c1ccccc1)[C@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][cH:20]ccc1[C@H]([C@H]2CCCC2=O)[O-:10].[OH3+]>>[H-:23].[cH:21]=[c:22]c1cc[cH:20][O:10][C@H]1[C@H]2CCCC2=O.[OH3+] 10=20;20,21=21,22;22,23=23
533

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@:10]([H:11])([C@@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '30\tsigma\t16\t2; 17\tpi\t18\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@H]([C@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@H](c1ccccc1)[C@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1CC[C@@H]([C:22]1=[O:23])[C@@H](c2ccccc2)[O-:10].[OH3+]>>[H:20][O:10][C@H](c1ccccc1)[C@H]2CC[CH:21]=[C:22]2[O-:23].[OH3+] 10=20;20,21=21,22;22,23=23
533

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@:10]([H:11])([C@@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@H]([C@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@H](c1ccccc1)[C@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].c1[cH:11][cH:10]c(cc1)[C@H]([C@H]2CCCC2=O)[O-]>>[H:20][cH:10]1[cH+:11]cccc1[C@H]([C@H]2CCCC2=O)[O-].[OH2:21] 10,11=10,20;20,21=21
533

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@:10]([H:11])([C@@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@H]([C@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@H](c1ccccc1)[C@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].c1cc[c:11](cc1)[C@H:10]([C@H]2CCCC2=O)[O-]>>[H][C@:10]([H:20])([C@H]1CCCC1=O)[O-].c1cc[c+:11]cc1.[OH2:21] 10,11=10,20;20,21=21
533

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@:10]([H:11])([C@@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tpi\t5\t2; 10\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@H]([C@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@H](c1ccccc1)[C@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_H-O [H:13][C@@:12]([c:11]1[cH:10]cccc1)([C@H]2CCCC2=O)[O-].[H:20][OH2+:21]>>[H+:13].[H:20][cH:10]=cc=cc=[c:11]=[C@:12]([C@H]1CCCC1=O)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
533

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@@:10]([H:11])([C@@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tpi\t2\t2; 3\tpi\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@@H]([C@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@@H](c1ccccc1)[C@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C [cH:21]1[cH:20]cc([cH:23][cH:22]1)[C@@H]([C@H]2CCCC2=O)[O-:10].[OH3+]>>[cH-:23]=c1c[cH:20][O:10][C@@H]1[C@H]2CCCC2=O.[cH:21]=[cH:22].[OH3+] 10=20;20,21=21,22;22,23=23
536

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@@:10]([H:11])([C@@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tpi\t8\t2; 9\tpi\t2\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@@H]([C@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@@H](c1ccccc1)[C@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C [cH:23]1[cH:22][cH:21][c:20](cc1)[C@@H]([C@H]2CCCC2=O)[O-:10].[OH3+]>>[cH-:23]=cc=[c:20]1[C@H]([O:10]1)[C@H]2CCCC2=O.[cH:22]=[cH:21].[OH3+] 10=20;20,21=21,22;22,23=23
536

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@@:10]([H:11])([C@@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@@H]([C@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@@H](c1ccccc1)[C@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@@H:11]([C@H:10]2CCCC2=O)[O-]>>[H][C@:10]1(CCCC1=O)[H:20].c1ccc(cc1)[C@H+:11][O-].[OH2:21] 10,11=10,20;20,21=21
536

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@:10]([H:11])([C@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t9\t2; 2\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@H]([C@@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@H](c1ccccc1)[C@@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)[C@H]([C@@H]2CCCC2=O)[O-:10].[OH3+]>>[H:20][O:10][C@H](c1c[cH-:23][cH:22][c:21]c1)[C@@H]2CCCC2=O.[OH3+] 10=20;20,21=21,22;22,23=23
539

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@:10]([H:11])([C@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t23\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@H]([C@@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@H](c1ccccc1)[C@@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccccc1[C@H]([C@@H]2CCCC2=O)[O-:10].[OH3+]>>[H-:21].c1cc[c:20]2c(c1)[C@@H]([O:10]2)[C@@H]3CCCC3=O.[OH3+] 10=20;20,21=21
539

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@:10]([H:11])([C@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tpi\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@H]([C@@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@H](c1ccccc1)[C@@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][OH2+:21].[cH:10]1[cH:11]cc(cc1)[C@H]([C@@H]2CCCC2=O)[O-]>>[H:20][cH:10]=cc=c(c=[cH+:11])[C@H]([C@@H]1CCCC1=O)[O-].[OH2:21] 10,11=10,20;20,21=21
539

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@@:10]([H:11])([C@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '23\tsigma\t4\t2; 3\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@@H]([C@@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@@H](c1ccccc1)[C@@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][c:22]1cccc([c:21]1[H:20])[C@@H]([C@@H]2CCCC2=O)[O-:10].[OH3+]>>[H-:23].[H:20][O:10][C@@H](c1ccc[c:22][c:21]1)[C@@H]2CCCC2=O.[OH3+] 10=20;20,21=21,22;22,23=23
542

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@@:10]([H:11])([C@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t9\t2; 8\tpi\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@@H]([C@@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@@H](c1ccccc1)[C@@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[c:23]([cH:22]1)[C@@H]([C@@H]2CCCC2=O)[O-:10].[OH3+]>>[H:20][O:10][C@@H]([c-:23]=cc=c[c:21]=[cH:22])[C@@H]1CCCC1=O.[OH3+] 10=20;20,21=21,22;22,23=23
542

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@@:10]([H:11])([C@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tpi\t17\t2; 12\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@@H]([C@@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@@H](c1ccccc1)[C@@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C c1ccc(cc1)[C@@H:23]([C@@H:22]2CCC[C:21]2=[O:20])[O-:10].[OH3+]>>c1ccc(cc1)[C@H-:23][O:10][O:20][C:21]2=[C@H:22]CCC2.[OH3+] 10=20;20,21=21,22;22,23=23
542

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@@:10]([H:11])([C@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@@H]([C@@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@@H](c1ccccc1)[C@@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@:20]1(CCCC1=O)[C@H](c2ccccc2)[O-:10].[OH3+]>>[H-:21].c1ccc(cc1)[C@H]2[C@@:20]3([O:10]2)CCCC3=O.[OH3+] 10=20;20,21=21
542

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@@:10]([H:11])([C@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t14\t2; 12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@@H]([C@@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@@H](c1ccccc1)[C@@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCC(=O)[C@:22]1([H:23])[C@H](c2ccccc2)[O-:10].[OH3+]>>[H-:23].[H:20][O:10][C@@H](c1ccccc1)[C@:22]2=[CH:21]CCC2=O.[OH3+] 10=20;20,21=21,22;22,23=23
542

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@@:10]([H:11])([C@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t14\t2; 15\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@@H]([C@@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@@H](c1ccccc1)[C@@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C(=O)[C@@H]1[C@H](c2ccccc2)[O-:10].[OH3+]>>[H:20][O:10][C@@H](c1ccccc1)[C@H]([CH:21]=[CH2:22])C(=O)[CH2-:23].[OH3+] 10=20;20,21=21,22;22,23=23
542

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@@:10]([H:11])([C@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@@H]([C@@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@@H](c1ccccc1)[C@@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C c1ccc(cc1)[C@@H]([C@@H]2CC[CH2:20][C:21]2=O)[O-:10].[OH3+]>>c1ccc(cc1)[C@H]2[C@H](CC[CH2:20][O:10]2)[C-:21]=O.[OH3+] 10=20;20,21=21
542

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@@:10]([H:11])([C@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@@H]([C@@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@@H](c1ccccc1)[C@@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1C[C@H](C(=O)C1)[C@H](c2ccccc2)[O-:10].[OH3+]>>[H:20][O:10][C@@H](c1ccccc1)[C@@H]2C[CH-:21]CC2=O.[OH3+] 10=20;20,21=21
542

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@@:10]([H:11])([C@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tpi\t2\t2; 3\tsigma\t22\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@@H]([C@@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@@H](c1ccccc1)[C@@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_H-O [H:13][c:12]1[cH:11][cH:10]cc(c1)[C@@H]([C@@H]2CCCC2=O)[O-].[H:20][OH2+:21]>>[H+:13].[H:20][cH:10]=cc(=c[c:12]=[cH:11])[C@@H]([C@@H]1CCCC1=O)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
542

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@@:10]([H:11])([C@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tpi\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@@H]([C@@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@@H](c1ccccc1)[C@@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][OH2+:21].c1c[cH:11][c:10](cc1)[C@@H]([C@@H]2CCCC2=O)[O-]>>[H:20][c:10](=cc=cc=[cH+:11])[C@@H]([C@@H]1CCCC1=O)[O-].[OH2:21] 10,11=10,20;20,21=21
542

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@@:10]([H:11])([C@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@@H]([C@@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@@H](c1ccccc1)[C@@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@@H:11]([C@@H]2CCCC2=O)[O-:10]>>[H:20][O-:10].c1ccc(cc1)[C@H+:11][C@@H]2CCCC2=O.[OH2:21] 10,11=10,20;20,21=21
542

---

[H:21][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:22])[H:23])[C@@:10]([H:11])([C@:12]2([C:17](=[O:18])[C:16]([C:15]([C:14]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:13])[O-:1])[H:24])[H:25].[H:6][O+:7]([H:19])[H:20]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('22\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[C@@H]([C@@H]2CCCC2=O)[O-:10]>>[H:20][O:10][C@@H](c1ccccc1)[C@@H]2CCCC2=O.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cccc(c1)[C@@H]([C@@H]2CCCC2=O)[O-].[H:20][OH2+:21]>>[H:10][H:20].c1c[c+:11]cc(c1)[C@@H]([C@@H]2CCCC2=O)[O-].[OH2:21] 10,11=10,20;20,21=21
542

---

[H:33][C:4](=[C:3]([H:32])[C:1](=[O:2])[C:16]([H:29])([H:30])[H:31])[H:34].[H:23]/[C:7](=[C:8](\[O-:9])/[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])/[C:11](=[O:12])[O:10][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20].[Na+:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '29\tsigma\t16\t2; 1\tsigma\t3\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO/[C:11](=[CH:10]\C(=O)OCC)/[O-:12].C[C:22](=[O:23])[CH:21]=[CH2:20].[Na+]>>CCO[C:11](=[O:12])[CH:10]([CH2:20][CH:21]=[C:22](C)[O-:23])C(=O)OCC.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[CH:23]=C.CCO/[C:11](=[CH:10]\C(=O)OCC)/[O-:12].[Na+]>>[H:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC.C=[CH-:23].[CH2:21]=[C:22]=O.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
545

---

[H:33][C:4](=[C:3]([H:32])[C:1](=[O:2])[C:16]([H:29])([H:30])[H:31])[H:34].[H:23]/[C:7](=[C:8](\[O-:9])/[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])/[C:11](=[O:12])[O:10][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20].[Na+:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO/[C:11](=[CH:10]\C(=O)OCC)/[O-:12].C[C:22](=[O:23])[CH:21]=[CH2:20].[Na+]>>CCO[C:11](=[O:12])[CH:10]([CH2:20][CH:21]=[C:22](C)[O-:23])C(=O)OCC.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-C CCO/[C:11](=[CH:10]\C(=O)OCC)/[O-:12].C[C:21](=O)[CH:20]=C.[Na+]>>CCO[C:11](=[O:12])[CH:10]([CH:20]=C)C(=O)OCC.C[C-:21]=O.[Na+] 10,11=10,20;12=11;20,21=21
545

---

[H:33][C:4](=[C:3]([H:32])[C:1](=[O:2])[C:16]([H:29])([H:30])[H:31])[H:34].[H:23]/[C:7](=[C:8](\[O-:9])/[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])/[C:11](=[O:12])[O:10][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20].[Na+:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '32\tsigma\t3\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO/[C:11](=[CH:10]\C(=O)OCC)/[O-:12].C[C:22](=[O:23])[CH:21]=[CH2:20].[Na+]>>CCO[C:11](=[O:12])[CH:10]([CH2:20][CH:21]=[C:22](C)[O-:23])C(=O)OCC.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C [H:20][C:21](=C)C(=O)C.CCO/[C:11](=[CH:10]\C(=O)OCC)/[O-:12].[Na+]>>[H:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC.CC(=O)[C-:21]=C.[Na+] 10,11=10,20;12=11;20,21=21
545

---

[H:33][C:4](=[C:3]([H:32])[C:1](=[O:2])[C:16]([H:29])([H:30])[H:31])[H:34].[H:23]/[C:7](=[C:8](\[O-:9])/[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])/[C:11](=[O:12])[O:10][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20].[Na+:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('24\tsigma\t14\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO/[C:11](=[CH:10]\C(=O)OCC)/[O-:12].C[C:22](=[O:23])[CH:21]=[CH2:20].[Na+]>>CCO[C:11](=[O:12])[CH:10]([CH2:20][CH:21]=[C:22](C)[O-:23])C(=O)OCC.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_H-C > π^*_C=C > π^*_C=O [H:10][CH:11](C)O/C(=C\C(=O)OCC)/[O-].C[C:22](=[O:23])[CH:21]=[CH2:20].[Na+]>>[H:10][CH2:20][CH:21]=[C:22](C)[O-:23].CCOC(=O)/C=C(/[O-])\O[CH+:11]C.[Na+] 10,11=10,20;20,21=21,22;22,23=23
545

---

[H:33][C:4](=[C:3]([H:32])[C:1](=[O:2])[C:16]([H:29])([H:30])[H:31])[H:34].[H:10023]/[C:10007](=[C:10008](\[O-:10009])/[O:10013][C:10014]([H:10024])([H:10025])[C:10015]([H:10026])([H:10027])[H:10028])/[C:10011](=[O:10012])[O:10010][C:10006]([H:10021])([H:10022])[C:10005]([H:10018])([H:10019])[H:10020].[H:23]/[C:7](=[C:8](\[O-:9])/[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])/[C:11](=[O:12])[O:10][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20].[Na+:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10023\tsigma\t10007\t2; 10008\tsigma\t10013\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO/C(=C\C(=O)OCC)/[O-].CCO/[C:11](=[CH:10]\C(=O)OCC)/[O-:12].C[C:22](=[O:23])[CH:21]=[CH2:20].[Na+]>>CCO/C(=C\C(=O)OCC)/[O-].CCO[C:11](=[O:12])[CH:10]([CH2:20][CH:21]=[C:22](C)[O-:23])C(=O)OCC.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20]/[C:21](=[C:22](\[O-])/[O:23]CC)/C(=O)OCC.CCO/[C:11](=[CH:10]\C(=O)OCC)/[O-:12].CC(=O)C=C.[Na+]>>[H:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC.CC[O-:23].CCOC(=O)[C:21]#[C:22][O-].CC(=O)C=C.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
546

---

[H:10033][C:10004](=[C:10003]([H:10032])[C:10001](=[O:10002])[C:10016]([H:10029])([H:10030])[H:10031])[H:10034].[H:33][C:4](=[C:3]([H:32])[C:1](=[O:2])[C:16]([H:29])([H:30])[H:31])[H:34].[H:23]/[C:7](=[C:8](\[O-:9])/[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])/[C:11](=[O:12])[O:10][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20].[Na+:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10032\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO/[C:11](=[CH:10]\C(=O)OCC)/[O-:12].CC(=O)C=C.C[C:22](=[O:23])[CH:21]=[CH2:20].[Na+]>>CCO[C:11](=[O:12])[CH:10]([CH2:20][CH:21]=[C:22](C)[O-:23])C(=O)OCC.CC(=O)C=C.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π_O=C > π^*_C=C > π^*_C=O [H:13][C:12](=C)[C:11](=[O:10])C.CCO/C(=C\C(=O)OCC)/[O-].C[C:22](=[O:23])[CH:21]=[CH2:20].[Na+]>>[H+:13].CCO/C(=C\C(=O)OCC)/[O-].C[C:22](=[CH:21][CH2:20][O:10][C:11](=[C:12]=C)C)[O-:23].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
547

---

[H:29]/[C:4](=[C:3](/[C:13]([H:30])([H:31])[H:32])\[O-:2])/[C:12]([H:27])([H:28])[C:11]([H:26])([C:9](=[O:10])[O:8][C:7]([H:24])([H:25])[C:6]([H:21])([H:22])[H:23])[C:14](=[O:15])[O:16][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[H:37].[H:1][O+:5]([H:19])[H:20]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '27\tsigma\t12\t2; 11\tsigma\t9\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCOC(=O)C(C/[CH:10]=[C:11](\C)/[O-:12])C(=O)OCC>>[H:20][CH:10](CC(C(=O)OCC)C(=O)OCC)[C:11](=[O:12])C.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21](/[CH:10]=[C:11](\C)/[O-:12])[CH:22]([C:23](=O)OCC)C(=O)OCC.[OH3+]>>[H:20][CH:10]([CH:21]=[CH:22]C(=O)OCC)[C:11](=[O:12])C.CCO[C-:23]=O.[OH3+] 10,11=10,20;12=11;20,21=21,22;22,23=23
548

---

[H:10029]/[C:10004](=[C:10003](/[C:10013]([H:10030])([H:10031])[H:10032])\[O-:10002])/[C:10012]([H:10027])([H:10028])[C:10011]([H:10026])([C:10009](=[O:10010])[O:10008][C:10007]([H:10024])([H:10025])[C:10006]([H:10021])([H:10022])[H:10023])[C:10014](=[O:10015])[O:10016][C:10017]([H:10033])([H:10034])[C:10018]([H:10035])([H:10036])[H:10037].[H:29]/[C:4](=[C:3](/[C:13]([H:30])([H:31])[H:32])\[O-:2])/[C:12]([H:27])([H:28])[C:11]([H:26])([C:9](=[O:10])[O:8][C:7]([H:24])([H:25])[C:6]([H:21])([H:22])[H:23])[C:14](=[O:15])[O:16][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[H:37].[H:1][O+:5]([H:19])[H:20]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10003\tsigma\t10013\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCOC(=O)C(C/C=C(\C)/[O-])C(=O)OCC.CCOC(=O)C(C/[CH:10]=[C:11](\C)/[O-:12])C(=O)OCC>>[H:20][CH:10](CC(C(=O)OCC)C(=O)OCC)[C:11](=[O:12])C.CCOC(=O)C(C/C=C(\C)/[O-])C(=O)OCC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCOC(=O)C(C/C=[C:20](\[CH3:21])/[O-])C(=O)OCC.CCOC(=O)C(C/[CH:10]=[C:11](\C)/[O-:12])C(=O)OCC.[OH3+]>>[CH3-:21].CCOC(=O)C(C/C=[C:20](/[CH:10](CC(C(=O)OCC)C(=O)OCC)[C:11](=[O:12])C)\[O-])C(=O)OCC.[OH3+] 10,11=10,20;12=11;20,21=21
549

---

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > π^*_C=C C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21]C=O>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH-:21]C=O 10,11=10,20;12=11;20,21=21
551

---

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '29\tsigma\t1\t2; 3\tsigma\t28\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C > σ^*_C-H [H:23][C:22](=C)[C:21](=O)[H:20].C[C:11](=[CH2:10])[N:12]1CCCC1>>[H-:23].[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.C=[C:22]=[C:21]=O 10,11=10,20;12=11;20,21=21,22;22,23=23
551

---

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_N-C > π^*_C=C > π^*_C=O C[C:11](=C)[N:10]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C+:11]=C.C1CC[N:10](C1)[CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;20,21=21,22;22,23=23
551

---

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t9\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-N > π^*_C=C > π^*_C=O CC(=C)[N:11]1CCC[CH2:10]1.[CH2:20]=[CH:21][CH:22]=[O:23]>>CC(=C)[N+:11]CCC[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;20,21=21,22;22,23=23
551

---

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:10016][C:10007](=[C:10008]([C:10005]([H:10013])([H:10014])[H:10015])[N:10009]1[C:10012]([C:10011]([C:10010]([C:10006]1([H:10018])[H:10019])([H:10020])[H:10021])([H:10022])[H:10023])([H:10024])[H:10025])[H:10017].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tpi\t10007\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O CC(=C)N1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>CC(=C)N1CCCC1.C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > π^*_C=C C[C:20](=[CH2:21])N1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.C=CC=O>>C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](C)([CH2-:21])N2CCCC2.C=CC=O 10,11=10,20;12=11;20,21=21
552

---

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:10016][C:10007](=[C:10008]([C:10005]([H:10013])([H:10014])[H:10015])[N:10009]1[C:10012]([C:10011]([C:10010]([C:10006]1([H:10018])[H:10019])([H:10020])[H:10021])([H:10022])[H:10023])([H:10024])[H:10025])[H:10017].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10016\tsigma\t10007\t2; 10008\tsigma\t10005\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O CC(=C)N1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>CC(=C)N1CCCC1.C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[C:22]([CH3:23])N1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.C=CC=O>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.[CH3-:23].C=CC=O.[CH:21]#[C:22]N1CCCC1 10,11=10,20;12=11;20,21=21,22;22,23=23
552

---

[H:21]/[C:7](=[C:8](/[H:22])\[O-:9])/[C:5]([H:19])([H:20])[C:2]([H:17])([H:18])[C:3]([C:1]([H:14])([H:15])[H:16])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:23])[O:6][H:32]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('8\tpi\t7\t2; 5\tsigma\t2\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N C[C:20](CC/C=C/[O-])([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C/[O-].C1CC[NH:21]C1 10=20;20,21=21
σ_C-C > π_C=C > σ^*_C-N C[C:20]([CH2:13][CH2:12]/[CH:11]=[CH:10]/[O-])([NH+:21]1CCCC1)O>>C[C:20]([CH2+:13])([CH:10]([CH:11]=[CH2:12])[O-])O.C1CC[NH:21]C1 10,11=10,20;12,13=11,12;20,21=21
554

---

[H:21]/[C:7](=[C:8](/[H:22])\[O-:9])/[C:5]([H:19])([H:20])[C:2]([H:17])([H:18])[C:3]([C:1]([H:14])([H:15])[H:16])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:23])[O:6][H:32]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('11\tsigma\t10\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N C[C:20](CC/C=C/[O-])([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C/[O-].C1CC[NH:21]C1 10=20;20,21=21
σ_C-C > σ^*_C-N C[C:20](CC/C=C/[O-])([NH+:21]1CC[CH2:10][CH2:11]1)O>>C[C:20]([CH2:10]CC[NH:21][CH2+:11])(CC/C=C/[O-])O 10,11=10,20;20,21=21
554

---

[H:21]/[C:7](=[C:8](/[H:22])\[O-:9])/[C:5]([H:19])([H:20])[C:2]([H:17])([H:18])[C:3]([C:1]([H:14])([H:15])[H:16])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:23])[O:6][H:32]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('17\tsigma\t2\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N C[C:20](CC/C=C/[O-])([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C/[O-].C1CC[NH:21]C1 10=20;20,21=21
σ_H-C > σ^*_C-N [H:10][CH:11](C/C=C/[O-])[C:20](C)([NH+:21]1CCCC1)O>>[H:10][C:20](C)([CH+:11]C/C=C/[O-])O.C1CC[NH:21]C1 10,11=10,20;20,21=21
554

---

[H:10021]/[C:10007](=[C:10008](/[H:10022])\[O-:10009])/[C:10005]([H:10019])([H:10020])[C:10002]([H:10017])([H:10018])[C:10003]([C:10001]([H:10014])([H:10015])[H:10016])([N+:10004]1([C:10013]([C:10012]([C:10011]([C:10010]1([H:10024])[H:10025])([H:10026])[H:10027])([H:10028])[H:10029])([H:10030])[H:10031])[H:10023])[O:10006][H:10032].[H:21]/[C:7](=[C:8](/[H:22])\[O-:9])/[C:5]([H:19])([H:20])[C:2]([H:17])([H:18])[C:3]([C:1]([H:14])([H:15])[H:16])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:23])[O:6][H:32]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '10006\tsigma\t10032\t2')
n_O > σ^*_C-N CC(CC/C=C/[O-])([NH+]1CCCC1)O.C[C:20](CC/C=C/[O-])([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C/[O-].CC(CC/C=C/[O-])([NH+]1CCCC1)O.C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]C(C)(CC/C=C/[O-])[NH+]1CCCC1.CC(CC/C=C/[O-])([NH+]1CCCC1)[OH:10]>>[H-:21].CC(CC/C=C/[O-])([NH+]1CCCC1)[OH+:10][O:20]C(C)(CC/C=C/[O-])[NH+]2CCCC2 10=20;20,21=21
555

---

[H:20]/[C:4](=[C:3](/[H:21])\[O-:2])/[C:10]([H:18])([H:19])[C:9]([H:16])([H:17])[C:7](=[O:8])[C:6]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tpi\t4\t2; 10\tsigma\t18\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[CH:11]/[O-:12]>>[H:20][CH:10](CCC(=O)C)[CH:11]=[O:12].[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][CH:12](CC(=O)C)/[CH:11]=[CH:10]/[O-].[H:20][OH2+:21]>>[H+:13].[H:20][CH:10]([CH:11]=[CH:12]CC(=O)C)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
557

---

[H:10020]/[C:10004](=[C:10003](/[H:10021])\[O-:10002])/[C:10010]([H:10018])([H:10019])[C:10009]([H:10016])([H:10017])[C:10007](=[O:10008])[C:10006]([H:10013])([H:10014])[H:10015].[H:20]/[C:4](=[C:3](/[H:21])\[O-:2])/[C:10]([H:18])([H:19])[C:9]([H:16])([H:17])[C:7](=[O:8])[C:6]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10003\tpi\t10004\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/C=C/[O-].CC(=O)CC/[CH:10]=[CH:11]/[O-:12]>>[H:20][CH:10](CCC(=O)C)[CH:11]=[O:12].CC(=O)CC/C=C/[O-].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C CC(=O)CC/[CH:21]=[CH:20]/[O-].CC(=O)CC/[CH:10]=[CH:11]/[O-:12].[OH3+]>>CC(=O)CC[CH-:21][CH:20]([CH:10](CCC(=O)C)[CH:11]=[O:12])[O-].[OH3+] 10,11=10,20;12=11;20,21=21
558

---

[H:18][C:4](=[C:3]([H:17])[C:1](=[O:2])[C:5]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:6]([H:20])([H:21])[H:22])[N:9]1[C:13]([C:12]([C:11]([C:10]1([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tsigma\t5\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.C[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > π^*_C=C > σ^*_C-C C[C:11](=[CH2:10])[N:12]1CCCC1.[CH3:23][C:22](=O)[CH:21]=[CH2:20]>>[CH3-:23].C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[C:22]=O 10,11=10,20;12=11;20,21=21,22;22,23=23
560

---

[H:18][C:4](=[C:3]([H:17])[C:1](=[O:2])[C:5]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:6]([H:20])([H:21])[H:22])[N:9]1[C:13]([C:12]([C:11]([C:10]1([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '17\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.C[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C > π^*_C=O [H:20][C:21](=C)[C:22](=[O:23])C.C[C:11](=[CH2:10])[N:12]1CCCC1>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.C[C:22](=[C:21]=C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
560

---

[H:18][C:4](=[C:3]([H:17])[C:1](=[O:2])[C:5]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:6]([H:20])([H:21])[H:22])[N:9]1[C:13]([C:12]([C:11]([C:10]1([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '14\tsigma\t5\t2; 1\tsigma\t3\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.C[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[CH:23]=C.C[C:11](=[CH2:10])[N:12]1CCCC1>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.C=[CH-:23].[CH2:21]=[C:22]=O 10,11=10,20;12=11;20,21=21,22;22,23=23
560

---

[H:18][C:4](=[C:3]([H:17])[C:1](=[O:2])[C:5]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:6]([H:20])([H:21])[H:22])[N:9]1[C:13]([C:12]([C:11]([C:10]1([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.C[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > π^*_O=C C[C:11](=[CH2:10])[N:12]1CCCC1.C[C:21](=[O:20])C=C>>C[C-:21](C=C)[O:20][CH2:10][C:11](=[N+:12]1CCCC1)C 10,11=10,20;12=11;20,21=21
560

---

[H:18][C:4](=[C:3]([H:17])[C:1](=[O:2])[C:5]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:6]([H:20])([H:21])[H:22])[N:9]1[C:13]([C:12]([C:11]([C:10]1([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '18\tsigma\t4\t2; 3\tsigma\t1\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.C[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[CH:22][C:23](=O)C.C[C:11](=[CH2:10])[N:12]1CCCC1>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.C[C-:23]=O.[CH:21]#[CH:22] 10,11=10,20;12=11;20,21=21,22;22,23=23
560

---

[H:18][C:4](=[C:3]([H:17])[C:1](=[O:2])[C:5]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:6]([H:20])([H:21])[H:22])[N:9]1[C:13]([C:12]([C:11]([C:10]1([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('8\tpi\t7\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.C[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
π_C=C > π^*_C=C > π^*_C=O C[C:10](=[CH2:11])N1CCCC1.C[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:22](=[CH:21][CH2:20][C:10](C)([CH2+:11])N1CCCC1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
560

---

[H:18][C:4](=[C:3]([H:17])[C:1](=[O:2])[C:5]([H:14])([H:15])[H:16])[H:19].[H:10023][C:10007](=[C:10008]([C:10006]([H:10020])([H:10021])[H:10022])[N:10009]1[C:10013]([C:10012]([C:10011]([C:10010]1([H:10025])[H:10026])([H:10027])[H:10028])([H:10029])[H:10030])([H:10031])[H:10032])[H:10024].[H:23][C:7](=[C:8]([C:6]([H:20])([H:21])[H:22])[N:9]1[C:13]([C:12]([C:11]([C:10]1([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10020\tsigma\t10006\t2; 10008\tsigma\t10009\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O CC(=C)N1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.C[C:22](=[O:23])[CH:21]=[CH2:20]>>CC(=C)N1CCCC1.C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C > σ^*_C-N [H:20][CH2:21][C:22](=C)[N:23]1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=O)C=C>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.CC(=O)C=C.C=[C:22]=[CH2:21].C1CC[N-:23]C1 10,11=10,20;12=11;20,21=21,22;22,23=23
561

---

[H:10018][C:10004](=[C:10003]([H:10017])[C:10001](=[O:10002])[C:10005]([H:10014])([H:10015])[H:10016])[H:10019].[H:18][C:4](=[C:3]([H:17])[C:1](=[O:2])[C:5]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:6]([H:20])([H:21])[H:22])[N:9]1[C:13]([C:12]([C:11]([C:10]1([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10004\tpi\t10003\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=O)C=C.C[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[C:22](C)[O-:23].CC(=O)C=C 10,11=10,20;12=11;20,21=21,22;22,23=23
π_C=C > π^*_C=C > π^*_C=O CC(=C)N1CCCC1.CC(=O)[CH:11]=[CH2:10].C[C:22](=[O:23])[CH:21]=[CH2:20]>>CC(=C)N1CCCC1.C[C:22](=[CH:21][CH2:20][CH2:10][CH+:11]C(=O)C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
562

---

[H:10018][C:10004](=[C:10003]([H:10017])[C:10001](=[O:10002])[C:10005]([H:10014])([H:10015])[H:10016])[H:10019].[H:18][C:4](=[C:3]([H:17])[C:1](=[O:2])[C:5]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:6]([H:20])([H:21])[H:22])[N:9]1[C:13]([C:12]([C:11]([C:10]1([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tpi\t10004\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=O)C=C.C[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[C:22](C)[O-:23].CC(=O)C=C 10,11=10,20;12=11;20,21=21,22;22,23=23
π_C=C > π_O=C > π^*_C=C > π^*_C=O CC(=C)N1CCCC1.C[C:11](=[O:10])[CH:12]=[CH2:13].C[C:22](=[O:23])[CH:21]=[CH2:20]>>CC(=C)N1CCCC1.C[C:11](=[CH:12][CH2+:13])[O:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
562

---

[H:18]/[C:5](=[C:2](/[C:1]([H:15])([H:16])[H:17])\[O-:14])/[C:7]([H:19])([H:20])[C:8]([H:21])([H:22])[C:3]([C:9]([H:23])([H:24])[H:25])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:26])[O:6][H:35]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '15\tsigma\t1\t2; 2\tpi\t5\t2')
n_O > σ^*_C-N C/C(=C\CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>C[C:20](=[OH+:10])CC/C=C(\C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=C [H:20][CH2:21]/[C:22](=[CH:23]\CCC(C)([NH+]1CCCC1)[OH:10])/[O-]>>[H:20][OH+:10]C(C)(CC[CH-:23][C:22](=[CH2:21])[O-])[NH+]1CCCC1 10=20;20,21=21,22;22,23=23
563

---

[H:18]/[C:5](=[C:2](/[C:1]([H:15])([H:16])[H:17])\[O-:14])/[C:7]([H:19])([H:20])[C:8]([H:21])([H:22])[C:3]([C:9]([H:23])([H:24])[H:25])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:26])[O:6][H:35]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_C-N C/C(=C\CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>C[C:20](=[OH+:10])CC/C=C(\C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_C-C C/C(=C\[CH2:20][CH2:21]C(C)([NH+]1CCCC1)[OH:10])/[O-]>>C/C(=C\[CH2:20][OH+:10]C(C)([CH2-:21])[NH+]1CCCC1)/[O-] 10=20;20,21=21
563

---

[H:18]/[C:5](=[C:2](/[C:1]([H:15])([H:16])[H:17])\[O-:14])/[C:7]([H:19])([H:20])[C:8]([H:21])([H:22])[C:3]([C:9]([H:23])([H:24])[H:25])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:26])[O:6][H:35]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '8\tsigma\t3\t2')
n_O > σ^*_C-N C/C(=C\CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>C[C:20](=[OH+:10])CC/C=C(\C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_C-C C/C(=C\C[CH2:20][C:21](C)([NH+]1CCCC1)[OH:10])/[O-]>>C[C-:21]([NH+]1CCCC1)[OH+:10][CH2:20]C/C=C(\C)/[O-] 10=20;20,21=21
563

---

[H:18]/[C:5](=[C:2](/[C:1]([H:15])([H:16])[H:17])\[O-:14])/[C:7]([H:19])([H:20])[C:8]([H:21])([H:22])[C:3]([C:9]([H:23])([H:24])[H:25])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:26])[O:6][H:35]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('7\tsigma\t19\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N C/C(=C\CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>C[C:20](=[OH+:10])CC/C=C(\C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
σ_C-H > σ^*_C-N [H:11][CH:10](C[C:20](C)([NH+:21]1CCCC1)O)/C=C(\C)/[O-]>>[H+:11].C/C(=C\[CH:10]1C[C:20]1(C)O)/[O-].C1CC[NH:21]C1 10,11=10,20;20,21=21
563

---

[H:10018]/[C:10005](=[C:10002](/[C:10001]([H:10015])([H:10016])[H:10017])\[O-:10014])/[C:10007]([H:10019])([H:10020])[C:10008]([H:10021])([H:10022])[C:10003]([C:10009]([H:10023])([H:10024])[H:10025])([N+:10004]1([C:10013]([C:10012]([C:10011]([C:10010]1([H:10027])[H:10028])([H:10029])[H:10030])([H:10031])[H:10032])([H:10033])[H:10034])[H:10026])[O:10006][H:10035].[H:18]/[C:5](=[C:2](/[C:1]([H:15])([H:16])[H:17])\[O-:14])/[C:7]([H:19])([H:20])[C:8]([H:21])([H:22])[C:3]([C:9]([H:23])([H:24])[H:25])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:26])[O:6][H:35]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('10003\tsigma\t10004\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N C/C(=C\CCC(C)([NH+]1CCCC1)O)/[O-].C/C(=C\CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>C[C:20](=[OH+:10])CC/C=C(\C)/[O-].C/C(=C\CCC(C)([NH+]1CCCC1)O)/[O-].C1CC[NH:21]C1 10=20;20,21=21
σ_C-N > σ^*_C-N C/C(=C\CC[C:10](C)([NH+:11]1CCCC1)O)/[O-].C/C(=C\CC[C:20](C)([NH+:21]1CCCC1)O)/[O-]>>C/C(=C\CC[C:10](C)([C:20](C)(CC/C=C(\C)/[O-])O)O)/[O-].C1CC[NH:21]C1.C1CC[NH+2:11]C1 10,11=10,20;20,21=21
565

---

[H:21]/[C:4](=[C:3](/[C:11]([H:22])([H:23])[H:24])\[O-:2])/[C:10]([H:19])([H:20])[C:9]([H:17])([H:18])[C:7](=[O:8])[C:6]([H:14])([H:15])[H:16].[H:1][O+:5]([H:12])[H:13]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])C.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH3:21][C:20](=O)CC/[CH:10]=[C:11](\C)/[O-:12].[OH3+]>>[CH3-:21].C[C:11](=[O:12])[CH:10]1CC[C:20]1=O.[OH3+] 10,11=10,20;12=11;20,21=21
566

---

[H:21]/[C:4](=[C:3](/[C:11]([H:22])([H:23])[H:24])\[O-:2])/[C:10]([H:19])([H:20])[C:9]([H:17])([H:18])[C:7](=[O:8])[C:6]([H:14])([H:15])[H:16].[H:1][O+:5]([H:12])[H:13]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tsigma\t6\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])C.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:11][C:10](=O)CC/C=C(\C)/[O-]>>[H:20][C:10](=O)CC/C=C(\C)/[O-].[CH3+:11].[OH2:21] 10,11=10,20;20,21=21
566

---

[H:21]/[C:4](=[C:3](/[C:11]([H:22])([H:23])[H:24])\[O-:2])/[C:10]([H:19])([H:20])[C:9]([H:17])([H:18])[C:7](=[O:8])[C:6]([H:14])([H:15])[H:16].[H:1][O+:5]([H:12])[H:13]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])C.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[C:10](=O)[CH2:11]C/C=C(\C)/[O-]>>[H:20][C:10](=O)C.C/C(=C\C[CH2+:11])/[O-].[OH2:21] 10,11=10,20;20,21=21
566

---

[H:21]/[C:4](=[C:3](/[C:11]([H:22])([H:23])[H:24])\[O-:2])/[C:10]([H:19])([H:20])[C:9]([H:17])([H:18])[C:7](=[O:8])[C:6]([H:14])([H:15])[H:16].[H:1][O+:5]([H:12])[H:13]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tsp2\tNone\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])C.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].CC(=[O:10])CC/C=C(\C)/[O-]>>[H:20][O+:10]=C(C)CC/C=C(\C)/[O-].[OH2:21] 10=20;20,21=21
566

---

[H:28][C:13](=[C:12]([H:27])[C@@:1]([C:11]([H:25])([H:26])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[C:4]([H:14])([H:15])[H:16])([O-:2])[Cl:3])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t14\t2')
n_O > σ^*_C-Cl CC(=[N+]1CCCC1)C[C@:20](C=C)([O-:10])[Cl:21]>>CC(=[N+]1CCCC1)C[C@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=[N+]1CCCC1)C[C@](C=C)([O-:10])Cl>>[H-:21].C=C[C@]1(CC(=[N+]2CCCC2)[CH2:20][O:10]1)Cl 10=20;20,21=21
569

---

[H:28][C:13](=[C:12]([H:27])[C@@:1]([C:11]([H:25])([H:26])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[C:4]([H:14])([H:15])[H:16])([O-:2])[Cl:3])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '21\tsigma\t9\t2; 8\tsigma\t19\t2')
n_O > σ^*_C-Cl CC(=[N+]1CCCC1)C[C@:20](C=C)([O-:10])[Cl:21]>>CC(=[N+]1CCCC1)C[C@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1C[N+](=C(C)C[C@](C=C)([O-:10])Cl)C[CH:21]1[H:20]>>[H-:23].[H:20][O:10][C@](CC(=[N+]1C[CH:21]=[CH:22]C1)C)(C=C)Cl 10=20;20,21=21,22;22,23=23
569

---

[H:28][C:13](=[C:12]([H:27])[C@@:1]([C:11]([H:25])([H:26])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[C:4]([H:14])([H:15])[H:16])([O-:2])[Cl:3])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t5\t2')
n_O > σ^*_C-Cl CC(=[N+]1CCCC1)C[C@:20](C=C)([O-:10])[Cl:21]>>CC(=[N+]1CCCC1)C[C@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C:21](=[N+]1CCCC1)[CH2:20][C@](C=C)([O-:10])Cl>>C[C-:21]=[N+]1CCCC1.C=C[C@]1([CH2:20][O:10]1)Cl 10=20;20,21=21
569

---

[H:28][C:13](=[C:12]([H:27])[C@@:1]([C:11]([H:25])([H:26])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[C:4]([H:14])([H:15])[H:16])([O-:2])[Cl:3])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '25\tsigma\t11\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=[N+]1CCCC1)C[C@:20](C=C)([O-:10])[Cl:21]>>CC(=[N+]1CCCC1)C[C@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-Cl [H:20][CH:21](C(=[N+]1CCCC1)C)[C@:22](C=C)([O-:10])[Cl:23]>>[H:20][O:10][C@@:22](=[CH:21]C(=[N+]1CCCC1)C)C=C.[Cl-:23] 10=20;20,21=21,22;22,23=23
569

---

[H:28][C:13](=[C:12]([H:27])[C@@:1]([C:11]([H:25])([H:26])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[C:4]([H:14])([H:15])[H:16])([O-:2])[Cl:3])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tpi\t5\t2; 11\tsigma\t25\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=[N+]1CCCC1)C[C@:20](C=C)([O-:10])[Cl:21]>>CC(=[N+]1CCCC1)C[C@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
σ_C-H > π_N=C > σ^*_C-Cl [H:13][CH:12]([C:11](=[N+:10]1CCCC1)C)[C@:20](C=C)([O-])[Cl:21]>>[H+:13].C[C:11]1=[CH:12][C@@:20]([N+:10]12CCCC2)(C=C)[O-].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
569

---

[H:10028][C:10013](=[C:10012]([H:10027])[C@@:10001]([C:10011]([H:10025])([H:10026])[C:10005](=[N+:10006]1[C:10010]([C:10009]([C:10008]([C:10007]1([H:10017])[H:10018])([H:10019])[H:10020])([H:10021])[H:10022])([H:10023])[H:10024])[C:10004]([H:10014])([H:10015])[H:10016])([O-:10002])[Cl:10003])[H:10029].[H:28][C:13](=[C:12]([H:27])[C@@:1]([C:11]([H:25])([H:26])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[C:4]([H:14])([H:15])[H:16])([O-:2])[Cl:3])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=[N+]1CCCC1)C[C@](C=C)([O-])Cl.CC(=[N+]1CCCC1)C[C@:20](C=C)([O-:10])[Cl:21]>>CC(=[N+]1CCCC1)C[C@:20](=[O:10])C=C.CC(=[N+]1CCCC1)C[C@](C=C)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-O > σ^*_C-Cl CC(=[N+]1CCCC1)C[C@:10](C=C)([O-:11])Cl.CC(=[N+]1CCCC1)C[C@:20](C=C)([O-])[Cl:21]>>CC(=[N+]1CCCC1)C[C@:20](C=C)([C@@:10](CC(=[N+]2CCCC2)C)(C=C)Cl)[O-].[O:11].[Cl-:21] 10,11=10,20;20,21=21
571

---

[H:20][C:9](=[C:8]([H:19])[C:5](=[O:7])[C:2]([H:17])([H:18])[C:3]([C:1]([H:14])([H:15])[H:16])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:22])[O:6][H:31])[H:21]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '17\tsigma\t2\t2; 5\tsigma\t8\t2')
n_O > σ^*_C-N C[C:20](CC(=O)C=C)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC(=O)C=C.C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([C:22](=O)[CH:23]=C)C(C)([NH+]1CCCC1)[OH:10]>>[H:20][OH+:10]C(C)([CH:21]=[C:22]=O)[NH+]1CCCC1.C=[CH-:23] 10=20;20,21=21,22;22,23=23
572

---

[H:20][C:9](=[C:8]([H:19])[C:5](=[O:7])[C:2]([H:17])([H:18])[C:3]([C:1]([H:14])([H:15])[H:16])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:22])[O:6][H:31])[H:21]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '7\tpi\t5\t2; 8\tsigma\t19\t2')
n_O > σ^*_C-N C[C:20](CC(=O)C=C)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC(=O)C=C.C1CC[NH:21]C1 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][C:22](=C)[C:21](=[O:20])CC(C)([NH+]1CCCC1)[OH:10]>>[H-:23].CC1(C[C:21](=[C:22]=C)[O:20][OH+:10]1)[NH+]2CCCC2 10=20;20,21=21,22;22,23=23
572

---

[H:20][C:9](=[C:8]([H:19])[C:5](=[O:7])[C:2]([H:17])([H:18])[C:3]([C:1]([H:14])([H:15])[H:16])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:22])[O:6][H:31])[H:21]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '10\tsigma\t23\t2')
n_O > σ^*_C-N C[C:20](CC(=O)C=C)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC(=O)C=C.C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCC[NH+]1C(C)(CC(=O)C=C)[OH:10]>>[H-:21].CC1([NH+]2CCC[CH:20]2[OH+:10]1)CC(=O)C=C 10=20;20,21=21
572

---

[H:20][C:9](=[C:8]([H:19])[C:5](=[O:7])[C:2]([H:17])([H:18])[C:3]([C:1]([H:14])([H:15])[H:16])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:22])[O:6][H:31])[H:21]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('9\tpi\t8\t2; 5\tsigma\t2\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N C[C:20](CC(=O)C=C)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC(=O)C=C.C1CC[NH:21]C1 10=20;20,21=21
σ_C-C > π_C=C > σ^*_C-N C[C:20]([CH2:13][C:12](=O)[CH:11]=[CH2:10])([NH+:21]1CCCC1)O>>C[C:20]([CH2+:13])([CH2:10][CH:11]=[C:12]=O)O.C1CC[NH:21]C1 10,11=10,20;12,13=11,12;20,21=21
572

---

[H:20][C:9](=[C:8]([H:19])[C:5](=[O:7])[C:2]([H:17])([H:18])[C:3]([C:1]([H:14])([H:15])[H:16])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:22])[O:6][H:31])[H:21]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('9\tsigma\t20\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N C[C:20](CC(=O)C=C)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC(=O)C=C.C1CC[NH:21]C1 10=20;20,21=21
σ_C-H > σ^*_C-N [H:11][CH:10]=CC(=O)C[C:20](C)([NH+:21]1CCCC1)O>>[H+:11].C[C:20]1(CC(=O)C=[CH:10]1)O.C1CC[NH:21]C1 10,11=10,20;20,21=21
572

---

[H:28][C:13](=[C:12]([H:27])[C@:1]([C:11]([H:25])([H:26])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[C:4]([H:14])([H:15])[H:16])([O-:2])[Cl:3])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=[N+]1CCCC1)C[C@@:20](C=C)([O-:10])[Cl:21]>>CC(=[N+]1CCCC1)C[C@@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH2:10]C(=[N+]1CCCC1)C[C@@:20](C=C)([O-])[Cl:21]>>[H+:11].C=C[C@@:20]1(CC(=[N+]2CCCC2)[CH2:10]1)[O-].[Cl-:21] 10,11=10,20;20,21=21
575

---

[H:28][C:13](=[C:12]([H:27])[C@:1]([C:11]([H:25])([H:26])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[C:4]([H:14])([H:15])[H:16])([O-:2])[Cl:3])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tpi\t6\t2; 7\tsigma\t17\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=[N+]1CCCC1)C[C@@:20](C=C)([O-:10])[Cl:21]>>CC(=[N+]1CCCC1)C[C@@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
σ_C-H > π_C=N > σ^*_C-Cl [H:13][CH:12]1CCC[N+:11]1=[C:10](C)C[C@@:20](C=C)([O-])[Cl:21]>>[H+:13].C[C:10]1(C[C@:20]1(C=C)[O-])[N+:11]2=[CH:12]CCC2.[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
575

---

[H:10028][C:10013](=[C:10012]([H:10027])[C@:10001]([C:10011]([H:10025])([H:10026])[C:10005](=[N+:10006]1[C:10010]([C:10009]([C:10008]([C:10007]1([H:10017])[H:10018])([H:10019])[H:10020])([H:10021])[H:10022])([H:10023])[H:10024])[C:10004]([H:10014])([H:10015])[H:10016])([O-:10002])[Cl:10003])[H:10029].[H:28][C:13](=[C:12]([H:27])[C@:1]([C:11]([H:25])([H:26])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[C:4]([H:14])([H:15])[H:16])([O-:2])[Cl:3])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=[N+]1CCCC1)C[C@@](C=C)([O-])Cl.CC(=[N+]1CCCC1)C[C@@:20](C=C)([O-:10])[Cl:21]>>CC(=[N+]1CCCC1)C[C@@:20](=[O:10])C=C.CC(=[N+]1CCCC1)C[C@@](C=C)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_Cl-C > σ^*_C-Cl CC(=[N+]1CCCC1)C[C@@:11](C=C)([O-])[Cl:10].CC(=[N+]1CCCC1)C[C@@:20](C=C)([O-])[Cl:21]>>CC(=[N+]1CCCC1)C[C@@+:11](C=C)[O-].CC(=[N+]1CCCC1)C[C@:20](C=C)([O-])[Cl:10].[Cl-:21] 10,11=10,20;20,21=21
577

---

[H:21][C:11](=[C:10]([H:20])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:17])([H:18])[H:19])[H:22].[H:26][C:7](=[C:8]([C:12]([H:23])([H:24])[H:25])[N:9]1[C:16]([C:15]([C:14]([C:13]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10\tsigma\t5\t2')
n_N > π_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.C[C:20](=[O:21])OC(=O)C=C>>C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](C)([O-:21])OC(=O)C=C 10,11=10,20;12=11;20,21=21
n_N > π_C=C > σ^*_C-C C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=O)O[C:21](=O)[CH:20]=C>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH:20]=C.CC(=O)O[C-:21]=O 10,11=10,20;12=11;20,21=21
578

---

[H:21][C:11](=[C:10]([H:20])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:17])([H:18])[H:19])[H:22].[H:26][C:7](=[C:8]([C:12]([H:23])([H:24])[H:25])[N:9]1[C:16]([C:15]([C:14]([C:13]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '21\tsigma\t11\t2; 10\tsigma\t5\t2')
n_N > π_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.C[C:20](=[O:21])OC(=O)C=C>>C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](C)([O-:21])OC(=O)C=C 10,11=10,20;12=11;20,21=21
n_N > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[CH:22][C:23](=O)OC(=O)C.C[C:11](=[CH2:10])[N:12]1CCCC1>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.CC(=O)O[C-:23]=O.[CH:21]#[CH:22] 10,11=10,20;12=11;20,21=21,22;22,23=23
578

---

[H:21][C:11](=[C:10]([H:20])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:17])([H:18])[H:19])[H:22].[H:26][C:7](=[C:8]([C:12]([H:23])([H:24])[H:25])[N:9]1[C:16]([C:15]([C:14]([C:13]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '11\tpi\t10\t2')
n_N > π_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.C[C:20](=[O:21])OC(=O)C=C>>C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](C)([O-:21])OC(=O)C=C 10,11=10,20;12=11;20,21=21
n_N > π_C=C > π^*_C=C C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=O)OC(=O)[CH:21]=[CH2:20]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH-:21]C(=O)OC(=O)C 10,11=10,20;12=11;20,21=21
578

---

[H:21][C:11](=[C:10]([H:20])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:17])([H:18])[H:19])[H:22].[H:26][C:7](=[C:8]([C:12]([H:23])([H:24])[H:25])[N:9]1[C:16]([C:15]([C:14]([C:13]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tpi\t5\t2; 4\tsp3\tNone\t2', '1\tpi\t2\t2')
n_N > π_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.C[C:20](=[O:21])OC(=O)C=C>>C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](C)([O-:21])OC(=O)C=C 10,11=10,20;12=11;20,21=21
n_O > π_O=C > π^*_C=O CC(=C)N1CCCC1.C[C:20](=[O:21])[O:12][C:11](=[O:10])C=C>>CC(=C)N1CCCC1.C[C:20]1([O:10][C:11](=[O+:12]1)C=C)[O-:21] 10,11=10,20;12=11;20,21=21
578

---

[H:21][C:11](=[C:10]([H:20])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:17])([H:18])[H:19])[H:22].[H:26][C:7](=[C:8]([C:12]([H:23])([H:24])[H:25])[N:9]1[C:16]([C:15]([C:14]([C:13]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('30\tsigma\t14\t2', '1\tpi\t2\t2')
n_N > π_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.C[C:20](=[O:21])OC(=O)C=C>>C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](C)([O-:21])OC(=O)C=C 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11]1CCN(C1)C(=C)C.C[C:20](=[O:21])OC(=O)C=C>>[H:10][C:20](C)([O-:21])OC(=O)C=C.CC(=C)N1CC[CH+:11]C1 10,11=10,20;20,21=21
578

---

[H:21][C:11](=[C:10]([H:20])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:17])([H:18])[H:19])[H:22].[H:10026][C:10007](=[C:10008]([C:10012]([H:10023])([H:10024])[H:10025])[N:10009]1[C:10016]([C:10015]([C:10014]([C:10013]1([H:10028])[H:10029])([H:10030])[H:10031])([H:10032])[H:10033])([H:10034])[H:10035])[H:10027].[H:26][C:7](=[C:8]([C:12]([H:23])([H:24])[H:25])[N:9]1[C:16]([C:15]([C:14]([C:13]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10026\tsigma\t10007\t2; 10008\tsigma\t10012\t2')
n_N > π_C=C > π^*_C=O CC(=C)N1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.C[C:20](=[O:21])OC(=O)C=C>>CC(=C)N1CCCC1.C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](C)([O-:21])OC(=O)C=C 10,11=10,20;12=11;20,21=21
n_N > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[C:22]([CH3:23])N1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=O)OC(=O)C=C>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.[CH3-:23].CC(=O)OC(=O)C=C.[CH:21]#[C:22]N1CCCC1 10,11=10,20;12=11;20,21=21,22;22,23=23
579

---

[H:10021][C:10011](=[C:10010]([H:10020])[C:10005](=[O:10006])[O:10004][C:10001](=[O:10002])[C:10003]([H:10017])([H:10018])[H:10019])[H:10022].[H:21][C:11](=[C:10]([H:20])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:17])([H:18])[H:19])[H:22].[H:26][C:7](=[C:8]([C:12]([H:23])([H:24])[H:25])[N:9]1[C:16]([C:15]([C:14]([C:13]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10003\t2', '1\tpi\t2\t2')
n_N > π_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=O)OC(=O)C=C.C[C:20](=[O:21])OC(=O)C=C>>C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](C)([O-:21])OC(=O)C=C.CC(=O)OC(=O)C=C 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O CC(=C)N1CCCC1.[CH3:11][C:10](=O)OC(=O)C=C.C[C:20](=[O:21])OC(=O)C=C>>[CH3+:11].CC(=C)N1CCCC1.C[C:20]([C:10](=O)OC(=O)C=C)([O-:21])OC(=O)C=C 10,11=10,20;20,21=21
580

---

[H:10021][C:10011](=[C:10010]([H:10020])[C:10005](=[O:10006])[O:10004][C:10001](=[O:10002])[C:10003]([H:10017])([H:10018])[H:10019])[H:10022].[H:21][C:11](=[C:10]([H:20])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:17])([H:18])[H:19])[H:22].[H:26][C:7](=[C:8]([C:12]([H:23])([H:24])[H:25])[N:9]1[C:16]([C:15]([C:14]([C:13]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_N > π_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=O)OC(=O)C=C.C[C:20](=[O:21])OC(=O)C=C>>C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](C)([O-:21])OC(=O)C=C.CC(=O)OC(=O)C=C 10,11=10,20;12=11;20,21=21
π_O=C > π^*_C=O CC(=C)N1CCCC1.C[C:11](=[O:10])OC(=O)C=C.C[C:20](=[O:21])OC(=O)C=C>>CC(=C)N1CCCC1.C[C+:11](OC(=O)C=C)[O:10][C:20](C)([O-:21])OC(=O)C=C 10,11=10,20;20,21=21
580

---

[H:21][C:11](=[C:10]([H:20])[C:1](=[O:2])[O:6][C:4](=[O:5])[C:3]([H:17])([H:18])[H:19])[H:22].[H:26][C:7](=[C:8]([C:12]([H:23])([H:24])[H:25])[N:9]1[C:16]([C:15]([C:14]([C:13]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp2\tNone\t2', '1\tpi\t2\t2')
n_N > π_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=O)O[C:20](=[O:21])C=C>>C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](C=C)([O-:21])OC(=O)C 10,11=10,20;12=11;20,21=21
n_O > π^*_C=O CC(=C)N1CCCC1.CC(=[O:10])O[C:20](=[O:21])C=C>>CC1=[O+:10][C:20](O1)(C=C)[O-:21].CC(=C)N1CCCC1 10=20;20,21=21
581

---

[H:21][C:11](=[C:10]([H:20])[C:1](=[O:2])[O:6][C:4](=[O:5])[C:3]([H:17])([H:18])[H:19])[H:22].[H:26][C:7](=[C:8]([C:12]([H:23])([H:24])[H:25])[N:9]1[C:16]([C:15]([C:14]([C:13]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('20\tsigma\t10\t2', '1\tpi\t2\t2')
n_N > π_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=O)O[C:20](=[O:21])C=C>>C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](C=C)([O-:21])OC(=O)C 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][C:11](=C)[C:20](=[O:21])OC(=O)C.CC(=C)N1CCCC1>>[H:10][C:20]([C+:11]=C)([O-:21])OC(=O)C.CC(=C)N1CCCC1 10,11=10,20;20,21=21
581

---

[H:21][C:11](=[C:10]([H:20])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:17])([H:18])[H:19])[H:22].[H:26][C:7](=[C:8]([C:12]([H:23])([H:24])[H:25])[N:9]1[C:16]([C:15]([C:14]([C:13]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_N > π_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.C[C:20](=[O:21])OC(=O)C=C>>C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](C)([O-:21])OC(=O)C=C 10,11=10,20;12=11;20,21=21
n_N > π_C=C > σ^*_C-C C[C:11](=[CH2:10])[N:12]1CCCC1.[CH3:20][C:21](=O)OC(=O)C=C>>[CH3:20][CH2:10][C:11](=[N+:12]1CCCC1)C.C=CC(=O)O[C-:21]=O 10,11=10,20;12=11;20,21=21
583

---

[H:21][C:11](=[C:10]([H:20])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:17])([H:18])[H:19])[H:22].[H:26][C:7](=[C:8]([C:12]([H:23])([H:24])[H:25])[N:9]1[C:16]([C:15]([C:14]([C:13]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '20\tsigma\t10\t2; 5\tpi\t6\t2')
n_N > π_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.C[C:20](=[O:21])OC(=O)C=C>>C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](C)([O-:21])OC(=O)C=C 10,11=10,20;12=11;20,21=21
n_N > π_C=C > σ^*_H-C > π^*_C=O [H:20][C:21](=C)[C:22](=[O:23])OC(=O)C.C[C:11](=[CH2:10])[N:12]1CCCC1>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.CC(=O)O[C:22](=[C:21]=C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
583

---

[H:21][C:11](=[C:10]([H:20])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:17])([H:18])[H:19])[H:22].[H:26][C:7](=[C:8]([C:12]([H:23])([H:24])[H:25])[N:9]1[C:16]([C:15]([C:14]([C:13]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '11\tsigma\t21\t2')
n_N > π_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.C[C:20](=[O:21])OC(=O)C=C>>C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](C)([O-:21])OC(=O)C=C 10,11=10,20;12=11;20,21=21
n_N > π_C=C > σ^*_C-H [H:21][CH:20]=CC(=O)OC(=O)C.C[C:11](=[CH2:10])[N:12]1CCCC1>>[H-:21].C[C:11](=[N+:12]1CCCC1)[CH2:10][CH:20]=CC(=O)OC(=O)C 10,11=10,20;12=11;20,21=21
583

---

[H:21][C:11](=[C:10]([H:20])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:17])([H:18])[H:19])[H:22].[H:26][C:7](=[C:8]([C:12]([H:23])([H:24])[H:25])[N:9]1[C:16]([C:15]([C:14]([C:13]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tsigma\t21\t2', '1\tpi\t2\t2')
n_N > π_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.C[C:20](=[O:21])OC(=O)C=C>>C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](C)([O-:21])OC(=O)C=C 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]=CC(=O)O[C:20](=[O:21])C.CC(=C)N1CCCC1>>[H+:11].CC(=C)N1CCCC1.C[C:20]1([CH:10]=CC(=O)O1)[O-:21] 10,11=10,20;20,21=21
583

---

[H:21][C:11](=[C:10]([H:20])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:17])([H:18])[H:19])[H:22].[H:26][C:7](=[C:8]([C:12]([H:23])([H:24])[H:25])[N:9]1[C:16]([C:15]([C:14]([C:13]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tsigma\t8\t2', '1\tpi\t2\t2')
n_N > π_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.C[C:20](=[O:21])OC(=O)C=C>>C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](C)([O-:21])OC(=O)C=C 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O [CH3:10][C:11](=C)N1CCCC1.C[C:20](=[O:21])OC(=O)C=C>>C[C:20]([CH3:10])([O-:21])OC(=O)C=C.C=[C+:11]N1CCCC1 10,11=10,20;20,21=21
583

---

[H:10021][C:10011](=[C:10010]([H:10020])[C:10005](=[O:10006])[O:10004][C:10001](=[O:10002])[C:10003]([H:10017])([H:10018])[H:10019])[H:10022].[H:21][C:11](=[C:10]([H:20])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:17])([H:18])[H:19])[H:22].[H:26][C:7](=[C:8]([C:12]([H:23])([H:24])[H:25])[N:9]1[C:16]([C:15]([C:14]([C:13]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10003\t2', '1\tpi\t2\t2')
n_N > π_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=O)OC(=O)C=C.C[C:20](=[O:21])OC(=O)C=C>>C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](C)([O-:21])OC(=O)C=C.CC(=O)OC(=O)C=C 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O CC(=C)N1CCCC1.[CH3:11][C:10](=O)OC(=O)C=C.C[C:20](=[O:21])OC(=O)C=C>>[CH3+:11].CC(=C)N1CCCC1.C[C:20]([C:10](=O)OC(=O)C=C)([O-:21])OC(=O)C=C 10,11=10,20;20,21=21
585

---

[H:21][C:11](=[C:10]([H:20])[C:1](=[O:2])[O:6][C:4](=[O:5])[C:3]([H:17])([H:18])[H:19])[H:22].[H:26][C:7](=[C:8]([C:12]([H:23])([H:24])[H:25])[N:9]1[C:16]([C:15]([C:14]([C:13]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('23\tsigma\t12\t2', '1\tpi\t2\t2')
n_N > π_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=O)O[C:20](=[O:21])C=C>>C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](C=C)([O-:21])OC(=O)C 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11]C(=C)N1CCCC1.CC(=O)O[C:20](=[O:21])C=C>>[H:10][C:20](C=C)([O-:21])OC(=O)C.C=C([CH2+:11])N1CCCC1 10,11=10,20;20,21=21
586

---

[H:34][C:16](=[C:15]([H:33])[C:13](=[O:14])[O:3][C@:1]([C:12]([H:30])([H:31])[H:32])([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])[O-:2])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t33\t2')
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CC(=[N+]1CCCC1)C[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](=C)C(=O)O[C@](C)(CC(=[N+]1CCCC1)C)[O-:10]>>[H-:21].CC(=[N+]1CCCC1)C[C@@]2([O:10][C:20](=C)C(=O)O2)C 10=20;20,21=21
588

---

[H:34][C:16](=[C:15]([H:33])[C:13](=[O:14])[O:3][C@:1]([C:12]([H:30])([H:31])[H:32])([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])[O-:2])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '34\tsigma\t16\t2; 15\tsigma\t33\t2')
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CC(=[N+]1CCCC1)C[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]=[C:22]([H:23])C(=O)O[C@](C)(CC(=[N+]1CCCC1)C)[O-:10]>>[H-:23].[H:20][O:10][C@@](C)(CC(=[N+]1CCCC1)C)OC(=O)[C:22]#[CH:21] 10=20;20,21=21,22;22,23=23
588

---

[H:34][C:16](=[C:15]([H:33])[C:13](=[O:14])[O:3][C@:1]([C:12]([H:30])([H:31])[H:32])([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])[O-:2])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CC(=[N+]1CCCC1)C[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
σ_N-C > σ^*_C-O CC(=[N+:10]1[CH2:11]CCC1)C[C@:20](C)([O-])[O:21]C(=O)C=C>>CC1=[N+:10]([C@:20](C1)(C)[O-])CCC[CH2+:11].C=CC(=O)[O-:21] 10,11=10,20;20,21=21
588

---

[H:34][C:16](=[C:15]([H:33])[C:13](=[O:14])[O:3][C@:1]([C:12]([H:30])([H:31])[H:32])([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])[O-:2])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tpi\t6\t2; 7\tsigma\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CC(=[N+]1CCCC1)C[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
σ_C-H > π_C=N > σ^*_C-O [H:13][CH:12]1CCC[N+:11]1=[C:10](C)C[C@:20](C)([O-])[O:21]C(=O)C=C>>[H+:13].C[C:10]1(C[C@@:20]1(C)[O-])[N+:11]2=[CH:12]CCC2.C=CC(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
588

---

[H:34][C:16](=[C:15]([H:33])[C:13](=[O:14])[O:3][C@:1]([C:12]([H:30])([H:31])[H:32])([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])[O-:2])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CC(=[N+]1CCCC1)C[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[C:11](=[N+]1CCCC1)[CH2:10][C@:20](C)([O-])[O:21]C(=O)C=C>>C[C+:11]=[N+]1CCCC1.C[C@:20](=[CH2:10])[O-].C=CC(=O)[O-:21] 10,11=10,20;20,21=21
588

---

[H:34][C:16](=[C:15]([H:33])[C:13](=[O:14])[O:3][C@:1]([C:12]([H:30])([H:31])[H:32])([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])[O-:2])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('17\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CC(=[N+]1CCCC1)C[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]C(=[N+]1CCCC1)C[C@:20](C)([O-])[O:21]C(=O)C=C>>[H:10][C@@:20](C)(CC(=[N+]1CCCC1)[CH2+:11])[O-].C=CC(=O)[O-:21] 10,11=10,20;20,21=21
588

---

[H:10034][C:10016](=[C:10015]([H:10033])[C:10013](=[O:10014])[O:10003][C@:10001]([C:10012]([H:10030])([H:10031])[H:10032])([C:10011]([H:10028])([H:10029])[C:10005](=[N+:10006]1[C:10010]([C:10009]([C:10008]([C:10007]1([H:10020])[H:10021])([H:10022])[H:10023])([H:10024])[H:10025])([H:10026])[H:10027])[C:10004]([H:10017])([H:10018])[H:10019])[O-:10002])[H:10035].[H:34][C:16](=[C:15]([H:33])[C:13](=[O:14])[O:3][C@:1]([C:12]([H:30])([H:31])[H:32])([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])[O-:2])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@](C)([O-])OC(=O)C=C.CC(=[N+]1CCCC1)C[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CC(=[N+]1CCCC1)C[C@@:20](=[O:10])C.CC(=[N+]1CCCC1)C[C@](C)([O-])OC(=O)C=C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-C CC(=[N+]1CCCC1)C[C@:21](C)([O-:20])OC(=O)C=C.CC(=[N+]1CCCC1)C[C@](C)([O-:10])OC(=O)C=C>>C[C@-:21](CC(=[N+]1CCCC1)C)OC(=O)C=C.CC(=[N+]1CCCC1)C[C@@](C)(OC(=O)C=C)[O:10][O-:20] 10=20;20,21=21
589

---

[H:10034][C:10016](=[C:10015]([H:10033])[C:10013](=[O:10014])[O:10003][C@:10001]([C:10012]([H:10030])([H:10031])[H:10032])([C:10011]([H:10028])([H:10029])[C:10005](=[N+:10006]1[C:10010]([C:10009]([C:10008]([C:10007]1([H:10020])[H:10021])([H:10022])[H:10023])([H:10024])[H:10025])([H:10026])[H:10027])[C:10004]([H:10017])([H:10018])[H:10019])[O-:10002])[H:10035].[H:34][C:16](=[C:15]([H:33])[C:13](=[O:14])[O:3][C@:1]([C:12]([H:30])([H:31])[H:32])([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])[O-:2])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10011\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@](C)([O-])OC(=O)C=C.CC(=[N+]1CCCC1)C[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CC(=[N+]1CCCC1)C[C@@:20](=[O:10])C.CC(=[N+]1CCCC1)C[C@](C)([O-])OC(=O)C=C.C=CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CC(=[N+]1CCCC1)[CH2:11][C@:10](C)([O-])OC(=O)C=C.CC(=[N+]1CCCC1)C[C@:20](C)([O-])[O:21]C(=O)C=C>>CC(=[N+]1CCCC1)[CH2+:11].CC(=[N+]1CCCC1)C[C@:20](C)([C@@:10](C)([O-])OC(=O)C=C)[O-].C=CC(=O)[O-:21] 10,11=10,20;20,21=21
590

---

[H:26][C:11]1([C:10]([C:9]([N+:4]([C:12]1([H:28])[H:29])([H:21])[C:3]([C:8]([H:18])([H:19])[H:20])([C:7]([H:16])([H:17])[C:2](=[O:5])[C:1]([H:13])([H:14])[H:15])[O:6][H:30])([H:22])[H:23])([H:24])[H:25])[H:27]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '7\tsigma\t16\t2')
n_O > σ^*_C-N CC(=O)C[C:20](C)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC(=O)C.C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C(=O)C)C(C)([NH+]1CCCC1)[OH:10]>>[H-:21].CC(=O)[CH:20]1C([OH+:10]1)(C)[NH+]2CCCC2 10=20;20,21=21
591

---

[H:26][C:11]1([C:10]([C:9]([N+:4]([C:12]1([H:28])[H:29])([H:21])[C:3]([C:8]([H:18])([H:19])[H:20])([C:7]([H:16])([H:17])[C:2](=[O:5])[C:1]([H:13])([H:14])[H:15])[O:6][H:30])([H:22])[H:23])([H:24])[H:25])[H:27]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('8\tsigma\t18\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CC(=O)C[C:20](C)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC(=O)C.C1CC[NH:21]C1 10=20;20,21=21
σ_C-H > σ^*_C-N [H:11][CH2:10][C:20](CC(=O)C)([NH+:21]1CCCC1)O>>[H+:11].CC(=O)C[C:20](=[CH2:10])O.C1CC[NH:21]C1 10,11=10,20;20,21=21
591

---

[H:10][C:3](=[C:4]([H:12])[C:6](=[O:7])[O-:2])[H:11].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tpi\t4\t2; 6\tpi\t7\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.[OH2:21] 10=20;20,21=21
π_C=O > π_C=C > σ^*_H-O [H:20][OH2+:21].[CH2:10]=[CH:11][C:12](=[O:13])[O-]>>[H:20][CH2:10][CH:11]=[C:12]([O-])[O+:13].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
594

---

[H:16][C:7](=[C:6]([H:15])[C:1](=[O:2])[O:3][H:4])[H:17].[H:21][C:10](=[C:9]([C:8]([H:18])([H:19])[H:20])[N:5]1[C:14]([C:13]([C:12]([C:11]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:22]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O:21]C(=O)C=C.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.C=CC(=O)[O-:21] 10=20;20,21=21
n_N > σ^*_O-C CC(=C)[N:10]1CCCC1.C=C[C:21](=O)[OH:20]>>CC(=C)[N+:10]1(CCCC1)[OH:20].C=C[C-:21]=O 10=20;20,21=21
597

---

[H:16][C:7](=[C:6]([H:15])[C:1](=[O:2])[O:3][H:4])[H:17].[H:21][C:10](=[C:9]([C:8]([H:18])([H:19])[H:20])[N:5]1[C:14]([C:13]([C:12]([C:11]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:22]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '16\tsigma\t7\t2; 6\tsigma\t15\t2')
n_N > σ^*_H-O [H:20][O:21]C(=O)C=C.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.C=CC(=O)[O-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH:21]=[C:22]([H:23])C(=O)O.CC(=C)[N:10]1CCCC1>>[H-:23].[H:20][N+:10]1(CCCC1)C(=C)C.[CH:21]#[C:22]C(=O)O 10=20;20,21=21,22;22,23=23
597

---

[H:16][C:7](=[C:6]([H:15])[C:1](=[O:2])[O:3][H:4])[H:17].[H:21][C:10](=[C:9]([C:8]([H:18])([H:19])[H:20])[N:5]1[C:14]([C:13]([C:12]([C:11]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:22]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '21\tsigma\t10\t2; 9\tsigma\t8\t2')
n_N > σ^*_H-O [H:20][O:21]C(=O)C=C.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.C=CC(=O)[O-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[C:22]([CH3:23])[N:10]1CCCC1.C=CC(=O)O>>[H:20][N+:10]1(CCCC1)[C:22]#[CH:21].[CH3-:23].C=CC(=O)O 10=20;20,21=21,22;22,23=23
597

---

[H:10][C:3](=[C:4]([H:12])[C:6](=[O:7])[O-:2])[H:11].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C C=[CH:20][C:21](=O)[O-:10].[OH3+]>>C=[CH:20][O:10][C-:21]=O.[OH3+] 10=20;20,21=21
600

---

[H:10][C:3](=[C:4]([H:12])[C:6](=[O:7])[O-:2])[H:11].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tpi\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.[OH2:21] 10=20;20,21=21
n_O > π^*_C=O C=C[C:20](=[O:21])[O-:10].[OH3+]>>C=C[C:20](=[O:10])[O-:21].[OH3+] 10=20;20,21=21
600

---

[H:10][C:3](=[C:4]([H:12])[C:6](=[O:7])[O-:2])[H:11].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tpi\t6\t2; 4\tpi\t3\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.[OH2:21] 10=20;20,21=21
π_C=C > π_O=C > σ^*_H-O [H:20][OH2+:21].[CH2:13]=[CH:12][C:11](=[O:10])[O-]>>[H:20][O:10][C:11](=[CH:12][CH2+:13])[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
600

---

[H:10][C:3](=[C:4]([H:12])[C:6](=[O:7])[O-:2])[H:11].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tsp2\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].C=CC(=[O:10])[O-]>>[H:20][O+:10]=C(C=C)[O-].[OH2:21] 10=20;20,21=21
603

---

[H:28][C:11](=[C:12]([H:30])[C:13](=[O:14])[O-:2])[H:29].[H:23][C:9](=[C:8]([C:10]([H:25])([H:26])[H:27])[N+:5]1([C:7]([C:6]([C:4]([C:3]1([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[H:1])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '5\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)C(=C)C.C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.CC(=C)[N:21]1CCCC1 10=20;20,21=21
n_O > σ^*_N-H [H:21][N+:20]1(CCCC1)C(=C)C.C=CC(=O)[O-:10]>>[H-:21].CC(=C)[N+:20]1(CCCC1)[O:10]C(=O)C=C 10=20;20,21=21
606

---

[H:28][C:11](=[C:12]([H:30])[C:13](=[O:14])[O-:2])[H:29].[H:23][C:9](=[C:8]([C:10]([H:25])([H:26])[H:27])[N+:5]1([C:7]([C:6]([C:4]([C:3]1([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[H:1])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2; 5\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)C(=C)C.C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.CC(=C)[N:21]1CCCC1 10=20;20,21=21
n_O > π^*_C=C > σ^*_N-H [H:23][N+:22]1(CCCC1)[C:21](=[CH2:20])C.C=CC(=O)[O-:10]>>[H-:23].C[C:21](=[N+:22]1CCCC1)[CH2:20][O:10]C(=O)C=C 10=20;20,21=21,22;22,23=23
606

---

[H:28][C:11](=[C:12]([H:30])[C:13](=[O:14])[O-:2])[H:29].[H:23][C:9](=[C:8]([C:10]([H:25])([H:26])[H:27])[N+:5]1([C:7]([C:6]([C:4]([C:3]1([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[H:1])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '5\tsigma\t7\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)C(=C)C.C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.CC(=C)[N:21]1CCCC1 10=20;20,21=21
n_O > σ^*_N-C CC(=C)[NH+:20]1[CH2:21]CCC1.C=CC(=O)[O-:10]>>CC(=C)[NH+:20](CCC[CH2-:21])[O:10]C(=O)C=C 10=20;20,21=21
606

---

[H:28][C:11](=[C:12]([H:30])[C:13](=[O:14])[O-:2])[H:29].[H:23][C:9](=[C:8]([C:10]([H:25])([H:26])[H:27])[N+:5]1([C:7]([C:6]([C:4]([C:3]1([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[H:1])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('11\tpi\t12\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)C(=C)C.C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.CC(=C)[N:21]1CCCC1 10=20;20,21=21
π_C=C > σ^*_H-N [H:20][N+:21]1(CCCC1)C(=C)C.[CH2:10]=[CH:11]C(=O)[O-]>>[H:20][CH2:10][CH+:11]C(=O)[O-].CC(=C)[N:21]1CCCC1 10,11=10,20;20,21=21
606

---

[H:28][C:11](=[C:12]([H:30])[C:13](=[O:14])[O-:2])[H:29].[H:23][C:9](=[C:8]([C:10]([H:25])([H:26])[H:27])[N+:5]1([C:7]([C:6]([C:4]([C:3]1([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[H:1])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('12\tsigma\t13\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)C(=C)C.C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.CC(=C)[N:21]1CCCC1 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][N+:21]1(CCCC1)C(=C)C.C=[CH:10][C:11](=O)[O-]>>[H:20][CH:10]=C.CC(=C)[N:21]1CCCC1.[C+:11](=O)[O-] 10,11=10,20;20,21=21
606

---

[H:28][C:11](=[C:12]([H:30])[C:13](=[O:14])[O-:2])[H:29].[H:23][C:9](=[C:8]([C:10]([H:25])([H:26])[H:27])[N+:5]1([C:7]([C:6]([C:4]([C:3]1([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[H:1])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('23\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)C(=C)C.C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.CC(=C)[N:21]1CCCC1 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH:11]=C(C)[N+:21]1(CCCC1)[H:20].C=CC(=O)[O-]>>[H:10][H:20].CC(=[CH+:11])[N:21]1CCCC1.C=CC(=O)[O-] 10,11=10,20;20,21=21
606

---

[H:28][C:11](=[C:12]([H:30])[C:13](=[O:14])[O-:2])[H:29].[H:23][C:9](=[C:8]([C:10]([H:25])([H:26])[H:27])[N+:5]1([C:7]([C:6]([C:4]([C:3]1([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[H:1])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('30\tsigma\t12\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)C(=C)C.C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.CC(=C)[N:21]1CCCC1 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][C:11](=C)C(=O)[O-].[H:20][N+:21]1(CCCC1)C(=C)C>>[H:10][H:20].CC(=C)[N:21]1CCCC1.C=[C+:11]C(=O)[O-] 10,11=10,20;20,21=21
606

---

[H:34][C:16](=[C:15]([H:33])[C:13](=[O:14])[O:3][C@@:1]([C:12]([H:30])([H:31])[H:32])([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])[O-:2])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t10\t2')
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@@:20](C)([O-:10])[O:21]C(=O)C=C>>CC(=[N+]1CCCC1)C[C@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_N-C CC(=[N+:20]1[CH2:21]CCC1)C[C@@](C)([O-:10])OC(=O)C=C>>CC1=[N+:20]([O:10][C@@](C1)(C)OC(=O)C=C)CCC[CH2-:21] 10=20;20,21=21
609

---

[H:10034][C:10016](=[C:10015]([H:10033])[C:10013](=[O:10014])[O:10003][C@@:10001]([C:10012]([H:10030])([H:10031])[H:10032])([C:10011]([H:10028])([H:10029])[C:10005](=[N+:10006]1[C:10010]([C:10009]([C:10008]([C:10007]1([H:10020])[H:10021])([H:10022])[H:10023])([H:10024])[H:10025])([H:10026])[H:10027])[C:10004]([H:10017])([H:10018])[H:10019])[O-:10002])[H:10035].[H:34][C:16](=[C:15]([H:33])[C:13](=[O:14])[O:3][C@@:1]([C:12]([H:30])([H:31])[H:32])([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])[O-:2])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10011\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@@](C)([O-])OC(=O)C=C.CC(=[N+]1CCCC1)C[C@@:20](C)([O-:10])[O:21]C(=O)C=C>>CC(=[N+]1CCCC1)C[C@:20](=[O:10])C.CC(=[N+]1CCCC1)C[C@@](C)([O-])OC(=O)C=C.C=CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CC(=[N+]1CCCC1)[CH2:11][C@@:10](C)([O-])OC(=O)C=C.CC(=[N+]1CCCC1)C[C@@:20](C)([O-])[O:21]C(=O)C=C>>CC(=[N+]1CCCC1)[CH2+:11].CC(=[N+]1CCCC1)C[C@@:20](C)([C@:10](C)([O-])OC(=O)C=C)[O-].C=CC(=O)[O-:21] 10,11=10,20;20,21=21
611

---

[H:31][C:13](=[C:12]([H:30])[C@@:1]([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:14](=[O:15])[C:16]([H:33])([H:34])[H:35])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t17\t2')
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=[N+]1CCCC1)C[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=[N+]1CCCC1)C[C@](C=C)([O-:10])OC(=O)C>>[H-:21].CC(=O)O[C@@]1(CC(=[N+]2CCCC2)[CH2:20][O:10]1)C=C 10=20;20,21=21
612

---

[H:31][C:13](=[C:12]([H:30])[C@@:1]([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:14](=[O:15])[C:16]([H:33])([H:34])[H:35])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '28\tsigma\t11\t2; 5\tsigma\t4\t2')
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=[N+]1CCCC1)C[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([C:22](=[N+]1CCCC1)[CH3:23])[C@](C=C)([O-:10])OC(=O)C>>[H:20][O:10][C@@](C=C)([CH:21]=[C:22]=[N+]1CCCC1)OC(=O)C.[CH3-:23] 10=20;20,21=21,22;22,23=23
612

---

[H:31][C:13](=[C:12]([H:30])[C@@:1]([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:14](=[O:15])[C:16]([H:33])([H:34])[H:35])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=[N+]1CCCC1)C[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=[N+]1C[CH2:21][CH2:20]C1)C[C@](C=C)([O-:10])OC(=O)C>>CC1=[N+](C[CH2:20][O:10][C@](C1)(C=C)OC(=O)C)C[CH2-:21] 10=20;20,21=21
612

---

[H:31][C:13](=[C:12]([H:30])[C@@:1]([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:14](=[O:15])[C:16]([H:33])([H:34])[H:35])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tsigma\t7\t2; 8\tsigma\t9\t2')
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=[N+]1CCCC1)C[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[N+]1=C(C)C[C@](C=C)([O-:10])OC(=O)C>>[H:20][O:10][C@](CC(=[N+](C[CH2-:23])[CH:21]=[CH2:22])C)(C=C)OC(=O)C 10=20;20,21=21,22;22,23=23
612

---

[H:31][C:13](=[C:12]([H:30])[C@@:1]([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:14](=[O:15])[C:16]([H:33])([H:34])[H:35])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t3\t2')
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=[N+]1CCCC1)C[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@](C=C)([O-:10])[O:21][C:20](=O)C>>CC(=[N+]1CCCC1)C[C@@](C=C)([O-:21])[O:10][C:20](=O)C 10=20;20,21=21
612

---

[H:31][C:13](=[C:12]([H:30])[C@@:1]([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:14](=[O:15])[C:16]([H:33])([H:34])[H:35])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tpi\t6\t2; 7\tsigma\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=[N+]1CCCC1)C[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-H > π_C=N > σ^*_C-O [H:13][CH:12]1CCC[N+:11]1=[C:10](C)C[C@:20](C=C)([O-])[O:21]C(=O)C>>[H+:13].CC(=O)[O-:21].C[C:10]1(C[C@@:20]1(C=C)[O-])[N+:11]2=[CH:12]CCC2 10,11=10,20;12,13=11,12;20,21=21
612

---

[H:10031][C:10013](=[C:10012]([H:10030])[C@@:10001]([C:10011]([H:10028])([H:10029])[C:10005](=[N+:10006]1[C:10010]([C:10009]([C:10008]([C:10007]1([H:10020])[H:10021])([H:10022])[H:10023])([H:10024])[H:10025])([H:10026])[H:10027])[C:10004]([H:10017])([H:10018])[H:10019])([O-:10002])[O:10003][C:10014](=[O:10015])[C:10016]([H:10033])([H:10034])[H:10035])[H:10032].[H:31][C:13](=[C:12]([H:30])[C@@:1]([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:14](=[O:15])[C:16]([H:33])([H:34])[H:35])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10013\tpi\t10012\t2; 10001\tsigma\t10011\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@](C=C)([O-])OC(=O)C.CC(=[N+]1CCCC1)C[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=[N+]1CCCC1)C[C@:20](=[O:10])C=C.CC(=[N+]1CCCC1)C[C@](C=C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > π_C=C > σ^*_C-O CC(=[N+]1CCCC1)[CH2:13][C@:12]([CH:11]=[CH2:10])([O-])OC(=O)C.CC(=[N+]1CCCC1)C[C@:20](C=C)([O-])[O:21]C(=O)C>>CC(=[N+]1CCCC1)[CH2+:13].CC(=[N+]1CCCC1)C[C@@:20]([CH2:10][CH:11]=[C@@:12]([O-])OC(=O)C)(C=C)[O-].CC(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
614

---

[H:20][C:9](=[C:8]([H:19])[C:5](=[O:7])[C:2]([H:17])([H:18])[C:3]([C:1]([H:14])([H:15])[H:16])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:22])[O:6][H:31])[H:21]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '22\tsigma\t4\t2; 3\tsigma\t1\t2')
n_O > σ^*_C-N C[C:20](CC(=O)C=C)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC(=O)C=C.C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-C [H:20][N+:21]1(CCCC1)[C:22]([CH3:23])(CC(=O)C=C)[OH:10]>>[H:20][OH+:10][C:22](=[N+:21]1CCCC1)CC(=O)C=C.[CH3-:23] 10=20;20,21=21,22;22,23=23
615

---

[H:20][C:9](=[C:8]([H:19])[C:5](=[O:7])[C:2]([H:17])([H:18])[C:3]([C:1]([H:14])([H:15])[H:16])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:22])[O:6][H:31])[H:21]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '7\tpi\t5\t2; 2\tsigma\t17\t2')
n_O > σ^*_C-N C[C:20](CC(=O)C=C)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC(=O)C=C.C1CC[NH:21]C1 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]([C:21](=[O:20])C=C)C(C)([NH+]1CCCC1)[OH:10]>>[H-:23].CC1([CH:22]=[C:21]([O:20][OH+:10]1)C=C)[NH+]2CCCC2 10=20;20,21=21,22;22,23=23
615

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=O)[O-:10].[OH3+]>>[H-:21].[CH2:20]1C(=O)[O:10]1.[OH3+] 10=20;20,21=21
618

---

[H:20][C:9](=[C:8]([C:7]([H:17])([H:18])[H:19])[N:5]1[C:13]([C:12]([C:11]([C:10]1([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])[H:21].[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[O:3][H:4]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tpi\t9\t2')
n_N > σ^*_H-O [H:20][O:21]C(=O)C.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.CC(=O)[O-:21] 10=20;20,21=21
n_N > π^*_C=C C[C:20](=[CH2:21])[N:10]1CCCC1.CC(=O)O>>C[C:20](=[N+:10]1CCCC1)[CH2-:21].CC(=O)O 10=20;20,21=21
621

---

[H:20][C:9](=[C:8]([C:7]([H:17])([H:18])[H:19])[N:5]1[C:13]([C:12]([C:11]([C:10]1([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])[H:21].[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[O:3][H:4]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('6\tsigma\t14\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-O [H:20][O:21]C(=O)C.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH2:10]C(=O)[O:21][H:20].CC(=C)N1CCCC1>>[H+:11].[H:20][CH2:10]C(=O)[O-:21].CC(=C)N1CCCC1 10,11=10,20;20,21=21
621

---

[H:10020][C:10009](=[C:10008]([C:10007]([H:10017])([H:10018])[H:10019])[N:10005]1[C:10013]([C:10012]([C:10011]([C:10010]1([H:10022])[H:10023])([H:10024])[H:10025])([H:10026])[H:10027])([H:10028])[H:10029])[H:10021].[H:20][C:9](=[C:8]([C:7]([H:17])([H:18])[H:19])[N:5]1[C:13]([C:12]([C:11]([C:10]1([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])[H:21].[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[O:3][H:4]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '10009\tpi\t10008\t2; 10005\tsigma\t10010\t2')
n_N > σ^*_H-O [H:20][O:21]C(=O)C.CC(=C)N1CCCC1.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.CC(=C)N1CCCC1.CC(=O)[O-:21] 10=20;20,21=21
n_N > π^*_C=C > σ^*_N-C C[C:21](=[CH2:20])[N:22]1CCC[CH2:23]1.CC(=C)[N:10]1CCCC1.CC(=O)O>>CC(=C)[N+:10]1(CCCC1)[CH2:20][C:21](=[N:22]CCC[CH2-:23])C.CC(=O)O 10=20;20,21=21,22;22,23=23
622

---

[H:20][C:9](=[C:8]([C:7]([H:17])([H:18])[H:19])[N:5]1[C:13]([C:12]([C:11]([C:10]1([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])[H:21].[H:10014][C:10006]([H:10015])([H:10016])[C:10001](=[O:10002])[O:10003][H:10004].[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[O:3][H:4]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-O [H:20][O:21]C(=O)C.CC(=C)[N:10]1CCCC1.CC(=O)O>>[H:20][N+:10]1(CCCC1)C(=C)C.CC(=O)O.CC(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]C(=O)C.CC(=C)N1CCCC1.C[C:11](=O)[OH:10]>>[H:20][OH:10].C[C+:11]=O.CC(=C)N1CCCC1.CC(=O)[O-:21] 10,11=10,20;20,21=21
623

---

[H:20][C:9](=[C:8]([C:7]([H:17])([H:18])[H:19])[N:5]1[C:13]([C:12]([C:11]([C:10]1([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])[H:21].[H:10014][C:10006]([H:10015])([H:10016])[C:10001](=[O:10002])[O:10003][H:10004].[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[O:3][H:4]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10002\tpi\t10001\t2; 10003\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-O [H:20][O:21]C(=O)C.CC(=C)[N:10]1CCCC1.CC(=O)O>>[H:20][N+:10]1(CCCC1)C(=C)C.CC(=O)O.CC(=O)[O-:21] 10=20;20,21=21
n_O > π_O=C > σ^*_H-O [H:20][O:21]C(=O)C.CC(=C)N1CCCC1.C[C:11](=[O:10])[OH:12]>>[H:20][O:10][C:11](=[OH+:12])C.CC(=C)N1CCCC1.CC(=O)[O-:21] 10,11=10,20;12=11;20,21=21
623

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tpi\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C C[C:21](=[O:20])[O-:10].[OH3+]>>C[C-:21]1[O:20][O:10]1.[OH3+] 10=20;20,21=21
624

---

[H:10009][C:10003]([H:10010])([H:10011])[C:10004](=[O:10006])[O-:10002].[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10004\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)[O-].[OH2:21] 10=20;20,21=21
n_O > σ^*_O-C C[C:21](=O)[O-:20].CC(=O)[O-:10].[OH3+]>>C[C-:21]=O.CC(=O)[O:10][O-:20].[OH3+] 10=20;20,21=21
625

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:10001][O+:10005]([H:10007])[H:10008].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10].[OH3+]>>[H:20][O:10]C(=O)C.[OH3+].[OH2:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH2+:11].[H:20][OH2+:21].CC(=O)[O-]>>[H:10][H:20].CC(=O)[O-].[OH2:21].[OH2+2:11] 10,11=10,20;20,21=21
626

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tsigma\t2\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH2+:21].C[C:10](=O)[O-:11]>>[H:20][C:10](=O)C.[OH2:21].[O:11] 10,11=10,20;20,21=21
627

---

[H:22][C:9](=[C:8]([C:10]([H:24])([H:25])[H:26])[N+:5]1([C:7]([C:6]([C:4]([C:3]1([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])[H:1])[H:23].[H:27][C:11]([H:28])([H:29])[C:12](=[O:13])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10\tsigma\t8\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)C(=C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=C)[N:21]1CCCC1 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C:21](=C)[NH+]1CCCC1.CC(=O)[O-:10]>>CC(=O)[O:10][CH3:20].C=[C-:21][NH+]1CCCC1 10=20;20,21=21
630

---

[H:22][C:9](=[C:8]([C:10]([H:24])([H:25])[H:26])[N+:5]1([C:7]([C:6]([C:4]([C:3]1([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])[H:1])[H:23].[H:27][C:11]([H:28])([H:29])[C:12](=[O:13])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '27\tsigma\t11\t2; 12\tpi\t13\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)C(=C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=C)[N:21]1CCCC1 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[O-:10].CC(=C)[NH+]1CCCC1>>[H:20][O:10][C:22](=[CH2:21])[O-:23].CC(=C)[NH+]1CCCC1 10=20;20,21=21,22;22,23=23
630

---

[H:31][C:13](=[C:12]([H:30])[C@:1]([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:14](=[O:15])[C:16]([H:33])([H:34])[H:35])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '28\tsigma\t11\t2; 5\tsigma\t4\t2')
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=[N+]1CCCC1)C[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([C:22](=[N+]1CCCC1)[CH3:23])[C@@](C=C)([O-:10])OC(=O)C>>[H:20][O:10][C@](C=C)([CH:21]=[C:22]=[N+]1CCCC1)OC(=O)C.[CH3-:23] 10=20;20,21=21,22;22,23=23
633

---

[H:31][C:13](=[C:12]([H:30])[C@:1]([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:14](=[O:15])[C:16]([H:33])([H:34])[H:35])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t4\t2; 5\tsigma\t11\t2')
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=[N+]1CCCC1)C[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=[N+]1CCCC1)[CH2:23][C@@](C=C)([O-:10])OC(=O)C>>[H:20][O:10][C@@]([CH2-:23])(C=C)OC(=O)C.[CH2:21]=[C:22]=[N+]1CCCC1 10=20;20,21=21,22;22,23=23
633

---

[H:31][C:13](=[C:12]([H:30])[C@:1]([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:14](=[O:15])[C:16]([H:33])([H:34])[H:35])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t1\t2')
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=[N+]1CCCC1)C[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=[N+]1CCCC1)C[C@@:21]([CH:20]=C)([O-:10])OC(=O)C>>CC(=[N+]1CCCC1)C[C@-:21]([O:10][CH:20]=C)OC(=O)C 10=20;20,21=21
633

---

[H:32][C:4](=[C:3]([H:31])[C:1](=[O:2])[O:14][C:13]([H:28])([H:29])[H:30])[H:33].[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:19]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.CO[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[C:22]([O-:23])OC 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_C-C C[C:11](=[CH2:10])[N:12]1CCCC1.CO[C:20](=O)[CH:21]=C>>C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](=O)OC.C=[CH-:21] 10,11=10,20;12=11;20,21=21
636

---

[H:32][C:4](=[C:3]([H:31])[C:1](=[O:2])[O:14][C:13]([H:28])([H:29])[H:30])[H:33].[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:19]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '15\tsigma\t5\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.CO[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[C:22]([O-:23])OC 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C [H:20][CH2:21][C:11](=[CH2:10])[N:12]1CCCC1.COC(=O)C=C>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)[CH2-:21].COC(=O)C=C 10,11=10,20;12=11;20,21=21
636

---

[H:32][C:4](=[C:3]([H:31])[C:1](=[O:2])[O:14][C:13]([H:28])([H:29])[H:30])[H:33].[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:19]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t18\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.CO[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[C:22]([O-:23])OC 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π^*_C=C > π^*_C=O [H:11][CH:10]=C(C)N1CCCC1.CO[C:22](=[O:23])[CH:21]=[CH2:20]>>[H+:11].CC(=[CH:10][CH2:20][CH:21]=[C:22]([O-:23])OC)N1CCCC1 10,11=10,20;20,21=21,22;22,23=23
636

---

[H:32][C:4](=[C:3]([H:31])[C:1](=[O:2])[O:14][C:13]([H:28])([H:29])[H:30])[H:33].[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:19]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('22\tsigma\t10\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.CO[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[C:22]([O-:23])OC 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_H-C > π^*_C=C > π^*_C=O [H:10][CH:11]1CCN(C1)C(=C)C.CO[C:22](=[O:23])[CH:21]=[CH2:20]>>[H:10][CH2:20][CH:21]=[C:22]([O-:23])OC.CC(=C)N1CC[CH+:11]C1 10,11=10,20;20,21=21,22;22,23=23
636

---

[H:23]/[C:7](=[C:8](/[O-:9])\[O:10][C:11]([H:24])([H:25])[H:26])/[C:5]([H:21])([H:22])[C:2]([H:19])([H:20])[C:3]([C:1]([H:16])([H:17])[H:18])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27])[O:6][H:36]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-N C[C:20](CC/C=C(\[O-])/OC)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C(\[O-])/OC.C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C:21](CC/C=C(\[O-])/OC)([NH+]1CCCC1)[OH:10]>>[CH3:20][OH+:10][C-:21](CC/C=C(\[O-])/OC)[NH+]1CCCC1 10=20;20,21=21
639

---

[H:23]/[C:7](=[C:8](/[O-:9])\[O:10][C:11]([H:24])([H:25])[H:26])/[C:5]([H:21])([H:22])[C:2]([H:19])([H:20])[C:3]([C:1]([H:16])([H:17])[H:18])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27])[O:6][H:36]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '8\tsigma\t10\t2')
n_O > σ^*_C-N C[C:20](CC/C=C(\[O-])/OC)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C(\[O-])/OC.C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_C-O CC(CC/C=[C:20](\[O-])/[O:21]C)([NH+]1CCCC1)[OH:10]>>CC1(CCC=[C:20]([OH+:10]1)[O-])[NH+]2CCCC2.C[O-:21] 10=20;20,21=21
639

---

[H:23]/[C:7](=[C:8](/[O-:9])\[O:10][C:11]([H:24])([H:25])[H:26])/[C:5]([H:21])([H:22])[C:2]([H:19])([H:20])[C:3]([C:1]([H:16])([H:17])[H:18])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27])[O:6][H:36]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '7\tpi\t8\t2; 10\tsigma\t11\t2')
n_O > σ^*_C-N C[C:20](CC/C=C(\[O-])/OC)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C(\[O-])/OC.C1CC[NH:21]C1 10=20;20,21=21
n_O > π^*_C=C > σ^*_O-C CC(CC/[CH:20]=[C:21](\[O-])/[O:22][CH3:23])([NH+]1CCCC1)[OH:10]>>[CH3-:23].CC1(CC[CH:20]([OH+:10]1)[C:21](=[O:22])[O-])[NH+]2CCCC2 10=20;20,21=21,22;22,23=23
639

---

[H:23]/[C:7](=[C:8](/[O-:9])\[O:10][C:11]([H:24])([H:25])[H:26])/[C:5]([H:21])([H:22])[C:2]([H:19])([H:20])[C:3]([C:1]([H:16])([H:17])[H:18])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27])[O:6][H:36]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '4\tsigma\t27\t2')
n_O > σ^*_C-N C[C:20](CC/C=C(\[O-])/OC)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C(\[O-])/OC.C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_N-H [H:21][N+:20]1(CCCC1)C(C)(CC/C=C(\[O-])/OC)[OH:10]>>[H-:21].CC1([N+:20]2([OH+:10]1)CCCC2)CC/C=C(\[O-])/OC 10=20;20,21=21
639

---

[H:23]/[C:7](=[C:8](/[O-:9])\[O:10][C:11]([H:24])([H:25])[H:26])/[C:5]([H:21])([H:22])[C:2]([H:19])([H:20])[C:3]([C:1]([H:16])([H:17])[H:18])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27])[O:6][H:36]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '27\tsigma\t4\t2; 12\tsigma\t13\t2')
n_O > σ^*_C-N C[C:20](CC/C=C(\[O-])/OC)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C(\[O-])/OC.C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-C [H:20][N+:21]1(CC[CH2:23][CH2:22]1)C(C)(CC/C=C(\[O-])/OC)[OH:10]>>[H:20][OH+:10]C(C)(CC/C=C(\[O-])/OC)[N+:21](=[CH2:22])CC[CH2-:23] 10=20;20,21=21,22;22,23=23
639

---

[H:23]/[C:7](=[C:8](/[O-:9])\[O:10][C:11]([H:24])([H:25])[H:26])/[C:5]([H:21])([H:22])[C:2]([H:19])([H:20])[C:3]([C:1]([H:16])([H:17])[H:18])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27])[O:6][H:36]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('7\tpi\t8\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N C[C:20](CC/C=C(\[O-])/OC)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C(\[O-])/OC.C1CC[NH:21]C1 10=20;20,21=21
π_C=C > σ^*_C-N C[C:20](CC/[CH:10]=[C:11](\[O-])/OC)([NH+:21]1CCCC1)O>>C[C:20]1(CC[CH:10]1[C+:11]([O-])OC)O.C1CC[NH:21]C1 10,11=10,20;20,21=21
639

---

[H:23]/[C:7](=[C:8](/[O-:9])\[O:10][C:11]([H:24])([H:25])[H:26])/[C:5]([H:21])([H:22])[C:2]([H:19])([H:20])[C:3]([C:1]([H:16])([H:17])[H:18])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27])[O:6][H:36]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('7\tpi\t8\t2; 10\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N C[C:20](CC/C=C(\[O-])/OC)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C(\[O-])/OC.C1CC[NH:21]C1 10=20;20,21=21
n_O > π_C=C > σ^*_C-N C[C:20](CC/[CH:10]=[C:11](\[O-])/[O:12]C)([NH+:21]1CCCC1)O>>C[C:20]1(CC[CH:10]1[C:11](=[O+:12]C)[O-])O.C1CC[NH:21]C1 10,11=10,20;12=11;20,21=21
639

---

[H:23]/[C:7](=[C:8](/[O-:9])\[O:10][C:11]([H:24])([H:25])[H:26])/[C:5]([H:21])([H:22])[C:2]([H:19])([H:20])[C:3]([C:1]([H:16])([H:17])[H:18])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27])[O:6][H:36]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('16\tsigma\t1\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N C[C:20](CC/C=C(\[O-])/OC)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C(\[O-])/OC.C1CC[NH:21]C1 10=20;20,21=21
σ_H-C > σ^*_C-N [H:10][CH2:11][C:20](CC/C=C(\[O-])/OC)([NH+:21]1CCCC1)O>>[H:10][C:20]([CH2+:11])(CC/C=C(\[O-])/OC)O.C1CC[NH:21]C1 10,11=10,20;20,21=21
639

---

[H:23]/[C:7](=[C:8](/[O-:9])\[O:10][C:11]([H:24])([H:25])[H:26])/[C:5]([H:21])([H:22])[C:2]([H:19])([H:20])[C:3]([C:1]([H:16])([H:17])[H:18])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27])[O:6][H:36]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('28\tsigma\t12\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N C[C:20](CC/C=C(\[O-])/OC)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C(\[O-])/OC.C1CC[NH:21]C1 10=20;20,21=21
σ_H-C > σ^*_C-N [H:10][CH:11]1CCC[NH+:21]1[C:20](C)(CC/C=C(\[O-])/OC)O>>[H:10][C:20](C)(CC/C=C(\[O-])/OC)O.C1C[CH+:11][NH:21]C1 10,11=10,20;20,21=21
639

---

[H:22]/[C:4](=[C:3](/[O-:2])\[O:11][C:12]([H:23])([H:24])[H:25])/[C:10]([H:20])([H:21])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '15\tsigma\t6\t2; 7\tpi\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC/[CH:10]=[C:11](\[O-:12])/OC.[OH3+]>>[H:20][CH:10](CC[C:22](=[CH2:21])[O-:23])[C:11](=[O:12])OC.[OH3+] 10,11=10,20;12=11;20,21=21,22;22,23=23
642

---

[H:22]/[C:4](=[C:3](/[O-:2])\[O:11][C:12]([H:23])([H:24])[H:25])/[C:10]([H:20])([H:21])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '9\tsigma\t7\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C[C:21](=O)[CH2:20]C/[CH:10]=[C:11](\[O-:12])/OC.[OH3+]>>C[C-:21]=O.CO[C:11](=[O:12])[CH:10]1C[CH2:20]1.[OH3+] 10,11=10,20;12=11;20,21=21
642

---

[H:22]/[C:4](=[C:3](/[O-:2])\[O:11][C:12]([H:23])([H:24])[H:25])/[C:10]([H:20])([H:21])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tpi\t7\t2; 6\tsigma\t15\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH2:12][C:11](=[O:10])CC/C=C(\[O-])/OC.[H:20][OH2+:21]>>[H+:13].[H:20][O:10][C:11](=[CH2:12])CC/C=C(\[O-])/OC.[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
642

---

[H:22]/[C:4](=[C:3](/[O-:2])\[O:11][C:12]([H:23])([H:24])[H:25])/[C:10]([H:20])([H:21])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tpi\t8\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
π_C=O > σ^*_H-O [H:20][OH2+:21].C[C:10](=[O:11])CC/C=C(\[O-])/OC>>[H:20][C:10](C)(CC/C=C(\[O-])/OC)[O+:11].[OH2:21] 10,11=10,20;20,21=21
642

---

[H:22]/[C:4](=[C:3](/[O-:2])\[O:11][C:12]([H:23])([H:24])[H:25])/[C:10]([H:20])([H:21])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[C:10](=O)[CH2:11]C/C=C(\[O-])/OC>>[H:20][C:10](=O)C.CO/C(=C/C[CH2+:11])/[O-].[OH2:21] 10,11=10,20;20,21=21
642

---

[H:22]/[C:4](=[C:3](/[O-:2])\[O:11][C:12]([H:23])([H:24])[H:25])/[C:10]([H:20])([H:21])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('11\tsigma\t3\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/C=[C:11](\[O-])/[O:10]C>>[H:20][O:10]C.CC(=O)CC/C=[C+:11]\[O-].[OH2:21] 10,11=10,20;20,21=21
642

---

[H:29][C:4](=[C:3]([H:28])[C:1](=[O:2])[N:10]([C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[H:27])[H:30].[H:34][C:7](=[C:8]([C:13]([H:31])([H:32])[H:33])[N:9]1[C:17]([C:16]([C:15]([C:14]1([H:36])[H:37])([H:38])[H:39])([H:40])[H:41])([H:42])[H:43])[H:35]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '21\tsigma\t6\t2; 5\tsigma\t18\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[N:12]1CCCC1>>CCN(CC)[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[N+:12]1CCCC1)C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])N(CC)C(=O)C=C.C[C:11](=[CH2:10])[N:12]1CCCC1>>[H-:23].[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.CCN([CH:21]=[CH2:22])C(=O)C=C 10,11=10,20;12=11;20,21=21,22;22,23=23
645

---

[H:29][C:4](=[C:3]([H:28])[C:1](=[O:2])[N:10]([C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[H:27])[H:30].[H:34][C:7](=[C:8]([C:13]([H:31])([H:32])[H:33])[N:9]1[C:17]([C:16]([C:15]([C:14]1([H:36])[H:37])([H:38])[H:39])([H:40])[H:41])([H:42])[H:43])[H:35]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '31\tsigma\t13\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[N:12]1CCCC1>>CCN(CC)[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[N+:12]1CCCC1)C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C [H:20][CH2:21][C:11](=[CH2:10])[N:12]1CCCC1.CCN(CC)C(=O)C=C>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)[CH2-:21].CCN(CC)C(=O)C=C 10,11=10,20;12=11;20,21=21
645

---

[H:29]/[C:10](=[C:9](\[N:5]([C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])[C:7]([H:24])([H:25])[C:8]([H:26])([H:27])[H:28])/[O-:18])/[C:11]([H:30])([H:31])[C:12]([H:32])([H:33])[C:3]([C:13]([H:34])([H:35])[H:36])([N+:4]1([C:17]([C:16]([C:15]([C:14]1([H:38])[H:39])([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])[H:37])[O:6][H:46]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '32\tsigma\t12\t2; 3\tsigma\t13\t2')
n_O > σ^*_C-N CCN(CC)/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN(CC)/C(=C/CC[C:20](=[OH+:10])C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](C/C=C(/N(CC)CC)\[O-])[C:22]([CH3:23])([NH+]1CCCC1)[OH:10]>>[H:20][OH+:10][C:22](=[CH:21]C/C=C(/N(CC)CC)\[O-])[NH+]1CCCC1.[CH3-:23] 10=20;20,21=21,22;22,23=23
648

---

[H:29]/[C:10](=[C:9](\[N:5]([C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])[C:7]([H:24])([H:25])[C:8]([H:26])([H:27])[H:28])/[O-:18])/[C:11]([H:30])([H:31])[C:12]([H:32])([H:33])[C:3]([C:13]([H:34])([H:35])[H:36])([N+:4]1([C:17]([C:16]([C:15]([C:14]1([H:38])[H:39])([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])[H:37])[O:6][H:46]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '4\tsigma\t17\t2')
n_O > σ^*_C-N CCN(CC)/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN(CC)/C(=C/CC[C:20](=[OH+:10])C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_N-C CCN(CC)/C(=C/CCC(C)([NH+:20]1[CH2:21]CCC1)[OH:10])/[O-]>>CCN(CC)/C(=C/CCC1([NH+:20]([OH+:10]1)CCC[CH2-:21])C)/[O-] 10=20;20,21=21
648

---

[H:29]/[C:10](=[C:9](\[N:5]([C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])[C:7]([H:24])([H:25])[C:8]([H:26])([H:27])[H:28])/[O-:18])/[C:11]([H:30])([H:31])[C:12]([H:32])([H:33])[C:3]([C:13]([H:34])([H:35])[H:36])([N+:4]1([C:17]([C:16]([C:15]([C:14]1([H:38])[H:39])([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])[H:37])[O:6][H:46]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '40\tsigma\t15\t2; 14\tsigma\t4\t2')
n_O > σ^*_C-N CCN(CC)/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN(CC)/C(=C/CC[C:20](=[OH+:10])C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][CH:21]1CC[NH+:23]([CH2:22]1)C(C)(CC/C=C(/N(CC)CC)\[O-])[OH:10]>>[H:20][OH+:10]C(C)(CC/C=C(/N(CC)CC)\[O-])[NH:23]CC[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
648

---

[H:29]/[C:10](=[C:9](\[N:5]([C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])[C:7]([H:24])([H:25])[C:8]([H:26])([H:27])[H:28])/[O-:18])/[C:11]([H:30])([H:31])[C:12]([H:32])([H:33])[C:3]([C:13]([H:34])([H:35])[H:36])([N+:4]1([C:17]([C:16]([C:15]([C:14]1([H:38])[H:39])([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])[H:37])[O:6][H:46]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('10\tpi\t9\t2; 5\tsigma\t2\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CCN(CC)/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN(CC)/C(=C/CC[C:20](=[OH+:10])C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
σ_N-C > π_C=C > σ^*_C-N C[CH2:13][N:12](CC)/[C:11](=[CH:10]/CC[C:20](C)([NH+:21]1CCCC1)O)/[O-]>>C[CH2+:13].CC[N:12]=[C:11]([CH:10]1CC[C:20]1(C)O)[O-].C1CC[NH:21]C1 10,11=10,20;12,13=11,12;20,21=21
648

---

[H:29]/[C:10](=[C:9](\[N:5]([C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])[C:7]([H:24])([H:25])[C:8]([H:26])([H:27])[H:28])/[O-:18])/[C:11]([H:30])([H:31])[C:12]([H:32])([H:33])[C:3]([C:13]([H:34])([H:35])[H:36])([N+:4]1([C:17]([C:16]([C:15]([C:14]1([H:38])[H:39])([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])[H:37])[O:6][H:46]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('9\tpi\t10\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CCN(CC)/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN(CC)/C(=C/CC[C:20](=[OH+:10])C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
π_C=C > σ^*_C-N CCN(CC)/[C:10](=[CH:11]/CC[C:20](C)([NH+:21]1CCCC1)O)/[O-]>>CCN(CC)[C:10]1([CH+:11]CC[C:20]1(C)O)[O-].C1CC[NH:21]C1 10,11=10,20;20,21=21
648

---

[H:29]/[C:10](=[C:9](\[N:5]([C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])[C:7]([H:24])([H:25])[C:8]([H:26])([H:27])[H:28])/[O-:18])/[C:11]([H:30])([H:31])[C:12]([H:32])([H:33])[C:3]([C:13]([H:34])([H:35])[H:36])([N+:4]1([C:17]([C:16]([C:15]([C:14]1([H:38])[H:39])([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])[H:37])[O:6][H:46]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('15\tsigma\t16\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CCN(CC)/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN(CC)/C(=C/CC[C:20](=[OH+:10])C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
σ_C-C > σ^*_C-N CCN(CC)/C(=C/CC[C:20](C)([NH+:21]1C[CH2:11][CH2:10]C1)O)/[O-]>>CCN(CC)/C(=C/CC[C:20](C)([CH2:10]C[NH:21]C[CH2+:11])O)/[O-] 10,11=10,20;20,21=21
648

---

[H:29]/[C:10](=[C:9](\[N:5]([C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])[C:7]([H:24])([H:25])[C:8]([H:26])([H:27])[H:28])/[O-:18])/[C:11]([H:30])([H:31])[C:12]([H:32])([H:33])[C:3]([C:13]([H:34])([H:35])[H:36])([N+:4]1([C:17]([C:16]([C:15]([C:14]1([H:38])[H:39])([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])[H:37])[O:6][H:46]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('18\tsigma\t9\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CCN(CC)/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN(CC)/C(=C/CC[C:20](=[OH+:10])C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
σ_O-C > σ^*_C-N CCN(CC)/[C:11](=C/CC[C:20](C)([NH+:21]1CCCC1)O)/[O-:10]>>CCN(CC)/[C+:11]=C/CC[C:20](C)(O)[O-:10].C1CC[NH:21]C1 10,11=10,20;20,21=21
648

---

[H:28]/[C:4](=[C:3](\[N:8]([C:7]([H:21])([H:22])[C:6]([H:18])([H:19])[H:20])[C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[H:27])/[O-:2])/[C:11]([H:29])([H:30])[C:12]([H:31])([H:32])[C:13](=[O:14])[C:15]([H:33])([H:34])[H:35].[H:1][O+:5]([H:16])[H:17]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '31\tsigma\t12\t2; 11\tsigma\t29\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN(CC)/[C:11](=[CH:10]/CCC(=O)C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])N(CC)CC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:23][CH:22](/[CH:10]=[C:11](/N(CC)CC)\[O-:12])[CH:21]([H:20])C(=O)C.[OH3+]>>[H-:23].[H:20][CH:10]([CH:22]=[CH:21]C(=O)C)[C:11](=[O:12])N(CC)CC.[OH3+] 10,11=10,20;12=11;20,21=21,22;22,23=23
651

---

[H:28]/[C:4](=[C:3](\[N:8]([C:7]([H:21])([H:22])[C:6]([H:18])([H:19])[H:20])[C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[H:27])/[O-:2])/[C:11]([H:29])([H:30])[C:12]([H:31])([H:32])[C:13](=[O:14])[C:15]([H:33])([H:34])[H:35].[H:1][O+:5]([H:16])[H:17]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tsigma\t6\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN(CC)/[C:11](=[CH:10]/CCC(=O)C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])N(CC)CC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:11][CH2:10]N(CC)/C(=C/CCC(=O)C)/[O-]>>[H:20][CH2:10]N(CC)/C(=C/CCC(=O)C)/[O-].[CH3+:11].[OH2:21] 10,11=10,20;20,21=21
651

---

[H:23][C:4](=[C:3]([H:22])[C:1](=[O:2])[N:10]([H:21])[C:6]([H:19])([H:20])[C:5]([H:16])([H:17])[H:18])[H:24].[H:28][C:7](=[C:8]([C:11]([H:25])([H:26])[H:27])[N:9]1[C:15]([C:14]([C:13]([C:12]1([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '16\tsigma\t5\t2; 6\tsigma\t10\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[N:12]1CCCC1>>CCN[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[N+:12]1CCCC1)C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C > σ^*_C-N [H:20][CH2:21][CH2:22][NH:23]C(=O)C=C.C[C:11](=[CH2:10])[N:12]1CCCC1>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.[CH2:22]=[CH2:21].C=CC(=O)[NH-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
654

---

[H:23][C:4](=[C:3]([H:22])[C:1](=[O:2])[N:10]([H:21])[C:6]([H:19])([H:20])[C:5]([H:16])([H:17])[H:18])[H:24].[H:28][C:7](=[C:8]([C:11]([H:25])([H:26])[H:27])[N:9]1[C:15]([C:14]([C:13]([C:12]1([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '6\tsigma\t19\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[N:12]1CCCC1>>CCN[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[N+:12]1CCCC1)C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_C-H [H:21][CH:20](C)NC(=O)C=C.C[C:11](=[CH2:10])[N:12]1CCCC1>>[H-:21].C[CH:20]([CH2:10][C:11](=[N+:12]1CCCC1)C)NC(=O)C=C 10,11=10,20;12=11;20,21=21
654

---

[H:23][C:4](=[C:3]([H:22])[C:1](=[O:2])[N:10]([H:21])[C:6]([H:19])([H:20])[C:5]([H:16])([H:17])[H:18])[H:24].[H:28][C:7](=[C:8]([C:11]([H:25])([H:26])[H:27])[N:9]1[C:15]([C:14]([C:13]([C:12]1([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '19\tsigma\t6\t2; 10\tsigma\t1\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[N:12]1CCCC1>>CCN[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[N+:12]1CCCC1)C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C > σ^*_N-C [H:20][CH:21](C)[NH:22][C:23](=O)C=C.C[C:11](=[CH2:10])[N:12]1CCCC1>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.C[CH:21]=[NH:22].C=C[C-:23]=O 10,11=10,20;12=11;20,21=21,22;22,23=23
654

---

[H:23][C:4](=[C:3]([H:22])[C:1](=[O:2])[N:10]([H:21])[C:6]([H:19])([H:20])[C:5]([H:16])([H:17])[H:18])[H:24].[H:28][C:7](=[C:8]([C:11]([H:25])([H:26])[H:27])[N:9]1[C:15]([C:14]([C:13]([C:12]1([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tsigma\t10\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[N:12]1CCCC1>>CCN[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[N+:12]1CCCC1)C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > π^*_C=C > σ^*_C-N CC[NH:23][C:22](=O)[CH:21]=[CH2:20].C[C:11](=[CH2:10])[N:12]1CCCC1>>CC[NH-:23].C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[C:22]=O 10,11=10,20;12=11;20,21=21,22;22,23=23
654

---

[H:23][C:4](=[C:3]([H:22])[C:1](=[O:2])[N:10]([H:21])[C:6]([H:19])([H:20])[C:5]([H:16])([H:17])[H:18])[H:24].[H:28][C:7](=[C:8]([C:11]([H:25])([H:26])[H:27])[N:9]1[C:15]([C:14]([C:13]([C:12]1([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[N:12]1CCCC1>>CCN[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[N+:12]1CCCC1)C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_C-C CCNC(=O)C=C.C[C:11](=[CH2:10])[N:12]1CC[CH2:21][CH2:20]1>>CCNC(=O)C=C.C[C:11]1=[N+:12]([CH2:20][CH2:10]1)CC[CH2-:21] 10,11=10,20;12=11;20,21=21
654

---

[H:23][C:4](=[C:3]([H:22])[C:1](=[O:2])[N:10]([H:21])[C:6]([H:19])([H:20])[C:5]([H:16])([H:17])[H:18])[H:24].[H:28][C:7](=[C:8]([C:11]([H:25])([H:26])[H:27])[N:9]1[C:15]([C:14]([C:13]([C:12]1([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '34\tsigma\t14\t2; 13\tsigma\t12\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[N:12]1CCCC1>>CCN[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[N+:12]1CCCC1)C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][N:12](C1)[C:11](=[CH2:10])C.CCNC(=O)C=C>>[H:20][CH2:10][C:11](=[N+:12]([CH2-:23])C[CH:21]=[CH2:22])C.CCNC(=O)C=C 10,11=10,20;12=11;20,21=21,22;22,23=23
654

---

[H:23][C:4](=[C:3]([H:22])[C:1](=[O:2])[N:10]([H:21])[C:6]([H:19])([H:20])[C:5]([H:16])([H:17])[H:18])[H:24].[H:28][C:7](=[C:8]([C:11]([H:25])([H:26])[H:27])[N:9]1[C:15]([C:14]([C:13]([C:12]1([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t21\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[N:12]1CCCC1>>CCN[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[N+:12]1CCCC1)C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_N-H > π^*_C=C > π^*_C=O [H:11][N:10](CC)[C:22](=[O:23])[CH:21]=[CH2:20].CC(=C)N1CCCC1>>[H+:11].CC[N:10]1[CH2:20][CH:21]=[C:22]1[O-:23].CC(=C)N1CCCC1 10,11=10,20;20,21=21,22;22,23=23
654

---

[H:10023][C:10004](=[C:10003]([H:10022])[C:10001](=[O:10002])[N:10010]([H:10021])[C:10006]([H:10019])([H:10020])[C:10005]([H:10016])([H:10017])[H:10018])[H:10024].[H:23][C:4](=[C:3]([H:22])[C:1](=[O:2])[N:10]([H:21])[C:6]([H:19])([H:20])[C:5]([H:16])([H:17])[H:18])[H:24].[H:28][C:7](=[C:8]([C:11]([H:25])([H:26])[H:27])[N:9]1[C:15]([C:14]([C:13]([C:12]1([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10022\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O CCNC(=O)C=C.CCN[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[N:12]1CCCC1>>CCNC(=O)C=C.CCN[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[N+:12]1CCCC1)C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π_O=C > π^*_C=C > π^*_C=O [H:13][C:12](=C)[C:11](=[O:10])NCC.CCN[C:22](=[O:23])[CH:21]=[CH2:20].CC(=C)N1CCCC1>>[H+:13].CCN[C:22](=[CH:21][CH2:20][O:10][C:11](=[C:12]=C)NCC)[O-:23].CC(=C)N1CCCC1 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
656

---

[H:23]/[C:8](=[C:7](\[N:5]([H:22])[C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[H:19])/[O-:16])/[C:9]([H:24])([H:25])[C:10]([H:26])([H:27])[C:3]([C:11]([H:28])([H:29])[H:30])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[H:31])[O:6][H:40]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '2\tsigma\t20\t2')
n_O > σ^*_C-N CCN/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN/C(=C/CC[C:20](=[OH+:10])C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)N/C(=C/CCC(C)([NH+]1CCCC1)[OH:10])/[O-]>>[H-:21].C[CH:20]1N/C(=C/CCC([OH+:10]1)(C)[NH+]2CCCC2)/[O-] 10=20;20,21=21
657

---

[H:23]/[C:8](=[C:7](\[N:5]([H:22])[C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[H:19])/[O-:16])/[C:9]([H:24])([H:25])[C:10]([H:26])([H:27])[C:3]([C:11]([H:28])([H:29])[H:30])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[H:31])[O:6][H:40]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '23\tsigma\t8\t2; 7\tsigma\t16\t2')
n_O > σ^*_C-N CCN/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN/C(=C/CC[C:20](=[OH+:10])C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20]/[C:21](=[C:22](\NCC)/[O-:23])/CCC(C)([NH+]1CCCC1)[OH:10]>>[H:20][OH+:10]C(C)(CC[C:21]#[C:22]NCC)[NH+]1CCCC1.[O-2:23] 10=20;20,21=21,22;22,23=23
657

---

[H:23]/[C:8](=[C:7](\[N:5]([H:22])[C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[H:19])/[O-:16])/[C:9]([H:24])([H:25])[C:10]([H:26])([H:27])[C:3]([C:11]([H:28])([H:29])[H:30])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[H:31])[O:6][H:40]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '4\tsigma\t15\t2')
n_O > σ^*_C-N CCN/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN/C(=C/CC[C:20](=[OH+:10])C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_N-C CCN/C(=C/CCC(C)([NH+:20]1[CH2:21]CCC1)[OH:10])/[O-]>>CCN/C(=C/CCC1([NH+:20]([OH+:10]1)CCC[CH2-:21])C)/[O-] 10=20;20,21=21
657

---

[H:23]/[C:8](=[C:7](\[N:5]([H:22])[C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[H:19])/[O-:16])/[C:9]([H:24])([H:25])[C:10]([H:26])([H:27])[C:3]([C:11]([H:28])([H:29])[H:30])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[H:31])[O:6][H:40]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '38\tsigma\t15\t2; 4\tsigma\t31\t2')
n_O > σ^*_C-N CCN/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN/C(=C/CC[C:20](=[OH+:10])C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_N-H [H:20][CH:21]1CCC[N+:22]1([H:23])C(C)(CC/C=C(/NCC)\[O-])[OH:10]>>[H-:23].[H:20][OH+:10]C(C)(CC/C=C(/NCC)\[O-])[N+:22]1=[CH:21]CCC1 10=20;20,21=21,22;22,23=23
657

---

[H:23]/[C:8](=[C:7](\[N:5]([H:22])[C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[H:19])/[O-:16])/[C:9]([H:24])([H:25])[C:10]([H:26])([H:27])[C:3]([C:11]([H:28])([H:29])[H:30])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[H:31])[O:6][H:40]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '32\tsigma\t12\t2; 13\tsigma\t14\t2')
n_O > σ^*_C-N CCN/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN/C(=C/CC[C:20](=[OH+:10])C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[NH+]1C(C)(CC/C=C(/NCC)\[O-])[OH:10]>>[H:20][OH+:10]C(C)(CC/C=C(/NCC)\[O-])[NH+](C[CH2-:23])[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
657

---

[H:23]/[C:8](=[C:7](\[N:5]([H:22])[C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[H:19])/[O-:16])/[C:9]([H:24])([H:25])[C:10]([H:26])([H:27])[C:3]([C:11]([H:28])([H:29])[H:30])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[H:31])[O:6][H:40]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('8\tpi\t7\t2; 5\tsigma\t2\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CCN/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN/C(=C/CC[C:20](=[OH+:10])C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
σ_N-C > π_C=C > σ^*_C-N C[CH2:13][NH:12]/[C:11](=[CH:10]/CC[C:20](C)([NH+:21]1CCCC1)O)/[O-]>>C[CH2+:13].C[C:20]1(CC[CH:10]1[C:11](=[NH:12])[O-])O.C1CC[NH:21]C1 10,11=10,20;12,13=11,12;20,21=21
657

---

[H:23]/[C:8](=[C:7](\[N:5]([H:22])[C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[H:19])/[O-:16])/[C:9]([H:24])([H:25])[C:10]([H:26])([H:27])[C:3]([C:11]([H:28])([H:29])[H:30])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[H:31])[O:6][H:40]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('7\tsigma\t5\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CCN/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN/C(=C/CC[C:20](=[OH+:10])C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
σ_C-N > σ^*_C-N CC[NH:11]/[C:10](=C/CC[C:20](C)([NH+:21]1CCCC1)O)/[O-]>>CC[NH+:11].C[C:20]1(CCC=[C:10]1[O-])O.C1CC[NH:21]C1 10,11=10,20;20,21=21
657

---

[H:23]/[C:8](=[C:7](\[N:5]([H:22])[C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[H:19])/[O-:16])/[C:9]([H:24])([H:25])[C:10]([H:26])([H:27])[C:3]([C:11]([H:28])([H:29])[H:30])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[H:31])[O:6][H:40]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('7\tpi\t8\t2; 9\tsigma\t24\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CCN/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN/C(=C/CC[C:20](=[OH+:10])C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
σ_C-H > π_C=C > σ^*_C-N [H:13][CH:12](C[C:20](C)([NH+:21]1CCCC1)O)/[CH:11]=[C:10](/NCC)\[O-]>>[H+:13].CCN[C:10]1([CH:11]=[CH:12]C[C:20]1(C)O)[O-].C1CC[NH:21]C1 10,11=10,20;12,13=11,12;20,21=21
657

---

[H:23]/[C:8](=[C:7](\[N:5]([H:22])[C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[H:19])/[O-:16])/[C:9]([H:24])([H:25])[C:10]([H:26])([H:27])[C:3]([C:11]([H:28])([H:29])[H:30])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[H:31])[O:6][H:40]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('10\tsigma\t26\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CCN/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN/C(=C/CC[C:20](=[OH+:10])C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
σ_C-H > σ^*_C-N [H:11][CH:10](C/C=C(/NCC)\[O-])[C:20](C)([NH+:21]1CCCC1)O>>[H+:11].CCN/C(=C/C[CH:10]=[C:20](C)O)/[O-].C1CC[NH:21]C1 10,11=10,20;20,21=21
657

---

[H:23]/[C:8](=[C:7](\[N:5]([H:22])[C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[H:19])/[O-:16])/[C:9]([H:24])([H:25])[C:10]([H:26])([H:27])[C:3]([C:11]([H:28])([H:29])[H:30])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[H:31])[O:6][H:40]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsigma\t40\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CCN/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN/C(=C/CC[C:20](=[OH+:10])C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
σ_O-H > σ^*_C-N [H:11][O:10][C:20](C)(CC/C=C(/NCC)\[O-])[NH+:21]1CCCC1>>[H+:11].CCN/C(=C/CC[C:20](=[O:10])C)/[O-].C1CC[NH:21]C1 10,11=10,20;20,21=21
657

---

[H:23]/[C:8](=[C:7](\[N:5]([H:22])[C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[H:19])/[O-:16])/[C:9]([H:24])([H:25])[C:10]([H:26])([H:27])[C:3]([C:11]([H:28])([H:29])[H:30])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[H:31])[O:6][H:40]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('23\tsigma\t8\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CCN/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN/C(=C/CC[C:20](=[OH+:10])C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
σ_H-C > σ^*_C-N [H:10]/[C:11](=C(\NCC)/[O-])/CC[C:20](C)([NH+:21]1CCCC1)O>>[H:10][C:20](C)(CC/[C+:11]=C(/NCC)\[O-])O.C1CC[NH:21]C1 10,11=10,20;20,21=21
657

---

[H:10023]/[C:10008](=[C:10007](\[N:10005]([H:10022])[C:10002]([H:10020])([H:10021])[C:10001]([H:10017])([H:10018])[H:10019])/[O-:10016])/[C:10009]([H:10024])([H:10025])[C:10010]([H:10026])([H:10027])[C:10003]([C:10011]([H:10028])([H:10029])[H:10030])([N+:10004]1([C:10015]([C:10014]([C:10013]([C:10012]1([H:10032])[H:10033])([H:10034])[H:10035])([H:10036])[H:10037])([H:10038])[H:10039])[H:10031])[O:10006][H:10040].[H:23]/[C:8](=[C:7](\[N:5]([H:22])[C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[H:19])/[O-:16])/[C:9]([H:24])([H:25])[C:10]([H:26])([H:27])[C:3]([C:11]([H:28])([H:29])[H:30])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[H:31])[O:6][H:40]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '10006\tsigma\t10003\t2')
n_O > σ^*_C-N CCN/C(=C/CCC(C)([NH+]1CCCC1)O)/[O-].CCN/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN/C(=C/CC[C:20](=[OH+:10])C)/[O-].CCN/C(=C/CCC(C)([NH+]1CCCC1)O)/[O-].C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_O-C CCN/C(=C/CC[C:21](C)([NH+]1CCCC1)[OH:20])/[O-].CCN/C(=C/CCC(C)([NH+]1CCCC1)[OH:10])/[O-]>>CCN/C(=C/CC[C-:21](C)[NH+]1CCCC1)/[O-].CCN/C(=C/CCC(C)([NH+]1CCCC1)[OH+:10][OH:20])/[O-] 10=20;20,21=21
658

---

[H:22]/[C:4](=[C:3](\[N:8]([H:21])[C:7]([H:19])([H:20])[C:6]([H:16])([H:17])[H:18])/[O-:2])/[C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[C:11](=[O:12])[C:13]([H:27])([H:28])[H:29].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '25\tsigma\t10\t2; 11\tsigma\t13\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN/[C:11](=[CH:10]/CCC(=O)C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])NCC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21](C/[CH:10]=[C:11](/NCC)\[O-:12])[C:22](=O)[CH3:23].[OH3+]>>[H:20][CH:10](C[CH:21]=[C:22]=O)[C:11](=[O:12])NCC.[CH3-:23].[OH3+] 10,11=10,20;12=11;20,21=21,22;22,23=23
660

---

[H:22]/[C:4](=[C:3](\[N:8]([H:21])[C:7]([H:19])([H:20])[C:6]([H:16])([H:17])[H:18])/[O-:2])/[C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[C:11](=[O:12])[C:13]([H:27])([H:28])[H:29].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN/[C:11](=[CH:10]/CCC(=O)C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])NCC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_N > σ^*_H-O [H:20][OH2+:21].CC[NH:10]/C(=C/CCC(=O)C)/[O-]>>[H:20][NH+:10](CC)/C(=C/CCC(=O)C)/[O-].[OH2:21] 10=20;20,21=21
660

---

[H:22]/[C:4](=[C:3](\[N:8]([H:21])[C:7]([H:19])([H:20])[C:6]([H:16])([H:17])[H:18])/[O-:2])/[C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[C:11](=[O:12])[C:13]([H:27])([H:28])[H:29].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN/[C:11](=[CH:10]/CCC(=O)C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])NCC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-O > σ^*_H-O [H:20][OH2+:21].CCN/[C:10](=C/CCC(=O)C)/[O-:11]>>[H:20]/[C:10](=C\CCC(=O)C)/NCC.[OH2:21].[O:11] 10,11=10,20;20,21=21
660

---

[H:22]/[C:4](=[C:3](\[N:8]([H:21])[C:7]([H:19])([H:20])[C:6]([H:16])([H:17])[H:18])/[O-:2])/[C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[C:11](=[O:12])[C:13]([H:27])([H:28])[H:29].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('23\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN/[C:11](=[CH:10]/CCC(=O)C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])NCC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](CC(=O)C)/C=C(/NCC)\[O-].[H:20][OH2+:21]>>[H:10][H:20].CCN/C(=C/[CH+:11]CC(=O)C)/[O-].[OH2:21] 10,11=10,20;20,21=21
660

---

[H:10022]/[C:10004](=[C:10003](\[N:10008]([H:10021])[C:10007]([H:10019])([H:10020])[C:10006]([H:10016])([H:10017])[H:10018])/[O-:10002])/[C:10009]([H:10023])([H:10024])[C:10010]([H:10025])([H:10026])[C:10011](=[O:10012])[C:10013]([H:10027])([H:10028])[H:10029].[H:22]/[C:4](=[C:3](\[N:8]([H:21])[C:7]([H:19])([H:20])[C:6]([H:16])([H:17])[H:18])/[O-:2])/[C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[C:11](=[O:12])[C:13]([H:27])([H:28])[H:29].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10004\tsigma\t10022\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN/C(=C/CCC(=O)C)/[O-].CCN/[C:11](=[CH:10]/CCC(=O)C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])NCC.CCN/C(=C/CCC(=O)C)/[O-].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21]/[C:20](=C(\NCC)/[O-])/CCC(=O)C.CCN/[C:11](=[CH:10]/CCC(=O)C)/[O-:12].[OH3+]>>[H-:21].CCN[C:11](=[O:12])[CH:10](CCC(=O)C)/[C:20](=C(\NCC)/[O-])/CCC(=O)C.[OH3+] 10,11=10,20;12=11;20,21=21
661

---

[H:10022]/[C:10004](=[C:10003](\[N:10008]([H:10021])[C:10007]([H:10019])([H:10020])[C:10006]([H:10016])([H:10017])[H:10018])/[O-:10002])/[C:10009]([H:10023])([H:10024])[C:10010]([H:10025])([H:10026])[C:10011](=[O:10012])[C:10013]([H:10027])([H:10028])[H:10029].[H:22]/[C:4](=[C:3](\[N:8]([H:21])[C:7]([H:19])([H:20])[C:6]([H:16])([H:17])[H:18])/[O-:2])/[C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[C:11](=[O:12])[C:13]([H:27])([H:28])[H:29].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10003\tsigma\t10008\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN/C(=C/CCC(=O)C)/[O-].CCN/[C:11](=[CH:10]/CCC(=O)C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])NCC.CCN/C(=C/CCC(=O)C)/[O-].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-N CC[NH:21]/[C:20](=C/CCC(=O)C)/[O-].CCN/[C:11](=[CH:10]/CCC(=O)C)/[O-:12].[OH3+]>>CC[NH-:21].CCN[C:11](=[O:12])[CH:10](CCC(=O)C)/[C:20](=C\CCC(=O)C)/[O-].[OH3+] 10,11=10,20;12=11;20,21=21
661

---

[H:22]/[C:4](=[C:3](\[N:8]([H:21])[C:7]([H:19])([H:20])[C:6]([H:16])([H:17])[H:18])/[O-:2])/[C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[C:11](=[O:12])[C:13]([H:27])([H:28])[H:29].[H:10001][O+:10005]([H:10014])[H:10015].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsigma\t10001\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN/[C:11](=[CH:10]/CCC(=O)C)/[O-:12].[OH3+]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])NCC.[OH3+].[OH2:21] 10,11=10,20;12=11;20,21=21
σ_O-H > σ^*_H-O [H:11][OH2+:10].[H:20][OH2+:21].CCN/C(=C/CCC(=O)C)/[O-]>>[H+:11].[H:20][OH2+:10].CCN/C(=C/CCC(=O)C)/[O-].[OH2:21] 10,11=10,20;20,21=21
662

---

[H:27][C:4](=[C:3]([H:29])[C:1](=[O:2])[N:13]([H:30])[H:31])[H:28].[H:17][C:7](=[C:8]([C:5]([H:14])([H:15])[H:16])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '13\tsigma\t1\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][C:22](=[O:23])N>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[C:22](N)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_N-C C[C:11](=[CH2:10])[N:12]1CCCC1.C=C[C:21](=O)[NH2:20]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][NH2:20].C=C[C-:21]=O 10,11=10,20;12=11;20,21=21
663

---

[H:27][C:4](=[C:3]([H:29])[C:1](=[O:2])[N:13]([H:30])[H:31])[H:28].[H:17][C:7](=[C:8]([C:5]([H:14])([H:15])[H:16])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '14\tsigma\t5\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][C:22](=[O:23])N>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[C:22](N)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C [H:20][CH2:21][C:11](=[CH2:10])[N:12]1CCCC1.C=CC(=O)N>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)[CH2-:21].C=CC(=O)N 10,11=10,20;12=11;20,21=21
663

---

[H:22]/[C:7](=[C:8](/[N:9]([H:23])[H:24])\[O-:10])/[C:5]([H:20])([H:21])[C:2]([H:18])([H:19])[C:3]([C:1]([H:15])([H:16])[H:17])([N+:4]1([C:14]([C:13]([C:12]([C:11]1([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[H:25])[O:6][H:34]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '22\tsigma\t7\t2; 5\tsigma\t2\t2')
n_O > σ^*_C-N C[C:20](CC/C=C(\N)/[O-])([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C(\N)/[O-].C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=C(/N)\[O-])/[CH2:22][CH2:23]C(C)([NH+]1CCCC1)[OH:10]>>[H:20][OH+:10]C(C)([CH2-:23])[NH+]1CCCC1.[CH2:22]=[C:21]=C(N)[O-] 10=20;20,21=21,22;22,23=23
666

---

[H:22]/[C:7](=[C:8](/[N:9]([H:23])[H:24])\[O-:10])/[C:5]([H:20])([H:21])[C:2]([H:18])([H:19])[C:3]([C:1]([H:15])([H:16])[H:17])([N+:4]1([C:14]([C:13]([C:12]([C:11]1([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[H:25])[O:6][H:34]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '22\tsigma\t7\t2; 5\tsigma\t20\t2')
n_O > σ^*_C-N C[C:20](CC/C=C(\N)/[O-])([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C(\N)/[O-].C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22](CC(C)([NH+]1CCCC1)[OH:10])/[C:21](=C(\N)/[O-])/[H:20]>>[H-:23].[H:20][OH+:10]C(C)(C[CH:22]=[C:21]=C(N)[O-])[NH+]1CCCC1 10=20;20,21=21,22;22,23=23
666

---

[H:22]/[C:7](=[C:8](/[N:9]([H:23])[H:24])\[O-:10])/[C:5]([H:20])([H:21])[C:2]([H:18])([H:19])[C:3]([C:1]([H:15])([H:16])[H:17])([N+:4]1([C:14]([C:13]([C:12]([C:11]1([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[H:25])[O:6][H:34]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '30\tsigma\t13\t2; 12\tsigma\t28\t2')
n_O > σ^*_C-N C[C:20](CC/C=C(\N)/[O-])([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C(\N)/[O-].C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1C[NH+](C[CH:21]1[H:20])C(C)(CC/C=C(\N)/[O-])[OH:10]>>[H-:23].[H:20][OH+:10]C(C)(CC/C=C(\N)/[O-])[NH+]1C[CH:21]=[CH:22]C1 10=20;20,21=21,22;22,23=23
666

---

[H:22]/[C:7](=[C:8](/[N:9]([H:23])[H:24])\[O-:10])/[C:5]([H:20])([H:21])[C:2]([H:18])([H:19])[C:3]([C:1]([H:15])([H:16])[H:17])([N+:4]1([C:14]([C:13]([C:12]([C:11]1([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[H:25])[O:6][H:34]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('10\tsigma\t8\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N C[C:20](CC/C=C(\N)/[O-])([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C(\N)/[O-].C1CC[NH:21]C1 10=20;20,21=21
σ_O-C > σ^*_C-N C[C:20](CC/C=[C:11](\N)/[O-:10])([NH+:21]1CCCC1)O>>C[C:20](CC/C=[C+:11]\N)(O)[O-:10].C1CC[NH:21]C1 10,11=10,20;20,21=21
666

---

[H:22]/[C:7](=[C:8](/[N:9]([H:23])[H:24])\[O-:10])/[C:5]([H:20])([H:21])[C:2]([H:18])([H:19])[C:3]([C:1]([H:15])([H:16])[H:17])([N+:4]1([C:14]([C:13]([C:12]([C:11]1([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[H:25])[O:6][H:34]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('23\tsigma\t9\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N C[C:20](CC/C=C(\N)/[O-])([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C(\N)/[O-].C1CC[NH:21]C1 10=20;20,21=21
σ_H-N > σ^*_C-N [H:10][NH:11]/C(=C\CC[C:20](C)([NH+:21]1CCCC1)O)/[O-]>>[H:10][C:20](C)(CC/C=C(\[NH+:11])/[O-])O.C1CC[NH:21]C1 10,11=10,20;20,21=21
666

---

[H:21]/[C:4](=[C:3](/[N:11]([H:22])[H:23])\[O-:2])/[C:10]([H:19])([H:20])[C:9]([H:17])([H:18])[C:7](=[O:8])[C:6]([H:14])([H:15])[H:16].[H:1][O+:5]([H:12])[H:13]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\N)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])N.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[C:10](=O)[CH2:11]C/C=C(\N)/[O-]>>[H:20][C:10](=O)C.[CH2+:11]C/C=C(\N)/[O-].[OH2:21] 10,11=10,20;20,21=21
669

---

[H:21]/[C:4](=[C:3](/[N:11]([H:22])[H:23])\[O-:2])/[C:10]([H:19])([H:20])[C:9]([H:17])([H:18])[C:7](=[O:8])[C:6]([H:14])([H:15])[H:16].[H:1][O+:5]([H:12])[H:13]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tpi\t7\t2; 9\tsigma\t17\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\N)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])N.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH:12](C/C=C(\N)/[O-])[C:11](=[O:10])C.[H:20][OH2+:21]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C/C=C(\N)/[O-])C.[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
669

---

[H:26][C:4](=[C:3]([H:28])[C:1]#[N:2])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '26\tsigma\t4\t2; 3\tsigma\t1\t2')
n_N > π_C=C > π^*_C=C > π^*_C#N C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][C:22]#[N:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[C:22]=[N-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[CH:22][C:23]#N.C[C:11](=[CH2:10])[N:12]1CCCC1>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.[CH:21]#[CH:22].[C-:23]#N 10,11=10,20;12=11;20,21=21,22;22,23=23
672

---

[H:26][C:4](=[C:3]([H:28])[C:1]#[N:2])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t20\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C#N C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][C:22]#[N:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[C:22]=[N-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π^*_C=C > π^*_C#N [H:11][CH:10]1CCN(C1)C(=C)C.[CH2:20]=[CH:21][C:22]#[N:23]>>[H+:11].CC(=C)N1CC[CH:10](C1)[CH2:20][CH:21]=[C:22]=[N-:23] 10,11=10,20;20,21=21,22;22,23=23
672

---

[H:26][C:4](=[C:3]([H:28])[C:1]#[N:2])[H:27].[H:10016][C:10007](=[C:10008]([C:10005]([H:10013])([H:10014])[H:10015])[N:10009]1[C:10012]([C:10011]([C:10010]([C:10006]1([H:10018])[H:10019])([H:10020])[H:10021])([H:10022])[H:10023])([H:10024])[H:10025])[H:10017].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10007\tpi\t10008\t2')
n_N > π_C=C > π^*_C=C > π^*_C#N CC(=C)N1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][C:22]#[N:23]>>CC(=C)N1CCCC1.C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[C:22]=[N-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > π^*_C=C C[C:21](=[CH2:20])N1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.C=CC#N>>C[C-:21]([CH2:20][CH2:10][C:11](=[N+:12]1CCCC1)C)N2CCCC2.C=CC#N 10,11=10,20;12=11;20,21=21
673

---

[H:21][C:7](=[C:8]=[N-:9])[C:5]([H:19])([H:20])[C:2]([H:17])([H:18])[C:3]([C:1]([H:14])([H:15])[H:16])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:22])[O:6][H:31]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '4\tsigma\t22\t2')
n_O > σ^*_C-N C[C:20](CCC=C=[N-])([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CCC=C=[N-].C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_N-H [H:21][N+:20]1(CCCC1)C(C)(CCC=C=[N-])[OH:10]>>[H-:21].CC1([N+:20]2([OH+:10]1)CCCC2)CCC=C=[N-] 10=20;20,21=21
675

---

[H:21][C:7](=[C:8]=[N-:9])[C:5]([H:19])([H:20])[C:2]([H:17])([H:18])[C:3]([C:1]([H:14])([H:15])[H:16])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:22])[O:6][H:31]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '22\tsigma\t4\t2; 10\tsigma\t11\t2')
n_O > σ^*_C-N C[C:20](CCC=C=[N-])([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CCC=C=[N-].C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-C [H:20][N+:21]1(CC[CH2:23][CH2:22]1)C(C)(CCC=C=[N-])[OH:10]>>[H:20][OH+:10]C(C)(CCC=C=[N-])[N+:21](=[CH2:22])CC[CH2-:23] 10=20;20,21=21,22;22,23=23
675

---

[H:21][C:7](=[C:8]=[N-:9])[C:5]([H:19])([H:20])[C:2]([H:17])([H:18])[C:3]([C:1]([H:14])([H:15])[H:16])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:22])[O:6][H:31]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '27\tsigma\t12\t2; 11\tsigma\t10\t2')
n_O > σ^*_C-N C[C:20](CCC=C=[N-])([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CCC=C=[N-].C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][NH+](C1)C(C)(CCC=C=[N-])[OH:10]>>[H:20][OH+:10]C(C)(CCC=C=[N-])[NH+]([CH2-:23])C[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
675

---

[H:21][C:7](=[C:8]=[N-:9])[C:5]([H:19])([H:20])[C:2]([H:17])([H:18])[C:3]([C:1]([H:14])([H:15])[H:16])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:22])[O:6][H:31]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '14\tsigma\t1\t2')
n_O > σ^*_C-N C[C:20](CCC=C=[N-])([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CCC=C=[N-].C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(CCC=C=[N-])([NH+]1CCCC1)[OH:10]>>[H:20][OH+:10]C([CH2-:21])(CCC=C=[N-])[NH+]1CCCC1 10=20;20,21=21
675

---

[H:10021][C:10007](=[C:10008]=[N-:10009])[C:10005]([H:10019])([H:10020])[C:10002]([H:10017])([H:10018])[C:10003]([C:10001]([H:10014])([H:10015])[H:10016])([N+:10004]1([C:10013]([C:10012]([C:10011]([C:10010]1([H:10023])[H:10024])([H:10025])[H:10026])([H:10027])[H:10028])([H:10029])[H:10030])[H:10022])[O:10006][H:10031].[H:21][C:7](=[C:8]=[N-:9])[C:5]([H:19])([H:20])[C:2]([H:17])([H:18])[C:3]([C:1]([H:14])([H:15])[H:16])([N+:4]1([C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:22])[O:6][H:31]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('10004\tsigma\t10003\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CC(CCC=C=[N-])([NH+]1CCCC1)O.C[C:20](CCC=C=[N-])([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CCC=C=[N-].CC(CCC=C=[N-])([NH+]1CCCC1)O.C1CC[NH:21]C1 10=20;20,21=21
σ_N-C > σ^*_C-N C[C:11](CCC=C=[N-])([NH+:10]1CCCC1)O.C[C:20](CCC=C=[N-])([NH+:21]1CCCC1)O>>C[C+:11](CCC=C=[N-])O.C[C:20](CCC=C=[N-])([NH+:10]1CCCC1)O.C1CC[NH:21]C1 10,11=10,20;20,21=21
677

---

[H:20][C:9](=[C:10]=[N-:2])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C:4](=[O:6])[C:3]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]
('2\tsp2\tNone\t2', '1\tsigma\t5\t2') ('2\tsp2\tNone\t2', '18\tsigma\t8\t2; 7\tsigma\t16\t2')
n_N > σ^*_H-O [H:20][OH2+:21].CC(=O)CCC=C=[N-:10]>>[H:20][N:10]=C=CCCC(=O)C.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH:21](C=C=[N-:10])[CH:22]([H:23])C(=O)C.[OH3+]>>[H-:23].[H:20][N:10]=C=C[CH:21]=[CH:22]C(=O)C.[OH3+] 10=20;20,21=21,22;22,23=23
678

---

[H:20][C:9](=[C:10]=[N-:2])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C:4](=[O:6])[C:3]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]
('2\tsp2\tNone\t2', '1\tsigma\t5\t2') ('4\tsigma\t3\t2', '1\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][OH2+:21].CC(=O)CCC=C=[N-:10]>>[H:20][N:10]=C=CCCC(=O)C.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:11][C:10](=O)CCC=C=[N-]>>[H:20][C:10](=O)CCC=C=[N-].[CH3+:11].[OH2:21] 10,11=10,20;20,21=21
678

---

[H:20][C:9](=[C:10]=[N-:2])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C:4](=[O:6])[C:3]([H:13])([H:14])[H:15].[H:10001][O+:10005]([H:10011])[H:10012].[H:1][O+:5]([H:11])[H:12]
('2\tsp2\tNone\t2', '1\tsigma\t5\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][OH2+:21].CC(=O)CCC=C=[N-:10].[OH3+]>>[H:20][N:10]=C=CCCC(=O)C.[OH3+].[OH2:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH2+:11].[H:20][OH2+:21].CC(=O)CCC=C=[N-]>>[H:10][H:20].CC(=O)CCC=C=[N-].[OH2:21].[OH2+2:11] 10,11=10,20;20,21=21
680

---

[H:32][C:4](=[C:3]([H:31])/[C:1](=[N:2]/[C:13]([H:27])([H:28])[H:29])/[H:30])[H:33].[H:17][C:7](=[C:8]([C:5]([H:14])([H:15])[H:16])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tsigma\t31\t2')
n_N > π_C=C > π^*_C=C > π^*_C=N C[C:11](=[CH2:10])[N:12]1CCCC1.C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][N-:23]C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_C-H [H:21][C:20](=C)/C=N/C.C[C:11](=[CH2:10])[N:12]1CCCC1>>[H-:21].C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](=C)/C=N/C 10,11=10,20;12=11;20,21=21
681

---

[H:32][C:4](=[C:3]([H:31])/[C:1](=[N:2]/[C:13]([H:27])([H:28])[H:29])/[H:30])[H:33].[H:17][C:7](=[C:8]([C:5]([H:14])([H:15])[H:16])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t32\t2')
n_N > π_C=C > π^*_C=C > π^*_C=N C[C:11](=[CH2:10])[N:12]1CCCC1.C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][N-:23]C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_C-H [H:21][CH:20]=C/C=N/C.C[C:11](=[CH2:10])[N:12]1CCCC1>>[H-:21].C[C:11](=[N+:12]1CCCC1)[CH2:10][CH:20]=C/C=N/C 10,11=10,20;12=11;20,21=21
681

---

[H:32][C:4](=[C:3]([H:31])/[C:1](=[N:2]/[C:13]([H:27])([H:28])[H:29])/[H:30])[H:33].[H:17][C:7](=[C:8]([C:5]([H:14])([H:15])[H:16])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsigma\t12\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=N C[C:11](=[CH2:10])[N:12]1CCCC1.C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][N-:23]C 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_N-C > π_C=C > π^*_C=C > π^*_C=N C[C:11](=[CH2:10])[N:12]1[CH2:13]CCC1.C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>C[C:11](=[N:12]CCC[CH2+:13])[CH2:10][CH2:20][CH:21]=[CH:22][N-:23]C 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
681

---

[H:32][C:4](=[C:3]([H:31])/[C:1](=[N:2]/[C:13]([H:27])([H:28])[H:29])/[H:30])[H:33].[H:10017][C:10007](=[C:10008]([C:10005]([H:10014])([H:10015])[H:10016])[N:10009]1[C:10012]([C:10011]([C:10010]([C:10006]1([H:10019])[H:10020])([H:10021])[H:10022])([H:10023])[H:10024])([H:10025])[H:10026])[H:10018].[H:17][C:7](=[C:8]([C:5]([H:14])([H:15])[H:16])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10007\tpi\t10008\t2')
n_N > π_C=C > π^*_C=C > π^*_C=N CC(=C)N1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>CC(=C)N1CCCC1.C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][N-:23]C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > π^*_C=C C[C:21](=[CH2:20])N1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.C/N=C/C=C>>C[C-:21]([CH2:20][CH2:10][C:11](=[N+:12]1CCCC1)C)N2CCCC2.C/N=C/C=C 10,11=10,20;12=11;20,21=21
682

---

[H:22]/[C:7](=[C:8](/[H:23])\[N-:9][C:10]([H:24])([H:25])[H:26])/[C:5]([H:20])([H:21])[C:2]([H:18])([H:19])[C:3]([C:1]([H:15])([H:16])[H:17])([N+:4]1([C:14]([C:13]([C:12]([C:11]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27])[O:6][H:36]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_C-N C[C:20](CC/C=C/[N-]C)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C/[N-]C.C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_N-C C[C:21](CC/C=C/[N-]C)([NH+:20]1CCCC1)[OH:10]>>C[C-:21](CC/C=C/[N-]C)[OH+:10][NH+:20]1CCCC1 10=20;20,21=21
684

---

[H:22]/[C:7](=[C:8](/[H:23])\[N-:9][C:10]([H:24])([H:25])[H:26])/[C:5]([H:20])([H:21])[C:2]([H:18])([H:19])[C:3]([C:1]([H:15])([H:16])[H:17])([N+:4]1([C:14]([C:13]([C:12]([C:11]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27])[O:6][H:36]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('8\tpi\t7\t2; 5\tsigma\t2\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N C[C:20](CC/C=C/[N-]C)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C/[N-]C.C1CC[NH:21]C1 10=20;20,21=21
σ_C-C > π_C=C > σ^*_C-N C[C:20]([CH2:13][CH2:12]/[CH:11]=[CH:10]/[N-]C)([NH+:21]1CCCC1)O>>C[C:20]([CH2+:13])([CH:10]([CH:11]=[CH2:12])[N-]C)O.C1CC[NH:21]C1 10,11=10,20;12,13=11,12;20,21=21
684

---

[H:22]/[C:7](=[C:8](/[H:23])\[N-:9][C:10]([H:24])([H:25])[H:26])/[C:5]([H:20])([H:21])[C:2]([H:18])([H:19])[C:3]([C:1]([H:15])([H:16])[H:17])([N+:4]1([C:14]([C:13]([C:12]([C:11]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27])[O:6][H:36]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('12\tsigma\t11\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N C[C:20](CC/C=C/[N-]C)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C/[N-]C.C1CC[NH:21]C1 10=20;20,21=21
σ_C-C > σ^*_C-N C[C:20](CC/C=C/[N-]C)([NH+:21]1CC[CH2:10][CH2:11]1)O>>C[C:20]([CH2:10]CC[NH:21][CH2+:11])(CC/C=C/[N-]C)O 10,11=10,20;20,21=21
684

---

[H:10022]/[C:10007](=[C:10008](/[H:10023])\[N-:10009][C:10010]([H:10024])([H:10025])[H:10026])/[C:10005]([H:10020])([H:10021])[C:10002]([H:10018])([H:10019])[C:10003]([C:10001]([H:10015])([H:10016])[H:10017])([N+:10004]1([C:10014]([C:10013]([C:10012]([C:10011]1([H:10028])[H:10029])([H:10030])[H:10031])([H:10032])[H:10033])([H:10034])[H:10035])[H:10027])[O:10006][H:10036].[H:22]/[C:7](=[C:8](/[H:23])\[N-:9][C:10]([H:24])([H:25])[H:26])/[C:5]([H:20])([H:21])[C:2]([H:18])([H:19])[C:3]([C:1]([H:15])([H:16])[H:17])([N+:4]1([C:14]([C:13]([C:12]([C:11]1([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[H:27])[O:6][H:36]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('10003\tsigma\t10002\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CC(CC/C=C/[N-]C)([NH+]1CCCC1)O.C[C:20](CC/C=C/[N-]C)([NH+:21]1CCCC1)[OH:10]>>C[C:20](=[OH+:10])CC/C=C/[N-]C.CC(CC/C=C/[N-]C)([NH+]1CCCC1)O.C1CC[NH:21]C1 10=20;20,21=21
σ_C-C > σ^*_C-N C[C:10]([CH2:11]C/C=C/[N-]C)([NH+]1CCCC1)O.C[C:20](CC/C=C/[N-]C)([NH+:21]1CCCC1)O>>C[C:20](CC/C=C/[N-]C)([C:10](C)([NH+]1CCCC1)O)O.C[N-]/C=C/C[CH2+:11].C1CC[NH:21]C1 10,11=10,20;20,21=21
686

---

[H:21]/[C:4](=[C:3](/[H:22])\[N-:2][C:11]([H:23])([H:24])[H:25])/[C:10]([H:19])([H:20])[C:9]([H:17])([H:18])[C:7](=[O:8])[C:6]([H:14])([H:15])[H:16].[H:1][O+:5]([H:12])[H:13]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_N > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[CH:11]/[N-:12]C>>[H:20][CH:10](CCC(=O)C)[CH:11]=[N:12]C.[OH2:21] 10,11=10,20;12=11;20,21=21
n_N > π_C=C > σ^*_C-C [CH3:21][C:20](=O)CC/[CH:10]=[CH:11]/[N-:12]C.[OH3+]>>[CH3-:21].C[N:12]=[CH:11][CH:10]1CC[C:20]1=O.[OH3+] 10,11=10,20;12=11;20,21=21
687

---

[H:21]/[C:4](=[C:3](/[H:22])\[N-:2][C:11]([H:23])([H:24])[H:25])/[C:10]([H:19])([H:20])[C:9]([H:17])([H:18])[C:7](=[O:8])[C:6]([H:14])([H:15])[H:16].[H:1][O+:5]([H:12])[H:13]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '9\tsigma\t7\t2')
n_N > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[CH:11]/[N-:12]C>>[H:20][CH:10](CCC(=O)C)[CH:11]=[N:12]C.[OH2:21] 10,11=10,20;12=11;20,21=21
n_N > π_C=C > σ^*_C-C C[C:21](=O)[CH2:20]C/[CH:10]=[CH:11]/[N-:12]C.[OH3+]>>C[C-:21]=O.C[N:12]=[CH:11][CH:10]1C[CH2:20]1.[OH3+] 10,11=10,20;12=11;20,21=21
687

---

[H:21]/[C:4](=[C:3](/[H:22])\[N-:2][C:11]([H:23])([H:24])[H:25])/[C:10]([H:19])([H:20])[C:9]([H:17])([H:18])[C:7](=[O:8])[C:6]([H:14])([H:15])[H:16].[H:1][O+:5]([H:12])[H:13]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('11\tsigma\t2\t2', '1\tsigma\t5\t2')
n_N > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[CH:11]/[N-:12]C>>[H:20][CH:10](CCC(=O)C)[CH:11]=[N:12]C.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-N > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/C=C/[N-:11][CH3:10]>>[H:20][CH3:10].CC(=O)CC/C=C/[N:11].[OH2:21] 10,11=10,20;20,21=21
687

---

[H:10021]/[C:10004](=[C:10003](/[H:10022])\[N-:10002][C:10011]([H:10023])([H:10024])[H:10025])/[C:10010]([H:10019])([H:10020])[C:10009]([H:10017])([H:10018])[C:10007](=[O:10008])[C:10006]([H:10014])([H:10015])[H:10016].[H:21]/[C:4](=[C:3](/[H:22])\[N-:2][C:11]([H:23])([H:24])[H:25])/[C:10]([H:19])([H:20])[C:9]([H:17])([H:18])[C:7](=[O:8])[C:6]([H:14])([H:15])[H:16].[H:1][O+:5]([H:12])[H:13]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10003\tsigma\t10002\t2')
n_N > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/C=C/[N-]C.CC(=O)CC/[CH:10]=[CH:11]/[N-:12]C>>[H:20][CH:10](CCC(=O)C)[CH:11]=[N:12]C.CC(=O)CC/C=C/[N-]C.[OH2:21] 10,11=10,20;12=11;20,21=21
n_N > π_C=C > σ^*_C-N CC(=O)CC/C=[CH:20]/[N-:21]C.CC(=O)CC/[CH:10]=[CH:11]/[N-:12]C.[OH3+]>>CC(=O)CC/C=[CH:20]/[CH:10](CCC(=O)C)[CH:11]=[N:12]C.C[N-2:21].[OH3+] 10,11=10,20;12=11;20,21=21
688

---

[H:15][C:4](=[C:3]([H:17])[C:1](=[O:2])[H:18])[H:16].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14].[Na+:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '17\tsigma\t3\t2; 4\tsigma\t15\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].[CH2:20]=[CH:21][CH:22]=[O:23].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:23][CH:22]=[C:21]([H:20])C=O.C[C:11](=[CH2:10])[O-:12].[Na+]>>[H-:23].[H:20][CH2:10][C:11](=[O:12])C.[CH:22]#[C:21]C=O.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
690

---

[H:15][C:4](=[C:3]([H:17])[C:1](=[O:2])[H:18])[H:16].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14].[Na+:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tsigma\t17\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].[CH2:20]=[CH:21][CH:22]=[O:23].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-H [H:21][C:20](=C)C=O.C[C:11](=[CH2:10])[O-:12].[Na+]>>[H-:21].C[C:11](=[O:12])[CH2:10][C:20](=C)C=O.[Na+] 10,11=10,20;12=11;20,21=21
690

---

[H:15][C:4](=[C:3]([H:17])[C:1](=[O:2])[H:18])[H:16].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14].[Na+:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t10\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].[CH2:20]=[CH:21][CH:22]=[O:23].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π^*_C=C > π^*_C=O [H:11][CH2:10]C(=C)[O-].[CH2:20]=[CH:21][CH:22]=[O:23].[Na+]>>[H+:11].C=C([CH2:10][CH2:20][CH:21]=[CH:22][O-:23])[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
690

---

[H:15][C:4](=[C:3]([H:17])[C:1](=[O:2])[H:18])[H:16].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14].[Na+:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t9\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].[CH2:20]=[CH:21][CH:22]=[O:23].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-O > π^*_C=C > π^*_C=O C[C:10](=C)[O-:11].[CH2:20]=[CH:21][CH:22]=[O:23].[Na+]>>C[C:10](=C)[CH2:20][CH:21]=[CH:22][O-:23].[O:11].[Na+] 10,11=10,20;20,21=21,22;22,23=23
690

---

[H:15][C:4](=[C:3]([H:17])[C:1](=[O:2])[H:18])[H:16].[H:10013][C:10007](=[C:10008]([C:10005]([H:10010])([H:10011])[H:10012])[O-:10009])[H:10014].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14].[Na+:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tpi\t10007\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC(=C)[O-].C[C:11](=[CH2:10])[O-:12].[CH2:20]=[CH:21][CH:22]=[O:23].[Na+]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=C C[C:20](=[CH2:21])[O-].C[C:11](=[CH2:10])[O-:12].C=CC=O.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C)([CH2-:21])[O-].C=CC=O.[Na+] 10,11=10,20;12=11;20,21=21
691

---

[H:15][C:4](=[C:3]([H:17])[C:1](=[O:2])[H:18])[H:16].[H:10013][C:10007](=[C:10008]([C:10005]([H:10010])([H:10011])[H:10012])[O-:10009])[H:10014].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14].[Na+:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10013\tsigma\t10007\t2; 10008\tsigma\t10005\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC(=C)[O-].C[C:11](=[CH2:10])[O-:12].[CH2:20]=[CH:21][CH:22]=[O:23].[Na+]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[C:22]([CH3:23])[O-].C[C:11](=[CH2:10])[O-:12].C=CC=O.[Na+]>>[H:20][CH2:10][C:11](=[O:12])C.[CH3-:23].C=CC=O.[CH:21]#[C:22][O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
691

---

[H:15][C:4](=[C:3]([H:17])[C:1](=[O:2])[H:18])[H:16].[H:10013][C:10007](=[C:10008]([C:10005]([H:10010])([H:10011])[H:10012])[O-:10009])[H:10014].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14].[Na+:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10010\tsigma\t10005\t2; 10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC(=C)[O-].C[C:11](=[CH2:10])[O-:12].[CH2:20]=[CH:21][CH:22]=[O:23].[Na+]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=C)[O-:23].C[C:11](=[CH2:10])[O-:12].C=CC=O.[Na+]>>[H:20][CH2:10][C:11](=[O:12])C.C=CC=O.C=[C:22]=[CH2:21].[O-2:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
691

---

[H:10015][C:10004](=[C:10003]([H:10017])[C:10001](=[O:10002])[H:10018])[H:10016].[H:15][C:4](=[C:3]([H:17])[C:1](=[O:2])[H:18])[H:16].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14].[Na+:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10004\tpi\t10003\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].C=CC=O.[CH2:20]=[CH:21][CH:22]=[O:23].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][O-:23].C=CC=O.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
π_C=C > π^*_C=C > π^*_C=O CC(=C)[O-].[CH2:10]=[CH:11]C=O.[CH2:20]=[CH:21][CH:22]=[O:23].[Na+]>>CC(=C)[O-].[CH2:20]([CH2:10][CH+:11]C=O)[CH:21]=[CH:22][O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
692

---

[H:10015][C:10004](=[C:10003]([H:10017])[C:10001](=[O:10002])[H:10018])[H:10016].[H:15][C:4](=[C:3]([H:17])[C:1](=[O:2])[H:18])[H:16].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14].[Na+:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10017\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].C=CC=O.[CH2:20]=[CH:21][CH:22]=[O:23].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][O-:23].C=CC=O.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π_O=C > π^*_C=C > π^*_C=O [H:13][C:12](=C)[CH:11]=[O:10].CC(=C)[O-].[CH2:20]=[CH:21][CH:22]=[O:23].[Na+]>>[H+:13].CC(=C)[O-].C=[C:12]=[CH:11][O:10][CH2:20][CH:21]=[CH:22][O-:23].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
692

---

[H:20]/[C:4](=[C:3](/[H:21])\[O-:2])/[C:10]([H:18])([H:19])[C:9]([H:16])([H:17])[C:7](=[O:8])[C:6]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t13\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[CH:11]/[O-:12]>>[H:20][CH:10](CCC(=O)C)[CH:11]=[O:12].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20]C(=O)CC/[CH:10]=[CH:11]/[O-:12].[OH3+]>>[H-:21].C1CC(=O)[CH2:20][CH:10]1[CH:11]=[O:12].[OH3+] 10,11=10,20;12=11;20,21=21
693

---

[H:20]/[C:4](=[C:3](/[H:21])\[O-:2])/[C:10]([H:18])([H:19])[C:9]([H:16])([H:17])[C:7](=[O:8])[C:6]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '13\tsigma\t6\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[CH:11]/[O-:12]>>[H:20][CH:10](CCC(=O)C)[CH:11]=[O:12].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH2:21]C(=O)CC/[CH:10]=[CH:11]/[O-:12].[OH3+]>>[H:20][CH:10](CCC(=O)[CH2-:21])[CH:11]=[O:12].[OH3+] 10,11=10,20;12=11;20,21=21
693

---

[H:20]/[C:4](=[C:3](/[H:21])\[O-:2])/[C:10]([H:18])([H:19])[C:9]([H:16])([H:17])[C:7](=[O:8])[C:6]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tsigma\t7\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[CH:11]/[O-:12]>>[H:20][CH:10](CCC(=O)C)[CH:11]=[O:12].[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:10][C:11](=O)CC/C=C/[O-]>>[H:20][CH3:10].C(C[C+:11]=O)/C=C/[O-].[OH2:21] 10,11=10,20;20,21=21
693

---

[H:15][C:4](=[C:3]([H:14])[C:1](=[O:2])[C:5]([H:11])([H:12])[H:13])[H:16].[H:20][C:7](=[C:8]([C:6]([H:17])([H:18])[H:19])[O-:9])[H:21].[Na+:10]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].C[C:22](=[O:23])[CH:21]=[CH2:20].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22](C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=C C[C:11](=[CH2:10])[O-:12].CC(=O)[CH:21]=[CH2:20].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH-:21]C(=O)C.[Na+] 10,11=10,20;12=11;20,21=21
696

---

[H:15][C:4](=[C:3]([H:14])[C:1](=[O:2])[C:5]([H:11])([H:12])[H:13])[H:16].[H:20][C:7](=[C:8]([C:6]([H:17])([H:18])[H:19])[O-:9])[H:21].[Na+:10]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '17\tsigma\t6\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].C[C:22](=[O:23])[CH:21]=[CH2:20].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22](C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C [H:20][CH2:21][C:11](=[CH2:10])[O-:12].CC(=O)C=C.[Na+]>>[H:20][CH2:10][C:11](=[O:12])[CH2-:21].CC(=O)C=C.[Na+] 10,11=10,20;12=11;20,21=21
696

---

[H:15][C:4](=[C:3]([H:14])[C:1](=[O:2])[C:5]([H:11])([H:12])[H:13])[H:16].[H:20][C:7](=[C:8]([C:6]([H:17])([H:18])[H:19])[O-:9])[H:21].[Na+:10]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].C[C:22](=[O:23])[CH:21]=[CH2:20].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22](C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_H-C > π^*_C=C > π^*_C=O [H:10][CH2:11]C(=C)[O-].C[C:22](=[O:23])[CH:21]=[CH2:20].[Na+]>>[H:10][CH2:20][CH:21]=[C:22](C)[O-:23].C=C([CH2+:11])[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
696

---

[H:10015][C:10004](=[C:10003]([H:10014])[C:10001](=[O:10002])[C:10005]([H:10011])([H:10012])[H:10013])[H:10016].[H:15][C:4](=[C:3]([H:14])[C:1](=[O:2])[C:5]([H:11])([H:12])[H:13])[H:16].[H:20][C:7](=[C:8]([C:6]([H:17])([H:18])[H:19])[O-:9])[H:21].[Na+:10]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tpi\t10004\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].CC(=O)C=C.C[C:22](=[O:23])[CH:21]=[CH2:20].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22](C)[O-:23].CC(=O)C=C.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
π_C=C > π_O=C > π^*_C=C > π^*_C=O CC(=C)[O-].C[C:11](=[O:10])[CH:12]=[CH2:13].C[C:22](=[O:23])[CH:21]=[CH2:20].[Na+]>>CC(=C)[O-].C[C:11](=[CH:12][CH2+:13])[O:10][CH2:20][CH:21]=[C:22](C)[O-:23].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
698

---

[H:21]/[C:4](=[C:3](/[C:11]([H:22])([H:23])[H:24])\[O-:2])/[C:10]([H:19])([H:20])[C:9]([H:17])([H:18])[C:7](=[O:8])[C:6]([H:14])([H:15])[H:16].[H:1][O+:5]([H:12])[H:13]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('14\tsigma\t6\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])C.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C(=O)CC/C=C(\C)/[O-].[H:20][OH2+:21]>>[H:10][H:20].C/C(=C\CCC(=O)[CH2+:11])/[O-].[OH2:21] 10,11=10,20;20,21=21
699

---

[H:10021]/[C:10004](=[C:10003](/[C:10011]([H:10022])([H:10023])[H:10024])\[O-:10002])/[C:10010]([H:10019])([H:10020])[C:10009]([H:10017])([H:10018])[C:10007](=[O:10008])[C:10006]([H:10014])([H:10015])[H:10016].[H:21]/[C:4](=[C:3](/[C:11]([H:22])([H:23])[H:24])\[O-:2])/[C:10]([H:19])([H:20])[C:9]([H:17])([H:18])[C:7](=[O:8])[C:6]([H:14])([H:15])[H:16].[H:1][O+:5]([H:12])[H:13]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10004\tsigma\t10010\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/C=C(\C)/[O-].CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])C.CC(=O)CC/C=C(\C)/[O-].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CC(=O)C[CH2:21]/[CH:20]=C(\C)/[O-].CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12].[OH3+]>>CC(=O)C[CH2-:21].CC(=O)CC[CH:10](/[CH:20]=C(\C)/[O-])[C:11](=[O:12])C.[OH3+] 10,11=10,20;12=11;20,21=21
700

---

[H:16][C:4](=[C:5]([H:18])[C:1](=[O:2])[Cl:6])[H:17].[H:14][C:7](=[C:8]([C:3]([H:11])([H:12])[H:13])[O-:9])[H:15].[Na+:10]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tsigma\t11\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].C=C[C:20](=[O:21])Cl.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C=C)([O-:21])Cl.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20][C:11](=[CH2:10])[O-:12].C=CC(=O)Cl.[Na+]>>[H-:21].C=CC(=O)Cl.[CH2:10]1[CH2:20][C:11]1=[O:12].[Na+] 10,11=10,20;12=11;20,21=21
702

---

[H:16][C:4](=[C:5]([H:18])[C:1](=[O:2])[Cl:6])[H:17].[H:14][C:7](=[C:8]([C:3]([H:11])([H:12])[H:13])[O-:9])[H:15].[Na+:10]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '5\tsigma\t18\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].C=C[C:20](=[O:21])Cl.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C=C)([O-:21])Cl.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][C:20](=C)C(=O)Cl.C[C:11](=[CH2:10])[O-:12].[Na+]>>[H-:21].C[C:11](=[O:12])[CH2:10][C:20](=C)C(=O)Cl.[Na+] 10,11=10,20;12=11;20,21=21
702

---

[H:16][C:4](=[C:5]([H:18])[C:1](=[O:2])[Cl:6])[H:17].[H:14][C:7](=[C:8]([C:3]([H:11])([H:12])[H:13])[O-:9])[H:15].[Na+:10]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2; 5\tsigma\t18\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].C=C[C:20](=[O:21])Cl.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C=C)([O-:21])Cl.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_C-H [H:23][C:22](=C)[C:21](=[O:20])Cl.C[C:11](=[CH2:10])[O-:12].[Na+]>>[H-:23].C[C:11](=[O:12])[CH2:10][O:20][C:21](=[C:22]=C)Cl.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
702

---

[H:16][C:4](=[C:5]([H:18])[C:1](=[O:2])[Cl:6])[H:17].[H:14][C:7](=[C:8]([C:3]([H:11])([H:12])[H:13])[O-:9])[H:15].[Na+:10]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t16\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].C=C[C:20](=[O:21])Cl.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C=C)([O-:21])Cl.[Na+] 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]=C[C:20](=[O:21])Cl.CC(=C)[O-].[Na+]>>[H+:11].CC(=C)[O-].[CH:10]1=C[C:20]1([O-:21])Cl.[Na+] 10,11=10,20;20,21=21
702

---

[H:16][C:9](=[C:8]([H:15])[C@@:1]([C:7]([H:13])([H:14])[C:5](=[O:6])[C:4]([H:10])([H:11])[H:12])([O-:2])[Cl:3])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t9\t2; 8\tsigma\t1\t2')
n_O > σ^*_C-Cl CC(=O)C[C@:20](C=C)([O-:10])[Cl:21]>>CC(=O)C[C@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[CH:22][C@@:23](CC(=O)C)([O-:10])Cl>>[H:20][O:10][C@-:23](CC(=O)C)Cl.[CH:21]#[CH:22] 10=20;20,21=21,22;22,23=23
705

---

[H:16][C:9](=[C:8]([H:15])[C@@:1]([C:7]([H:13])([H:14])[C:5](=[O:6])[C:4]([H:10])([H:11])[H:12])([O-:2])[Cl:3])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tpi\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)C[C@:20](C=C)([O-:10])[Cl:21]>>CC(=O)C[C@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
π_C=O > σ^*_C-Cl C[C:10](=[O:11])C[C@:20](C=C)([O-])[Cl:21]>>C[C:10]1(C[C@@:20]1(C=C)[O-])[O+:11].[Cl-:21] 10,11=10,20;20,21=21
705

---

[H:16][C:9](=[C:8]([H:15])[C@@:1]([C:7]([H:13])([H:14])[C:5](=[O:6])[C:4]([H:10])([H:11])[H:12])([O-:2])[Cl:3])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)C[C@:20](C=C)([O-:10])[Cl:21]>>CC(=O)C[C@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH2:11]C(=O)C[C@:20](C=C)([O-])[Cl:21]>>[H:10][C@:20](CC(=O)[CH2+:11])(C=C)[O-].[Cl-:21] 10,11=10,20;20,21=21
705

---

[H:16][C:9](=[C:8]([H:15])[C@:1]([C:7]([H:13])([H:14])[C:5](=[O:6])[C:4]([H:10])([H:11])[H:12])([O-:2])[Cl:3])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t13\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)C[C@@:20](C=C)([O-:10])[Cl:21]>>CC(=O)C[C@@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH:10](C(=O)C)[C@@:20](C=C)([O-])[Cl:21]>>[H+:11].CC(=O)[CH:10]=[C@:20](C=C)[O-].[Cl-:21] 10,11=10,20;20,21=21
708

---

[H:16][C:9](=[C:8]([H:15])[C@:1]([C:7]([H:13])([H:14])[C:5](=[O:6])[C:4]([H:10])([H:11])[H:12])([O-:2])[Cl:3])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)C[C@@:20](C=C)([O-:10])[Cl:21]>>CC(=O)C[C@@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][C:10](=C)[C@:20](CC(=O)C)([O-])[Cl:21]>>[H+:11].CC(=O)C[C@:20](=[C:10]=C)[O-].[Cl-:21] 10,11=10,20;20,21=21
708

---

[H:16][C:9](=[C:8]([H:15])[C@:1]([C:7]([H:13])([H:14])[C:5](=[O:6])[C:4]([H:10])([H:11])[H:12])([O-:2])[Cl:3])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)C[C@@:20](C=C)([O-:10])[Cl:21]>>CC(=O)C[C@@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH:11](C(=O)C)[C@@:20](C=C)([O-])[Cl:21]>>[H:10][C@:20](C=C)([CH+:11]C(=O)C)[O-].[Cl-:21] 10,11=10,20;20,21=21
708

---

[H:18][C:11](=[C:10]([H:17])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:12]([H:20])([H:21])[H:22])[O-:9])[H:24].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '11\tpi\t10\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC(=O)C=C.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC(=O)C=C.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C C[C:11](=[CH2:10])[O-:12].CC(=O)OC(=O)[CH:21]=[CH2:20].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH-:21]C(=O)OC(=O)C.[Na+] 10,11=10,20;12=11;20,21=21
711

---

[H:18][C:11](=[C:10]([H:17])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:12]([H:20])([H:21])[H:22])[O-:9])[H:24].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('17\tsigma\t10\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC(=O)C=C.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC(=O)C=C.[Na+] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][C:11](=C)C(=O)O[C:20](=[O:21])C.CC(=C)[O-].[Na+]>>[H:10][C:20](C)([O-:21])OC(=O)[C+:11]=C.CC(=C)[O-].[Na+] 10,11=10,20;20,21=21
711

---

[H:18][C:11](=[C:10]([H:17])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:12]([H:20])([H:21])[H:22])[O-:9])[H:24].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('18\tsigma\t11\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC(=O)C=C.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC(=O)C=C.[Na+] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11]=CC(=O)O[C:20](=[O:21])C.CC(=C)[O-].[Na+]>>[H:10][C:20](C)([O-:21])OC(=O)C=[CH+:11].CC(=C)[O-].[Na+] 10,11=10,20;20,21=21
711

---

[H:10018][C:10011](=[C:10010]([H:10017])[C:10005](=[O:10006])[O:10004][C:10001](=[O:10002])[C:10003]([H:10014])([H:10015])[H:10016])[H:10019].[H:18][C:11](=[C:10]([H:17])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:12]([H:20])([H:21])[H:22])[O-:9])[H:24].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tpi\t10002\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].CC(=O)OC(=O)C=C.C[C:20](=[O:21])OC(=O)C=C.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC(=O)C=C.CC(=O)OC(=O)C=C.[Na+] 10,11=10,20;12=11;20,21=21
π_C=O > π^*_C=O CC(=C)[O-].C[C:10](=[O:11])OC(=O)C=C.C[C:20](=[O:21])OC(=O)C=C.[Na+]>>CC(=C)[O-].C[C:20]([C:10](C)([O+:11])OC(=O)C=C)([O-:21])OC(=O)C=C.[Na+] 10,11=10,20;20,21=21
713

---

[H:10018][C:10011](=[C:10010]([H:10017])[C:10005](=[O:10006])[O:10004][C:10001](=[O:10002])[C:10003]([H:10014])([H:10015])[H:10016])[H:10019].[H:18][C:11](=[C:10]([H:17])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:12]([H:20])([H:21])[H:22])[O-:9])[H:24].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].CC(=O)OC(=O)C=C.C[C:20](=[O:21])OC(=O)C=C.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC(=O)C=C.CC(=O)OC(=O)C=C.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π^*_C=O CC(=C)[O-].CC(=[O:10])OC(=O)C=C.C[C:20](=[O:21])OC(=O)C=C.[Na+]>>CC(=C)[O-].CC(=[O+:10][C:20](C)([O-:21])OC(=O)C=C)OC(=O)C=C.[Na+] 10=20;20,21=21
713

---

[H:18][C:11](=[C:10]([H:17])[C:1](=[O:2])[O:6][C:4](=[O:5])[C:3]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:12]([H:20])([H:21])[H:22])[O-:9])[H:24].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].CC(=O)O[C:20](=[O:21])C=C.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C=C)([O-:21])OC(=O)C.[Na+] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O [CH3:10][C:11](=C)[O-].CC(=O)O[C:20](=[O:21])C=C.[Na+]>>CC(=O)O[C:20]([CH3:10])(C=C)[O-:21].C=[C+:11][O-].[Na+] 10,11=10,20;20,21=21
714

---

[H:18][C:11](=[C:10]([H:17])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:12]([H:20])([H:21])[H:22])[O-:9])[H:24].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '11\tpi\t10\t2; 5\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC(=O)C=C.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC(=O)C=C.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C > σ^*_C-O C[C:11](=[CH2:10])[O-:12].CC(=O)[O:23][C:22](=O)[CH:21]=[CH2:20].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]=O.CC(=O)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
716

---

[H:18][C:11](=[C:10]([H:17])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:12]([H:20])([H:21])[H:22])[O-:9])[H:24].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10\tsigma\t5\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC(=O)C=C.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC(=O)C=C.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C[C:11](=[CH2:10])[O-:12].CC(=O)O[C:21](=O)[CH:20]=C.[Na+]>>C[C:11](=[O:12])[CH2:10][CH:20]=C.CC(=O)O[C-:21]=O.[Na+] 10,11=10,20;12=11;20,21=21
716

---

[H:18][C:11](=[C:10]([H:17])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:12]([H:20])([H:21])[H:22])[O-:9])[H:24].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10\tsigma\t17\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC(=O)C=C.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC(=O)C=C.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][C:20](=C)C(=O)OC(=O)C.C[C:11](=[CH2:10])[O-:12].[Na+]>>[H-:21].C[C:11](=[O:12])[CH2:10][C:20](=C)C(=O)OC(=O)C.[Na+] 10,11=10,20;12=11;20,21=21
716

---

[H:18][C:11](=[C:10]([H:17])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:12]([H:20])([H:21])[H:22])[O-:9])[H:24].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tpi\t6\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC(=O)C=C.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC(=O)C=C.[Na+] 10,11=10,20;12=11;20,21=21
π_C=O > π^*_C=O CC(=C)[O-].C[C:20](=[O:21])O[C:10](=[O:11])C=C.[Na+]>>CC(=C)[O-].C[C:20]1([C:10](O1)(C=C)[O+:11])[O-:21].[Na+] 10,11=10,20;20,21=21
716

---

[H:18][C:11](=[C:10]([H:17])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:12]([H:20])([H:21])[H:22])[O-:9])[H:24].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC(=O)C=C.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC(=O)C=C.[Na+] 10,11=10,20;12=11;20,21=21
σ_O-C > π^*_C=O C[C:11](=C)[O-:10].C[C:20](=[O:21])OC(=O)C=C.[Na+]>>C[C+:11]=C.C[C:20]([O-:21])([O-:10])OC(=O)C=C.[Na+] 10,11=10,20;20,21=21
716

---

[H:18][C:11](=[C:10]([H:17])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16])[H:19].[H:10023][C:10007](=[C:10008]([C:10012]([H:10020])([H:10021])[H:10022])[O-:10009])[H:10024].[H:23][C:7](=[C:8]([C:12]([H:20])([H:21])[H:22])[O-:9])[H:24].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10020\tsigma\t10012\t2; 10008\tpi\t10007\t2')
n_O > π_C=C > π^*_C=O CC(=C)[O-].C[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC(=O)C=C.[Na+]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC(=O)C=C.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=C [H:20][CH2:21][C:22](=[CH2:23])[O-].C[C:11](=[CH2:10])[O-:12].CC(=O)OC(=O)C=C.[Na+]>>[H:20][CH2:10][C:11](=[O:12])C.CC(=O)OC(=O)C=C.[CH2-:23][C:22](=[CH2:21])[O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
717

---

[H:18][C:11](=[C:10]([H:17])[C:1](=[O:2])[O:6][C:4](=[O:5])[C:3]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:12]([H:20])([H:21])[H:22])[O-:9])[H:24].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].CC(=O)O[C:20](=[O:21])C=C.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C=C)([O-:21])OC(=O)C.[Na+] 10,11=10,20;12=11;20,21=21
π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-].CC(=O)O[C:20](=[O:21])C=C.[Na+]>>CC(=O)O[C:20]([CH2:10][C+:11](C)[O-])(C=C)[O-:21].[Na+] 10,11=10,20;20,21=21
719

---

[H:18][C:11](=[C:10]([H:17])[C:1](=[O:2])[O:6][C:4](=[O:5])[C:3]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:12]([H:20])([H:21])[H:22])[O-:9])[H:24].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].CC(=O)O[C:20](=[O:21])C=C.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C=C)([O-:21])OC(=O)C.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π^*_C=O CC(=C)[O-:10].CC(=O)O[C:20](=[O:21])C=C.[Na+]>>CC(=C)[O:10][C:20](C=C)([O-:21])OC(=O)C.[Na+] 10=20;20,21=21
719

---

[H:10018][C:10011](=[C:10010]([H:10017])[C:10001](=[O:10002])[O:10006][C:10004](=[O:10005])[C:10003]([H:10014])([H:10015])[H:10016])[H:10019].[H:18][C:11](=[C:10]([H:17])[C:1](=[O:2])[O:6][C:4](=[O:5])[C:3]([H:14])([H:15])[H:16])[H:19].[H:23][C:7](=[C:8]([C:12]([H:20])([H:21])[H:22])[O-:9])[H:24].[Na+:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10011\tpi\t10010\t2; 10001\tpi\t10002\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].CC(=O)OC(=O)C=C.CC(=O)O[C:20](=[O:21])C=C.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C=C)([O-:21])OC(=O)C.CC(=O)OC(=O)C=C.[Na+] 10,11=10,20;12=11;20,21=21
π_C=O > π_C=C > π^*_C=O CC(=C)[O-].CC(=O)O[C:12](=[O:13])[CH:11]=[CH2:10].CC(=O)O[C:20](=[O:21])C=C.[Na+]>>CC(=C)[O-].CC(=O)O[C:12](=[CH:11][CH2:10][C:20](C=C)([O-:21])OC(=O)C)[O+:13].[Na+] 10,11=10,20;12,13=11,12;20,21=21
720

---

[H:22][C:12](=[C:11]([H:21])[C:9](=[O:10])[O:3][C@:1]([C:8]([H:18])([H:19])[H:20])([C:7]([H:16])([H:17])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])[O-:2])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t7\t2')
n_O > σ^*_C-O CC(=O)C[C@:20](C)([O-:10])[O:21]C(=O)C=C>>C[C@:20](=[O:10])CC(=O)C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)[CH2:21][C@:20](C)([O-:10])OC(=O)C=C>>CC(=O)[CH2-:21].C[C@@:20](=[O:10])OC(=O)C=C 10=20;20,21=21
721

---

[H:10][C:3](=[C:4]([H:12])[C:6](=[O:7])[O-:2])[H:11].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C=[CH:11][C:10](=O)[O-]>>[H:20][C:10](=O)[O-].C=[CH+:11].[OH2:21] 10,11=10,20;20,21=21
724

---

[H:10][C:3](=[C:4]([H:12])[C:6](=[O:7])[O-:2])[H:11].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tpi\t4\t2; 6\tpi\t7\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.[OH2:21] 10=20;20,21=21
π_C=O > π_C=C > σ^*_H-O [H:20][OH2+:21].[CH2:10]=[CH:11][C:12](=[O:13])[O-]>>[H:20][CH2:10][CH:11]=[C:12]([O-])[O+:13].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
724

---

[H:10][C:3](=[C:4]([H:12])[C:6](=[O:7])[O-:2])[H:11].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tpi\t6\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.[OH2:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][OH2+:21].C=C[C:11](=[O:10])[O-]>>[H:20][O:10][C+:11](C=C)[O-].[OH2:21] 10,11=10,20;20,21=21
724

---

[H:10][C:3](=[C:4]([H:12])[C:6](=[O:7])[O-:2])[H:11].[H:10001][O+:10005]([H:10008])[H:10009].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CC(=O)[O-:10].[OH3+]>>[H:20][O:10]C(=O)C=C.[OH3+].[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].C=CC(=O)[O-].[OH3+:10]>>[H:20][OH3+2:10].C=CC(=O)[O-].[OH2:21] 10=20;20,21=21
726

---

[H:22][C:12](=[C:11]([H:21])[C:9](=[O:10])[O:3][C@@:1]([C:8]([H:18])([H:19])[H:20])([C:7]([H:16])([H:17])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])[O-:2])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t7\t2; 5\tpi\t6\t2')
n_O > σ^*_C-O CC(=O)C[C@@:20](C)([O-:10])[O:21]C(=O)C=C>>C[C@@:20](=[O:10])CC(=O)C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)[C@@](C)([O-:10])OC(=O)C=C>>[H:20][O:10][C@](C)([CH:21]=[C:22](C)[O-:23])OC(=O)C=C 10=20;20,21=21,22;22,23=23
727

---

[H:22][C:12](=[C:11]([H:21])[C:9](=[O:10])[O:3][C@@:1]([C:8]([H:18])([H:19])[H:20])([C:7]([H:16])([H:17])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])[O-:2])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t22\t2')
n_O > σ^*_C-O CC(=O)C[C@@:20](C)([O-:10])[O:21]C(=O)C=C>>C[C@@:20](=[O:10])CC(=O)C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]=CC(=O)O[C@@](C)(CC(=O)C)[O-:10]>>[H-:21].CC(=O)C[C@]1([O:10][CH:20]=CC(=O)O1)C 10=20;20,21=21
727

---

[H:10022][C:10012](=[C:10011]([H:10021])[C:10009](=[O:10010])[O:10003][C@@:10001]([C:10008]([H:10018])([H:10019])[H:10020])([C:10007]([H:10016])([H:10017])[C:10005](=[O:10006])[C:10004]([H:10013])([H:10014])[H:10015])[O-:10002])[H:10023].[H:22][C:12](=[C:11]([H:21])[C:9](=[O:10])[O:3][C@@:1]([C:8]([H:18])([H:19])[H:20])([C:7]([H:16])([H:17])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])[O-:2])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)C[C@@](C)([O-])OC(=O)C=C.CC(=O)C[C@@:20](C)([O-:10])[O:21]C(=O)C=C>>C[C@@:20](=[O:10])CC(=O)C.CC(=O)C[C@@](C)([O-])OC(=O)C=C.C=CC(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O CC(=O)C[C@@:11](C)([O-])[O:10]C(=O)C=C.CC(=O)C[C@@:20](C)([O-])[O:21]C(=O)C=C>>CC(=O)C[C@+:11](C)[O-].CC(=O)C[C@:20](C)([O-])[O:10]C(=O)C=C.C=CC(=O)[O-:21] 10,11=10,20;20,21=21
729

---

[H:19][C:9](=[C:8]([H:18])[C@@:1]([C:7]([H:16])([H:17])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:3][C:10](=[O:11])[C:12]([H:21])([H:22])[H:23])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t7\t2')
n_O > σ^*_C-O CC(=O)C[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=O)C[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C:20](=O)[CH2:21][C@](C=C)([O-:10])OC(=O)C>>C[C:20](=O)[O:10][C@]([CH2-:21])(C=C)OC(=O)C 10=20;20,21=21
730

---

[H:19][C:9](=[C:8]([H:18])[C@@:1]([C:7]([H:16])([H:17])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:3][C:10](=[O:11])[C:12]([H:21])([H:22])[H:23])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t7\t2')
n_O > σ^*_C-O CC(=O)C[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=O)C[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)[CH2:21][C@:20](C=C)([O-:10])OC(=O)C>>CC(=O)[CH2-:21].CC(=O)O[C@:20](=[O:10])C=C 10=20;20,21=21
730

---

[H:19][C:9](=[C:8]([H:18])[C@@:1]([C:7]([H:16])([H:17])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:3][C:10](=[O:11])[C:12]([H:21])([H:22])[H:23])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tsigma\t9\t2')
n_O > σ^*_C-O CC(=O)C[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=O)C[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]=C[C@@](CC(=O)C)([O-:10])OC(=O)C>>[H:20][O:10][C@](CC(=O)C)(C=[CH-:21])OC(=O)C 10=20;20,21=21
730

---

[H:10019][C:10009](=[C:10008]([H:10018])[C@@:10001]([C:10007]([H:10016])([H:10017])[C:10005](=[O:10006])[C:10004]([H:10013])([H:10014])[H:10015])([O-:10002])[O:10003][C:10010](=[O:10011])[C:10012]([H:10021])([H:10022])[H:10023])[H:10020].[H:19][C:9](=[C:8]([H:18])[C@@:1]([C:7]([H:16])([H:17])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:3][C:10](=[O:11])[C:12]([H:21])([H:22])[H:23])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)C[C@](C=C)([O-])OC(=O)C.CC(=O)C[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=O)C[C@:20](=[O:10])C=C.CC(=O)C[C@](C=C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O CC(=O)C[C@:10](C=C)([O-:11])OC(=O)C.CC(=O)C[C@:20](C=C)([O-])[O:21]C(=O)C>>CC(=O)C[C@:20](C=C)([C@@:10](CC(=O)C)(C=C)OC(=O)C)[O-].CC(=O)[O-:21].[O:11] 10,11=10,20;20,21=21
732

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:10001][O+:10005]([H:10007])[H:10008].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10].[OH3+]>>[H:20][O:10]C(=O)C.[OH3+].[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-].[OH3+:10]>>[H:20][OH3+2:10].CC(=O)[O-].[OH2:21] 10=20;20,21=21
735

---

[H:19][C:9](=[C:8]([H:18])[C@:1]([C:7]([H:16])([H:17])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:3][C:10](=[O:11])[C:12]([H:21])([H:22])[H:23])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t4\t2; 5\tpi\t6\t2')
n_O > σ^*_C-O CC(=O)C[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=O)C[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C[C@@](C=C)([O-:10])OC(=O)C>>[H:20][O:10][C@@](C[C:22](=[CH2:21])[O-:23])(C=C)OC(=O)C 10=20;20,21=21,22;22,23=23
736

---

[H:19][C:9](=[C:8]([H:18])[C@:1]([C:7]([H:16])([H:17])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:3][C:10](=[O:11])[C:12]([H:21])([H:22])[H:23])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_O > σ^*_C-O CC(=O)C[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=O)C[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)C[C@@:21]([CH:20]=C)([O-:10])OC(=O)C>>CC(=O)C[C@-:21]([O:10][CH:20]=C)OC(=O)C 10=20;20,21=21
736

---

[H:19][C:9](=[C:8]([H:18])[C@:1]([C:7]([H:16])([H:17])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:3][C:10](=[O:11])[C:12]([H:21])([H:22])[H:23])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t4\t2')
n_O > σ^*_C-O CC(=O)C[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=O)C[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)C[C@@](C=C)([O-:10])OC(=O)C>>[H:20][O:10][C@@](CC(=O)[CH2-:21])(C=C)OC(=O)C 10=20;20,21=21
736

---

[H:19][C:9](=[C:8]([H:18])[C@:1]([C:7]([H:16])([H:17])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:3][C:10](=[O:11])[C:12]([H:21])([H:22])[H:23])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tpi\t5\t2; 7\tsigma\t16\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)C[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=O)C[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-O [H:13][CH:12]([C:11](=[O:10])C)[C@@:20](C=C)([O-])[O:21]C(=O)C>>[H+:13].C[C:11]1=[CH:12][C@:20]([O:10]1)(C=C)[O-].CC(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
736

---

[H:19][C:9](=[C:8]([H:18])[C@:1]([C:7]([H:16])([H:17])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:3][C:10](=[O:11])[C:12]([H:21])([H:22])[H:23])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)C[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=O)C[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
π_C=C > σ^*_C-O CC(=O)C[C@@:20]([CH:10]=[CH2:11])([O-])[O:21]C(=O)C>>CC(=O)C[C@:20](=[CH:10][CH2+:11])[O-].CC(=O)[O-:21] 10,11=10,20;20,21=21
736

---

[H:19][C:9](=[C:8]([H:18])[C@:1]([C:7]([H:16])([H:17])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:3][C:10](=[O:11])[C:12]([H:21])([H:22])[H:23])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tpi\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)C[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=O)C[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
π_O=C > σ^*_C-O CC(=O)C[C@@:20](C=C)([O-])[O:21][C:11](=[O:10])C>>CC(=O)C[C@:20](C=C)([O-])[O:10][C+:11](C)[O-:21] 10,11=10,20;20,21=21
736

---

[H:21][C:4](=[C:3]([H:20])[C:1](=[O:2])[O:10][C:6]([H:17])([H:18])[H:19])[H:22].[H:15][C:7](=[C:8]([C:5]([H:12])([H:13])[H:14])[O-:9])[H:16].[Na+:11]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '21\tsigma\t4\t2; 3\tsigma\t1\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].CO[C:22](=[O:23])[CH:21]=[CH2:20].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]([O-:23])OC.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[CH:22][C:23](=O)OC.C[C:11](=[CH2:10])[O-:12].[Na+]>>[H:20][CH2:10][C:11](=[O:12])C.CO[C-:23]=O.[CH:21]#[CH:22].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
739

---

[H:21][C:4](=[C:3]([H:20])[C:1](=[O:2])[O:10][C:6]([H:17])([H:18])[H:19])[H:22].[H:15][C:7](=[C:8]([C:5]([H:12])([H:13])[H:14])[O-:9])[H:16].[Na+:11]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '21\tsigma\t4\t2; 3\tsigma\t20\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].CO[C:22](=[O:23])[CH:21]=[CH2:20].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]([O-:23])OC.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][CH:21]=[C:22]([H:23])C(=O)OC.C[C:11](=[CH2:10])[O-:12].[Na+]>>[H-:23].[H:20][CH2:10][C:11](=[O:12])C.COC(=O)[C:22]#[CH:21].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
739

---

[H:21][C:4](=[C:3]([H:20])[C:1](=[O:2])[O:10][C:6]([H:17])([H:18])[H:19])[H:22].[H:10015][C:10007](=[C:10008]([C:10005]([H:10012])([H:10013])[H:10014])[O-:10009])[H:10016].[H:15][C:7](=[C:8]([C:5]([H:12])([H:13])[H:14])[O-:9])[H:16].[Na+:11]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tpi\t10007\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC(=C)[O-].C[C:11](=[CH2:10])[O-:12].CO[C:22](=[O:23])[CH:21]=[CH2:20].[Na+]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]([O-:23])OC.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=C C[C:20](=[CH2:21])[O-].C[C:11](=[CH2:10])[O-:12].COC(=O)C=C.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C)([CH2-:21])[O-].COC(=O)C=C.[Na+] 10,11=10,20;12=11;20,21=21
740

---

[H:10021][C:10004](=[C:10003]([H:10020])[C:10001](=[O:10002])[O:10010][C:10006]([H:10017])([H:10018])[H:10019])[H:10022].[H:21][C:4](=[C:3]([H:20])[C:1](=[O:2])[O:10][C:6]([H:17])([H:18])[H:19])[H:22].[H:15][C:7](=[C:8]([C:5]([H:12])([H:13])[H:14])[O-:9])[H:16].[Na+:11]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].COC(=O)C=C.CO[C:22](=[O:23])[CH:21]=[CH2:20].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]([O-:23])OC.COC(=O)C=C.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=O CC(=C)[O-].CO[C:11](=O)[CH:10]=C.CO[C:22](=[O:23])[CH:21]=[CH2:20].[Na+]>>CC(=C)[O-].CO[C+:11]=O.CO[C:22](=[CH:21][CH2:20][CH:10]=C)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
741

---

[H:22]/[C:4](=[C:3](/[O-:2])\[O:11][C:12]([H:23])([H:24])[H:25])/[C:10]([H:20])([H:21])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '8\tpi\t7\t2; 9\tsigma\t10\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_C-C C[C:21](=[O:20])[CH2:22][CH2:23]/[CH:10]=[C:11](\[O-:12])/OC.[OH3+]>>C[C:21](=[CH2:22])[O:20][CH:10]([CH2-:23])[C:11](=[O:12])OC.[OH3+] 10,11=10,20;12=11;20,21=21,22;22,23=23
742

---

[H:22]/[C:4](=[C:3](/[O-:2])\[O:11][C:12]([H:23])([H:24])[H:25])/[C:10]([H:20])([H:21])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '12\tsigma\t23\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20]O/[C:11](=[CH:10]/CCC(=O)C)/[O-:12].[OH3+]>>[H-:21].CC(=O)CC[CH:10]1[CH2:20]O[C:11]1=[O:12].[OH3+] 10,11=10,20;12=11;20,21=21
742

---

[H:22]/[C:4](=[C:3](/[O-:2])\[O:11][C:12]([H:23])([H:24])[H:25])/[C:10]([H:20])([H:21])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tpi\t7\t2; 9\tsigma\t10\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH2+:21].C[C:11](=[O:10])[CH2:12][CH2:13]/C=C(\[O-])/OC>>[H:20][O:10][C:11](=[CH2:12])C.CO/C(=C/[CH2+:13])/[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
742

---

[H:22]/[C:4](=[C:3](/[O-:2])\[O:11][C:12]([H:23])([H:24])[H:25])/[C:10]([H:20])([H:21])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tpi\t7\t2; 9\tsigma\t18\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH:12](C/C=C(\[O-])/OC)[C:11](=[O:10])C.[H:20][OH2+:21]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C/C=C(\[O-])/OC)C.[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
742

---

[H:22]/[C:4](=[C:3](/[O-:2])\[O:11][C:12]([H:23])([H:24])[H:25])/[C:10]([H:20])([H:21])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tsigma\t10\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC(=O)C[CH2:11]/[CH:10]=C(\[O-])/OC>>[H]/[C:10](=C(\[O-])/OC)/[H:20].CC(=O)C[CH2+:11].[OH2:21] 10,11=10,20;20,21=21
742

---

[H:22]/[C:4](=[C:3](/[O-:2])\[O:11][C:12]([H:23])([H:24])[H:25])/[C:10]([H:20])([H:21])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\[O-])/OC>>[H:20][CH:10](CCC(=O)C)[C+:11]([O-])OC.[OH2:21] 10,11=10,20;20,21=21
742

---

[H:22]/[C:4](=[C:3](/[O-:2])\[O:11][C:12]([H:23])([H:24])[H:25])/[C:10]([H:20])([H:21])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tpi\t4\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:11]=[C:10](\[O-])/OC>>[H:20][C:10]([CH+:11]CCC(=O)C)([O-])OC.[OH2:21] 10,11=10,20;20,21=21
742

---

[H:22]/[C:4](=[C:3](/[O-:2])\[O:11][C:12]([H:23])([H:24])[H:25])/[C:10]([H:20])([H:21])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('23\tsigma\t12\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]O/C(=C/CCC(=O)C)/[O-].[H:20][OH2+:21]>>[H:10][H:20].CC(=O)CC/C=C(\[O-])/O[CH2+:11].[OH2:21] 10,11=10,20;20,21=21
742

---

[H:10022]/[C:10004](=[C:10003](/[O-:10002])\[O:10011][C:10012]([H:10023])([H:10024])[H:10025])/[C:10010]([H:10020])([H:10021])[C:10009]([H:10018])([H:10019])[C:10007](=[O:10008])[C:10006]([H:10015])([H:10016])[H:10017].[H:22]/[C:4](=[C:3](/[O-:2])\[O:11][C:12]([H:23])([H:24])[H:25])/[C:10]([H:20])([H:21])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10004\tpi\t10003\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/C=C(\[O-])/OC.CC(=O)CC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])OC.CC(=O)CC/C=C(\[O-])/OC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C CC(=O)CC/[CH:20]=[C:21](\[O-])/OC.CC(=O)CC/[CH:10]=[C:11](\[O-:12])/OC.[OH3+]>>CC(=O)CC[CH:20]([CH:10](CCC(=O)C)[C:11](=[O:12])OC)[C-:21]([O-])OC.[OH3+] 10,11=10,20;12=11;20,21=21
743

---

[H:26][C:4](=[C:3]([H:25])[C:1](=[O:2])[N:10]([C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[C:11]([H:20])([H:21])[C:12]([H:22])([H:23])[H:24])[H:27].[H:31][C:7](=[C:8]([C:13]([H:28])([H:29])[H:30])[O-:9])[H:32].[Na+:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '6\tsigma\t18\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[O-:12].[Na+]>>CCN(CC)[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-H [H:21][CH:20](C)N(CC)C(=O)C=C.C[C:11](=[CH2:10])[O-:12].[Na+]>>[H-:21].CCN([CH:20](C)[CH2:10][C:11](=[O:12])C)C(=O)C=C.[Na+] 10,11=10,20;12=11;20,21=21
745

---

[H:26][C:4](=[C:3]([H:25])[C:1](=[O:2])[N:10]([C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[C:11]([H:20])([H:21])[C:12]([H:22])([H:23])[H:24])[H:27].[H:31][C:7](=[C:8]([C:13]([H:28])([H:29])[H:30])[O-:9])[H:32].[Na+:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('8\tpi\t7\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[O-:12].[Na+]>>CCN(CC)[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
π_C=C > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].C[C:10](=[CH2:11])[O-].[Na+]>>CCN(CC)[C:22](=[CH:21][CH2:20][C:10](C)([CH2+:11])[O-])[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
745

---

[H:26][C:4](=[C:3]([H:25])[C:1](=[O:2])[N:10]([C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[C:11]([H:20])([H:21])[C:12]([H:22])([H:23])[H:24])[H:27].[H:31][C:7](=[C:8]([C:13]([H:28])([H:29])[H:30])[O-:9])[H:32].[Na+:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t9\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[O-:12].[Na+]>>CCN(CC)[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-O > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].C[C:10](=C)[O-:11].[Na+]>>CCN(CC)[C:22](=[CH:21][CH2:20][C:10](=C)C)[O-:23].[O:11].[Na+] 10,11=10,20;20,21=21,22;22,23=23
745

---

[H:10026][C:10004](=[C:10003]([H:10025])[C:10001](=[O:10002])[N:10010]([C:10006]([H:10018])([H:10019])[C:10005]([H:10015])([H:10016])[H:10017])[C:10011]([H:10020])([H:10021])[C:10012]([H:10022])([H:10023])[H:10024])[H:10027].[H:26][C:4](=[C:3]([H:25])[C:1](=[O:2])[N:10]([C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[C:11]([H:20])([H:21])[C:12]([H:22])([H:23])[H:24])[H:27].[H:31][C:7](=[C:8]([C:13]([H:28])([H:29])[H:30])[O-:9])[H:32].[Na+:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10004\tpi\t10003\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN(CC)C(=O)C=C.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[O-:12].[Na+]>>CCN(CC)C(=O)C=C.CCN(CC)[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
π_C=C > π^*_C=C > π^*_C=O CCN(CC)C(=O)[CH:11]=[CH2:10].CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].CC(=C)[O-].[Na+]>>CCN(CC)[C:22](=[CH:21][CH2:20][CH2:10][CH+:11]C(=O)N(CC)CC)[O-:23].CC(=C)[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
747

---

[H:28]/[C:4](=[C:3](\[N:8]([C:7]([H:21])([H:22])[C:6]([H:18])([H:19])[H:20])[C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[H:27])/[O-:2])/[C:11]([H:29])([H:30])[C:12]([H:31])([H:32])[C:13](=[O:14])[C:15]([H:33])([H:34])[H:35].[H:1][O+:5]([H:16])[H:17]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('13\tsigma\t15\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN(CC)/[C:11](=[CH:10]/CCC(=O)C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])N(CC)CC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CCN(CC)/C(=C/CC[C:10](=O)[CH3:11])/[O-]>>[H:20][C:10](=O)CC/C=C(/N(CC)CC)\[O-].[CH3+:11].[OH2:21] 10,11=10,20;20,21=21
748

---

[H:28]/[C:4](=[C:3](\[N:8]([C:7]([H:21])([H:22])[C:6]([H:18])([H:19])[H:20])[C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[H:27])/[O-:2])/[C:11]([H:29])([H:30])[C:12]([H:31])([H:32])[C:13](=[O:14])[C:15]([H:33])([H:34])[H:35].[H:1][O+:5]([H:16])[H:17]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN(CC)/[C:11](=[CH:10]/CCC(=O)C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])N(CC)CC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].CCN(CC)/C(=C/CCC(=O)C)/[O-:10]>>[H:20][O:10]/C(=C\CCC(=O)C)/N(CC)CC.[OH2:21] 10=20;20,21=21
748

---

[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[N:10]([H:18])[C:6]([H:16])([H:17])[C:5]([H:13])([H:14])[H:15])[H:21].[H:25][C:7](=[C:8]([C:11]([H:22])([H:23])[H:24])[O-:9])[H:26].[Na+:12]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2; 10\tsigma\t18\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[O-:12].[Na+]>>CCN[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_O=C > σ^*_N-H [H:23][N:22](CC)[C:21](=[O:20])C=C.C[C:11](=[CH2:10])[O-:12].[Na+]>>[H-:23].CC[N:22]=[C:21](C=C)[O:20][CH2:10][C:11](=[O:12])C.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
751

---

[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[N:10]([H:18])[C:6]([H:16])([H:17])[C:5]([H:13])([H:14])[H:15])[H:21].[H:25][C:7](=[C:8]([C:11]([H:22])([H:23])[H:24])[O-:9])[H:26].[Na+:12]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tsigma\t10\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[O-:12].[Na+]>>CCN[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-N CC[NH:21][C:20](=O)C=C.C[C:11](=[CH2:10])[O-:12].[Na+]>>CC[NH-:21].C[C:11](=[O:12])[CH2:10][C:20](=O)C=C.[Na+] 10,11=10,20;12=11;20,21=21
751

---

[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[N:10]([H:18])[C:6]([H:16])([H:17])[C:5]([H:13])([H:14])[H:15])[H:21].[H:25][C:7](=[C:8]([C:11]([H:22])([H:23])[H:24])[O-:9])[H:26].[Na+:12]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '19\tsigma\t3\t2; 1\tsigma\t10\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[O-:12].[Na+]>>CCN[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-N [H:20][C:21](=C)[C:22](=O)[NH:23]CC.C[C:11](=[CH2:10])[O-:12].[Na+]>>[H:20][CH2:10][C:11](=[O:12])C.CC[NH-:23].C=[C:21]=[C:22]=O.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
751

---

[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[N:10]([H:18])[C:6]([H:16])([H:17])[C:5]([H:13])([H:14])[H:15])[H:21].[H:25][C:7](=[C:8]([C:11]([H:22])([H:23])[H:24])[O-:9])[H:26].[Na+:12]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tpi\t4\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[O-:12].[Na+]>>CCN[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=C CCNC(=O)[CH:20]=[CH2:21].C[C:11](=[CH2:10])[O-:12].[Na+]>>CCNC(=O)[CH:20]([CH2-:21])[CH2:10][C:11](=[O:12])C.[Na+] 10,11=10,20;12=11;20,21=21
751

---

[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[N:10]([H:18])[C:6]([H:16])([H:17])[C:5]([H:13])([H:14])[H:15])[H:21].[H:25][C:7](=[C:8]([C:11]([H:22])([H:23])[H:24])[O-:9])[H:26].[Na+:12]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[O-:12].[Na+]>>CCN[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=C CCNC(=O)[CH:21]=[CH2:20].C[C:11](=[CH2:10])[O-:12].[Na+]>>CCNC(=O)[CH-:21][CH2:20][CH2:10][C:11](=[O:12])C.[Na+] 10,11=10,20;12=11;20,21=21
751

---

[H:22]/[C:4](=[C:3](\[N:8]([H:21])[C:7]([H:19])([H:20])[C:6]([H:16])([H:17])[H:18])/[O-:2])/[C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[C:11](=[O:12])[C:13]([H:27])([H:28])[H:29].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '27\tsigma\t13\t2; 11\tsigma\t10\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN/[C:11](=[CH:10]/CCC(=O)C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])NCC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[CH2:23]C/[CH:10]=[C:11](/NCC)\[O-:12].[OH3+]>>[H:20][CH:10](C[CH2-:23])[C:11](=[O:12])NCC.[CH2:21]=[C:22]=O.[OH3+] 10,11=10,20;12=11;20,21=21,22;22,23=23
754

---

[H:22]/[C:4](=[C:3](\[N:8]([H:21])[C:7]([H:19])([H:20])[C:6]([H:16])([H:17])[H:18])/[O-:2])/[C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[C:11](=[O:12])[C:13]([H:27])([H:28])[H:29].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tsigma\t8\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN/[C:11](=[CH:10]/CCC(=O)C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])NCC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-N > σ^*_H-O [H:20][OH2+:21].C[CH2:10][NH:11]/C(=C/CCC(=O)C)/[O-]>>[H:20][CH2:10]C.CC(=O)CC/C=C(/[NH+:11])\[O-].[OH2:21] 10,11=10,20;20,21=21
754

---

[H:15][C:4](=[C:3]([H:17])[C:1]#[N:2])[H:16].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14].[Na+:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t5\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C#N C[C:11](=[CH2:10])[O-:12].[CH2:20]=[CH:21][C:22]#[N:23].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]=[N-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_H-C > π^*_C=C > π^*_C#N [H:10][CH2:11]C(=C)[O-].[CH2:20]=[CH:21][C:22]#[N:23].[Na+]>>[H:10][CH2:20][CH:21]=[C:22]=[N-:23].C=C([CH2+:11])[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
757

---

[H:15][C:4](=[C:3]([H:17])[C:1]#[N:2])[H:16].[H:10013][C:10007](=[C:10008]([C:10005]([H:10010])([H:10011])[H:10012])[O-:10009])[H:10014].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14].[Na+:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tpi\t10007\t2')
n_O > π_C=C > π^*_C=C > π^*_C#N CC(=C)[O-].C[C:11](=[CH2:10])[O-:12].[CH2:20]=[CH:21][C:22]#[N:23].[Na+]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]=[N-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=C C[C:20](=[CH2:21])[O-].C[C:11](=[CH2:10])[O-:12].C=CC#N.[Na+]>>C[C:11](=[O:12])[CH2:10][C:20](C)([CH2-:21])[O-].C=CC#N.[Na+] 10,11=10,20;12=11;20,21=21
758

---

[H:15][C:4](=[C:3]([H:17])[C:1]#[N:2])[H:16].[H:10013][C:10007](=[C:10008]([C:10005]([H:10010])([H:10011])[H:10012])[O-:10009])[H:10014].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14].[Na+:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10010\tsigma\t10005\t2; 10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=C > π^*_C#N CC(=C)[O-].C[C:11](=[CH2:10])[O-:12].[CH2:20]=[CH:21][C:22]#[N:23].[Na+]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]=[N-:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=C)[O-:23].C[C:11](=[CH2:10])[O-:12].C=CC#N.[Na+]>>[H:20][CH2:10][C:11](=[O:12])C.C=CC#N.C=[C:22]=[CH2:21].[O-2:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
758

---

[H:20][C:9](=[C:10]=[N-:2])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C:4](=[O:6])[C:3]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]
('2\tsp2\tNone\t2', '1\tsigma\t5\t2') ('2\tsp2\tNone\t2', '16\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][OH2+:21].CC(=O)CCC=C=[N-:10]>>[H:20][N:10]=C=CCCC(=O)C.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21](CC=C=[N-:10])C(=O)C.[OH3+]>>[H:20][N:10]=C=CC[CH-:21]C(=O)C.[OH3+] 10=20;20,21=21
760

---

[H:20][C:9](=[C:10]=[N-:2])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C:4](=[O:6])[C:3]([H:13])([H:14])[H:15].[H:10001][O+:10005]([H:10011])[H:10012].[H:1][O+:5]([H:11])[H:12]
('2\tsp2\tNone\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][OH2+:21].CC(=O)CCC=C=[N-:10].[OH3+]>>[H:20][N:10]=C=CCCC(=O)C.[OH3+].[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)CCC=C=[N-].[OH3+:10]>>[H:20][OH3+2:10].CC(=O)CCC=C=[N-].[OH2:21] 10=20;20,21=21
762

---

[H:21][C:4](=[C:3]([H:20])/[C:1](=[N:2]/[C:6]([H:16])([H:17])[H:18])/[H:19])[H:22].[H:14][C:7](=[C:8]([C:5]([H:11])([H:12])[H:13])[O-:9])[H:15].[Na+:10]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2; 6\tsigma\t16\t2')
n_O > π_C=C > π^*_C=C > π^*_C=N C[C:11](=[CH2:10])[O-:12].C/[N:23]=[CH:22]/[CH:21]=[CH2:20].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][N-:23]C.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=N > σ^*_C-H [H:23][CH2:22]/[N:21]=[CH:20]/C=C.C[C:11](=[CH2:10])[O-:12].[Na+]>>[H-:23].C[C:11](=[O:12])[CH2:10][CH:20](C=C)[N:21]=[CH2:22].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
763

---

[H:21][C:4](=[C:3]([H:20])/[C:1](=[N:2]/[C:6]([H:16])([H:17])[H:18])/[H:19])[H:22].[H:14][C:7](=[C:8]([C:5]([H:11])([H:12])[H:13])[O-:9])[H:15].[Na+:10]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tsigma\t6\t2')
n_O > π_C=C > π^*_C=C > π^*_C=N C[C:11](=[CH2:10])[O-:12].C/[N:23]=[CH:22]/[CH:21]=[CH2:20].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][N-:23]C.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_N-C C[C:11](=[CH2:10])[O-:12].[CH3:21]/[N:20]=C/C=C.[Na+]>>[CH3-:21].C[C:11](=[O:12])[CH2:10]/[N:20]=C/C=C.[Na+] 10,11=10,20;12=11;20,21=21
763

---

[H:21][C:4](=[C:3]([H:20])/[C:1](=[N:2]/[C:6]([H:16])([H:17])[H:18])/[H:19])[H:22].[H:14][C:7](=[C:8]([C:5]([H:11])([H:12])[H:13])[O-:9])[H:15].[Na+:10]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > π_C=C > π^*_C=C > π^*_C=N C[C:11](=[CH2:10])[O-:12].C/[N:23]=[CH:22]/[CH:21]=[CH2:20].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][N-:23]C.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-C C[C:11](=[CH2:10])[O-:12].C/N=[CH:20]/[CH:21]=C.[Na+]>>C[C:11](=[O:12])[CH2:10]/[CH:20]=N/C.C=[CH-:21].[Na+] 10,11=10,20;12=11;20,21=21
763

---

[H:21][C:4](=[C:3]([H:20])/[C:1](=[N:2]/[C:6]([H:16])([H:17])[H:18])/[H:19])[H:22].[H:14][C:7](=[C:8]([C:5]([H:11])([H:12])[H:13])[O-:9])[H:15].[Na+:10]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > π_C=C > π^*_C=C > π^*_C=N C[C:11](=[CH2:10])[O-:12].C/[N:23]=[CH:22]/[CH:21]=[CH2:20].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][N-:23]C.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-C C[C:11](=[CH2:10])[O-:12].C/N=[CH:21]/[CH:20]=C.[Na+]>>[H]/[C-:21]=N/C.C[C:11](=[O:12])[CH2:10][CH:20]=C.[Na+] 10,11=10,20;12=11;20,21=21
763

---

[H:21]/[C:4](=[C:3](/[H:22])\[N-:2][C:11]([H:23])([H:24])[H:25])/[C:10]([H:19])([H:20])[C:9]([H:17])([H:18])[C:7](=[O:8])[C:6]([H:14])([H:15])[H:16].[H:1][O+:5]([H:12])[H:13]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '1\tsigma\t5\t2')
n_N > π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/[CH:10]=[CH:11]/[N-:12]C>>[H:20][CH:10](CCC(=O)C)[CH:11]=[N:12]C.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-N > σ^*_H-O [H:20][OH2+:21].CC(=O)CC/C=[CH:10]/[N-:11]C>>[H]/[C:10](=C/CCC(=O)C)/[H:20].C[N:11].[OH2:21] 10,11=10,20;20,21=21
766

---

[H:15][C:6]([H:16])([H:17])[C:1](=[O:2])[O:7][C:8]([H:18])([H:19])[H:20].[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[O-:5].[Na+:9]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])OC.[Na+]>>CC[O:10][C:20](C)([O-:21])OC.[Na+] 10=20;20,21=21
n_O > σ^*_C-O CC[O-:10].CC(=O)[O:21][CH3:20].[Na+]>>CC[O:10][CH3:20].CC(=O)[O-:21].[Na+] 10=20;20,21=21
769

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([O-:10])OC>>CC[O-:21].C[C@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21]O[C@](C)([O-:10])OC>>C[C@@]([O:10][CH3:20])(OC)O[CH2-:21] 10=20;20,21=21
772

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([O-:10])OC>>CC[O-:21].C[C@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_C-C CCO[C@:20]([CH3:21])([O-:10])OC>>[CH3-:21].CCO[C@:20](=[O:10])OC 10=20;20,21=21
772

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:6][C@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[O:3][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C>>CCO[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10][C@@:20]([O-])([O:21]C)OCC>>[H+:11].CCO[C@@:20](=[CH2:10])[O-].C[O-:21] 10,11=10,20;20,21=21
775

---

[H:10009][C:10004]([H:10010])([H:10011])[C:10005]([H:10012])([H:10013])[O:10006][C@:10001]([C:10007]([H:10014])([H:10015])[H:10016])([O-:10002])[O:10003][C:10008]([H:10017])([H:10018])[H:10019].[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:6][C@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[O:3][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](C)([O-])OC.CCO[C@:20](C)([O-:10])[O:21]C>>CCO[C@:20](=[O:10])C.CCO[C@](C)([O-])OC.C[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O CC[O:11][C@:10](C)([O-])OC.CCO[C@:20](C)([O-])[O:21]C>>CC[O+:11].CCO[C@:20](C)([C@@:10](C)([O-])OC)[O-].C[O-:21] 10,11=10,20;20,21=21
776

---

[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[O:6][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)[CH2-:21].[Na+] 10=20;20,21=21
777

---

[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[O:6][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].CCO[C:20](=[O:21])C.[Na+]>>CCO[C:20](C)([O-:21])[O:10]CC.[Na+] 10=20;20,21=21
777

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t19\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10][C:20](=[O:21])OC.CCOC(=C)[O-]>>[H+:11].CCOC(=C)[O-].CO[C:20](=[CH2:10])[O-:21] 10,11=10,20;20,21=21
780

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
n_O > π^*_C=O CCOC(=C)[O-].C[C:20](=[O:21])[O:10]C>>CCOC(=C)[O-].C[C:20](=[O+:10]C)[O-:21] 10=20;20,21=21
780

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tpi\t8\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > π^*_C=O CCO[C:20](=[O:21])C[C@](C)([O-:10])OC>>CCO[C:20]1(C[C@@]([O:10]1)(C)OC)[O-:21] 10=20;20,21=21
783

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C)OC(=O)C[C@:20](C)([O-])[O:21]C>>[H+:11].C[CH:10]1[C@:20](CC(=O)O1)(C)[O-].C[O-:21] 10,11=10,20;20,21=21
783

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t7\t2; 6\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > π_O=C > σ^*_C-O CC[O:12][C:11](=[O:10])C[C@:20](C)([O-])[O:21]C>>CC[O+:12]=[C:11]1C[C@@:20]([O:10]1)(C)[O-].C[O-:21] 10,11=10,20;12=11;20,21=21
783

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].CCO[C:21](=[O:20])[CH2:22][C:23](=O)C.[Na+]>>CCO[C:21](=[CH2:22])[O:20][O:10]CC.C[C-:23]=O.[Na+] 10=20;20,21=21,22;22,23=23
786

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[CH3:10][CH2:11][O-].[Na+]>>[H:20][CH3:10].CCO[C:22](=[CH:21]C(=O)C)[O-:23].[CH2+:11][O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
786

---

[H:10016][C:10008]([H:10017])([H:10018])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10015])[C:10001](=[O:10002])[O:10009][C:10010]([H:10019])([H:10020])[C:10011]([H:10021])([H:10022])[H:10023].[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)CC(=O)C.[Na+]>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-].CCO[C:11](=O)[CH2:10]C(=O)C.[Na+]>>[H:20][CH2:10]C(=O)C.CC[O-].CCO[C+:11]=O.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
788

---

[H:10021][C:10011]([H:10022])([H:10023])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10015])[C:10006](=[O:10007])[O:10008][C:10009]([H:10016])([H:10017])[C:10010]([H:10018])([H:10019])[H:10020].[H:21][C:11]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6](=[O:7])[O:8][C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10].CCOC(=O)CC(=O)C.[Na+]>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12](C(=O)C)[C:11](=[O:10])OCC.[H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-].[Na+]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C(=O)C)OCC.CC[O-].CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
790

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tpi\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].CCOC(=O)C[C:20](=[O:21])C.[Na+]>>CCOC(=O)C[C:20](C)([O-:21])[O:10]CC.[Na+] 10=20;20,21=21
791

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C(=O)CC(=O)OCC.CC[O-:10].[Na+]>>[H-:21].CC[O:10][CH2:20]C(=O)CC(=O)OCC.[Na+] 10=20;20,21=21
791

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][CH2:21][O-:10].CCOC(=O)CC(=O)C.[Na+]>>CCOC(=O)CC(=O)C.[CH3:20][O:10][CH2-:21].[Na+] 10=20;20,21=21
791

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])[O:10]CC.CC[O-].[Na+]>>[H:20][O+:10](CC)[C:22](=[CH:21]C(=O)C)[O-:23].CC[O-].[Na+] 10=20;20,21=21,22;22,23=23
791

---

[H:10016][C:10008]([H:10017])([H:10018])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10015])[C:10001](=[O:10002])[O:10009][C:10010]([H:10019])([H:10020])[C:10011]([H:10021])([H:10022])[H:10023].[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)CC(=O)C.[Na+]>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-].CCOC(=O)[CH2:10][C:11](=O)C.[Na+]>>[H:20][CH2:10]C(=O)OCC.CC[O-].CCO[C:22](=[CH:21]C(=O)C)[O-:23].C[C+:11]=O.[Na+] 10,11=10,20;20,21=21,22;22,23=23
793

---

[H:21][C:11]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6](=[O:7])[O:8][C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]COC(=O)[CH:21]([H:20])[C:22](=[O:23])C.CC[O-].[Na+]>>[H:20][H:10].CC[O-].C[C:22](=[CH:21]C(=O)OC[CH2+:11])[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
794

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[CH2:20][O:21]C(=O)C[C@@](C)([O-:10])OC>>C[CH2:20][O:10][C@](C)(CC(=O)[O-:21])OC 10=20;20,21=21
796

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t15\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)OC(=O)C[C@@](C)([O-:10])OC>>[H-:21].C[CH:20]1OC(=O)C[C@]([O:10]1)(C)OC 10=20;20,21=21
796

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t4\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]COC(=O)C[C@@](C)([O-:10])OC>>[H:20][O:10][C@](C)(CC(=O)OC[CH2-:21])OC 10=20;20,21=21
796

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C[CH2:10][O:11]C(=O)C[C@@:20](C)([O-])[O:21]C>>C[CH2:10][C@:20](C)(CC(=O)[O+:11])[O-].C[O-:21] 10,11=10,20;20,21=21
796

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C)OC(=O)C[C@@:20](C)([O-])[O:21]C>>[H+:11].C[CH:10]1[C@@:20](CC(=O)O1)(C)[O-].C[O-:21] 10,11=10,20;20,21=21
796

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CCOC(=[O:10])C[C@@:20](C)([O-])[O:21]C>>CCOC1=[O+:10][C@@:20](C1)(C)[O-].C[O-:21] 10=20;20,21=21
796

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t17\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C(=O)OCC)[C@@:20](C)([O-])[O:21]C>>[H+:11].CCOC(=O)[CH:10]=[C@:20](C)[O-].C[O-:21] 10,11=10,20;20,21=21
796

---

[H:10012][C:10004]([H:10013])([H:10014])[C:10005]([H:10015])([H:10016])[O:10006][C:10007](=[O:10008])[C:10009]([H:10017])([H:10018])[C@@:10001]([C:10010]([H:10019])([H:10020])[H:10021])([O-:10002])[O:10003][C:10011]([H:10022])([H:10023])[H:10024].[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@](C)([O-])OC.CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.CCOC(=O)C[C@@](C)([O-])OC.C[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O CCOC(=O)C[C@@:10](C)([O-])[O:11]C.CCOC(=O)C[C@@:20](C)([O-])[O:21]C>>CCOC(=O)C[C@:10](C)([C@:20](C)(CC(=O)OCC)[O-])[O-].C[O-:21].C[O+:11] 10,11=10,20;20,21=21
798

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([O-:10])OC>>CC[O-:21].C[C@@:20](=[O:10])OC 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][CH2:10][O:21][C@@:20](C)([O-])OC>>[CH3+:11].C[C@@:20]([CH2:10][O-:21])([O-])OC 10,11=10,20;20,21=21
799

---

[H:10009][C:10004]([H:10010])([H:10011])[C:10005]([H:10012])([H:10013])[O:10003][C@@:10001]([C:10006]([H:10014])([H:10015])[H:10016])([O-:10002])[O:10007][C:10008]([H:10017])([H:10018])[H:10019].[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](C)([O-])OC.CC[O:21][C@@:20](C)([O-:10])OC>>CC[O-:21].CCO[C@@](C)([O-])OC.C[C@@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_C-O CC[O:10][C@@](C)([O-])OC.CC[O:21][C@@:20](C)([O-])OC>>CC[O-:21].CC[O+:10]([C@@](C)([O-])OC)[C@:20](C)([O-])OC 10=20;20,21=21
801

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:6][C@@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[O:3][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([O-:10])[O:21]C>>CCO[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][CH2:11]O[C@@:20](C)([O-])[O:21]C>>[CH3:10][C@@:20](C)([O-])O[CH2+:11].C[O-:21] 10,11=10,20;20,21=21
802

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:6][C@@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[O:3][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([O-:10])[O:21]C>>CCO[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10][C@:20]([O-])([O:21]C)OCC>>[H+:11].CCO[C@:20](=[CH2:10])[O-].C[O-:21] 10,11=10,20;20,21=21
802

---

[H:21][C:9]([H:22])([H:23])[C:1](=[O:2])[O:8][C:7]([H:19])([H:20])[C:6]([H:16])([H:17])[H:18].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O-:5].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > π^*_C=O CC[O-:10].CCO[C:20](=[O:21])C.[Na+]>>CCO[C:20](C)([O-:21])[O:10]CC.[Na+] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20][O-:10].CCOC(=O)C.[Na+]>>[CH3-:21].CCOC(=O)C.[CH2:20]=[O:10].[Na+] 10=20;20,21=21
804

---

[H:21][C:9]([H:22])([H:23])[C:1](=[O:2])[O:8][C:7]([H:19])([H:20])[C:6]([H:16])([H:17])[H:18].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O-:5].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('21\tsigma\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].CCO[C:20](=[O:21])C.[Na+]>>CCO[C:20](C)([O-:21])[O:10]CC.[Na+] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][C:20](=[O:21])OCC.CC[O-].[Na+]>>[H:10][C:20]([CH2+:11])([O-:21])OCC.CC[O-].[Na+] 10,11=10,20;20,21=21
804

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[O:3][C@:1]([C:6]([H:15])([H:16])[H:17])([O-:2])[O:7][C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t5\t2; 4\tsigma\t10\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([O-:10])OCC>>CC[O-:21].CCO[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])O[C@](C)([O-:10])OCC>>[H-:23].[H:20][O:10][C@](C)(OCC)O[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
807

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[O:3][C@:1]([C:6]([H:15])([H:16])[H:17])([O-:2])[O:7][C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t13\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([O-:10])OCC>>CC[O-:21].CCO[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O[C@](C)([O-:10])OCC>>[H-:21].CCO[C@@]1(O[CH:20]([O:10]1)C)C 10=20;20,21=21
807

---

[H:10010][C:10004]([H:10011])([H:10012])[C:10005]([H:10013])([H:10014])[O:10003][C@:10001]([C:10006]([H:10015])([H:10016])[H:10017])([O-:10002])[O:10007][C:10008]([H:10018])([H:10019])[C:10009]([H:10020])([H:10021])[H:10022].[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[O:3][C@:1]([C:6]([H:15])([H:16])[H:17])([O-:2])[O:7][C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](C)([O-])OCC.CC[O:21][C@:20](C)([O-:10])OCC>>CC[O-:21].CCO[C@@:20](=[O:10])C.CCO[C@](C)([O-])OCC 10=20;20,21=21
σ_O-C > σ^*_C-O CC[O:10][C@:11](C)([O-])OCC.CC[O:21][C@:20](C)([O-])OCC>>CC[O-:21].CCO[C@+:11](C)[O-].CC[O:10][C@@:20](C)([O-])OCC 10,11=10,20;20,21=21
809

---

[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[O:6][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[O:11][CH2:10]C.CC[O-].[Na+]>>[H:20][CH2:10]C.CC[O-].[CH2:21]=[C:22]([O-:23])[O+:11].[Na+] 10,11=10,20;20,21=21,22;22,23=23
811

---

[H:26][C:7](=[C:8]([O-:9])[O:12][C:11]([H:24])([H:25])[C:10]([H:21])([H:22])[H:23])[H:27].[H:18][C:6]([H:19])([H:20])[C:1](=[O:2])[O:5][C:4]([H:16])([H:17])[C:3]([H:13])([H:14])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.CCO[C:11](=[CH2:10])[O-:12]>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OCC 10,11=10,20;12=11;20,21=21
n_O > π^*_C=O CCO[C:20](=[O:21])C.CCOC(=C)[O-:10]>>CCOC(=C)[O:10][C:20](C)([O-:21])OCC 10=20;20,21=21
814

---

[H:10026][C:10007](=[C:10008]([O-:10009])[O:10012][C:10011]([H:10024])([H:10025])[C:10010]([H:10021])([H:10022])[H:10023])[H:10027].[H:26][C:7](=[C:8]([O-:9])[O:12][C:11]([H:24])([H:25])[C:10]([H:21])([H:22])[H:23])[H:27].[H:18][C:6]([H:19])([H:20])[C:1](=[O:2])[O:5][C:4]([H:16])([H:17])[C:3]([H:13])([H:14])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tsigma\t10012\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.CCOC(=C)[O-].CCO[C:11](=[CH2:10])[O-:12]>>CCOC(=C)[O-].CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OCC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O CCOC(=O)C.CC[O:21][C:20](=C)[O-].CCO[C:11](=[CH2:10])[O-:12]>>CC[O-:21].CCOC(=O)C.CCO[C:11](=[O:12])[CH2:10][C:20](=C)[O-] 10,11=10,20;12=11;20,21=21
815

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t16\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O[C@](C)(CC(=O)OCC)[O-:10]>>[H-:21].CCOC(=O)C[C@@]1([O:10][CH:20](O1)C)C 10=20;20,21=21
817

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '21\tsigma\t7\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C(=O)OCC)[C@:22](C)([O-:10])[O:23]CC>>[H:20][O:10][C@@:22](=[CH:21]C(=O)OCC)C.CC[O-:23] 10=20;20,21=21,22;22,23=23
817

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t21\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C(=O)OCC)[C@](C)([O-:10])OCC>>[H-:21].CCOC(=O)[CH:20]1[C@@]([O:10]1)(C)OCC 10=20;20,21=21
817

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
π_O=C > σ^*_C-O CCO[C:11](=[O:10])C[C@:20](C)([O-])[O:21]CC>>CC[O-:21].CCO[C+:11]1C[C@@:20]([O:10]1)(C)[O-] 10,11=10,20;20,21=21
817

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C)[O:21][C@:20](C)(CC(=O)OCC)[O-]>>[H:10][C@@:20](C)(CC(=O)OCC)[O-].C[CH+:11][O-:21] 10,11=10,20;20,21=21
817

---

[H:10025][C:10012]([H:10026])([H:10027])[C:10011]([H:10023])([H:10024])[O:10010][C:10008](=[O:10009])[C:10007]([H:10021])([H:10022])[C@:10001]([C:10006]([H:10018])([H:10019])[H:10020])([O-:10002])[O:10003][C:10005]([H:10016])([H:10017])[C:10004]([H:10013])([H:10014])[H:10015].[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10005\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@](C)([O-])OCC.CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C.CCOC(=O)C[C@](C)([O-])OCC 10=20;20,21=21
σ_O-C > σ^*_C-O CCOC(=O)C[C@](C)([O-])[O:10][CH2:11]C.CCOC(=O)C[C@:20](C)([O-])[O:21]CC>>C[CH2+:11].CC[O-:21].CCOC(=O)C[C@](C)([O-])[O:10][C@@:20](C)(CC(=O)OCC)[O-] 10,11=10,20;20,21=21
819

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].CCO[C:21](=[O:20])[CH2:22][C:23](=O)C.[Na+]>>CCO[C:21](=[CH2:22])[O:20][O:10]CC.C[C-:23]=O.[Na+] 10=20;20,21=21,22;22,23=23
820

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tpi\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].CCOC(=O)C[C:20](=[O:21])C.[Na+]>>CCOC(=O)C[C:20](C)([O-:21])[O:10]CC.[Na+] 10=20;20,21=21
820

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C CC[O-:10].CCOC(=O)C[C:21](=[O:20])C.[Na+]>>CCOC(=O)C[C-:21](C)[O:20][O:10]CC.[Na+] 10=20;20,21=21
820

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][CH2:21][O-:10].CCOC(=O)CC(=O)C.[Na+]>>CCOC(=O)CC(=O)C.[CH3:20][O:10][CH2-:21].[Na+] 10=20;20,21=21
820

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C(=O)[CH:21]([H:20])[C:22](=[O:23])OCC.CC[O-].[Na+]>>[H:10][H:20].CC[O-].CCO[C:22](=[CH:21]C(=O)[CH2+:11])[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
820

---

[H:21][C:11]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6](=[O:7])[O:8][C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)[C:11](=[O:10])OCC.CC[O-].[Na+]>>[H:20][O:10][C+:11]([CH:21]=[C:22](C)[O-:23])OCC.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
823

---

[H:21][C:11]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6](=[O:7])[O:8][C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2; 8\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)[C:11](=[O:10])[O:12]CC.CC[O-].[Na+]>>[H:20][O:10][C:11](=[O+:12]CC)[CH:21]=[C:22](C)[O-:23].CC[O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
823

---

[H:10021][C:10011]([H:10022])([H:10023])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10015])[C:10006](=[O:10007])[O:10008][C:10009]([H:10016])([H:10017])[C:10010]([H:10018])([H:10019])[H:10020].[H:21][C:11]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6](=[O:7])[O:8][C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10].CCOC(=O)CC(=O)C.[Na+]>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-].CCOC(=O)[CH2:10][C:11](=O)C.[Na+]>>[H:20][CH2:10]C(=O)OCC.CC[O-].CCOC(=O)[CH:21]=[C:22](C)[O-:23].C[C+:11]=O.[Na+] 10,11=10,20;20,21=21,22;22,23=23
824

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]([C:21](=[O:20])C)C(=O)OCC.CC[O-:10].[Na+]>>[H-:23].CCOC(=O)[CH:22]=[C:21](C)[O:20][O:10]CC.[Na+] 10=20;20,21=21,22;22,23=23
825

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:11](=[O:10])C)[C:22](=[O:23])OCC.CC[O-].[Na+]>>[H:20][O:10][C+:11](C)[CH:21]=[C:22]([O-:23])OCC.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
825

---

[H:21][C:11]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6](=[O:7])[O:8][C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('24\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.[Na+]>>[H:20][H:10].CCOC(=O)[CH:21]=[C:22](C)[O-:23].[CH2+:11]C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
828

---

[H:10021][C:10011]([H:10022])([H:10023])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10015])[C:10006](=[O:10007])[O:10008][C:10009]([H:10016])([H:10017])[C:10010]([H:10018])([H:10019])[H:10020].[H:21][C:11]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6](=[O:7])[O:8][C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10].CCOC(=O)CC(=O)C.[Na+]>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-].CCO[C:11](=O)[CH2:10]C(=O)C.[Na+]>>[H:20][CH2:10]C(=O)C.CC[O-].CCO[C+:11]=O.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
829

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-C CCO[C:21](=O)[CH2:20][C@@](C)([O-:10])OCC>>CCO[C-:21]=O.CCO[C@]1([CH2:20][O:10]1)C 10=20;20,21=21
830

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
σ_C-C > σ^*_C-O CCO[C:10](=O)[CH2:11][C@@:20](C)([O-])[O:21]CC>>CC[O-:21].CCO[C:10](=O)[C@:20](C)([CH2+:11])[O-] 10,11=10,20;20,21=21
830

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[O:3][C@@:1]([C:6]([H:15])([H:16])[H:17])([O-:2])[O:7][C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([O-:10])OCC>>CC[O-:21].CCO[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@:20]([CH3:21])([O-:10])OCC>>[CH3-:21].CCO[C@@:20](=[O:10])OCC 10=20;20,21=21
833

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].COC(=O)C[C:20](=O)[CH2:21]c1ccccc1.[Na+]>>CC[O:10][C:20](=O)CC(=O)OC.[CH2-:21]c1ccccc1.[Na+] 10=20;20,21=21
837

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][CH2:20][O-:10].COC(=O)CC(=O)Cc1ccccc1.[Na+]>>[CH3-:21].COC(=O)CC(=O)Cc1ccccc1.[CH2:20]=[O:10].[Na+] 10=20;20,21=21
837

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1cc[cH:10][cH:11]c1)[C:22](=[O:23])OC.CC[O-].[Na+]>>[H:20][cH:10]1ccc(c[cH+:11]1)CC(=O)[CH:21]=[C:22]([O-:23])OC.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
837

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])[O:11][CH3:10].CC[O-].[Na+]>>[H:20][CH3:10].CC[O-].c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])[O+:11].[Na+] 10,11=10,20;20,21=21,22;22,23=23
837

---

[H:10025][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10024])[H:10023])[C:10008]([H:10021])([H:10022])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10020])[C:10001](=[O:10002])[O:10015][C:10016]([H:10028])([H:10029])[H:10030])[H:10027])[H:10026].[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].COC(=O)CC(=O)Cc1ccccc1.[Na+]>>[H:20][O:10]CC.COC(=O)CC(=O)Cc1ccccc1.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-].CO[C:11](=[O:10])[CH2:12][C:13](=O)Cc1ccccc1.[Na+]>>[H:20][O:10][C:11](=[CH2:12])OC.CC[O-].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].c1ccc(cc1)C[C+:13]=O.[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
839

---

[H:10025][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10024])[H:10023])[C:10008]([H:10021])([H:10022])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10020])[C:10001](=[O:10002])[O:10015][C:10016]([H:10028])([H:10029])[H:10030])[H:10027])[H:10026].[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].COC(=O)CC(=O)Cc1ccccc1.[Na+]>>[H:20][O:10]CC.COC(=O)CC(=O)Cc1ccccc1.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10](C(=O)Cc1ccccc1)C(=O)OC.[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-].[Na+]>>[H+:11].[H:20][CH:10](C(=O)Cc1ccccc1)C(=O)OC.CC[O-].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
839

---

[H:10025][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10024])[H:10023])[C:10008]([H:10021])([H:10022])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10020])[C:10001](=[O:10002])[O:10015][C:10016]([H:10028])([H:10029])[H:10030])[H:10027])[H:10026].[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].COC(=O)CC(=O)Cc1ccccc1.[Na+]>>[H:20][O:10]CC.COC(=O)CC(=O)Cc1ccccc1.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12]([C:11](=[O:10])Cc1ccccc1)C(=O)OC.[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-].[Na+]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C(=O)OC)Cc1ccccc1.CC[O-].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
839

---

[H:10025][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10024])[H:10023])[C:10008]([H:10021])([H:10022])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10020])[C:10001](=[O:10002])[O:10015][C:10016]([H:10028])([H:10029])[H:10030])[H:10027])[H:10026].[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].COC(=O)CC(=O)Cc1ccccc1.[Na+]>>[H:20][O:10]CC.COC(=O)CC(=O)Cc1ccccc1.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-].CO[C:11](=O)[CH2:10]C(=O)Cc1ccccc1.[Na+]>>[H:20][CH2:10]C(=O)Cc1ccccc1.CC[O-].CO[C+:11]=O.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
839

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[H:23])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tpi\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
π_C=O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[C:10](=[O:11])OC.CC[O-].[Na+]>>[H:20][C:10]([CH:21]=[C:22](Cc1ccccc1)[O-:23])([O+:11])OC.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
840

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[H:23])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1[cH:10][cH:11]ccc1)C(=O)OC.CC[O-].[Na+]>>[H:20][cH:10]1[cH+:11]cccc1C[C:22](=[CH:21]C(=O)OC)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
840

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].COC(=O)CC(=O)Cc1c[cH:20][cH:21]cc1.[Na+]>>[cH-:21]=cc=c(c=[cH:20][O:10]CC)CC(=O)CC(=O)OC.[Na+] 10=20;20,21=21
842

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.C[CH2:11][O-:10].[Na+]>>[H:20][O-:10].C[CH2+:11].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
842

---

[H:10028][c:10014]1[c:10015]([c:10016]([c:10011]([c:10012]([c:10013]1[H:10027])[H:10026])[C:10010]([H:10024])([H:10025])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10020])[C:10006](=[O:10007])[O:10008][C:10009]([H:10021])([H:10022])[H:10023])[H:10030])[H:10029].[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[H:23])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC[O-:10].COC(=O)CC(=O)Cc1ccccc1.[Na+]>>[H:20][O:10]CC.COC(=O)CC(=O)Cc1ccccc1.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC[O-].CO[C:11](=O)[CH2:10]C(=O)Cc1ccccc1.[Na+]>>[H:20][CH2:10]C(=O)Cc1ccccc1.CC[O-].CO[C+:11]=O.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
846

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CCO[C:21](=O)[CH2:20]C(=O)Cc1ccccc1.[Na+]>>CC[O:10][CH2:20]C(=O)Cc1ccccc1.CCO[C-:21]=O.[Na+] 10=20;20,21=21
847

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t11\t2; 12\tpi\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)CC(=O)CC(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.[cH-:23]=cc(=c[c:21]=[cH:22])CC(=O)CC(=O)OCC.[Na+] 10=20;20,21=21,22;22,23=23
847

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CCO[C:20](=O)[CH2:21]C(=O)Cc1ccccc1.[Na+]>>CCO[C:20](=O)[O:10]CC.[CH2-:21]C(=O)Cc1ccccc1.[Na+] 10=20;20,21=21
847

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2; 8\tsigma\t22\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12](c1ccccc1)[C:11](=[O:10])[CH:21]([H:20])[C:22](=[O:23])OCC.CC[O-].[Na+]>>[H+:13].[H:20][O:10][C:11](=[CH:12]c1ccccc1)[CH:21]=[C:22]([O-:23])OCC.CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
847

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1[cH:11][cH:10]ccc1)[C:22](=[O:23])OCC.CC[O-].[Na+]>>[H:20][cH:10]1cccc([cH+:11]1)CC(=O)[CH:21]=[C:22]([O-:23])OCC.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
847

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('24\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1ccccc1CC(=O)[CH:21]([H:20])[C:22](=[O:23])OCC.CC[O-].[Na+]>>[H:10][H:20].CC[O-].CCO[C:22](=[CH:21]C(=O)Cc1cccc[c+:11]1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
847

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('34\tsigma\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.[Na+]>>[H:20][H:10].CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[CH2+:11]C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
847

---

[H:10026][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10025])[H:10024])[C:10008]([H:10022])([H:10023])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10021])[C:10001](=[O:10002])[O:10015][C:10016]([H:10029])([H:10030])[C:10017]([H:10031])([H:10032])[H:10033])[H:10028])[H:10027].[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)CC(=O)Cc1ccccc1.[Na+]>>[H:20][O:10]CC.CCOC(=O)CC(=O)Cc1ccccc1.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-].CCO[C:11](=[O:10])[CH2:12][C:13](=O)Cc1ccccc1.[Na+]>>[H:20][O:10][C:11](=[CH2:12])OCC.CC[O-].CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].c1ccc(cc1)C[C+:13]=O.[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
849

---

[H:10026][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10025])[H:10024])[C:10008]([H:10022])([H:10023])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10021])[C:10001](=[O:10002])[O:10015][C:10016]([H:10029])([H:10030])[C:10017]([H:10031])([H:10032])[H:10033])[H:10028])[H:10027].[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)CC(=O)Cc1ccccc1.[Na+]>>[H:20][O:10]CC.CCOC(=O)CC(=O)Cc1ccccc1.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12](C(=O)Cc1ccccc1)[C:11](=[O:10])OCC.[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-].[Na+]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C(=O)Cc1ccccc1)OCC.CC[O-].CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
849

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CCOC(=O)CC(=O)[CH2:20][c:21]1ccccc1.[Na+]>>CC[O:10][CH2:20]C(=O)CC(=O)OCC.c1cc[c-:21]cc1.[Na+] 10=20;20,21=21
852

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].CCOC(=O)CC(=O)C[c:21]1cccc[cH:20]1.[Na+]>>CC[O:10][cH:20]1cccc[c-:21]1CC(=O)CC(=O)OCC.[Na+] 10=20;20,21=21
852

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t14\t2; 13\tpi\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1CC(=O)CC(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.[cH-:23]=cc=c([c:21]=[cH:22])CC(=O)CC(=O)OCC.[Na+] 10=20;20,21=21,22;22,23=23
852

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].CCOC(=O)CC(=O)Cc1[cH:21][cH:20]ccc1.[Na+]>>CC[O:10][cH:20]1[cH-:21]c(ccc1)CC(=O)CC(=O)OCC.[Na+] 10=20;20,21=21
852

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=O)[O:23]CC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC[O-:23].c1ccc(cc1)CC(=O)[CH:21]=[C:22]=O.[Na+] 10=20;20,21=21,22;22,23=23
852

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC[O-:10].C[CH2:21][O:20]C(=O)CC(=O)Cc1ccccc1.[Na+]>>C[CH2-:21].CC[O:10][O:20]C(=O)CC(=O)Cc1ccccc1.[Na+] 10=20;20,21=21
852

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '24\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][c:21]1ccccc1CC(=O)CC(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)CC(=O)Cc1cccc[c-:21]1.[Na+] 10=20;20,21=21
852

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)[CH2:11][c:10]1ccccc1)[C:22](=[O:23])OCC.CC[O-].[Na+]>>[H:20][c:10]1ccccc1.CC[O-].CCO[C:22](=[CH:21]C(=O)[CH2+:11])[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
852

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tpi\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C[c:10]1[cH:11]cccc1)[C:22](=[O:23])OCC.CC[O-].[Na+]>>[H:20][c:10](=cc=cc=[cH+:11])CC(=O)[CH:21]=[C:22]([O-:23])OCC.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
852

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1cc[cH:11][cH:10]c1)[C:22](=[O:23])OCC.CC[O-].[Na+]>>[H:20][cH:10]1cc(cc[cH+:11]1)CC(=O)[CH:21]=[C:22]([O-:23])OCC.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
852

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])[C:1](=[O:2])[C:3]([H:4])([H:21])[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tpi\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C[c:10]1[cH:11]cccc1)C(=O)OCC.CC[O-].[Na+]>>[H:20][c:10](=cc=cc=[cH+:11])C[C:22](=[CH:21]C(=O)OCC)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
855

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])[C:1](=[O:2])[C:3]([H:4])([H:21])[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C[c:10]1cccc[cH:11]1)C(=O)OCC.CC[O-].[Na+]>>[H:20][c:10]1(cccc[cH+:11]1)C[C:22](=[CH:21]C(=O)OCC)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
855

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])[C:1](=[O:2])[C:3]([H:4])([H:21])[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t19\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OCC.[CH3:10][CH2:11][O-].[Na+]>>[H:20][CH3:10].CCOC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[CH2+:11][O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
855

---

[H:10031][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10030])[H:10029])[C:10011]([H:10027])([H:10028])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10021])[C:10006](=[O:10007])[O:10008][C:10009]([H:10022])([H:10023])[C:10010]([H:10024])([H:10025])[H:10026])[H:10033])[H:10032].[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])[C:1](=[O:2])[C:3]([H:4])([H:21])[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OCC.CC[O-:10].CCOC(=O)CC(=O)Cc1ccccc1.[Na+]>>[H:20][O:10]CC.CCOC(=O)CC(=O)Cc1ccccc1.CCOC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OCC.CC[O-].CCO[C:11](=[O:10])[CH2:12][C:13](=O)Cc1ccccc1.[Na+]>>[H:20][O:10][C:11](=[CH2:12])OCC.CC[O-].CCOC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].c1ccc(cc1)C[C+:13]=O.[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
856

---

[H:10031][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10030])[H:10029])[C:10011]([H:10027])([H:10028])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10021])[C:10006](=[O:10007])[O:10008][C:10009]([H:10022])([H:10023])[C:10010]([H:10024])([H:10025])[H:10026])[H:10033])[H:10032].[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])[C:1](=[O:2])[C:3]([H:4])([H:21])[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OCC.CC[O-:10].CCOC(=O)CC(=O)Cc1ccccc1.[Na+]>>[H:20][O:10]CC.CCOC(=O)CC(=O)Cc1ccccc1.CCOC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10](C(=O)Cc1ccccc1)C(=O)OCC.[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OCC.CC[O-].[Na+]>>[H+:11].[H:20][CH:10](C(=O)Cc1ccccc1)C(=O)OCC.CC[O-].CCOC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
856

---

[H:10031][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10030])[H:10029])[C:10011]([H:10027])([H:10028])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10021])[C:10006](=[O:10007])[O:10008][C:10009]([H:10022])([H:10023])[C:10010]([H:10024])([H:10025])[H:10026])[H:10033])[H:10032].[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])[C:1](=[O:2])[C:3]([H:4])([H:21])[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OCC.CC[O-:10].CCOC(=O)CC(=O)Cc1ccccc1.[Na+]>>[H:20][O:10]CC.CCOC(=O)CC(=O)Cc1ccccc1.CCOC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C(=O)Cc1ccccc1)C(=O)OCC.[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OCC.CC[O-].[Na+]>>[H:10][H:20].CC[O-].CCOC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].CCOC(=O)[CH+:11]C(=O)Cc1ccccc1.[Na+] 10,11=10,20;20,21=21,22;22,23=23
856

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[H:23])/[O:2][H:4])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '3\tpi\t1\t2; 2\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > π^*_C=C > σ^*_O-H [H:23][O:22]/[C:21](=[CH:20]\C(=O)OC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H-:23].CC[O:10][CH:20]([C:21](=[O:22])Cc1ccccc1)C(=O)OC.[Na+] 10=20;20,21=21,22;22,23=23
857

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[H:23])/[O:2][H:4])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t14\t2; 15\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)C/C(=C/C(=O)OC)/O.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)/C=C(/C[c]1[cH-:23][cH:22][c:21]cc1)\O.[Na+] 10=20;20,21=21,22;22,23=23
857

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[H:23])/[O:2][H:4])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1)C/C(=C/C(=O)OC)/O.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)/C=C(/Cc1cc[c-:21]cc1)\O.[Na+] 10=20;20,21=21
857

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[H:23])/[O:2][H:4])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('7\tpi\t6\t2; 3\tsigma\t20\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13]/[C:12](=C(\Cc1ccccc1)/[O:21][H:20])/[C:11](=[O:10])OC.CC[O-].[Na+]>>[H+:13].[H:20][O:10][C:11](=[C:12]=C(Cc1ccccc1)[O-:21])OC.CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21
857

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[H:23])/[O:2][H:4])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('7\tpi\t6\t2; 8\tsp3\tNone\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > π_O=C > σ^*_H-O [H:20][O:21]/C(=C\[C:11](=[O:10])[O:12]C)/Cc1ccccc1.CC[O-].[Na+]>>[H:20][O:10][C:11](=[O+:12]C)/C=C(/Cc1ccccc1)\[O-:21].CC[O-].[Na+] 10,11=10,20;12=11;20,21=21
857

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[H:23])/[O:2][H:4])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('12\tpi\t13\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccc[cH:11][cH:10]1.CC[O-].[Na+]>>[H:20][cH:10]=c(c=cc=[cH+:11])C/C(=C/C(=O)OC)/[O-:21].CC[O-].[Na+] 10,11=10,20;20,21=21
857

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[H:23])/[O:2][H:4])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsigma\t18\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.C[CH2:11][O-:10].[Na+]>>[H:20][O-:10].C[CH2+:11].COC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10,11=10,20;20,21=21
857

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '2\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H-:21].CCOC(=O)/C=C(/Cc1ccccc1)\[O:20][O:10]CC.[Na+] 10=20;20,21=21
860

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t11\t2; 1\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](c1ccccc1)/[C:22](=C/C(=O)OCC)/[OH:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)C=[C:22]=[CH:21]c1ccccc1.[OH-:23].[Na+] 10=20;20,21=21,22;22,23=23
860

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].CCOC(=O)/C=[C:20](/[CH2:21]c1ccccc1)\O.[Na+]>>CC[O:10]/[C:20](=C\C(=O)OCC)/O.[CH2-:21]c1ccccc1.[Na+] 10=20;20,21=21
860

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '32\tsigma\t16\t2; 15\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)C/C(=C/C(=O)OCC)/O.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1c[cH-:23][cH:22][c:21]c1)\O.[Na+] 10=20;20,21=21,22;22,23=23
860

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('27\tsigma\t11\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](c1ccccc1)/C(=C/C(=O)OCC)/[O:21][H:20].CC[O-].[Na+]>>[H:10][H:20].CC[O-].CCOC(=O)/C=C(/[CH+:11]c1ccccc1)\[O-:21].[Na+] 10,11=10,20;20,21=21
860

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('30\tsigma\t14\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cccc(c1)C/C(=C/C(=O)OCC)/[O:21][H:20].CC[O-].[Na+]>>[H:10][H:20].CC[O-].CCOC(=O)/C=C(/Cc1ccc[c+:11]c1)\[O-:21].[Na+] 10,11=10,20;20,21=21
860

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('34\tsigma\t18\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C[O-].[H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.[Na+]>>[H:20][H:10].CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[CH2+:11]C[O-].[Na+] 10,11=10,20;20,21=21
860

---

[H:10031][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10030])[H:10029])[C:10011]([H:10027])([H:10028])/[C:10001](=[C:10003](\[H:10021])/[C:10006](=[O:10007])[O:10008][C:10009]([H:10022])([H:10023])[C:10010]([H:10024])([H:10025])[H:10026])/[O:10002][H:10004])[H:10033])[H:10032].[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('10003\tpi\t10001\t2; 10002\tsigma\t10004\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].CCOC(=O)/C=C(/Cc1ccccc1)\O.[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\O.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
σ_O-H > π_C=C > σ^*_H-O [H:13][O:12]/[C:11](=[CH:10]\C(=O)OCC)/Cc1ccccc1.[H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-].[Na+]>>[H+:13].[H:20][CH:10]([C:11](=[O:12])Cc1ccccc1)C(=O)OCC.CC[O-].CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10,11=10,20;12,13=11,12;20,21=21
862

---

[H:18][C:8](=[O:9])[C:7]([H:16])([H:17])[C:6]([H:14])([H:15])[C:1](=[O:2])[C:3]([H:4])([H:12])[H:13].[H:19][C:10]([H:20])([H:21])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCC=O.C[O-:10].[Na+]>>[H:20][O:10]C.[CH2:21]=[C:22](CCC=O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][C:21](=O)CCC=O.C[O-:10].[Na+]>>[CH3:20][O:10]C.C(C[C-:21]=O)C=O.[Na+] 10=20;20,21=21
863

---

[H:18][C:8](=[O:9])[C:7]([H:16])([H:17])[C:6]([H:14])([H:15])[C:1](=[O:2])[C:3]([H:4])([H:12])[H:13].[H:19][C:10]([H:20])([H:21])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsp2\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCC=O.C[O-:10].[Na+]>>[H:20][O:10]C.[CH2:21]=[C:22](CCC=O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCC=[O:10].C[O-].[Na+]>>[H:20][O+:10]=CCC[C:22](=[CH2:21])[O-:23].C[O-].[Na+] 10=20;20,21=21,22;22,23=23
863

---

[H:5][C:7](=[C:8]([C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1](=[O:2])[H:14])[O-:9])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[C:11](CC[CH:20]=[O:21])[O-:12]>>C1C[C:11](=[O:12])[CH2:10][CH:20]1[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH2:10]=[C:11]([CH2:20][CH2:21]C=O)[O-:12]>>[CH2-:21]C=O.[CH2:10]1[CH2:20][C:11]1=[O:12] 10,11=10,20;12=11;20,21=21
866

---

[H:5][C:7](=[C:8]([C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1](=[O:2])[H:14])[O-:9])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[C:11](CC[CH:20]=[O:21])[O-:12]>>C1C[C:11](=[O:12])[CH2:10][CH:20]1[O-:21] 10,11=10,20;12=11;20,21=21
π_C=C > π^*_C=O [CH2:10]=[C:11](CC[CH:20]=[O:21])[O-]>>C1C[C+:11]([CH2:10][CH:20]1[O-:21])[O-] 10,11=10,20;20,21=21
866

---

[H:15][C:3]1([C:4](=[O:5])[C:8]([C@@:9]([C:2]1([H:13])[H:14])([H:10])[O-:1])([H:17])[H:18])[H:16].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2; 8\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C1CC(=O)C[C@H]1[O-:10]>>[H:20][O:10][C@H]1CCC(=O)C1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1C(=O)CC[C@:21]1([H:20])[O-:10].[OH3+]>>[H-:23].[H:20][O:10][C@@:21]1=[CH:22]C(=O)CC1.[OH3+] 10=20;20,21=21,22;22,23=23
869

---

[H:15][C:3]1([C:4](=[O:5])[C:8]([C@@:9]([C:2]1([H:13])[H:14])([H:10])[O-:1])([H:17])[H:18])[H:16].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '17\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C1CC(=O)C[C@H]1[O-:10]>>[H:20][O:10][C@H]1CCC(=O)C1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1[C@H](CCC1=O)[O-:10].[OH3+]>>[H:20][O:10][C@H]1CCC(=O)[CH-:21]1.[OH3+] 10=20;20,21=21
869

---

[H:15][C:3]1([C:4](=[O:5])[C:8]([C@@:9]([C:2]1([H:13])[H:14])([H:10])[O-:1])([H:17])[H:18])[H:16].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C1CC(=O)C[C@H]1[O-:10]>>[H:20][O:10][C@H]1CCC(=O)C1.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH2:10]1[CH2:11]C(=O)C[C@H]1[O-]>>[H:20][CH2:10][C@@H](CC(=O)[CH2+:11])[O-].[OH2:21] 10,11=10,20;20,21=21
869

---

[H:16][C:9]1([C:1](=[O:2])[C:3]([C@@:6]([C:8]1([H:14])[H:15])([H:7])[O:10][H:18])([H:4])[H:13])[H:17].[H:19][C:11]([H:20])([H:21])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C@H](CC[C:22]1=[O:23])O.C[O-:10].[Na+]>>[H:20][O:10]C.C1C[C:22](=[CH:21][C@H]1O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][C@@:20]1(CCC(=O)C1)O.C[O-:10].[Na+]>>[H-:21].C[O:10][C@:20]1(CCC(=O)C1)O.[Na+] 10=20;20,21=21
872

---

[H:16][C:9]1([C:1](=[O:2])[C:3]([C@@:6]([C:8]1([H:14])[H:15])([H:7])[O:10][H:18])([H:4])[H:13])[H:17].[H:19][C:11]([H:20])([H:21])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C@H](CC[C:22]1=[O:23])O.C[O-:10].[Na+]>>[H:20][O:10]C.C1C[C:22](=[CH:21][C@H]1O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[O-:10].C1[CH2:20][C:21](=O)C[C@H]1O.[Na+]>>C[O:10][CH2:20]C[C@@H](C[C-:21]=O)O.[Na+] 10=20;20,21=21
872

---

[H:16][C:9]1([C:1](=[O:2])[C:3]([C@:6]([C:8]1([H:14])[H:15])([H:7])[O:10][H:18])([H:4])[H:13])[H:17].[H:19][C:11]([H:20])([H:21])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C@@H](CC[C:22]1=[O:23])O.C[O-:10].[Na+]>>[H:20][O:10]C.C1C[C:22](=[CH:21][C@@H]1O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C@@H]([CH2:11][CH2:10][C:22]1=[O:23])O.C[O-].[Na+]>>[H:20][CH2:10][C:22](=[CH:21][C@@H]([CH2+:11])O)[O-:23].C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
878

---

[H:4][C:3]([H:15])([H:16])[C:1](=[O:2])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[C:8](=[O:9])[O:10][C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[H:25].[H:26][C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCC(=O)OCC.C[O-:10].[Na+]>>[H:20][O:10]C.CCOC(=O)CC[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CCOC(=O)CC[C:21](=O)[CH3:20].C[O-:10].[Na+]>>CCOC(=O)CC[C-:21]=O.[CH3:20][O:10]C.[Na+] 10=20;20,21=21
881

---

[H:4][C:3]([H:15])([H:16])[C:1](=[O:2])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[C:8](=[O:9])[O:10][C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[H:25].[H:26][C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCC(=O)OCC.C[O-:10].[Na+]>>[H:20][O:10]C.CCOC(=O)CC[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C:11](=O)[O:10]CC.C[O-].[Na+]>>[H:20][O:10]CC.C[O-].[CH2:21]=[C:22](CC[C+:11]=O)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
881

---

[H:10004][C:10003]([H:10015])([H:10016])[C:10001](=[O:10002])[C:10006]([H:10017])([H:10018])[C:10007]([H:10019])([H:10020])[C:10008](=[O:10009])[O:10010][C:10011]([H:10021])([H:10022])[C:10012]([H:10023])([H:10024])[H:10025].[H:4][C:3]([H:15])([H:16])[C:1](=[O:2])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[C:8](=[O:9])[O:10][C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[H:25].[H:26][C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCC(=O)OCC.CCOC(=O)CCC(=O)C.C[O-:10].[Na+]>>[H:20][O:10]C.CCOC(=O)CCC(=O)C.CCOC(=O)CC[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C(=O)CCC(=O)OCC.[H:20][CH2:21][C:22](=[O:23])CCC(=O)OCC.C[O-].[Na+]>>[H:10][H:20].CCOC(=O)CC[C:22](=[CH2:21])[O-:23].CCOC(=O)CCC(=O)[CH2+:11].C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
883

---

[H:20][C:7](=[C:8]([C:10]([H:18])([H:19])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[O-:9])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '14\tsigma\t4\t2; 3\tsigma\t11\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CC[C:11](=[CH2:10])[O-:12]>>CCO[C:20]1(CC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])OC(=O)CC[C:11](=[CH2:10])[O-:12]>>[H-:23].[H:20][CH2:10][C:11](=[O:12])CCC(=O)O[CH:21]=[CH2:22] 10,11=10,20;12=11;20,21=21,22;22,23=23
884

---

[H:20][C:7](=[C:8]([C:10]([H:18])([H:19])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[O-:9])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tsigma\t10\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CC[C:11](=[CH2:10])[O-:12]>>CCO[C:20]1(CC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_C-C CCO[C:21](=[O:20])[CH2:22][CH2:23][C:11](=[CH2:10])[O-:12]>>CCO[C:21](=[CH2:22])[O:20][CH2:10][C:11](=[O:12])[CH2-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
884

---

[H:20][C:7](=[C:8]([C:10]([H:18])([H:19])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[O-:9])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t6\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CC[C:11](=[CH2:10])[O-:12]>>CCO[C:20]1(CC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O CCO[C:20](=[O:21])[CH2:11][CH2:10]C(=C)[O-]>>CCO[C:20]([CH2+:11])([CH2:10]C(=C)[O-])[O-:21] 10,11=10,20;20,21=21
884

---

[H:10020][C:10007](=[C:10008]([C:10010]([H:10018])([H:10019])[C:10006]([H:10016])([H:10017])[C:10001](=[O:10002])[O:10005][C:10004]([H:10014])([H:10015])[C:10003]([H:10011])([H:10012])[H:10013])[O-:10009])[H:10021].[H:20][C:7](=[C:8]([C:10]([H:18])([H:19])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[O-:9])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tsigma\t10010\t2')
n_O > π_C=C > π^*_C=O CCOC(=O)CCC(=C)[O-].CCO[C:20](=[O:21])CC[C:11](=[CH2:10])[O-:12]>>CCOC(=O)CCC(=C)[O-].CCO[C:20]1(CC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCOC(=O)C[CH2:21][C:20](=C)[O-].CCOC(=O)CC[C:11](=[CH2:10])[O-:12]>>CCOC(=O)C[CH2-:21].CCOC(=O)CC[C:11](=[O:12])[CH2:10][C:20](=C)[O-] 10,11=10,20;12=11;20,21=21
885

---

[H:18][C:7]1([C:8](=[O:9])[C:10]([C@@:1]([C:6]1([H:16])[H:17])([O-:2])[O:3][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t5\t2; 4\tsigma\t11\t2')
n_O > σ^*_C-O CC[O:21][C@:20]1(CCC(=O)C1)[O-:10]>>CC[O-:21].C1C[C@:20](=[O:10])CC1=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])O[C@]1(CCC(=O)C1)[O-:10]>>[H-:23].[H:20][O:10][C@@]1(CCC(=O)C1)O[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
887

---

[H:18][C:7]1([C:8](=[O:9])[C:10]([C@@:1]([C:6]1([H:16])[H:17])([O-:2])[O:3][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t20\t2')
n_O > σ^*_C-O CC[O:21][C@:20]1(CCC(=O)C1)[O-:10]>>CC[O-:21].C1C[C@:20](=[O:10])CC1=O 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1C(=O)CC[C@]1([O-:10])OCC>>[H-:21].CCO[C@@]12CCC(=O)[CH:20]1[O:10]2 10=20;20,21=21
887

---

[H:18][C:7]1([C:8](=[O:9])[C:10]([C@@:1]([C:6]1([H:16])[H:17])([O-:2])[O:3][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t7\t2')
n_O > σ^*_C-O CC[O:21][C@:20]1(CCC(=O)C1)[O-:10]>>CC[O-:21].C1C[C@:20](=[O:10])CC1=O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1C[C@](CC1=O)([O-:10])OCC>>[H:20][O:10][C@@]1(C[CH-:21]C(=O)C1)OCC 10=20;20,21=21
887

---

[H:18][C:7]1([C:8](=[O:9])[C:10]([C@@:1]([C:6]1([H:16])[H:17])([O-:2])[O:3][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20]1(CCC(=O)C1)[O-:10]>>CC[O-:21].C1C[C@:20](=[O:10])CC1=O 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10]1C(=O)CC[C@:20]1([O-])[O:21]CC>>[H+:11].CC[O-:21].C1CC(=O)[CH:10]=[C@:20]1[O-] 10,11=10,20;20,21=21
887

---

[H:10018][C:10007]1([C:10008](=[O:10009])[C:10010]([C@@:10001]([C:10006]1([H:10016])[H:10017])([O-:10002])[O:10003][C:10005]([H:10014])([H:10015])[C:10004]([H:10011])([H:10012])[H:10013])([H:10020])[H:10021])[H:10019].[H:18][C:7]1([C:8](=[O:9])[C:10]([C@@:1]([C:6]1([H:16])[H:17])([O-:2])[O:3][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@]1(CCC(=O)C1)[O-].CC[O:21][C@:20]1(CCC(=O)C1)[O-:10]>>CC[O-:21].CCO[C@]1(CCC(=O)C1)[O-].C1C[C@:20](=[O:10])CC1=O 10=20;20,21=21
n_O > σ^*_C-O CC[O:10][C@]1(CCC(=O)C1)[O-].CC[O:21][C@:20]1(CCC(=O)C1)[O-]>>CC[O-:21].CC[O+:10]([C@]1(CCC(=O)C1)[O-])[C@@:20]2(CCC(=O)C2)[O-] 10=20;20,21=21
889

---

[H:4][C:3]1([C:1](=[O:2])[C:9]([C:8]([C:6]1=[O:7])([H:13])[H:14])([H:15])[H:16])[H:12].[H:17][C:10]([H:18])([H:19])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC1=O.C[O-:10].[Na+]>>[H:20][O:10]C.C1CC(=O)[CH:21]=[C:22]1[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1C(=O)CCC1=O.C[O-:10].[Na+]>>[H-:21].C[O:10][CH:20]1C(=O)CCC1=O.[Na+] 10=20;20,21=21
890

---

[H:18][C:7]1([C:8](=[O:9])[C:10]([C@:1]([C:6]1([H:16])[H:17])([O-:2])[O:3][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t5\t2; 4\tsigma\t11\t2')
n_O > σ^*_C-O CC[O:21][C@@:20]1(CCC(=O)C1)[O-:10]>>CC[O-:21].C1C[C@@:20](=[O:10])CC1=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])O[C@@]1(CCC(=O)C1)[O-:10]>>[H-:23].[H:20][O:10][C@]1(CCC(=O)C1)O[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
893

---

[H:18][C:7]1([C:8](=[O:9])[C:10]([C@:1]([C:6]1([H:16])[H:17])([O-:2])[O:3][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t16\t2')
n_O > σ^*_C-O CC[O:21][C@@:20]1(CCC(=O)C1)[O-:10]>>CC[O-:21].C1C[C@@:20](=[O:10])CC1=O 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC(=O)C[C@]1([O-:10])OCC>>[H-:21].CCO[C@@]12CC(=O)C[CH:20]1[O:10]2 10=20;20,21=21
893

---

[H:18][C:7]1([C:8](=[O:9])[C:10]([C@:1]([C:6]1([H:16])[H:17])([O-:2])[O:3][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20]1(CCC(=O)C1)[O-:10]>>CC[O-:21].C1C[C@@:20](=[O:10])CC1=O 10=20;20,21=21
σ_C-C > σ^*_C-O CC[O:21][C@@:20]1([CH2:11][CH2:10]C(=O)C1)[O-]>>CC[O-:21].[CH2+:11][C@:20]1(CC(=O)[CH2:10]1)[O-] 10,11=10,20;20,21=21
893

---

[H:18][C:7]1([C:8](=[O:9])[C:10]([C@:1]([C:6]1([H:16])[H:17])([O-:2])[O:3][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20]1(CCC(=O)C1)[O-:10]>>CC[O-:21].C1C[C@@:20](=[O:10])CC1=O 10=20;20,21=21
σ_C-C > σ^*_C-O CC[O:21][C@@:20]1(C[CH2:10][C:11](=O)C1)[O-]>>CC[O-:21].[CH2:10]1C[C@:20]1(C[C+:11]=O)[O-] 10,11=10,20;20,21=21
893

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:6][C:1](=[O:2])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[C:9](=[O:10])[N:11]([C:12]([H:25])([H:26])[H:27])[C:13]([H:28])([H:29])[H:30].[H:31][C:14]([H:32])([H:33])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t16\t2')
n_O > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.C[O-:10].[Na+]>>CCO[C:20](CCC(=O)N(C)C)([O-:21])[O:10]C.[Na+] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]COC(=O)CCC(=O)N(C)C.C[O-:10].[Na+]>>[H-:21].CN(C)C(=O)CCC(=O)OC[CH2:20][O:10]C.[Na+] 10=20;20,21=21
896

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:6][C:1](=[O:2])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[C:9](=[O:10])[N:11]([C:12]([H:25])([H:26])[H:27])[C:13]([H:28])([H:29])[H:30].[H:31][C:14]([H:32])([H:33])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t25\t2')
n_O > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.C[O-:10].[Na+]>>CCO[C:20](CCC(=O)N(C)C)([O-:21])[O:10]C.[Na+] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]N(C)C(=O)CCC(=O)OCC.C[O-:10].[Na+]>>[H-:21].CCOC(=O)CCC(=O)N(C)[CH2:20][O:10]C.[Na+] 10=20;20,21=21
896

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:6][C:1](=[O:2])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[C:9](=[O:10])[N:11]([C:12]([H:25])([H:26])[H:27])[C:13]([H:28])([H:29])[H:30].[H:31][C:14]([H:32])([H:33])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tsigma\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.C[O-:10].[Na+]>>CCO[C:20](CCC(=O)N(C)C)([O-:21])[O:10]C.[Na+] 10=20;20,21=21
σ_N-C > π^*_C=O CCO[C:20](=[O:21])CC[C:11](=O)[N:10](C)C.C[O-].[Na+]>>CCO[C:20](CC[C+:11]=O)([N:10](C)C)[O-:21].C[O-].[Na+] 10,11=10,20;20,21=21
896

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:6][C:1](=[O:2])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[C:9](=[O:10])[N:11]([C:12]([H:25])([H:26])[H:27])[C:13]([H:28])([H:29])[H:30].[H:31][C:14]([H:32])([H:33])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.C[O-:10].[Na+]>>CCO[C:20](CCC(=O)N(C)C)([O-:21])[O:10]C.[Na+] 10=20;20,21=21
σ_C-N > π^*_C=O CCO[C:20](=[O:21])CCC(=O)[N:11]([CH3:10])C.C[O-].[Na+]>>CCO[C:20]([CH3:10])(CCC(=O)[N+:11]C)[O-:21].C[O-].[Na+] 10,11=10,20;20,21=21
896

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:6][C:1](=[O:2])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[C:9](=[O:10])[N:11]([C:12]([H:25])([H:26])[H:27])[C:13]([H:28])([H:29])[H:30].[H:31][C:14]([H:32])([H:33])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.C[O-:10].[Na+]>>CCO[C:20](CCC(=O)N(C)C)([O-:21])[O:10]C.[Na+] 10=20;20,21=21
σ_C-O > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.[CH3:10][O-:11].[Na+]>>CCO[C:20]([CH3:10])(CCC(=O)N(C)C)[O-:21].[O:11].[Na+] 10,11=10,20;20,21=21
896

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([O-:2])[O:13][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t5\t2; 4\tsigma\t15\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([O-:10])OC>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])O[C@](CCC(=O)N(C)C)([O-:10])OC>>[H-:23].[H:20][O:10][C@](CCC(=O)N(C)C)(OC)O[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
899

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([O-:2])[O:13][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t20\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([O-:10])OC>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CC(=O)N(C)C)[C@@]([O-:10])(OC)OCC>>[H-:21].CCO[C@@]1([CH:20]([O:10]1)CC(=O)N(C)C)OC 10=20;20,21=21
899

---

[H:10015][C:10004]([H:10016])([H:10017])[C:10005]([H:10018])([H:10019])[O:10006][C@:10001]([C:10007]([H:10020])([H:10021])[C:10008]([H:10022])([H:10023])[C:10009](=[O:10010])[N:10011]([C:10012]([H:10024])([H:10025])[H:10026])[C:10013]([H:10027])([H:10028])[H:10029])([O-:10002])[O:10003][C:10014]([H:10030])([H:10031])[H:10032].[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:6][C@:1]([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29])([O-:2])[O:3][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](CCC(=O)N(C)C)([O-])OC.CCO[C@:20](CCC(=O)N(C)C)([O-:10])[O:21]C>>CCO[C@:20](=[O:10])CCC(=O)N(C)C.CCO[C@](CCC(=O)N(C)C)([O-])OC.C[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O CCO[C@:11](CCC(=O)N(C)C)([O-])[O:10]C.CCO[C@:20](CCC(=O)N(C)C)([O-])[O:21]C>>CCO[C@+:11](CCC(=O)N(C)C)[O-].CCO[C@@:20](CCC(=O)N(C)C)([O-])[O:10]C.C[O-:21] 10,11=10,20;20,21=21
903

---

[H:10015][C:10004]([H:10016])([H:10017])[C:10005]([H:10018])([H:10019])[O:10006][C@:10001]([C:10007]([H:10020])([H:10021])[C:10008]([H:10022])([H:10023])[C:10009](=[O:10010])[N:10011]([C:10012]([H:10024])([H:10025])[H:10026])[C:10013]([H:10027])([H:10028])[H:10029])([O-:10002])[O:10003][C:10014]([H:10030])([H:10031])[H:10032].[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:6][C@:1]([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29])([O-:2])[O:3][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](CCC(=O)N(C)C)([O-])OC.CCO[C@:20](CCC(=O)N(C)C)([O-:10])[O:21]C>>CCO[C@:20](=[O:10])CCC(=O)N(C)C.CCO[C@](CCC(=O)N(C)C)([O-])OC.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CCO[C@](CCC(=O)N(C)C)([O-])[O:10]C.CCO[C@:20](CCC(=O)N(C)C)([O-])[O:21]C>>CCO[C@](CCC(=O)N(C)C)([O-])[O+:10](C)[C@:20](CCC(=O)N(C)C)([O-])OCC.C[O-:21] 10=20;20,21=21
903

---

[H:19][C:10]([H:20])([H:21])[N:9]([C:7](=[O:8])[C:6]([H:17])([H:18])[C:3]([H:4])([H:16])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[H:27])[C:11]([H:22])([H:23])[H:24].[H:28][C:14]([H:29])([H:30])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)C[CH:21]=[C:22]([O-:23])OC.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C CN(C)[C:21](=[O:20])CCC(=O)OC.C[O-:10].[Na+]>>CN(C)[C-:21](CCC(=O)OC)[O:20][O:10]C.[Na+] 10=20;20,21=21
904

---

[H:19][C:10]([H:20])([H:21])[N:9]([C:7](=[O:8])[C:6]([H:17])([H:18])[C:3]([H:4])([H:16])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[H:27])[C:11]([H:22])([H:23])[H:24].[H:28][C:14]([H:29])([H:30])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)C[CH:21]=[C:22]([O-:23])OC.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CN(C)C(=O)CC[C:20](=[O:21])OC.C[O-:10].[Na+]>>CN(C)C(=O)CC[C:20]([O-:21])(OC)[O:10]C.[Na+] 10=20;20,21=21
904

---

[H:47]/[C:7](=[C:8](/[O-:9])\[O:22][C:23]([H:48])([H:49])[H:50])/[C:21]([H:45])([H:46])[C:19](=[O:20])[N:17]([C:16]([H:39])([H:40])[H:41])[C:18]([H:42])([H:43])[H:44].[H:24][C:3]([H:25])([H:26])[C:4]([H:27])([H:28])[O:5][C:1](=[O:2])[C:6]([H:29])([H:30])[C:10]([H:31])([H:32])[C:11](=[O:12])[N:13]([C:14]([H:33])([H:34])[H:35])[C:15]([H:36])([H:37])[H:38]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.CN(C)C(=O)C/[CH:10]=[C:11](\[O-:12])/OC>>CCO[C:20](CCC(=O)N(C)C)([CH:10](CC(=O)N(C)C)[C:11](=[O:12])OC)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_O-C C[CH2:21][O:20]C(=O)CCC(=O)N(C)C.CN(C)C(=O)C/[CH:10]=[C:11](\[O-:12])/OC>>C[CH2-:21].CN(C)C(=O)CCC(=O)[O:20][CH:10](CC(=O)N(C)C)[C:11](=[O:12])OC 10,11=10,20;12=11;20,21=21
907

---

[H:47]/[C:7](=[C:8](/[O-:9])\[O:22][C:23]([H:48])([H:49])[H:50])/[C:21]([H:45])([H:46])[C:19](=[O:20])[N:17]([C:16]([H:39])([H:40])[H:41])[C:18]([H:42])([H:43])[H:44].[H:24][C:3]([H:25])([H:26])[C:4]([H:27])([H:28])[O:5][C:1](=[O:2])[C:6]([H:29])([H:30])[C:10]([H:31])([H:32])[C:11](=[O:12])[N:13]([C:14]([H:33])([H:34])[H:35])[C:15]([H:36])([H:37])[H:38]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '17\tsigma\t19\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.CN(C)C(=O)C/[CH:10]=[C:11](\[O-:12])/OC>>CCO[C:20](CCC(=O)N(C)C)([CH:10](CC(=O)N(C)C)[C:11](=[O:12])OC)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_N-C CCOC(=O)CCC(=O)N(C)C.C[N:20](C)[C:21](=O)C/[CH:10]=[C:11](\[O-:12])/OC>>CCOC(=O)CCC(=O)N(C)C.C[N:20](C)[CH:10](C[C-:21]=O)[C:11](=[O:12])OC 10,11=10,20;12=11;20,21=21
907

---

[H:47]/[C:7](=[C:8](/[O-:9])\[O:22][C:23]([H:48])([H:49])[H:50])/[C:21]([H:45])([H:46])[C:19](=[O:20])[N:17]([C:16]([H:39])([H:40])[H:41])[C:18]([H:42])([H:43])[H:44].[H:24][C:3]([H:25])([H:26])[C:4]([H:27])([H:28])[O:5][C:1](=[O:2])[C:6]([H:29])([H:30])[C:10]([H:31])([H:32])[C:11](=[O:12])[N:13]([C:14]([H:33])([H:34])[H:35])[C:15]([H:36])([H:37])[H:38]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '45\tsigma\t21\t2; 19\tsigma\t17\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.CN(C)C(=O)C/[CH:10]=[C:11](\[O-:12])/OC>>CCO[C:20](CCC(=O)N(C)C)([CH:10](CC(=O)N(C)C)[C:11](=[O:12])OC)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-N [H:20][CH:21](/[CH:10]=[C:11](\[O-:12])/OC)[C:22](=O)[N:23](C)C.CCOC(=O)CCC(=O)N(C)C>>[H:20][CH:10]([CH:21]=[C:22]=O)[C:11](=[O:12])OC.CCOC(=O)CCC(=O)N(C)C.C[N-:23]C 10,11=10,20;12=11;20,21=21,22;22,23=23
907

---

[H:47]/[C:7](=[C:8](/[O-:9])\[O:22][C:23]([H:48])([H:49])[H:50])/[C:21]([H:45])([H:46])[C:19](=[O:20])[N:17]([C:16]([H:39])([H:40])[H:41])[C:18]([H:42])([H:43])[H:44].[H:24][C:3]([H:25])([H:26])[C:4]([H:27])([H:28])[O:5][C:1](=[O:2])[C:6]([H:29])([H:30])[C:10]([H:31])([H:32])[C:11](=[O:12])[N:13]([C:14]([H:33])([H:34])[H:35])[C:15]([H:36])([H:37])[H:38]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('21\tsigma\t45\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.CN(C)C(=O)C/[CH:10]=[C:11](\[O-:12])/OC>>CCO[C:20](CCC(=O)N(C)C)([CH:10](CC(=O)N(C)C)[C:11](=[O:12])OC)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](/C=C(\[O-])/OC)C(=O)N(C)C.CCO[C:20](=[O:21])CCC(=O)N(C)C>>[H+:11].CCO[C:20](CCC(=O)N(C)C)([CH:10](/C=C(\[O-])/OC)C(=O)N(C)C)[O-:21] 10,11=10,20;20,21=21
907

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_C-C CCO[C@:20]([CH2:21]CC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CCO[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC.CN(C)C(=O)C[CH2-:21] 10=20;20,21=21
910

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '40\tsigma\t15\t2; 13\tsigma\t1\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([C@H:22](C(=O)OC)[C@:23](CCC(=O)N(C)C)([O-:10])OCC)C(=O)N(C)C>>[H:20][O:10][C@@-:23](CCC(=O)N(C)C)OCC.CN(C)C(=O)[CH:21]=[C@H:22]C(=O)OC 10=20;20,21=21,22;22,23=23
910

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t15\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_C-C CCO[C@](CCC(=O)N(C)C)([C@H:20]([CH2:21]C(=O)N(C)C)C(=O)OC)[O-:10]>>CCO[C@@]1([C@@H:20]([O:10]1)C(=O)OC)CCC(=O)N(C)C.CN(C)C(=O)[CH2-:21] 10=20;20,21=21
910

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '40\tsigma\t15\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]([C@H](C(=O)OC)[C@](CCC(=O)N(C)C)([O-:10])OCC)C(=O)N(C)C>>[H:20][O:10][C@@](CCC(=O)N(C)C)([C@H]([CH-:21]C(=O)N(C)C)C(=O)OC)OCC 10=20;20,21=21
910

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('21\tsigma\t13\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_C-C > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@H:11](CC(=O)N(C)C)[C:10](=O)OC)[O-]>>CC[O-:21].CN(C)C(=O)CC[C@@:20]([C@H+:11]CC(=O)N(C)C)([C:10](=O)OC)[O-] 10,11=10,20;20,21=21
910

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CN(C)C(=O)CC[C:21](=O)[C@H:20](CC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>CN(C)C(=O)CC[C-:21]=O.CN(C)C(=O)C[C@@H:20](C(=O)OC)[O:10]C.[Na+] 10=20;20,21=21
913

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]([CH2:22][C:23](=O)N(C)C)(C(=O)CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)[C-:23]=O.CN(C)C(=O)CCC(=O)[C@:21](=[CH2:22])C(=O)OC.[Na+] 10=20;20,21=21,22;22,23=23
913

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t10\t2; 9\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_N-C [H:20][CH2:21][N:22](C)[C:23](=O)C[C@@H](C(=O)CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.C[N:22]=[CH2:21].CN(C)C(=O)CCC(=O)[C@H](C[C-:23]=O)C(=O)OC.[Na+] 10=20;20,21=21,22;22,23=23
913

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]([C@@H](C(=O)CCC(=O)N(C)C)C(=O)OC)C(=O)N(C)C.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@H]([CH-:21]C(=O)N(C)C)C(=O)OC.[Na+] 10=20;20,21=21
913

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tpi\t7\t2; 9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_N-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21](C[C:11](=[O:10])[N:12]([CH3:13])C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-].[Na+]>>[H:20][O:10][C:11](=[N:12]C)C[C@@:21](=[C:22](CCC(=O)N(C)C)[O-:23])C(=O)OC.[CH3+:13].C[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
913

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tpi\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
π_C=O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)[C:10](=[O:11])OC.C[O-].[Na+]>>[H:20][C:10]([C@:21](=[C:22](CCC(=O)N(C)C)[O-:23])CC(=O)N(C)C)([O+:11])OC.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
913

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-N > σ^*_H-C > π^*_C=O [H:20][C@:21](C[C:10](=O)[N:11](C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][C:10](=O)C[C@:21](=[C:22]([O-:23])OC)C(=O)CCC(=O)N(C)C.C[N+:11]C.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
916

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:11](=[O:10])CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][O:10][C+:11](CCC(=O)N(C)C)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
916

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t12\t2; 14\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:11](=[O:10])[CH2:12][CH2:13]C(=O)N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][O:10][C:11](=[CH2:12])[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.CN(C)C(=O)[CH2+:13].C[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
916

---

[H:10037][C:10019]([H:10038])([H:10039])[N:10018]([C:10016](=[O:10017])[C:10015]([H:10035])([H:10036])[C:10014]([H:10033])([H:10034])[C:10012](=[O:10013])[C@@:10003]([H:10004])([C:10001](=[O:10002])[O:10021][C:10022]([H:10043])([H:10044])[H:10045])[C:10006]([H:10025])([H:10026])[C:10007](=[O:10008])[N:10009]([C:10010]([H:10027])([H:10028])[H:10029])[C:10011]([H:10030])([H:10031])[H:10032])[C:10020]([H:10040])([H:10041])[H:10042].[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10012\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.CN(C)C(=O)CCC(=O)[C@H](CC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@H](CC(=O)N(C)C)C(=O)OC.CN(C)C(=O)CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.CN(C)C(=O)CC[C:11](=O)[C@H:10](CC(=O)N(C)C)C(=O)OC.C[O-].[Na+]>>[H][C@:10]([H:20])(CC(=O)N(C)C)C(=O)OC.CN(C)C(=O)CC[C+:11]=O.CN(C)C(=O)CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
917

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CN(C)C(=O)CC[C:21](=[O:20])[C@H:22](CC(=O)N(C)C)[C:23](=O)OC.C[O-:10].[Na+]>>CN(C)C(=O)CC[C:21](=[C@H:22]CC(=O)N(C)C)[O:20][O:10]C.CO[C-:23]=O.[Na+] 10=20;20,21=21,22;22,23=23
918

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CN(C)C(=O)CCC(=O)[C@H:23]([CH2:22][C:21](=[O:20])N(C)C)C(=O)OC.C[O-:10].[Na+]>>CN(C)[C:21](=[CH2:22])[O:20][O:10]C.CN(C)C(=O)CCC(=O)[C@H-:23]C(=O)OC.[Na+] 10=20;20,21=21,22;22,23=23
918

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t36\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](CC(=O)N(C)C)C(=O)[C@H](CC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H-:21].CN(C)C(=O)C[C@@H](C(=O)[CH:20](CC(=O)N(C)C)[O:10]C)C(=O)OC.[Na+] 10=20;20,21=21
918

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CN(C)[C:20](=O)[CH2:21]CC(=O)[C@H](CC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>CN(C)C(=O)C[C@@H](C(=O)C[CH2-:21])C(=O)OC.CN(C)[C:20](=O)[O:10]C.[Na+] 10=20;20,21=21
918

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tpi\t7\t2; 9\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_N > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21](C[C:11](=[O:10])[N:12](C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-].[Na+]>>[H:20][O:10][C:11](=[N+:12](C)C)C[C@@:21](=[C:22](CCC(=O)N(C)C)[O-:23])C(=O)OC.C[O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
918

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)[C:11](=[O:10])OC.C[O-].[Na+]>>[H:20][O:10][C+:11]([C@:21](=[C:22](CCC(=O)N(C)C)[O-:23])CC(=O)N(C)C)OC.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
918

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tpi\t18\t2; 20\tsigma\t21\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_N-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CC[C:11](=[O:10])[N:12]([CH3:13])C)C(=O)OC.C[O-].[Na+]>>[H:20][O:10][C:11](=[N:12]C)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[CH3+:13].C[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
918

---

[H:10040][C:10021]([H:10041])([H:10042])[N:10020]([C:10018](=[O:10019])[C:10017]([H:10038])([H:10039])[C:10016]([H:10036])([H:10037])[C:10001](=[O:10002])[C@@:10003]([H:10004])([C:10012](=[O:10013])[O:10014][C:10015]([H:10033])([H:10034])[H:10035])[C:10006]([H:10025])([H:10026])[C:10007](=[O:10008])[N:10009]([C:10010]([H:10027])([H:10028])[H:10029])[C:10011]([H:10030])([H:10031])[H:10032])[C:10022]([H:10043])([H:10044])[H:10045].[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10012\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.CN(C)C(=O)CCC(=O)[C@H](CC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@H](CC(=O)N(C)C)C(=O)OC.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.CN(C)C(=O)CC[C:11](=[O:10])[C@H:12](CC(=O)N(C)C)[C:13](=O)OC.C[O-].[Na+]>>[H:20][O:10][C:11](=[C@H:12]CC(=O)N(C)C)CCC(=O)N(C)C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].C[O-].CO[C+:13]=O.[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
920

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]([CH2:10][C:11](=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][CH2:10][C@:21](=[C:22]([O-:23])OC)C(=O)CCC(=O)N(C)C.CN(C)[C+:11]=O.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
921

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tpi\t7\t2; 9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_N-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21](C[C:11](=[O:10])[N:12]([CH3:13])C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][O:10][C:11](=[N:12]C)C[C@:21](=[C:22]([O-:23])OC)C(=O)CCC(=O)N(C)C.[CH3+:13].C[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
921

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t12\t2; 14\tsigma\t33\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12](CC(=O)N(C)C)[C:11](=[O:10])[C@:21]([H:20])(CC(=O)N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H+:13].[H:20][O:10][C:11](=[CH:12]CC(=O)N(C)C)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.C[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
921

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tsp2\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=[O:10])N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][O+:10]=C(CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C)N(C)C.C[O-].[Na+] 10=20;20,21=21,22;22,23=23
921

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_C-O C[CH2:20][O:21][C@@](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>C[CH2:20][O:10][C@](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:21] 10=20;20,21=21
923

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '32\tsigma\t7\t2; 6\tsigma\t30\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]([CH:22]([H:23])[C@]([C@H](CC(=O)N(C)C)C(=O)OC)([O-:10])OCC)C(=O)N(C)C>>[H-:23].[H:20][O:10][C@]([CH:22]=[CH:21]C(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)OCC 10=20;20,21=21,22;22,23=23
923

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t10\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_C-N CCO[C@@](CC[C:20](=O)[N:21](C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CCO[C@@]1(CC[C:20](=O)[O:10]1)[C@H](CC(=O)N(C)C)C(=O)OC.C[N-:21]C 10=20;20,21=21
923

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tsigma\t18\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_C-N CCO[C@@](CCC(=O)N(C)C)([C@H](CC(=O)[N:21]([CH3:20])C)C(=O)OC)[O-:10]>>CCO[C@@](CCC(=O)N(C)C)([C@H](CC(=O)[N-:21]C)C(=O)OC)[O:10][CH3:20] 10=20;20,21=21
923

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t13\t2; 21\tsigma\t23\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=O)[O:23]C)[C@@](CCC(=O)N(C)C)([O-:10])OCC>>[H:20][O:10][C@](CCC(=O)N(C)C)([C@@:21](=[C:22]=O)CC(=O)N(C)C)OCC.C[O-:23] 10=20;20,21=21,22;22,23=23
923

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t28\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C)[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-]>>[H+:11].C[CH:10]([C@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-])[O-:21] 10,11=10,20;20,21=21
923

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2; 7\tsigma\t32\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-O [H:13][CH:12](C[C@:20]([C@H](CC(=O)N(C)C)C(=O)OC)([O-])[O:21]CC)[C:11](=[O:10])N(C)C>>[H+:13].CC[O-:21].CN(C)[C:11]1=[CH:12]C[C@@:20]([O:10]1)([C@H](CC(=O)N(C)C)C(=O)OC)[O-] 10,11=10,20;12,13=11,12;20,21=21
923

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2; 10\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_N-C > π_O=C > σ^*_C-O CC[O:21][C@@:20](CC[C:11](=[O:10])[N:12]([CH3:13])C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-]>>[CH3+:13].CC[O-:21].C[N:12]=[C:11]1CC[C@@:20]([O:10]1)([C@H](CC(=O)N(C)C)C(=O)OC)[O-] 10,11=10,20;12,13=11,12;20,21=21
923

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2; 10\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_N > π_O=C > σ^*_C-O CC[O:21][C@@:20](CC[C:11](=[O:10])[N:12](C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-]>>CC[O-:21].CN(C)C(=O)C[C@H](C(=O)OC)[C@:20]1(CC[C:11](=[N+:12](C)C)[O:10]1)[O-] 10,11=10,20;12=11;20,21=21
923

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_C-C > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H:10]([CH2:11]C(=O)N(C)C)C(=O)OC)[O-]>>CC[O-:21].CN(C)C(=O)[CH2+:11].CN(C)C(=O)CC[C@@:20](=[C@H:10]C(=O)OC)[O-] 10,11=10,20;20,21=21
923

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('18\tsigma\t19\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_N-C > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)[N:10]([CH3:11])C)C(=O)OC)[O-]>>[CH3+:11].CC[O-:21].C[N:10]1C(=O)C[C@@H]([C@:20]1(CCC(=O)N(C)C)[O-])C(=O)OC 10,11=10,20;20,21=21
923

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('17\tpi\t16\t2; 18\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_N > π_O=C > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](C[C:11](=[O:10])[N:12](C)C)C(=O)OC)[O-]>>CC[O-:21].CN(C)C(=O)CC[C@@:20]1([C@H](C[C:11](=[N+:12](C)C)[O:10]1)C(=O)OC)[O-] 10,11=10,20;12=11;20,21=21
923

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('21\tpi\t22\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
π_C=O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)[C:10](=[O:11])OC)[O-]>>CC[O-:21].CN(C)C(=O)CC[C@@:20]1([C@@H]([C:10]1([O+:11])OC)CC(=O)N(C)C)[O-] 10,11=10,20;20,21=21
923

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('24\tsigma\t23\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_C-O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)[O:11][CH3:10])[O-]>>CC[O-:21].[CH3:10][C@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)[O+:11])[O-] 10,11=10,20;20,21=21
923

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tpi\t21\t2; 13\tsigma\t15\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO[C@](CCC(=O)N(C)C)([C@@H:22]([CH2:23]C(=O)N(C)C)[C:21](=[O:20])OC)[O-:10]>>CCO[C@@]1([C@@H:22]=[C:21]([O:20][O:10]1)OC)CCC(=O)N(C)C.CN(C)C(=O)[CH2-:23] 10=20;20,21=21,22;22,23=23
926

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '40\tsigma\t15\t2; 16\tpi\t17\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@@H](C(=O)OC)[C@](CCC(=O)N(C)C)([O-:10])OCC)[C:22](=[O:23])N(C)C>>[H:20][O:10][C@@](CCC(=O)N(C)C)([C@@H]([CH:21]=[C:22](N(C)C)[O-:23])C(=O)OC)OCC 10=20;20,21=21,22;22,23=23
926

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t16\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_N-C CCO[C@](CCC(=O)N(C)C)([C@@H](C[C:21](=O)[N:20](C)C)C(=O)OC)[O-:10]>>CCO[C@](CCC(=O)N(C)C)([C@@H](C[C-:21]=O)C(=O)OC)[O:10][N:20](C)C 10=20;20,21=21
926

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t13\t2; 21\tsigma\t23\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@:21](CC(=O)N(C)C)([C:22](=O)[O:23]C)[C@](CCC(=O)N(C)C)([O-:10])OCC>>[H:20][O:10][C@@](CCC(=O)N(C)C)([C@:21](=[C:22]=O)CC(=O)N(C)C)OCC.C[O-:23] 10=20;20,21=21,22;22,23=23
926

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tpi\t21\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > π^*_O=C CCO[C@](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)[C:21](=[O:20])OC)[O-:10]>>CCO[C@@]1([C@H]([C-:21]([O:20][O:10]1)OC)CC(=O)N(C)C)CCC(=O)N(C)C 10=20;20,21=21
926

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '25\tsigma\t4\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]CO[C@](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>[H:20][O:10][C@@](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)OC[CH2-:21] 10=20;20,21=21
926

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_C-C > σ^*_C-O CC[O:21][C@:20]([CH2:10][CH2:11]C(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-]>>CC[O-:21].CN(C)C(=O)[CH2+:11].CN(C)C(=O)C[C@H]([C@@:20](=[CH2:10])[O-])C(=O)OC 10,11=10,20;20,21=21
926

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '33\tsigma\t15\t2; 14\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_O-C [H:20][CH2:21][O:22][C:23](=O)[C@H](CC(=O)N(C)C)C(=O)CCC(=O)N(C)C.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@@H](CC(=O)N(C)C)[C-:23]=O.[CH2:21]=[O:22].[Na+] 10=20;20,21=21,22;22,23=23
929

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CN(C)C(=O)CC[C:20](=[O:21])[C@@H](CC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>CN(C)C(=O)CC[C:20]([C@@H](CC(=O)N(C)C)C(=O)OC)([O-:21])[O:10]C.[Na+] 10=20;20,21=21
929

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 16\tsigma\t36\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22](CC(=O)N(C)C)[C:21](=[O:20])[C@@H](CC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H-:23].CN(C)C(=O)C[CH:22]=[C:21]([C@@H](CC(=O)N(C)C)C(=O)OC)[O:20][O:10]C.[Na+] 10=20;20,21=21,22;22,23=23
929

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CN(C)[C:20](=O)[CH2:21]CC(=O)[C@@H](CC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>CN(C)C(=O)C[C@H](C(=O)C[CH2-:21])C(=O)OC.CN(C)[C:20](=O)[O:10]C.[Na+] 10=20;20,21=21
929

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tpi\t19\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
π_C=O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CC[C:10](=[O:11])N(C)C)C(=O)OC.C[O-].[Na+]>>[H:20][C:10](CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23])(N(C)C)[O+:11].C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
929

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tsp2\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=[O:10])N(C)C)C(=O)OC.C[O-].[Na+]>>[H:20][O+:10]=C(CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23])N(C)C.C[O-].[Na+] 10=20;20,21=21,22;22,23=23
929

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('36\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](CC(=O)N(C)C)[C:22](=[O:23])[C@@:21]([H:20])(CC(=O)N(C)C)C(=O)OC.C[O-].[Na+]>>[H:10][H:20].CN(C)C(=O)C[CH+:11][C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
929

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tpi\t7\t2; 9\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
n_N > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C[C:11](=[O:10])[N:12](C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][O:10][C:11](=[N+:12](C)C)C[C@@:21](=[C:22]([O-:23])OC)C(=O)CCC(=O)N(C)C.C[O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
932

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tpi\t16\t2; 15\tsigma\t35\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12](CC(=O)[C@@:21]([H:20])(CC(=O)N(C)C)[C:22](=[O:23])OC)[C:11](=[O:10])N(C)C.C[O-].[Na+]>>[H+:13].[H:20][O:10][C:11](=[CH:12]CC(=O)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C)N(C)C.C[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
932

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_N-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CC[C:11](=O)[N:10](C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][N:10](C)C.CN(C)C(=O)C[C@@:21](=[C:22]([O-:23])OC)C(=O)CC[C+:11]=O.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
932

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@@-:21](CC(=O)N(C)C)C(=O)OC.[Na+] 10=20;20,21=21
934

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '36\tsigma\t16\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](CC(=O)N(C)C)[C:22](=O)[C@@H:23](CC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)C[C@H-:23]C(=O)OC.CN(C)C(=O)C[CH:21]=[C:22]=O.[Na+] 10=20;20,21=21,22;22,23=23
934

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t20\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-N > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CC[C:10](=O)[N:11](C)C)C(=O)OC.C[O-].[Na+]>>[H:20][C:10](=O)CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].C[N+:11]C.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
934

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('36\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](CC(=O)N(C)C)[C:22](=[O:23])[C@@:21]([H:20])(CC(=O)N(C)C)C(=O)OC.C[O-].[Na+]>>[H:10][H:20].CN(C)C(=O)C[CH+:11][C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
934

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_N-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)[N:10]([CH3:11])C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][N:10](C)C(=O)C[C@@:21](=[C:22]([O-:23])OC)C(=O)CCC(=O)N(C)C.[CH3+:11].C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
937

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)[CH2:11][CH2:10]C(=O)N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][CH2:10]C(=O)N(C)C.CN(C)C(=O)C[C@@:21](=[C:22]([O-:23])OC)C(=O)[CH2+:11].C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
937

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-N > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CC[C:10](=O)[N:11](C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][C:10](=O)CCC(=O)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.C[N+:11]C.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
937

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tpi\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CC[C:11](=[O:10])N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][O:10][C+:11](CCC(=O)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C)N(C)C.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
937

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t30\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CC(=O)N(C)C)[C@]([C@@H](CC(=O)N(C)C)C(=O)OC)([O-:10])OCC>>[H-:21].CCO[C@@]1([CH:20]([O:10]1)CC(=O)N(C)C)[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
939

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@](C[CH2:20][C:21](=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CCO[C@@]1(C[CH2:20][O:10]1)[C@@H](CC(=O)N(C)C)C(=O)OC.CN(C)[C-:21]=O 10=20;20,21=21
939

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '40\tsigma\t15\t2; 13\tsigma\t1\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([C@@H:22](C(=O)OC)[C@@:23](CCC(=O)N(C)C)([O-:10])OCC)C(=O)N(C)C>>[H:20][O:10][C@-:23](CCC(=O)N(C)C)OCC.CN(C)C(=O)[CH:21]=[C@@H:22]C(=O)OC 10=20;20,21=21,22;22,23=23
939

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t13\t2; 21\tpi\t22\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])OC)[C@@](CCC(=O)N(C)C)([O-:10])OCC>>[H:20][O:10][C@](CCC(=O)N(C)C)([C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C)OCC 10=20;20,21=21,22;22,23=23
939

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '30\tsigma\t6\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CC(=O)N(C)C)[C@]([C@@H](CC(=O)N(C)C)C(=O)OC)([O-:10])OCC>>[H:20][O:10][C@]([CH-:21]CC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)OCC 10=20;20,21=21
939

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2; 7\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_C-C > π_O=C > σ^*_C-O CC[O:21][C@@:20]([CH2:13][CH2:12][C:11](=[O:10])N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-]>>CC[O-:21].CN(C)[C:11](=[CH2:12])[O:10][C@:20]([CH2+:13])([C@@H](CC(=O)N(C)C)C(=O)OC)[O-] 10,11=10,20;12,13=11,12;20,21=21
939

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
π_C=O > σ^*_C-O CC[O:21][C@@:20](CC[C:10](=[O:11])N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-]>>CC[O-:21].CN(C)C(=O)C[C@@H](C(=O)OC)[C@:20]1(CC[C:10]1(N(C)C)[O+:11])[O-] 10,11=10,20;20,21=21
939

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('19\tsigma\t42\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10]N(C)C(=O)C[C@@H](C(=O)OC)[C@@:20](CCC(=O)N(C)C)([O-])[O:21]CC>>[H+:11].CC[O-:21].CN1[CH2:10][C@@:20]([C@@H](CC1=O)C(=O)OC)(CCC(=O)N(C)C)[O-] 10,11=10,20;20,21=21
939

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('32\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C[C@:20]([C@@H](CC(=O)N(C)C)C(=O)OC)([O-])[O:21]CC)C(=O)N(C)C>>[H:10][C@:20](C[CH+:11]C(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-].CC[O-:21] 10,11=10,20;20,21=21
939

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([O-:2])[O:13][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t7\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([O-:10])OC>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C[C@]([O-:10])(OC)OCC)C(=O)N(C)C>>[H:20][O:10][C@@](C[CH-:21]C(=O)N(C)C)(OC)OCC 10=20;20,21=21
942

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([O-:2])[O:13][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([O-:10])OC>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])OC 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C)[O:21][C@@:20](CCC(=O)N(C)C)([O-])OC>>[H+:11].C[CH:10]([C@:20](CCC(=O)N(C)C)([O-])OC)[O-:21] 10,11=10,20;20,21=21
942

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([O-:2])[O:13][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([O-:10])OC>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])OC 10=20;20,21=21
σ_O-C > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([O-])[O:10][CH3:11]>>[CH3+:11].CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[O-] 10,11=10,20;20,21=21
942

---

[H:10015][C:10004]([H:10016])([H:10017])[C:10005]([H:10018])([H:10019])[O:10003][C@@:10001]([C:10006]([H:10020])([H:10021])[C:10007]([H:10022])([H:10023])[C:10008](=[O:10009])[N:10010]([C:10011]([H:10024])([H:10025])[H:10026])[C:10012]([H:10027])([H:10028])[H:10029])([O-:10002])[O:10013][C:10014]([H:10030])([H:10031])[H:10032].[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([O-:2])[O:13][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](CCC(=O)N(C)C)([O-])OC.CC[O:21][C@@:20](CCC(=O)N(C)C)([O-:10])OC>>CC[O-:21].CCO[C@@](CCC(=O)N(C)C)([O-])OC.CN(C)C(=O)CC[C@@:20](=[O:10])OC 10=20;20,21=21
σ_C-O > σ^*_C-O CCO[C@@:10](CCC(=O)N(C)C)([O-:11])OC.CC[O:21][C@@:20](CCC(=O)N(C)C)([O-])OC>>CC[O-:21].CCO[C@:10](CCC(=O)N(C)C)([C@:20](CCC(=O)N(C)C)([O-])OC)OC.[O:11] 10,11=10,20;20,21=21
944

---

[H:11][C:1](=[O:2])[C:3]([H:4])([H:9])[H:10].[H:12][C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[O-:5].[Na+:8]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[CH:22][O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][CH:21]=[O:20].CC[O-:10].[Na+]>>[H-:23].CC[O:10][O:20][CH:21]=[CH2:22].[Na+] 10=20;20,21=21,22;22,23=23
950

---

[H:11][C:1](=[O:2])[C:3]([H:4])([H:9])[H:10].[H:12][C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[O-:5].[Na+:8]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\ts\tNone\t0')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[CH:22][O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > p_Na CC[O-:10].CC=O.[Na+:20]>>CC[O:10][Na:20].CC=O 10=20
950

---

[H:11][C:1](=[O:2])[C:3]([H:4])([H:9])[H:10].[H:12][C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[O-:5].[Na+:8]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[CH:22][O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].C[CH2:10][O-:11].[Na+]>>[H:20][CH2:10]C.[CH2:21]=[CH:22][O-:23].[O:11].[Na+] 10,11=10,20;20,21=21,22;22,23=23
950

---

[H:10011][C:10001](=[O:10002])[C:10003]([H:10004])([H:10009])[H:10010].[H:11][C:1](=[O:2])[C:3]([H:4])([H:9])[H:10].[H:12][C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[O-:5].[Na+:8]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-:10].CC=O.[Na+]>>[H:20][O:10]CC.CC=O.[CH2:21]=[CH:22][O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-].[CH3:10][CH:11]=O.[Na+]>>[H:20][CH3:10].CC[O-].[CH2:21]=[CH:22][O-:23].[CH+:11]=O.[Na+] 10,11=10,20;20,21=21,22;22,23=23
952

---

[H:10011][C:10001](=[O:10002])[C:10003]([H:10004])([H:10009])[H:10010].[H:11][C:1](=[O:2])[C:3]([H:4])([H:9])[H:10].[H:12][C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[O-:5].[Na+:8]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-:10].CC=O.[Na+]>>[H:20][O:10]CC.CC=O.[CH2:21]=[CH:22][O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH2:12][CH:11]=[O:10].[H:20][CH2:21][CH:22]=[O:23].CC[O-].[Na+]>>[H+:13].[H:20][O:10][CH:11]=[CH2:12].CC[O-].[CH2:21]=[CH:22][O-:23].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
952

---

[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH2:21]C=O.[CH2:10]=[CH:11][O-:12]>>[H:20][CH2:10][CH:11]=[O:12].[CH2-:21]C=O 10,11=10,20;12=11;20,21=21
953

---

[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][CH:20]=[O:21].C=C[O-]>>[H:10][CH:20]([CH2+:11])[O-:21].C=C[O-] 10,11=10,20;20,21=21
953

---

[H:10011][C:10007](=[C:10008]([H:10013])[O-:10009])[H:10012].[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].C=C[O-].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21].C=C[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O CC=O.C=[CH:20][O-:21].[CH2:10]=[CH:11][O-:12]>>CC=O.C=[CH:20][CH2:10][CH:11]=[O:12].[O-2:21] 10,11=10,20;12=11;20,21=21
954

---

[H:17][C:8](=[O:9])[C:5]([H:15])([H:16])[C@@:3]([H:4])([C:2]([H:12])([H:13])[H:14])[O-:1].[H:6][O+:7]([H:10])[H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tpi\t8\t2; 5\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]([CH:21]=[O:20])[C@@H](C)[O-:10].[OH3+]>>[H-:23].C[C@@H]1[CH:22]=[CH:21][O:20][O:10]1.[OH3+] 10=20;20,21=21,22;22,23=23
956

---

[H:17][C:8](=[O:9])[C:5]([H:15])([H:16])[C@@:3]([H:4])([C:2]([H:12])([H:13])[H:14])[O-:1].[H:6][O+:7]([H:10])[H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@H](CC=O)[O-:10].[OH3+]>>[H:20][O:10][C@H]([CH2-:21])CC=O.[OH3+] 10=20;20,21=21
956

---

[H:17][C:8](=[O:9])[C:5]([H:15])([H:16])[C@:3]([H:4])([C:2]([H:12])([H:13])[H:14])[O-:1].[H:6][O+:7]([H:10])[H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](C)CC=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@H:20]([CH2:21]C=O)[O-:10].[OH3+]>>C[C@H:20]=[O:10].[CH2-:21]C=O.[OH3+] 10=20;20,21=21
959

---

[H:17][C:8](=[O:9])[C:5]([H:15])([H:16])[C@:3]([H:4])([C:2]([H:12])([H:13])[H:14])[O-:1].[H:6][O+:7]([H:10])[H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '17\tsigma\t8\t2; 5\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](C)CC=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]([C@H](C)[O-:10])[C:21](=O)[H:20].[OH3+]>>[H-:23].[H:20][O:10][C@@H](C)[CH:22]=[C:21]=O.[OH3+] 10=20;20,21=21,22;22,23=23
959

---

[H:10004][C:10003]([H:10010])([H:10011])[C:10001](=[O:10002])[C:10006]([H:10012])([H:10013])[H:10014].[H:4][C:3]([H:10])([H:11])[C:1](=[O:2])[C:6]([H:12])([H:13])[H:14].[H:15][C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[O-:5].[Na+:9]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC[O-:10].CC(=O)C.[Na+]>>[H:20][O:10]CC.CC(=O)C.C[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH2:10]C(=O)C.[H:20][CH2:21][C:22](=[O:23])C.CC[O-].[Na+]>>[H+:11].[H:20][CH2:10]C(=O)C.CC[O-].C[C:22](=[CH2:21])[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
964

---

[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '6\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])C.C[C:11](=[CH2:10])[O-:12]>>C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.C[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])C.C[C:22](=[CH2:21])[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
965

---

[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t18\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])C.C[C:11](=[CH2:10])[O-:12]>>C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]=C(C)[O-].C[C:20](=[O:21])C>>[H+:11].CC(=[CH:10][C:20](C)(C)[O-:21])[O-] 10,11=10,20;20,21=21
965

---

[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])C.C[C:11](=[CH2:10])[O-:12]>>C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][C:20](=[O:21])C.CC(=C)[O-]>>[H:10][C:20](C)([CH2+:11])[O-:21].CC(=C)[O-] 10,11=10,20;20,21=21
965

---

[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:10006][C:10003]([H:10010])([H:10011])[C:10001](=[O:10002])[C:10004]([H:10012])([H:10013])[H:10014].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10003\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC(=O)C.C[C:20](=[O:21])C.C[C:11](=[CH2:10])[O-:12]>>CC(=O)C.C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O [CH3:11][C:10](=O)C.C[C:20](=[O:21])C.CC(=C)[O-]>>[CH3+:11].CC(=C)[O-].C[C:10](=O)[C:20](C)(C)[O-:21] 10,11=10,20;20,21=21
967

---

[H:13][C:2]([H:14])([H:15])[C:3](=[O:4])[C:5]([H:16])([H:17])[C:8]([C:9]([H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O-:1].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tsigma\t10\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22]([CH3:23])(CC(=O)C)[O-:10].[OH3+]>>[H:20][O:10][C:22](=[CH2:21])CC(=O)C.[CH3-:23].[OH3+] 10=20;20,21=21,22;22,23=23
968

---

[H:13][C:2]([H:14])([H:15])[C:3](=[O:4])[C:5]([H:16])([H:17])[C:8]([C:9]([H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O-:1].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:10][C:11](=O)CC(C)(C)[O-]>>[H:20][CH3:10].CC(C)(C[C+:11]=O)[O-].[OH2:21] 10,11=10,20;20,21=21
968

---

[H:13][C:2]([H:14])([H:15])[C:3](=[O:4])[C:5]([H:16])([H:17])[C:8]([C:9]([H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O-:1].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('4\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].CC(=[O:10])CC(C)(C)[O-]>>[H:20][O+:10]=C(C)CC(C)(C)[O-].[OH2:21] 10=20;20,21=21
968

---

[H:15][C:6]([H:16])([H:17])[C:1](=[O:2])[O:7][C:8]([H:18])([H:19])[H:20].[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[O-:5].[Na+:9]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\ts\tNone\t0')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])OC.[Na+]>>CC[O:10][C:20](C)([O-:21])OC.[Na+] 10=20;20,21=21
n_O > p_Na CC[O-:10].CC(=O)OC.[Na+:20]>>CC[O:10][Na:20].CC(=O)OC 10=20
971

---

[H:15][C:6]([H:16])([H:17])[C:1](=[O:2])[O:7][C:8]([H:18])([H:19])[H:20].[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[O-:5].[Na+:9]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('15\tsigma\t6\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])OC.[Na+]>>CC[O:10][C:20](C)([O-:21])OC.[Na+] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][C:20](=[O:21])OC.CC[O-].[Na+]>>[H:10][C:20]([CH2+:11])([O-:21])OC.CC[O-].[Na+] 10,11=10,20;20,21=21
971

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:6][C@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[O:3][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C>>CCO[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@@:20]([O-])([O:21]C)OCC>>[H:10][C@:20]([CH2+:11])([O-])OCC.C[O-:21] 10,11=10,20;20,21=21
977

---

[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[O:6][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C(=O)OCC.CC[O-:10].[Na+]>>[H-:21].CC[O:10][CH2:20]C(=O)OCC.[Na+] 10=20;20,21=21
979

---

[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[O:6][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC[O-:10].CC[O:20][C:21](=O)C.[Na+]>>CC[O:20][O:10]CC.C[C-:21]=O.[Na+] 10=20;20,21=21
979

---

[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[O:6][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC[O-:10].C[CH2:21][O:20]C(=O)C.[Na+]>>C[CH2-:21].CC[O:10][O:20]C(=O)C.[Na+] 10=20;20,21=21
979

---

[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[O:6][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:20][CH2:21]OC(=O)C.[Na+]>>CC[O:10][CH3:20].CC(=O)O[CH2-:21].[Na+] 10=20;20,21=21
979

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '12\tsigma\t3\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH2:21]CO[C:11](=[CH2:10])[O-:12].CC(=O)OC>>[H:20][CH2:10][C:11](=[O:12])OC[CH2-:21].CC(=O)OC 10,11=10,20;12=11;20,21=21
982

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
σ_O-C > π^*_C=O C[CH2:11][O:10]C(=C)[O-].C[C:20](=[O:21])OC>>C[CH2+:11].C[C:20]([O-:21])(OC)[O:10]C(=C)[O-] 10,11=10,20;20,21=21
982

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t19\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10][C:20](=[O:21])OC.CCOC(=C)[O-]>>[H+:11].CCOC(=C)[O-].CO[C:20](=[CH2:10])[O-:21] 10,11=10,20;20,21=21
982

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('15\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11](C)OC(=C)[O-].C[C:20](=[O:21])OC>>[H:10][C:20](C)([O-:21])OC.C[CH+:11]OC(=C)[O-] 10,11=10,20;20,21=21
982

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:10019][C:10006]([H:10020])([H:10021])[C:10001](=[O:10002])[O:10010][C:10011]([H:10022])([H:10023])[H:10024].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].CC(=O)OC.C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC.CC(=O)OC 10,11=10,20;12=11;20,21=21
π_O=C > π^*_C=O CCOC(=C)[O-].C[C:11](=[O:10])OC.C[C:20](=[O:21])OC>>CCOC(=C)[O-].C[C+:11](OC)[O:10][C:20](C)([O-:21])OC 10,11=10,20;20,21=21
984

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_O-C C[CH2:21][O:20]C(=O)C[C@](C)([O-:10])OC>>C[CH2-:21].C[C@]1(CC(=O)[O:20][O:10]1)OC 10=20;20,21=21
985

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22](C(=O)C)[C:21](=[O:20])OCC.CC[O-:10].[Na+]>>[H-:23].CCO[C:21](=[CH:22]C(=O)C)[O:20][O:10]CC.[Na+] 10=20;20,21=21,22;22,23=23
988

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].CCO[C:23](=O)[CH2:22][C:21](=[O:20])C.[Na+]>>CCO[C-:23]=O.CC[O:10][O:20][C:21](=[CH2:22])C.[Na+] 10=20;20,21=21,22;22,23=23
988

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])[O:10]CC.CC[O-].[Na+]>>[H:20][O+:10](CC)[C:22](=[CH:21]C(=O)C)[O-:23].CC[O-].[Na+] 10=20;20,21=21,22;22,23=23
988

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C)O[C:22](=[O:23])[CH:21]([H:20])C(=O)C.CC[O-].[Na+]>>[H:20][H:10].CC[O-].C[CH+:11]O[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
988

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('21\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]CO[C:22](=[O:23])[CH:21]([H:20])C(=O)C.CC[O-].[Na+]>>[H:20][H:10].CC[O-].CC(=O)[CH:21]=[C:22]([O-:23])OC[CH2+:11].[Na+] 10,11=10,20;20,21=21,22;22,23=23
988

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t8\t2; 6\tpi\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)C[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
993

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CCOC(=O)C[C:20](=O)[CH3:21].[Na+]>>[CH3-:21].CCOC(=O)C[C:20](=O)[O:10]CC.[Na+] 10=20;20,21=21
993

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:21][CH2:20]OC(=O)CC(=O)C.[Na+]>>[CH3-:21].CC[O:10][CH2:20]OC(=O)CC(=O)C.[Na+] 10=20;20,21=21
993

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][CH2:21][O-:10].CCOC(=O)CC(=O)C.[Na+]>>CCOC(=O)CC(=O)C.[CH3:20][O:10][CH2-:21].[Na+] 10=20;20,21=21
993

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\ts\tNone\t0')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > p_Na CC[O-:10].CCOC(=O)CC(=O)C.[Na+:20]>>CCOC(=O)CC(=O)C.CC[O:10][Na:20] 10=20
993

---

[H:10016][C:10008]([H:10017])([H:10018])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10015])[C:10001](=[O:10002])[O:10009][C:10010]([H:10019])([H:10020])[C:10011]([H:10021])([H:10022])[H:10023].[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)CC(=O)C.[Na+]>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12]([C:11](=[O:10])C)C(=O)OCC.[H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-].[Na+]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C(=O)OCC)C.CC[O-].CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
995

---

[H:21][C:11]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6](=[O:7])[O:8][C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10](C)OC(=O)[CH:21]([H:20])[C:22](=[O:23])C.CC[O-].[Na+]>>[H+:11].[H:20][CH:10](C)OC(=O)[CH:21]=[C:22](C)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
996

---

[H:21][C:11]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6](=[O:7])[O:8][C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)O[CH2:11][CH3:10].CC[O-].[Na+]>>[H:20][CH3:10].CC[O-].C[C:22](=[CH:21]C(=O)O[CH2+:11])[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
996

---

[H:10021][C:10011]([H:10022])([H:10023])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10015])[C:10006](=[O:10007])[O:10008][C:10009]([H:10016])([H:10017])[C:10010]([H:10018])([H:10019])[H:10020].[H:21][C:11]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6](=[O:7])[O:8][C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10].CCOC(=O)CC(=O)C.[Na+]>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12](C(=O)C)[C:11](=[O:10])OCC.[H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-].[Na+]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C(=O)C)OCC.CC[O-].CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
997

---

[H:10021][C:10011]([H:10022])([H:10023])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10015])[C:10006](=[O:10007])[O:10008][C:10009]([H:10016])([H:10017])[C:10010]([H:10018])([H:10019])[H:10020].[H:21][C:11]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6](=[O:7])[O:8][C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10].CCOC(=O)CC(=O)C.[Na+]>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C(=O)C)C(=O)OCC.[H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-].[Na+]>>[H:10][H:20].CC[O-].CCOC(=O)[CH:21]=[C:22](C)[O-:23].CCOC(=O)[CH+:11]C(=O)C.[Na+] 10,11=10,20;20,21=21,22;22,23=23
997

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t15\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)OC(=O)C[C@@](C)([O-:10])OC>>[H-:21].C[CH:20]1OC(=O)C[C@]([O:10]1)(C)OC 10=20;20,21=21
998

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CC[O:21][C:20](=O)C[C@@](C)([O-:10])OC>>CC[O-:21].C[C@@]1(C[C:20](=O)[O:10]1)OC 10=20;20,21=21
998

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('19\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@:20](CC(=O)OCC)([O-])[O:21]C>>[H:10][C@:20]([CH2+:11])(CC(=O)OCC)[O-].C[O-:21] 10,11=10,20;20,21=21
998

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t1\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([O-:10])OC>>CC[O-:21].C[C@@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_O-C CCO[C@@:21](C)([O-:10])[O:20]C>>CCO[C@@-:21](C)[O:10][O:20]C 10=20;20,21=21
1001

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t8\t2; 7\tsigma\t1\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([O-:10])OC>>CC[O-:21].C[C@@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH2:21][O:22][C@:23](C)([O-:10])OCC>>[H:20][O:10][C@-:23](C)OCC.[CH2:21]=[O:22] 10=20;20,21=21,22;22,23=23
1001

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t8\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([O-:10])OC>>CC[O-:21].C[C@@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]O[C@](C)([O-:10])OCC>>[H:20][O:10][C@@](C)(O[CH2-:21])OCC 10=20;20,21=21
1001

---

[H:10009][C:10004]([H:10010])([H:10011])[C:10005]([H:10012])([H:10013])[O:10003][C@@:10001]([C:10006]([H:10014])([H:10015])[H:10016])([O-:10002])[O:10007][C:10008]([H:10017])([H:10018])[H:10019].[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10007\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](C)([O-])OC.CC[O:21][C@@:20](C)([O-:10])OC>>CC[O-:21].CCO[C@@](C)([O-])OC.C[C@@:20](=[O:10])OC 10=20;20,21=21
σ_C-O > σ^*_C-O CCO[C@@:10](C)([O-])[O:11]C.CC[O:21][C@@:20](C)([O-])OC>>CC[O-:21].CCO[C@:10](C)([C@:20](C)([O-])OC)[O-].C[O+:11] 10,11=10,20;20,21=21
1003

---

[H:32][c:15]1[c:20]([c:19]([c:18]([c:17]([c:16]1[H:33])[H:34])[C:4]([H:37])([H:38])[Br:5])[H:35])[H:36].[H:26]/[C:1](=[C:2](/[O-:3])\[O:12][C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[H:31])/[C:10](=[O:11])[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23].[Li+:6]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '10\tpi\t11\t2')
n_O > π_C=C > σ^*_C-Br [Li+].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12].c1ccc(cc1)[CH2:20][Br:21]>>[Li+].CCO[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)OCC.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=O [Li+].CCO/[C:11](=[CH:10]/[C:20](=[O:21])OCC)/[O-:12].c1ccc(cc1)CBr>>[Li+].CCO[C:20](=[CH:10][C:11](=[O:12])OCC)[O-:21].c1ccc(cc1)CBr 10,11=10,20;12=11;20,21=21
1006

---

[H:32][c:15]1[c:20]([c:19]([c:18]([c:17]([c:16]1[H:33])[H:34])[C:4]([H:37])([H:38])[Br:5])[H:35])[H:36].[H:26]/[C:1](=[C:2](/[O-:3])\[O:12][C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[H:31])/[C:10](=[O:11])[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23].[Li+:6]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '19\tpi\t18\t2; 4\tsigma\t37\t2')
n_O > π_C=C > σ^*_C-Br [Li+].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12].c1ccc(cc1)[CH2:20][Br:21]>>[Li+].CCO[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)OCC.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C > σ^*_C-H [H:23][CH:22]([c:21]1[cH:20]cccc1)Br.[Li+].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>[H-:23].[Li+].CCO[C:11](=[O:12])[CH:10]([cH:20]=cc=cc=[c:21]=[CH:22]Br)C(=O)OCC 10,11=10,20;12=11;20,21=21,22;22,23=23
1006

---

[H:32][c:15]1[c:20]([c:19]([c:18]([c:17]([c:16]1[H:33])[H:34])[C:4]([H:37])([H:38])[Br:5])[H:35])[H:36].[H:26]/[C:1](=[C:2](/[O-:3])\[O:12][C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[H:31])/[C:10](=[O:11])[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23].[Li+:6]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > π_C=C > σ^*_C-Br [Li+].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12].c1ccc(cc1)[CH2:20][Br:21]>>[Li+].CCO[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)OCC.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_Br-C [Li+].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12].c1ccc(cc1)[CH2:21][Br:20]>>[Li+].CCO[C:11](=[O:12])[CH:10](C(=O)OCC)[Br:20].[CH2-:21]c1ccccc1 10,11=10,20;12=11;20,21=21
1006

---

[H:32][c:15]1[c:20]([c:19]([c:18]([c:17]([c:16]1[H:33])[H:34])[C:4]([H:37])([H:38])[Br:5])[H:35])[H:36].[H:26]/[C:1](=[C:2](/[O-:3])\[O:12][C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[H:31])/[C:10](=[O:11])[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23].[Li+:6]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '37\tsigma\t4\t2')
n_O > π_C=C > σ^*_C-Br [Li+].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12].c1ccc(cc1)[CH2:20][Br:21]>>[Li+].CCO[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)OCC.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21](c1ccccc1)Br.[Li+].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>[H:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC.[Li+].c1ccc(cc1)[CH-:21]Br 10,11=10,20;12=11;20,21=21
1006

---

[H:28][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:29])[H:30])[C:4]([H:33])([H:34])[Br:5])[H:31])[H:32].[H:24]/[C:1](=[C:2](/[O-:3])\[O:9][C:8]([H:22])([H:23])[C:7]([H:19])([H:20])[H:21])/[C:10](=[O:11])[C:12]([H:25])([H:26])[H:27].[Li+:6]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '13\tsigma\t14\t2')
n_O > π_C=C > σ^*_C-Br [Li+].CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].c1ccc(cc1)[CH2:20][Br:21]>>[Li+].CCO[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C:C [Li+].CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].[cH:20]1ccc(c[cH:21]1)CBr>>[Li+].CCO[C:11](=[O:12])[CH:10]([cH:20]1[cH-:21]cc(cc1)CBr)C(=O)C 10,11=10,20;12=11;20,21=21
1009

---

[H:28][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:29])[H:30])[C:4]([H:33])([H:34])[Br:5])[H:31])[H:32].[H:24]/[C:1](=[C:2](/[O-:3])\[O:9][C:8]([H:22])([H:23])[C:7]([H:19])([H:20])[H:21])/[C:10](=[O:11])[C:12]([H:25])([H:26])[H:27].[Li+:6]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '32\tsigma\t18\t2; 13\tsigma\t28\t2')
n_O > π_C=C > σ^*_C-Br [Li+].CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].c1ccc(cc1)[CH2:20][Br:21]>>[Li+].CCO[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:23][c:22]1ccc(c[c:21]1[H:20])CBr.[Li+].CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12]>>[H-:23].[H:20][CH:10](C(=O)C)[C:11](=[O:12])OCC.[Li+].c1cc(c[c:21][c:22]1)CBr 10,11=10,20;12=11;20,21=21,22;22,23=23
1009

---

[H:28][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:29])[H:30])[C:4]([H:33])([H:34])[Br:5])[H:31])[H:32].[H:24]/[C:1](=[C:2](/[O-:3])\[O:9][C:8]([H:22])([H:23])[C:7]([H:19])([H:20])[H:21])/[C:10](=[O:11])[C:12]([H:25])([H:26])[H:27].[Li+:6]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsigma\t22\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br [Li+].CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].c1ccc(cc1)[CH2:20][Br:21]>>[Li+].CCO[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_C-Br [H:11][CH:10](C)O/C(=C/C(=O)C)/[O-].[Li+].c1ccc(cc1)[CH2:20][Br:21]>>[H+:11].[Li+].C[CH:10]([CH2:20]c1ccccc1)O/C(=C/C(=O)C)/[O-].[Br-:21] 10,11=10,20;20,21=21
1009

---

[H:28][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:29])[H:30])[C:4]([H:33])([H:34])[Br:5])[H:31])[H:32].[H:24]/[C:1](=[C:2](/[O-:3])\[O:9][C:8]([H:22])([H:23])[C:7]([H:19])([H:20])[H:21])/[C:10](=[O:11])[C:12]([H:25])([H:26])[H:27].[Li+:6]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('9\tsigma\t8\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br [Li+].CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].c1ccc(cc1)[CH2:20][Br:21]>>[Li+].CCO[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_O-C > σ^*_C-Br [Li+].C[CH2:11][O:10]/C(=C/C(=O)C)/[O-].c1ccc(cc1)[CH2:20][Br:21]>>[Li+].C[CH2+:11].CC(=O)/C=C(\[O-])/[O:10][CH2:20]c1ccccc1.[Br-:21] 10,11=10,20;20,21=21
1009

---

[H:28][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:29])[H:30])[C:4]([H:33])([H:34])[Br:5])[H:31])[H:32].[H:24]/[C:1](=[C:2](/[O-:3])\[O:9][C:8]([H:22])([H:23])[C:7]([H:19])([H:20])[H:21])/[C:10](=[O:11])[C:12]([H:25])([H:26])[H:27].[Li+:6]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tpi\t1\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br [Li+].CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].c1ccc(cc1)[CH2:20][Br:21]>>[Li+].CCO[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
π_C=C > σ^*_C-Br [Li+].CCO/[C:10](=[CH:11]/C(=O)C)/[O-].c1ccc(cc1)[CH2:20][Br:21]>>[Li+].CCO[C:10]([CH2:20]c1ccccc1)([CH+:11]C(=O)C)[O-].[Br-:21] 10,11=10,20;20,21=21
1009

---

[H:28][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:29])[H:30])[C:4]([H:33])([H:34])[Br:5])[H:31])[H:32].[H:24]/[C:1](=[C:2](/[O-:3])\[O:9][C:8]([H:22])([H:23])[C:7]([H:19])([H:20])[H:21])/[C:10](=[O:11])[C:12]([H:25])([H:26])[H:27].[Li+:6]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsigma\t10\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br [Li+].CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].c1ccc(cc1)[CH2:20][Br:21]>>[Li+].CCO[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_C-Br [Li+].CCO/C(=[CH:10]/[C:11](=O)C)/[O-].c1ccc(cc1)[CH2:20][Br:21]>>[Li+].CCO/C(=[CH:10]/[CH2:20]c1ccccc1)/[O-].C[C+:11]=O.[Br-:21] 10,11=10,20;20,21=21
1009

---

[H:28][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:29])[H:30])[C:4]([H:33])([H:34])[Br:5])[H:31])[H:32].[H:24]/[C:1](=[C:2](/[O-:3])\[O:9][C:8]([H:22])([H:23])[C:7]([H:19])([H:20])[H:21])/[C:10](=[O:11])[C:12]([H:25])([H:26])[H:27].[Li+:6]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('11\tpi\t10\t2; 12\tsigma\t25\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br [Li+].CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].c1ccc(cc1)[CH2:20][Br:21]>>[Li+].CCO[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_O=C > σ^*_C-Br [H:13][CH2:12][C:11](=[O:10])/C=C(\[O-])/OCC.[Li+].c1ccc(cc1)[CH2:20][Br:21]>>[H+:13].[Li+].CCO/C(=C/[C:11](=[CH2:12])[O:10][CH2:20]c1ccccc1)/[O-].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
1009

---

[H:28][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:29])[H:30])[C:4]([H:33])([H:34])[Br:5])[H:31])[H:32].[H:24]/[C:1](=[C:2](/[O-:3])\[O:9][C:8]([H:22])([H:23])[C:7]([H:19])([H:20])[H:21])/[C:10](=[O:11])[C:12]([H:25])([H:26])[H:27].[Li+:6]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('14\tpi\t15\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br [Li+].CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].c1ccc(cc1)[CH2:20][Br:21]>>[Li+].CCO[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
π_C-C > σ^*_C-Br [Li+].CCO/C(=C/C(=O)C)/[O-].c1ccc([cH:11][cH:10]1)[CH2:20][Br:21]>>[Li+].[cH+:11]=c1ccc[cH:10][CH2:20]1.CCO/C(=C/C(=O)C)/[O-].[Br-:21] 10,11=10,20;20,21=21
1009

---

[H:28][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:29])[H:30])[C:4]([H:33])([H:34])[Br:5])[H:31])[H:32].[H:24]/[C:1](=[C:2](/[O-:3])\[O:9][C:8]([H:22])([H:23])[C:7]([H:19])([H:20])[H:21])/[C:10](=[O:11])[C:12]([H:25])([H:26])[H:27].[Li+:6]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('15\tpi\t14\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br [Li+].CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].c1ccc(cc1)[CH2:20][Br:21]>>[Li+].CCO[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
π_C-C > σ^*_C-Br [Li+].CCO/C(=C/C(=O)C)/[O-].c1ccc([cH:10][cH:11]1)[CH2:20][Br:21]>>[Li+].[cH+:11]=cc=cc1[cH:10][CH2:20]1.CCO/C(=C/C(=O)C)/[O-].[Br-:21] 10,11=10,20;20,21=21
1009

---

[H:28][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:29])[H:30])[C:4]([H:33])([H:34])[Br:5])[H:31])[H:32].[H:10024]/[C:10001](=[C:10002](/[O-:10003])\[O:10009][C:10008]([H:10022])([H:10023])[C:10007]([H:10019])([H:10020])[H:10021])/[C:10010](=[O:10011])[C:10012]([H:10025])([H:10026])[H:10027].[H:24]/[C:1](=[C:2](/[O-:3])\[O:9][C:8]([H:22])([H:23])[C:7]([H:19])([H:20])[H:21])/[C:10](=[O:11])[C:12]([H:25])([H:26])[H:27].[Li+:6]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '10002\tpi\t10001\t2')
n_O > π_C=C > σ^*_C-Br [Li+].CCO/C(=C/C(=O)C)/[O-].CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].c1ccc(cc1)[CH2:20][Br:21]>>[Li+].CCO/C(=C/C(=O)C)/[O-].CCO[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C [Li+].CCO/[C:20](=[CH:21]/C(=O)C)/[O-].CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].c1ccc(cc1)CBr>>[Li+].CCO[C:11](=[O:12])[CH:10](C(=O)C)[C:20]([CH-:21]C(=O)C)([O-])OCC.c1ccc(cc1)CBr 10,11=10,20;12=11;20,21=21
1010

---

[H:15][C:6]([H:16])([H:17])[C:7](=[O:8])[C:4]([H:18])([H:19])[Br:5].[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[O-:1].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_C-Br CC[O-:10].CC(=O)[CH2:20][Br:21].[Na+]>>CC[O:10][CH2:20]C(=O)C.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].[CH3:21][C:20](=O)CBr.[Na+]>>[CH3-:21].CC[O:10][C:20](=O)CBr.[Na+] 10=20;20,21=21
1012

---

[H:15][C:6]([H:16])([H:17])[C:7](=[O:8])[C:4]([H:18])([H:19])[Br:5].[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[O-:1].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t7\t2')
n_O > σ^*_C-Br CC[O-:10].CC(=O)[CH2:20][Br:21].[Na+]>>CC[O:10][CH2:20]C(=O)C.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].C[C:21](=O)[CH2:20]Br.[Na+]>>CC[O:10][CH2:20]Br.C[C-:21]=O.[Na+] 10=20;20,21=21
1012

---

[H:15][C:6]([H:16])([H:17])[C:7](=[O:8])[C:4]([H:18])([H:19])[Br:5].[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[O-:1].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tpi\t7\t2; 4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[O-:10].CC(=O)[CH2:20][Br:21].[Na+]>>CC[O:10][CH2:20]C(=O)C.[Na+].[Br-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-Br CC[O-:10].C[C:21](=[O:20])[CH2:22][Br:23].[Na+]>>CC[O:10][O:20][C:21](=[CH2:22])C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
1012

---

[H:15][C:6]([H:16])([H:17])[C:7](=[O:8])[C:4]([H:18])([H:19])[Br:5].[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[O-:1].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t2\t2')
n_O > σ^*_C-Br CC[O-:10].CC(=O)[CH2:20][Br:21].[Na+]>>CC[O:10][CH2:20]C(=O)C.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[O-:10].CC(=O)CBr.[Na+]>>[H:20][O:10]C[CH2-:21].CC(=O)CBr.[Na+] 10=20;20,21=21
1012

---

[H:15][C:6]([H:16])([H:17])[C:7](=[O:8])[C:4]([H:18])([H:19])[Br:5].[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[O-:1].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t15\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[O-:10].CC(=O)[CH2:20][Br:21].[Na+]>>CC[O:10][CH2:20]C(=O)C.[Na+].[Br-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Br [H:11][CH2:10]C(=O)[CH2:20][Br:21].CC[O-].[Na+]>>[H+:11].CC[O-].[CH2:10]1[CH2:20]C1=O.[Na+].[Br-:21] 10,11=10,20;20,21=21
1012

---

[H:10015][C:10006]([H:10016])([H:10017])[C:10007](=[O:10008])[C:10004]([H:10018])([H:10019])[Br:10005].[H:15][C:6]([H:16])([H:17])[C:7](=[O:8])[C:4]([H:18])([H:19])[Br:5].[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[O-:1].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10008\tpi\t10007\t2; 10004\tsigma\t10018\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[O-:10].CC(=O)CBr.CC(=O)[CH2:20][Br:21].[Na+]>>CC[O:10][CH2:20]C(=O)C.CC(=O)CBr.[Na+].[Br-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-Br [H:13][CH:12]([C:11](=[O:10])C)Br.CC[O-].CC(=O)[CH2:20][Br:21].[Na+]>>[H+:13].CC[O-].CC(=O)[CH2:20][O:10][C:11](=[CH:12]Br)C.[Na+].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
1014

---

[H:19][C:1](=[C:2]([C:9]([H:16])([H:17])[H:18])[O-:3])[H:20].[H:10011][C:10006]([H:10012])([H:10013])[C:10007](=[O:10008])[C:10004]([H:10014])([H:10015])[Br:10005].[H:11][C:6]([H:12])([H:13])[C:7](=[O:8])[C:4]([H:14])([H:15])[Br:5].[Na+:10]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C[C:11](=[CH2:10])[O-:12].CC(=O)CBr.CC(=O)[CH2:20][Br:21].[Na+]>>C[C:11](=[O:12])[CH2:10][CH2:20]C(=O)C.CC(=O)CBr.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_Br > σ^*_C-Br CC(=C)[O-].CC(=O)C[Br:10].CC(=O)[CH2:20][Br:21].[Na+]>>CC(=C)[O-].CC(=O)C[Br+:10][CH2:20]C(=O)C.[Na+].[Br-:21] 10=20;20,21=21
1020

---

[H:4][C:3]([H:13])([H:14])[C:1](=[O:2])[C@@:6]([H:7])([C:8]([H:15])([H:16])[H:17])[Br:9].[H:18][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@H](C)Br.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@H]([C:22](=[CH2:21])[O-:23])Br.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][C@@:20](C)(C(=O)C)Br.CC[O-:10].[Na+]>>[H-:21].CC[O:10][C@:20](C)(C(=O)C)Br.[Na+] 10=20;20,21=21
1021

---

[H:11][C:3](=[C:1]([C@@:4]([H:7])([C:6]([H:8])([H:9])[H:10])[Br:5])[O-:2])[H:12]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('11\tsigma\t3\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C[C@H:20]([C:11](=[CH2:10])[O-:12])[Br:21]>>C[C@@H:20]1[CH2:10][C:11]1=[O:12].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_C-Br [H:10][CH:11]=C([C@@H:20](C)[Br:21])[O-]>>[H][C@:20]([H:10])(C)C(=[CH+:11])[O-].[Br-:21] 10,11=10,20;20,21=21
1024

---

[H:10011][C:10003](=[C:10001]([C@@:10004]([H:10007])([C:10006]([H:10008])([H:10009])[H:10010])[Br:10005])[O-:10002])[H:10012].[H:11][C:3](=[C:1]([C@@:4]([H:7])([C:6]([H:8])([H:9])[H:10])[Br:5])[O-:2])[H:12]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '10011\tsigma\t10003\t2; 10001\tsigma\t10002\t2')
n_O > π_C=C > σ^*_C-Br C[C@H](C(=C)[O-])Br.C[C@H:20]([C:11](=[CH2:10])[O-:12])[Br:21]>>C[C@@H:20]1[CH2:10][C:11]1=[O:12].C[C@H](C(=C)[O-])Br.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH:21]=[C:22]([C@@H](C)Br)[O-:23].C[C@H]([C:11](=[CH2:10])[O-:12])Br>>[H:20][CH2:10][C:11](=[O:12])[C@@H](C)Br.C[C@H]([C:22]#[CH:21])Br.[O-2:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
1025

---

[H:10011][C:10003](=[C:10001]([C@@:10004]([H:10007])([C:10006]([H:10008])([H:10009])[H:10010])[Br:10005])[O-:10002])[H:10012].[H:11][C:3](=[C:1]([C@@:4]([H:7])([C:6]([H:8])([H:9])[H:10])[Br:5])[O-:2])[H:12]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10005\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C[C@H](C(=C)[O-])Br.C[C@H:20]([C:11](=[CH2:10])[O-:12])[Br:21]>>C[C@@H:20]1[CH2:10][C:11]1=[O:12].C[C@H](C(=C)[O-])Br.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-Br > σ^*_C-Br C[C@H:10](C(=C)[O-])[Br:11].C[C@H:20](C(=C)[O-])[Br:21]>>C[C@@H:10]([C@@H:20](C)C(=C)[O-])C(=C)[O-].[Br-:21].[Br+:11] 10,11=10,20;20,21=21
1026

---

[H:19][C:9]1([C:1](=[O:2])[C@:7]1([H:8])[C:6]([H:16])([H:17])[H:18])[H:20].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O-:5].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C@@H]1C[C:20]1=[O:21].[Na+]>>CC[O:10][C:20]1(C[C@H]1C)[O-:21].[Na+] 10=20;20,21=21
σ_C-O > π^*_C=O C[CH2:10][O-:11].C[C@@H]1C[C:20]1=[O:21].[Na+]>>C[CH2:10][C:20]1(C[C@H]1C)[O-:21].[O:11].[Na+] 10,11=10,20;20,21=21
1027

---

[H:15][C:3]1([C@@:7]([C@@:1]1([O-:2])[O:6][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[H:12])([H:8])[C:9]([H:17])([H:18])[H:19])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t4\t2; 5\tsigma\t6\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@H]1C)[O-:10]>>CCO[C@:20](=[O:10])[C@H](C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23][C@]1(C[C@H]1C)[O-:10]>>[H:20][O:10][C@@]1(C[C@H]1C)[O-:23].[CH2:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
1030

---

[H:15][C:3]1([C@@:7]([C@@:1]1([O-:2])[O:6][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[H:12])([H:8])[C:9]([H:17])([H:18])[H:19])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@H]1C)[O-:10]>>CCO[C@:20](=[O:10])[C@H](C)[CH2-:21] 10=20;20,21=21
σ_C-C > σ^*_C-C [CH3:10][CH2:11]O[C@:20]1([CH2:21][C@H]1C)[O-]>>C[C@H]([CH2-:21])[C@:20]([CH3:10])([O-])O[CH2+:11] 10,11=10,20;20,21=21
1030

---

[H:15][C:3]1([C@@:7]([C@@:1]1([O-:2])[O:6][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[H:12])([H:8])[C:9]([H:17])([H:18])[H:19])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t13\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@H]1C)[O-:10]>>CCO[C@:20](=[O:10])[C@H](C)[CH2-:21] 10=20;20,21=21
σ_C-H > σ^*_C-C [H:11][CH:10](C)O[C@:20]1([CH2:21][C@H]1C)[O-]>>[H+:11].C[CH:10]1[C@@:20](O1)([C@H](C)[CH2-:21])[O-] 10,11=10,20;20,21=21
1030

---

[H:15][C:3]1([C@@:7]([C@:1]1([O-:2])[O:6][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[H:12])([H:8])[C:9]([H:17])([H:18])[H:19])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t7\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@H]1C)[O-:10]>>CCO[C@@:20](=[O:10])[C@H](C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@]1([CH2:20][C@H:21]1C)[O-:10]>>CCO[C@]1([CH2:20][O:10]1)[C@@H-:21]C 10=20;20,21=21
1033

---

[H:15][C:3]1([C@@:7]([C@:1]1([O-:2])[O:6][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[H:12])([H:8])[C:9]([H:17])([H:18])[H:19])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t9\t2; 7\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@H]1C)[O-:10]>>CCO[C@@:20](=[O:10])[C@H](C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22]1[CH2:23][C@@]1([O-:10])OCC>>[H:20][O:10][C@@]([CH2-:23])([C@H:22]=[CH2:21])OCC 10=20;20,21=21,22;22,23=23
1033

---

[H:15][C:3]1([C@@:7]([C@:1]1([O-:2])[O:6][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[H:12])([H:8])[C:9]([H:17])([H:18])[H:19])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t9\t2; 7\tsigma\t1\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@H]1C)[O-:10]>>CCO[C@@:20](=[O:10])[C@H](C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22]1C[C@@:23]1([O-:10])OCC>>[H:20][O:10][C@@-:23](C[C@@H:22]=[CH2:21])OCC 10=20;20,21=21,22;22,23=23
1033

---

[H:14][C:8]([H:15])([H:16])[C:6](=[O:7])[C@@:4]([H:3])([C:2]([H:11])([H:12])[H:13])[Br:5].[C-:1]#[N:9].[Na+:10]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '4\tsigma\t3\t2')
n_C > σ^*_C-Br C[C@H:20](C(=O)C)[Br:21].[C-:10]#N.[Na+]>>C[C@H:20]([C:10]#N)C(=O)C.[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_C-H [H:21][C@@:20](C)(C(=O)C)Br.[C-:10]#N.[Na+]>>[H-:21].CC(=O)[C@@:20](C)([C:10]#N)Br.[Na+] 10=20;20,21=21
1036

---

[H:10014][C:10008]([H:10015])([H:10016])[C:10006](=[O:10007])[C@@:10004]([H:10003])([C:10002]([H:10011])([H:10012])[H:10013])[Br:10005].[H:14][C:8]([H:15])([H:16])[C:6](=[O:7])[C@@:4]([H:3])([C:2]([H:11])([H:12])[H:13])[Br:5].[C-:1]#[N:9].[Na+:10]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('10007\tpi\t10006\t2; 10004\tsigma\t10003\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br C[C@H](C(=O)C)Br.C[C@H:20](C(=O)C)[Br:21].[C-:10]#N.[Na+]>>C[C@H:20]([C:10]#N)C(=O)C.C[C@H](C(=O)C)Br.[Na+].[Br-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-Br [H:13][C@@:12](C)([C:11](=[O:10])C)Br.C[C@H:20](C(=O)C)[Br:21].[C-]#N.[Na+]>>[H+:13].C[C@@H:20](C(=O)C)[O:10][C:11](=[C@@:12](C)Br)C.[C-]#N.[Na+].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
1038

---

[H:17][C:9]([H:18])([H:19])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:2])([H:15])[H:16])[Br:5].[H:20][C:10]([H:21])([H:22])[C:11]([C:12]([H:23])([H:24])[H:25])([C:13]([H:26])([H:27])[H:28])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t4\t2; 3\tsigma\t2\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH2:21][C@H:22](C(=O)C)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(=O)[C@H:22]=[CH2:21].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][C@:21]([H:20])(C(=O)C)Br.CC(C)(C)[O-:10].[Na+]>>[H-:23].[H:20][O:10]C(C)(C)C.CC(=O)[C@@:21](=[CH2:22])Br.[Na+] 10=20;20,21=21,22;22,23=23
1039

---

[H:17][C:9]([H:18])([H:19])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:2])([H:15])[H:16])[Br:5].[H:20][C:10]([H:21])([H:22])[C:11]([C:12]([H:23])([H:24])[H:25])([C:13]([H:26])([H:27])[H:28])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('20\tsigma\t10\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH2:21][C@H:22](C(=O)C)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(=O)[C@H:22]=[CH2:21].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Br [H:20][CH2:21][C@H:22](C(=O)C)[Br:23].[H:10][CH2:11]C(C)(C)[O-].[Na+]>>[H:20][H:10].CC(=O)[C@H:22]=[CH2:21].CC(C)([CH2+:11])[O-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
1039

---

[H:21][C:10]([H:22])([H:23])[C:8](=[O:9])[C@@:4]([H:7])([C:6]([H:18])([H:19])[H:20])[Br:5].[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[N:1]([H:16])[H:17]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t11\t2')
n_N > σ^*_C-Br CC[NH2:10].C[C@H:20](C(=O)C)[Br:21]>>CC[NH2+:10][C@@H:20](C)C(=O)C.[Br-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20]C[NH2:10].C[C@H](C(=O)C)Br>>[H-:21].C[C@H](C(=O)C)Br.[CH2:20]1C[NH2+:10]1 10=20;20,21=21
1042

---

[H:21][C:10]([H:22])([H:23])[C:8](=[O:9])[C@@:4]([H:7])([C:6]([H:18])([H:19])[H:20])[Br:5].[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[N:1]([H:16])[H:17]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t8\t2')
n_N > σ^*_C-Br CC[NH2:10].C[C@H:20](C(=O)C)[Br:21]>>CC[NH2+:10][C@@H:20](C)C(=O)C.[Br-:21] 10=20;20,21=21
n_N > σ^*_C-C CC[NH2:10].C[C@H:20]([C:21](=O)C)Br>>CC[NH2+:10][C@H:20](C)Br.C[C-:21]=O 10=20;20,21=21
1042

---

[H:21][C:10]([H:22])([H:23])[C:8](=[O:9])[C@@:4]([H:7])([C:6]([H:18])([H:19])[H:20])[Br:5].[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[N:1]([H:16])[H:17]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '18\tsigma\t6\t2; 4\tsigma\t8\t2')
n_N > σ^*_C-Br CC[NH2:10].C[C@H:20](C(=O)C)[Br:21]>>CC[NH2+:10][C@@H:20](C)C(=O)C.[Br-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]([C:23](=O)C)Br.CC[NH2:10]>>[H:20][NH2+:10]CC.C[C-:23]=O.[CH2:21]=[C@H:22]Br 10=20;20,21=21,22;22,23=23
1042

---

[H:21][C:10]([H:22])([H:23])[C:8](=[O:9])[C@@:4]([H:7])([C:6]([H:18])([H:19])[H:20])[Br:5].[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[N:1]([H:16])[H:17]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t3\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-Br CC[NH2:10].C[C@H:20](C(=O)C)[Br:21]>>CC[NH2+:10][C@@H:20](C)C(=O)C.[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Br [CH3:10][CH2:11]N.C[C@H:20](C(=O)C)[Br:21]>>C[C@H:20]([CH3:10])C(=O)C.[CH2+:11]N.[Br-:21] 10,11=10,20;20,21=21
1042

---

[H:21][C:11]([H:22])([H:23])[C:9](=[O:10])[C@:6]([H:7])([C:8]([H:18])([H:19])[H:20])[N+:1]([H:2])([H:12])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:24][O:3][H:25]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('18\tsigma\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@H](C)C(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@H](C)C(=O)C 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH2:11][C@@H](C(=O)C)[NH+:21]([H:20])CC.O>>[H:10][H:20].CC[NH:21][C@@H]([CH2+:11])C(=O)C.O 10,11=10,20;20,21=21
1045

---

[H:21][C:11]([H:22])([H:23])[C:9](=[O:10])[C@:6]([H:7])([C:8]([H:18])([H:19])[H:20])[N+:1]([H:2])([H:12])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:10024][O:10003][H:10025].[H:24][O:3][H:25]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10003\tsigma\t10024\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@H](C)C(=O)C.O.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@H](C)C(=O)C.O 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH:20].CC[NH2+][C@@H](C)C(=O)C.[OH2:10]>>[H-:21].CC[NH2+][C@@H](C)C(=O)C.[OH2+:10][OH:20] 10=20;20,21=21
1046

---

[H:24][C:9]1([C:8]([C:7]([C@:6]([C@@:11]([C:10]1([H:26])[H:27])([H:12])[C:13]([H:28])([H:29])[H:30])([C:1](=[O:2])[C:3]([H:4])([H:18])[H:19])[Cl:14])([H:20])[H:21])([H:22])[H:23])[H:25].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(CCCC[C@@H]1C)Cl.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@H]1CCCC[C@]1([C:22](=[CH2:21])[O-:23])Cl.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@:11]1([CH2:10]CCC[C@@H]1C)Cl.CC[O-].[Na+]>>[H:20][CH2:10]CCC[C@H](C)[C@+:11]([C:22](=[CH2:21])[O-:23])Cl.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1048

---

[H:24][C:3](=[C:1]([C@@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '9\tsigma\t16\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20]1CCC[C@]([C@H]1C)([C:11](=[CH2:10])[O-:12])Cl>>[H-:21].C[C@H]1[CH:20]2CCC[C@]1([C:11](=[O:12])[CH2:10]2)Cl 10,11=10,20;12=11;20,21=21
1051

---

[H:24][C:3](=[C:1]([C@@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C[C@H]1CC[CH2:20][CH2:21][C@]1([C:11](=[CH2:10])[O-:12])Cl>>C[C@H]1CC[CH2:20][CH2:10][C:11](=[O:12])[C@@]1([CH2-:21])Cl 10,11=10,20;12=11;20,21=21
1051

---

[H:24][C:3](=[C:1]([C@@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '8\tsigma\t7\t2; 4\tsigma\t12\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(CCC[CH2:23][C@:22]1([C:11](=[CH2:10])[O-:12])Cl)C>>[H:20][CH2:10][C:11](=[O:12])[C@@:22](=[C@@:21](C)CCC[CH2-:23])Cl 10,11=10,20;12=11;20,21=21,22;22,23=23
1051

---

[H:24][C:3](=[C:1]([C@@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t13\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH2:10][C@H]1CCCC[C@:20]1(C(=C)[O-])[Cl:21]>>[H+:11].C=C([C@@:20]12CCCC[C@@H]1[CH2:10]2)[O-].[Cl-:21] 10,11=10,20;20,21=21
1051

---

[H:32][C:14]1([C:1](=[O:2])[C@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:33].[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@@]12C[C:20]2=[O:21].[Na+]>>CC[O:10][C:20]1(C[C@@]12CCCC[C@@H]2C)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].C[C@H]1C[CH2:21][CH2:20]C[C@@]12CC2=O.[Na+]>>CC[O:10][CH2:20]C[C@@]1(CC1=O)[C@@H](C)C[CH2-:21].[Na+] 10=20;20,21=21
1054

---

[H:32][C:14]1([C:1](=[O:2])[C@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:33].[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '30\tsigma\t12\t2; 11\tsigma\t10\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@@]12C[C:20]2=[O:21].[Na+]>>CC[O:10][C:20]1(C[C@@]12CCCC[C@@H]2C)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[C@@H]([C@]12CC2=O)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@H](C[CH2-:23])[C@]1(CC1=O)[CH:21]=[CH2:22].[Na+] 10=20;20,21=21,22;22,23=23
1054

---

[H:32][C:14]1([C:1](=[O:2])[C@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:33].[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 14\tsigma\t13\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@@]12C[C:20]2=[O:21].[Na+]>>CC[O:10][C:20]1(C[C@@]12CCCC[C@@H]2C)[O-:21].[Na+] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CC[O-:10].C[C@H]1CCCC[C@@:23]12[CH2:22][C:21]2=[O:20].[Na+]>>CC[O:10][O:20][C:21](=[CH2:22])[C@-:23]1CCCC[C@@H]1C.[Na+] 10=20;20,21=21,22;22,23=23
1054

---

[H:32][C:14]1([C:1](=[O:2])[C@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:33].[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t32\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@@]12C[C:20]2=[O:21].[Na+]>>CC[O:10][C:20]1(C[C@@]12CCCC[C@@H]2C)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1C(=O)[C@]12CCCC[C@@H]2C.CC[O-:10].[Na+]>>[H-:21].CC[O:10][CH:20]1C(=O)[C@]12CCCC[C@@H]2C.[Na+] 10=20;20,21=21
1054

---

[H:32][C:14]1([C:1](=[O:2])[C@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:33].[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\ts\tNone\t0')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@@]12C[C:20]2=[O:21].[Na+]>>CC[O:10][C:20]1(C[C@@]12CCCC[C@@H]2C)[O-:21].[Na+] 10=20;20,21=21
n_O > p_Na CC[O-:10].C[C@H]1CCCC[C@@]12CC2=O.[Na+:20]>>CC[O:10][Na:20].C[C@H]1CCCC[C@@]12CC2=O 10=20
1054

---

[H:32][C:14]1([C:1](=[O:2])[C@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:33].[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@@]12C[C:20]2=[O:21].[Na+]>>CC[O:10][C:20]1(C[C@@]12CCCC[C@@H]2C)[O-:21].[Na+] 10=20;20,21=21
σ_C-O > π^*_C=O C[CH2:10][O-:11].C[C@H]1CCCC[C@@]12C[C:20]2=[O:21].[Na+]>>C[CH2:10][C:20]1(C[C@@]12CCCC[C@@H]2C)[O-:21].[O:11].[Na+] 10,11=10,20;20,21=21
1054

---

[H:32][C:14]1([C:1](=[O:2])[C@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:33].[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@@]12C[C:20]2=[O:21].[Na+]>>CC[O:10][C:20]1(C[C@@]12CCCC[C@@H]2C)[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][C@@:10]1(CCCC[C@@]12C[C:20]2=[O:21])C.CC[O-].[Na+]>>[H+:11].CC[O-].C[C@@:10]12CCCC[C@]13[C:20]2(C3)[O-:21].[Na+] 10,11=10,20;20,21=21
1054

---

[H:32][C:14]1([C:1](=[O:2])[C@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:33].[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t7\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@@]12C[C:20]2=[O:21].[Na+]>>CC[O:10][C:20]1(C[C@@]12CCCC[C@@H]2C)[O-:21].[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O CC[O-].C[C@H:11]1[CH2:10]CCC[C@@]12C[C:20]2=[O:21].[Na+]>>CC[O-].C[C@@H+:11][C@]12CCC[CH2:10][C:20]1(C2)[O-:21].[Na+] 10,11=10,20;20,21=21
1054

---

[H:32][C:14]1([C:1](=[O:2])[C@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:33].[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@@]12C[C:20]2=[O:21].[Na+]>>CC[O:10][C:20]1(C[C@@]12CCCC[C@@H]2C)[O-:21].[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O CC[O-].C[C@H]1[CH2:11][CH2:10]CC[C@@]12C[C:20]2=[O:21].[Na+]>>CC[O-].C[C@@H]([CH2+:11])[C@]12CC[CH2:10][C:20]1(C2)[O-:21].[Na+] 10,11=10,20;20,21=21
1054

---

[H:32][C:14]1([C:1](=[O:2])[C@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:33].[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('13\tsigma\t12\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@@]12C[C:20]2=[O:21].[Na+]>>CC[O:10][C:20]1(C[C@@]12CCCC[C@@H]2C)[O-:21].[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O CC[O-].C[C@H]1CCC[CH2:11][C@@:10]12C[C:20]2=[O:21].[Na+]>>CC[O-].C[C@@H](CCC[CH2+:11])[C@@:10]1=[C:20](C1)[O-:21].[Na+] 10,11=10,20;20,21=21
1054

---

[H:32][C:14]1([C:1](=[O:2])[C@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:33].[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('13\tsigma\t14\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@@]12C[C:20]2=[O:21].[Na+]>>CC[O:10][C:20]1(C[C@@]12CCCC[C@@H]2C)[O-:21].[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O CC[O-].C[C@H]1CCCC[C@@:10]12[CH2:11][C:20]2=[O:21].[Na+]>>CC[O-].C[C@H]1CCCC[C@@:10]1=[C:20]([CH2+:11])[O-:21].[Na+] 10,11=10,20;20,21=21
1054

---

[H:32][C:14]1([C:1](=[O:2])[C@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:33].[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tsigma\t32\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@@]12C[C:20]2=[O:21].[Na+]>>CC[O:10][C:20]1(C[C@@]12CCCC[C@@H]2C)[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]1[C:20](=[O:21])[C@]12CCCC[C@@H]2C.CC[O-].[Na+]>>[H+:11].CC[O-].C[C@H]1CCCC[C@@]12[CH:10]=[C:20]2[O-:21].[Na+] 10,11=10,20;20,21=21
1054

---

[H:26][C:10]1([C:9]([C:8]([C@@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t18\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O[C@]1(C[C@@]12CCCC[C@@H]2C)[O-:10]>>[H-:21].C[C@H]1CCCC[C@@]12C[C@@]23[O:10][CH:20](O3)C 10=20;20,21=21
1057

---

[H:26][C:10]1([C:9]([C:8]([C@@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_O-C C[CH2:21][O:20][C@]1(C[C@@]12CCCC[C@@H]2C)[O-:10]>>C[CH2-:21].C[C@H]1CCCC[C@@]12C[C@@]23[O:10][O:20]3 10=20;20,21=21
1057

---

[H:26][C:10]1([C:9]([C:8]([C@@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tsigma\t3\t2; 1\tsigma\t6\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]1[C@]2([C@@:22]1([O-:10])[O:23]CC)CCCC[C@@H]2C>>[H:20][O:10][C@:22]1=[CH:21][C@@]12CCCC[C@@H]2C.CC[O-:23] 10=20;20,21=21,22;22,23=23
1057

---

[H:26][C:10]1([C:9]([C:8]([C@@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '26\tsigma\t10\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC[C@@]2(C[C@]2([O-:10])OCC)[C@H](C1)C>>[H:20][O:10][C@@]1(C[C@@]12CC[CH-:21]C[C@@H]2C)OCC 10=20;20,21=21
1057

---

[H:10026][C:10010]1([C:10009]([C:10008]([C@@:10007]2([C:10003]([C@:10001]2([O-:10002])[O:10006][C:10005]([H:10018])([H:10019])[C:10004]([H:10015])([H:10016])[H:10017])([H:10020])[H:10021])[C@@:10012]([C:10011]1([H:10028])[H:10029])([H:10013])[C:10014]([H:10030])([H:10031])[H:10032])([H:10022])[H:10023])([H:10024])[H:10025])[H:10027].[H:26][C:10]1([C:9]([C:8]([C@@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@]1(C[C@@]12CCCC[C@@H]2C)[O-].CCO[C@:20]1([CH2:21][C@@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@]1(CCCC[C@@H]1C)[CH2-:21].CCO[C@]1(C[C@@]12CCCC[C@@H]2C)[O-] 10=20;20,21=21
σ_C-O > σ^*_C-C CCO[C@:10]1(C[C@@]12CCCC[C@@H]2C)[O-:11].CCO[C@:20]1([CH2:21][C@@]12CCCC[C@@H]2C)[O-]>>CCO[C@@:10]1(C[C@@]12CCCC[C@@H]2C)[C@@:20]([C@]3(CCCC[C@@H]3C)[CH2-:21])([O-])OCC.[O:11] 10,11=10,20;20,21=21
1059

---

[H:26][C:10]1([C:9]([C:8]([C@@:7]2([C:3]([C@@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@:20](=[O:10])[C@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_C-O C[CH2:20][O:21][C@@]1(C[C@@]12CCCC[C@@H]2C)[O-:10]>>C[CH2:20][O:10][C@]1(C[C@@]12CCCC[C@@H]2C)[O-:21] 10=20;20,21=21
1060

---

[H:26][C:10]1([C:9]([C:8]([C@@:7]2([C:3]([C@@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@:20](=[O:10])[C@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@]1(C[C@@]12[CH2:21][CH2:20]CC[C@@H]2C)[O-:10]>>CCO[C@]12C[C@@]1([C@H](CC[CH2:20][O:10]2)C)[CH2-:21] 10=20;20,21=21
1060

---

[H:26][C:10]1([C:9]([C:8]([C@@:7]2([C:3]([C@@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@:20](=[O:10])[C@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@]1(C[C@@]12C[CH2:21][CH2:20]C[C@@H]2C)[O-:10]>>CCO[C@]12C[C@@]1([C@H](C[CH2:20][O:10]2)C)C[CH2-:21] 10=20;20,21=21
1060

---

[H:26][C:10]1([C:9]([C:8]([C@@:7]2([C:3]([C@@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '28\tsigma\t11\t2; 12\tsigma\t7\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@:20](=[O:10])[C@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@:23]2([C@H:22]1C)C[C@@]2([O-:10])OCC>>[H:20][O:10][C@]1(C[C@-:23]1CCC[CH:21]=[C@@H:22]C)OCC 10=20;20,21=21,22;22,23=23
1060

---

[H:26][C:10]1([C:9]([C:8]([C@@:7]2([C:3]([C@@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '28\tsigma\t11\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@:20](=[O:10])[C@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCC[C@]2([C@H]1C)C[C@@]2([O-:10])OCC>>[H:20][O:10][C@]1(C[C@@]12CCC[CH-:21][C@@H]2C)OCC 10=20;20,21=21
1060

---

[H:24][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:26])[H:27])([H:12])[C:13]([H:28])([H:29])[H:30])([C:1](=[O:2])[C:3]([H:4])([H:18])[H:19])[Cl:14])([H:20])[H:21])([H:22])[H:23])[H:25].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@]1(CCCC[C@@H]1C)Cl.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@H]1CCCC[C@@]1([C:22](=[CH2:21])[O-:23])Cl.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@H]1[CH2:21][CH2:20]CC[C@@]1(C(=O)C)Cl.[Na+]>>CC[O:10][CH2:20]CC[C@@]([C@@H](C)[CH2-:21])(C(=O)C)Cl.[Na+] 10=20;20,21=21
1063

---

[H:24][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:26])[H:27])([H:12])[C:13]([H:28])([H:29])[H:30])([C:1](=[O:2])[C:3]([H:4])([H:18])[H:19])[Cl:14])([H:20])[H:21])([H:22])[H:23])[H:25].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t31\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@]1(CCCC[C@@H]1C)Cl.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@H]1CCCC[C@@]1([C:22](=[CH2:21])[O-:23])Cl.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C[O-:10].C[C@H]1CCCC[C@@]1(C(=O)C)Cl.[Na+]>>[H-:21].C[C@H]1CCCC[C@@]1(C(=O)C)Cl.[CH2:20]1C[O:10]1.[Na+] 10=20;20,21=21
1063

---

[H:24][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:26])[H:27])([H:12])[C:13]([H:28])([H:29])[H:30])([C:1](=[O:2])[C:3]([H:4])([H:18])[H:19])[Cl:14])([H:20])[H:21])([H:22])[H:23])[H:25].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@]1(CCCC[C@@H]1C)Cl.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@H]1CCCC[C@@]1([C:22](=[CH2:21])[O-:23])Cl.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@]1(CCCC[C@@H]1C)Cl.[CH3:10][CH2:11][O-].[Na+]>>[H:20][CH3:10].C[C@H]1CCCC[C@@]1([C:22](=[CH2:21])[O-:23])Cl.[CH2+:11][O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1063

---

[H:24][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:26])[H:27])([H:12])[C:13]([H:28])([H:29])[H:30])([C:1](=[O:2])[C:3]([H:4])([H:18])[H:19])[Cl:14])([H:20])[H:21])([H:22])[H:23])[H:25].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@]1(CCCC[C@@H]1C)Cl.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@H]1CCCC[C@@]1([C:22](=[CH2:21])[O-:23])Cl.[Na+] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@]1(CCCC[C@@H]1C)Cl.C[CH2:11][O-:10].[Na+]>>[H:20][O-:10].C[CH2+:11].C[C@H]1CCCC[C@@]1([C:22](=[CH2:21])[O-:23])Cl.[Na+] 10,11=10,20;20,21=21,22;22,23=23
1063

---

[H:24][C:3](=[C:1]([C@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t9\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_C-Cl C[C@H:10]1[CH2:11]CCC[C@@:20]1(C(=C)[O-])[Cl:21]>>C[C@@H:10]=[C@@:20](CCC[CH2+:11])C(=C)[O-].[Cl-:21] 10,11=10,20;20,21=21
1066

---

[H:24][C:3](=[C:1]([C@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsigma\t18\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH:10]1CC[C@@:20]([C@H](C1)C)(C(=C)[O-])[Cl:21]>>[H+:11].C[C@H]1C[CH:10]2[C@:20]1(CC2)C(=C)[O-].[Cl-:21] 10,11=10,20;20,21=21
1066

---

[H:24][C:3](=[C:1]([C@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('20\tsigma\t11\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH:11]1CC[C@@H]([C@:20](C1)(C(=C)[O-])[Cl:21])C>>[H:10][C@:20]1(C[CH+:11]CC[C@@H]1C)C(=C)[O-].[Cl-:21] 10,11=10,20;20,21=21
1066

---

[H:10024][C:10003](=[C:10001]([C@:10004]1([C:10012]([C:10011]([C:10010]([C:10009]([C@:10007]1([H:10008])[C:10006]([H:10013])([H:10014])[H:10015])([H:10016])[H:10017])([H:10018])[H:10019])([H:10020])[H:10021])([H:10022])[H:10023])[Cl:10005])[O-:10002])[H:10025].[H:24][C:3](=[C:1]([C@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '10024\tsigma\t10003\t2; 10001\tsigma\t10002\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@@]1(C(=C)[O-])Cl.C[C@H]1CCCC[C@@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@:20]12[CH2:10][C:11]2=[O:12].C[C@H]1CCCC[C@@]1(C(=C)[O-])Cl.[Cl-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH:21]=[C:22]([C@]1(CCCC[C@@H]1C)Cl)[O-:23].C[C@H]1CCCC[C@@]1([C:11](=[CH2:10])[O-:12])Cl>>[H:20][CH2:10][C:11](=[O:12])[C@]1(CCCC[C@@H]1C)Cl.C[C@H]1CCCC[C@@]1([C:22]#[CH:21])Cl.[O-2:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
1067

---

[H:32][C:14]1([C:1](=[O:2])[C@@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:33].[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t6\t2; 7\tsigma\t13\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@]12C[C:20]2=[O:21].[Na+]>>CC[O:10][C:20]1(C[C@]12CCCC[C@@H]2C)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]1CCCC[C@:23]12CC2=O.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C@@H:22]CCCC[C@@-:23]1CC1=O.[Na+] 10=20;20,21=21,22;22,23=23
1069

---

[H:32][C:14]1([C:1](=[O:2])[C@@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:33].[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@]12C[C:20]2=[O:21].[Na+]>>CC[O:10][C:20]1(C[C@]12CCCC[C@@H]2C)[O-:21].[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O CC[O-].C[C@H]1[CH2:11][CH2:10]CC[C@]12C[C:20]2=[O:21].[Na+]>>CC[O-].C[C@@H]([CH2+:11])[C@@]12CC[CH2:10][C:20]1(C2)[O-:21].[Na+] 10,11=10,20;20,21=21
1069

---

[H:32][C:14]1([C:1](=[O:2])[C@@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:33].[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t26\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@]12C[C:20]2=[O:21].[Na+]>>CC[O:10][C:20]1(C[C@]12CCCC[C@@H]2C)[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]1CC[C@]2(C[C:20]2=[O:21])[C@H](C1)C.CC[O-].[Na+]>>[H+:11].CC[O-].C[C@H]1C[CH:10]2CC[C@@]13[C:20]2(C3)[O-:21].[Na+] 10,11=10,20;20,21=21
1069

---

[H:10032][C:10014]1([C:10001](=[O:10002])[C@@:10013]12[C:10012]([C:10011]([C:10010]([C:10009]([C@:10007]2([H:10008])[C:10006]([H:10021])([H:10022])[H:10023])([H:10024])[H:10025])([H:10026])[H:10027])([H:10028])[H:10029])([H:10030])[H:10031])[H:10033].[H:32][C:14]1([C:1](=[O:2])[C@@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[H:33].[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@]12CC2=O.C[C@H]1CCCC[C@]12C[C:20]2=[O:21].[Na+]>>CC[O:10][C:20]1(C[C@]12CCCC[C@@H]2C)[O-:21].C[C@H]1CCCC[C@]12CC2=O.[Na+] 10=20;20,21=21
n_O > π^*_C=O CC[O-].C[C@H]1CCCC[C@]12CC2=[O:10].C[C@H]1CCCC[C@]12C[C:20]2=[O:21].[Na+]>>CC[O-].C[C@H]1CCCC[C@]12CC2=[O+:10][C:20]3(C[C@]34CCCC[C@@H]4C)[O-:21].[Na+] 10=20;20,21=21
1071

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@]1([CH2:21][C@:20]12CCCC[C@@H]2C)[O-:10]>>CCO[C@]1([C@@:20]2([O:10]1)CCCC[C@@H]2C)[CH2-:21] 10=20;20,21=21
1072

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t12\t2; 7\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(CCCC[C@:22]12[CH2:23][C@]2([O-:10])OCC)C>>[H:20][O:10][C@]([CH2-:23])([C@:22]1=[C@:21](CCCC1)C)OCC 10=20;20,21=21,22;22,23=23
1072

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
σ_C-C > σ^*_C-C [CH3:11][CH2:10]O[C@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-]>>[CH3+:11].C[C@H]1CCCC[C@@]1([CH2-:21])[C@:20]2([CH2:10]O2)[O-] 10,11=10,20;20,21=21
1072

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
σ_C-H > σ^*_C-C [H:11][CH:10](C)O[C@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-]>>[H+:11].C[C@H]1CCCC[C@@]1([CH2-:21])[C@:20]2([CH:10](O2)C)[O-] 10,11=10,20;20,21=21
1072

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_O-C CC[O:20][C@@:21]1(C[C@]12CCCC[C@@H]2C)[O-:10]>>CC[O:20][O:10][C@-:21]1C[C@]12CCCC[C@@H]2C 10=20;20,21=21
1075

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t8\t2; 7\tsigma\t1\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@@H]([C@@:22]12C[C@@:23]2([O-:10])OCC)C>>[H:20][O:10][C@-:23](C[C@:22]1=[CH:21]CCC[C@@H]1C)OCC 10=20;20,21=21,22;22,23=23
1075

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '26\tsigma\t10\t2; 9\tsigma\t8\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@]2(C[C@@]2([O-:10])OCC)[C@H](C1)C>>[H:20][O:10][C@]1(C[C@@]1([CH2-:23])[C@@H](C)C[CH:21]=[CH2:22])OCC 10=20;20,21=21,22;22,23=23
1075

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t8\t2; 9\tsigma\t10\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[C@@H]([C@@]12C[C@@]2([O-:10])OCC)C>>[H:20][O:10][C@]1(C[C@@]1([CH:21]=[CH2:22])[C@@H](C)C[CH2-:23])OCC 10=20;20,21=21,22;22,23=23
1075

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t7\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@]1(C[C@:21]12CCCC[C@@H:20]2C)[O-:10]>>CCO[C@]12C[C@@-:21]1CCCC[C@H:20]([O:10]2)C 10=20;20,21=21
1075

---

[H:10026][C:10010]1([C:10009]([C:10008]([C@:10007]2([C:10003]([C@@:10001]2([O-:10002])[O:10006][C:10005]([H:10018])([H:10019])[C:10004]([H:10015])([H:10016])[H:10017])([H:10020])[H:10021])[C@@:10012]([C:10011]1([H:10028])[H:10029])([H:10013])[C:10014]([H:10030])([H:10031])[H:10032])([H:10022])[H:10023])([H:10024])[H:10025])[H:10027].[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-C CCO[C@@]1(C[C@]12CCCC[C@@H]2C)[O-].CCO[C@@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21].CCO[C@@]1(C[C@]12CCCC[C@@H]2C)[O-] 10=20;20,21=21
n_O > σ^*_O-C CCO[C@@:21]1(C[C@]12CCCC[C@@H]2C)[O-:20].CCO[C@@]1(C[C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@-:21]1C[C@]12CCCC[C@@H]2C.CCO[C@@]1(C[C@]12CCCC[C@@H]2C)[O:10][O-:20] 10=20;20,21=21
1076

---

[H:14][C:1](=[C:2]([H:16])[N:3]1[C:10]([C:9]([C:8]([C:7]([C:6]1([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[H:15].[H:11][C:4]([H:12])([H:13])[Br:5]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '17\tsigma\t6\t2')
n_N > π_C=C > σ^*_C-Br [CH3:20][Br:21].[CH2:10]=[CH:11][N:12]1CCCCC1>>[CH3:20][CH2:10][CH:11]=[N+:12]1CCCCC1.[Br-:21] 10,11=10,20;12=11;20,21=21
n_N > π_C=C > σ^*_H-C [H:20][CH:21]1CCCC[N:12]1[CH:11]=[CH2:10].CBr>>[H:20][CH2:10][CH:11]=[N+:12]1CCCC[CH-:21]1.CBr 10,11=10,20;12=11;20,21=21
1078

---

[H:22][C:8]1([C:9]([C:10]([N+:4]([C:5]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:17])[C:3]([H:16])([C:2]([H:14])([H:15])[C:1]([H:11])([H:12])[H:13])[O:6][H:28])([H:26])[H:27])([H:24])[H:25])[H:23]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '14\tsigma\t2\t2; 3\tsigma\t4\t2')
n_O > σ^*_C-N CC[CH:20]([NH+:21]1CCCCC1)[OH:10]>>CC[CH:20]=[OH+:10].C1CC[NH:21]CC1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][CH:21](C)[CH:22]([NH+:23]1CCCCC1)[OH:10]>>[H:20][OH+:10][CH:22]=[CH:21]C.C1CC[NH:23]CC1 10=20;20,21=21,22;22,23=23
1081

---

[H:22][C:8]1([C:9]([C:10]([N+:4]([C:5]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:17])[C:3]([H:16])([C:2]([H:14])([H:15])[C:1]([H:11])([H:12])[H:13])[O:6][H:28])([H:26])[H:27])([H:24])[H:25])[H:23]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '4\tsigma\t10\t2')
n_O > σ^*_C-N CC[CH:20]([NH+:21]1CCCCC1)[OH:10]>>CC[CH:20]=[OH+:10].C1CC[NH:21]CC1 10=20;20,21=21
n_O > σ^*_N-C CCC([NH+:20]1[CH2:21]CCCC1)[OH:10]>>CCC1[NH+:20]([OH+:10]1)CCCC[CH2-:21] 10=20;20,21=21
1081

---

[H:22][C:8]1([C:9]([C:10]([N+:4]([C:5]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:17])[C:3]([H:16])([C:2]([H:14])([H:15])[C:1]([H:11])([H:12])[H:13])[O:6][H:28])([H:26])[H:27])([H:24])[H:25])[H:23]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '24\tsigma\t9\t2; 8\tsigma\t7\t2')
n_O > σ^*_C-N CC[CH:20]([NH+:21]1CCCCC1)[OH:10]>>CC[CH:20]=[OH+:10].C1CC[NH:21]CC1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[NH+](C1)C(CC)[OH:10]>>[H:20][OH+:10]C(CC)[NH+](C[CH2-:23])C[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
1081

---

[H:22][C:8]1([C:9]([C:10]([N+:4]([C:5]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:17])[C:3]([H:16])([C:2]([H:14])([H:15])[C:1]([H:11])([H:12])[H:13])[O:6][H:28])([H:26])[H:27])([H:24])[H:25])[H:23]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('7\tsigma\t8\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CC[CH:20]([NH+:21]1CCCCC1)[OH:10]>>CC[CH:20]=[OH+:10].C1CC[NH:21]CC1 10=20;20,21=21
σ_C-C > σ^*_C-N CC[CH:20]([NH+:21]1CC[CH2:11][CH2:10]C1)O>>CC[CH:20]([CH2:10]C[NH:21]CC[CH2+:11])O 10,11=10,20;20,21=21
1081

---

[H:10022][C:10008]1([C:10009]([C:10010]([N+:10004]([C:10005]([C:10007]1([H:10020])[H:10021])([H:10018])[H:10019])([H:10017])[C:10003]([H:10016])([C:10002]([H:10014])([H:10015])[C:10001]([H:10011])([H:10012])[H:10013])[O:10006][H:10028])([H:10026])[H:10027])([H:10024])[H:10025])[H:10023].[H:22][C:8]1([C:9]([C:10]([N+:4]([C:5]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:17])[C:3]([H:16])([C:2]([H:14])([H:15])[C:1]([H:11])([H:12])[H:13])[O:6][H:28])([H:26])[H:27])([H:24])[H:25])[H:23]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '10006\tsigma\t10028\t2')
n_O > σ^*_C-N CCC([NH+]1CCCCC1)O.CC[CH:20]([NH+:21]1CCCCC1)[OH:10]>>CC[CH:20]=[OH+:10].CCC([NH+]1CCCCC1)O.C1CC[NH:21]CC1 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]C(CC)[NH+]1CCCCC1.CCC([NH+]1CCCCC1)[OH:10]>>[H-:21].CCC([NH+]1CCCCC1)[OH+:10][O:20]C(CC)[NH+]2CCCCC2 10=20;20,21=21
1082

---

[H:17][C:1](=[C:2]([H:19])[N:3]1[C:11]([C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])[H:18].[H:12][C:6]([H:13])([H:14])[C:4]([H:15])([H:16])[Br:5]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_N > π_C=C > σ^*_C-Br C[CH2:20][Br:21].[CH2:10]=[CH:11][N:12]1CCCCC1>>C[CH2:20][CH2:10][CH:11]=[N+:12]1CCCCC1.[Br-:21] 10,11=10,20;12=11;20,21=21
n_N > π_C=C > σ^*_C-C CCBr.[CH2:10]=[CH:11][N:12]1CC[CH2:21][CH2:20]C1>>CCBr.[CH2-:21]CC[N+:12]1=[CH:11][CH2:10][CH2:20]C1 10,11=10,20;12=11;20,21=21
1084

---

[H:17][C:1](=[C:2]([H:19])[N:3]1[C:11]([C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])[H:18].[H:12][C:6]([H:13])([H:14])[C:4]([H:15])([H:16])[Br:5]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2', '4\tsigma\t5\t2')
n_N > π_C=C > σ^*_C-Br C[CH2:20][Br:21].[CH2:10]=[CH:11][N:12]1CCCCC1>>C[CH2:20][CH2:10][CH:11]=[N+:12]1CCCCC1.[Br-:21] 10,11=10,20;12=11;20,21=21
π_C=C > σ^*_C-Br C[CH2:20][Br:21].[CH2:10]=[CH:11]N1CCCCC1>>C[CH2:20][CH2:10][CH+:11]N1CCCCC1.[Br-:21] 10,11=10,20;20,21=21
1084

---

[H:17][C:1](=[C:2]([H:19])[N:3]1[C:11]([C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])[H:18].[H:12][C:6]([H:13])([H:14])[C:4]([H:15])([H:16])[Br:5]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('20\tsigma\t7\t2', '4\tsigma\t5\t2')
n_N > π_C=C > σ^*_C-Br C[CH2:20][Br:21].[CH2:10]=[CH:11][N:12]1CCCCC1>>C[CH2:20][CH2:10][CH:11]=[N+:12]1CCCCC1.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_C-Br [H:10][CH:11]1CCCCN1C=C.C[CH2:20][Br:21]>>[H:10][CH2:20]C.C=CN1CCCC[CH+:11]1.[Br-:21] 10,11=10,20;20,21=21
1084

---

[H:25][C:9]1([C:10]([C:11]([N+:4]([C:7]([C:8]1([H:23])[H:24])([H:21])[H:22])([H:20])[C:3]([H:19])([C:5]([H:17])([H:18])[C:2]([H:15])([H:16])[C:1]([H:12])([H:13])[H:14])[O:6][H:31])([H:29])[H:30])([H:27])[H:28])[H:26]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '8\tsigma\t23\t2')
n_O > σ^*_C-N CCC[CH:20]([NH+:21]1CCCCC1)[OH:10]>>CCC[CH:20]=[OH+:10].C1CC[NH:21]CC1 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCC[NH+](C1)C(CCC)[OH:10]>>[H-:21].CCCC1[NH+]2CCC[CH:20](C2)[OH+:10]1 10=20;20,21=21
1087

---

[H:25][C:9]1([C:10]([C:11]([N+:4]([C:7]([C:8]1([H:23])[H:24])([H:21])[H:22])([H:20])[C:3]([H:19])([C:5]([H:17])([H:18])[C:2]([H:15])([H:16])[C:1]([H:12])([H:13])[H:14])[O:6][H:31])([H:29])[H:30])([H:27])[H:28])[H:26]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('8\tsigma\t7\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CCC[CH:20]([NH+:21]1CCCCC1)[OH:10]>>CCC[CH:20]=[OH+:10].C1CC[NH:21]CC1 10=20;20,21=21
σ_C-C > σ^*_C-N CCC[CH:20]([NH+:21]1CCC[CH2:10][CH2:11]1)O>>CCC[CH:20]([CH2:10]CCC[NH:21][CH2+:11])O 10,11=10,20;20,21=21
1087

---

[H:25][C:9]1([C:10]([C:11]([N+:4]([C:7]([C:8]1([H:23])[H:24])([H:21])[H:22])([H:20])[C:3]([H:19])([C:5]([H:17])([H:18])[C:2]([H:15])([H:16])[C:1]([H:12])([H:13])[H:14])[O:6][H:31])([H:29])[H:30])([H:27])[H:28])[H:26]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('31\tsigma\t6\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CCC[CH:20]([NH+:21]1CCCCC1)[OH:10]>>CCC[CH:20]=[OH+:10].C1CC[NH:21]CC1 10=20;20,21=21
σ_H-O > σ^*_C-N [H:10][O:11][CH:20](CCC)[NH+:21]1CCCCC1>>[H:10][CH:20](CCC)[O+:11].C1CC[NH:21]CC1 10,11=10,20;20,21=21
1087

---

[H:10025][C:10009]1([C:10010]([C:10011]([N+:10004]([C:10007]([C:10008]1([H:10023])[H:10024])([H:10021])[H:10022])([H:10020])[C:10003]([H:10019])([C:10005]([H:10017])([H:10018])[C:10002]([H:10015])([H:10016])[C:10001]([H:10012])([H:10013])[H:10014])[O:10006][H:10031])([H:10029])[H:10030])([H:10027])[H:10028])[H:10026].[H:25][C:9]1([C:10]([C:11]([N+:4]([C:7]([C:8]1([H:23])[H:24])([H:21])[H:22])([H:20])[C:3]([H:19])([C:5]([H:17])([H:18])[C:2]([H:15])([H:16])[C:1]([H:12])([H:13])[H:14])[O:6][H:31])([H:29])[H:30])([H:27])[H:28])[H:26]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('10003\tsigma\t10006\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CCCC([NH+]1CCCCC1)O.CCC[CH:20]([NH+:21]1CCCCC1)[OH:10]>>CCC[CH:20]=[OH+:10].CCCC([NH+]1CCCCC1)O.C1CC[NH:21]CC1 10=20;20,21=21
σ_C-O > σ^*_C-N CCC[CH:10]([NH+]1CCCCC1)[OH:11].CCC[CH:20]([NH+:21]1CCCCC1)O>>CCC[CH:10]([CH:20](CCC)O)[NH+]1CCCCC1.C1CC[NH:21]CC1.[OH+:11] 10,11=10,20;20,21=21
1089

---

[H:30][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:31])[H:32])[C:4]([H:35])([H:36])[Br:5])[H:33])[H:34].[H:17][C:1](=[C:2]([H:19])[N:3]1[C:10]([C:9]([C:8]([C:7]([C:6]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])[H:18]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '11\tpi\t16\t2; 15\tpi\t14\t2')
n_N > π_C=C > σ^*_C-Br [CH2:10]=[CH:11][N:12]1CCCCC1.c1ccc(cc1)[CH2:20][Br:21]>>c1ccc(cc1)[CH2:20][CH2:10][CH:11]=[N+:12]2CCCCC2.[Br-:21] 10,11=10,20;12=11;20,21=21
n_N > π_C=C > π^*_C-C > π^*_C-C [CH2:10]=[CH:11][N:12]1CCCCC1.[cH:20]1[cH:21][cH:22][c:23](cc1)CBr>>[cH:21]=[cH:22].C1CC[N+:12](=[CH:11][CH2:10][cH:20]=cc=[c-:23]CBr)CC1 10,11=10,20;12=11;20,21=21,22;22,23=23
1090

---

[H:30][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:31])[H:32])[C:4]([H:35])([H:36])[Br:5])[H:33])[H:34].[H:17][C:1](=[C:2]([H:19])[N:3]1[C:10]([C:9]([C:8]([C:7]([C:6]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])[H:18]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '16\tpi\t11\t2')
n_N > π_C=C > σ^*_C-Br [CH2:10]=[CH:11][N:12]1CCCCC1.c1ccc(cc1)[CH2:20][Br:21]>>c1ccc(cc1)[CH2:20][CH2:10][CH:11]=[N+:12]2CCCCC2.[Br-:21] 10,11=10,20;12=11;20,21=21
n_N > π_C=C > π^*_C-C [CH2:10]=[CH:11][N:12]1CCCCC1.[cH:21]1[cH:20]cc(cc1)CBr>>[cH-:21]=cc=c(c=[cH:20][CH2:10][CH:11]=[N+:12]1CCCCC1)CBr 10,11=10,20;12=11;20,21=21
1090

---

[H:30][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:31])[H:32])[C:4]([H:35])([H:36])[Br:5])[H:33])[H:34].[H:17][C:1](=[C:2]([H:19])[N:3]1[C:10]([C:9]([C:8]([C:7]([C:6]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])[H:18]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t3\t2', '4\tsigma\t5\t2')
n_N > π_C=C > σ^*_C-Br [CH2:10]=[CH:11][N:12]1CCCCC1.c1ccc(cc1)[CH2:20][Br:21]>>c1ccc(cc1)[CH2:20][CH2:10][CH:11]=[N+:12]2CCCCC2.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-N > σ^*_C-Br C=[CH:10][N:11]1CCCCC1.c1ccc(cc1)[CH2:20][Br:21]>>C=[CH:10][CH2:20]c1ccccc1.C1CC[N+:11]CC1.[Br-:21] 10,11=10,20;20,21=21
1090

---

[H:30][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:31])[H:32])[C:4]([H:35])([H:36])[Br:5])[H:33])[H:34].[H:17][C:1](=[C:2]([H:19])[N:3]1[C:10]([C:9]([C:8]([C:7]([C:6]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])[H:18]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t10\t2', '4\tsigma\t5\t2')
n_N > π_C=C > σ^*_C-Br [CH2:10]=[CH:11][N:12]1CCCCC1.c1ccc(cc1)[CH2:20][Br:21]>>c1ccc(cc1)[CH2:20][CH2:10][CH:11]=[N+:12]2CCCCC2.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_N-C > σ^*_C-Br C=C[N:10]1[CH2:11]CCCC1.c1ccc(cc1)[CH2:20][Br:21]>>C=C[N:10](CCCC[CH2+:11])[CH2:20]c1ccccc1.[Br-:21] 10,11=10,20;20,21=21
1090

---

[H:30][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:31])[H:32])[C:4]([H:35])([H:36])[Br:5])[H:33])[H:34].[H:17][C:1](=[C:2]([H:19])[N:3]1[C:10]([C:9]([C:8]([C:7]([C:6]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])[H:18]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t3\t2', '4\tsigma\t5\t2')
n_N > π_C=C > σ^*_C-Br [CH2:10]=[CH:11][N:12]1CCCCC1.c1ccc(cc1)[CH2:20][Br:21]>>c1ccc(cc1)[CH2:20][CH2:10][CH:11]=[N+:12]2CCCCC2.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-N > σ^*_C-Br C=C[N:11]1CCCC[CH2:10]1.c1ccc(cc1)[CH2:20][Br:21]>>C=C[N+:11]CCCC[CH2:10][CH2:20]c1ccccc1.[Br-:21] 10,11=10,20;20,21=21
1090

---

[H:30][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:31])[H:32])[C:4]([H:35])([H:36])[Br:5])[H:33])[H:34].[H:17][C:1](=[C:2]([H:19])[N:3]1[C:10]([C:9]([C:8]([C:7]([C:6]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])[H:18]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t6\t2', '4\tsigma\t5\t2')
n_N > π_C=C > σ^*_C-Br [CH2:10]=[CH:11][N:12]1CCCCC1.c1ccc(cc1)[CH2:20][Br:21]>>c1ccc(cc1)[CH2:20][CH2:10][CH:11]=[N+:12]2CCCCC2.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_C-Br C=CN1CCC[CH2:10][CH2:11]1.c1ccc(cc1)[CH2:20][Br:21]>>C=CN([CH2+:11])CCC[CH2:10][CH2:20]c1ccccc1.[Br-:21] 10,11=10,20;20,21=21
1090

---

[H:30][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:31])[H:32])[C:4]([H:35])([H:36])[Br:5])[H:33])[H:34].[H:17][C:1](=[C:2]([H:19])[N:3]1[C:10]([C:9]([C:8]([C:7]([C:6]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])[H:18]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('30\tsigma\t11\t2', '4\tsigma\t5\t2')
n_N > π_C=C > σ^*_C-Br [CH2:10]=[CH:11][N:12]1CCCCC1.c1ccc(cc1)[CH2:20][Br:21]>>c1ccc(cc1)[CH2:20][CH2:10][CH:11]=[N+:12]2CCCCC2.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_C-Br [H:10][c:11]1ccc(cc1)[CH2:20][Br:21].C=CN1CCCCC1>>[H:10][CH2:20]c1cc[c+:11]cc1.C=CN1CCCCC1.[Br-:21] 10,11=10,20;20,21=21
1090

---

[H:17][c:1]1[c:9]([c:8]([c:7]([c:5]([c:2]1[H:18])[H:19])[C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[C:3]([H:26])([N+:4]2([C:16]([C:15]([C:14]([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:27])[O:6][H:38])[H:20])[H:21]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '9\tpi\t1\t2; 2\tpi\t5\t2')
n_O > σ^*_C-N c1ccc(cc1)CC[CH:20]([NH+:21]2CCCCC2)[OH:10]>>c1ccc(cc1)CC[CH:20]=[OH+:10].C1CC[NH:21]CC1 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C [cH:21]1[cH:20]cc([cH:23][cH:22]1)CCC([NH+]2CCCCC2)[OH:10]>>[cH-:23]=c1c[cH:20][OH+:10]C(CC1)[NH+]2CCCCC2.[cH:21]=[cH:22] 10=20;20,21=21,22;22,23=23
1093

---

[H:17][c:1]1[c:9]([c:8]([c:7]([c:5]([c:2]1[H:18])[H:19])[C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[C:3]([H:26])([N+:4]2([C:16]([C:15]([C:14]([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:27])[O:6][H:38])[H:20])[H:21]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '8\tpi\t7\t2')
n_O > σ^*_C-N c1ccc(cc1)CC[CH:20]([NH+:21]2CCCCC2)[OH:10]>>c1ccc(cc1)CC[CH:20]=[OH+:10].C1CC[NH:21]CC1 10=20;20,21=21
n_O > π^*_C-C c1c[cH:20][c:21](cc1)CCC([NH+]2CCCCC2)[OH:10]>>c1cc[c-:21]CCC([OH+:10][cH:20]c1)[NH+]2CCCCC2 10=20;20,21=21
1093

---

[H:17][c:1]1[c:9]([c:8]([c:7]([c:5]([c:2]1[H:18])[H:19])[C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[C:3]([H:26])([N+:4]2([C:16]([C:15]([C:14]([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:27])[O:6][H:38])[H:20])[H:21]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '12\tsigma\t4\t2')
n_O > σ^*_C-N c1ccc(cc1)CC[CH:20]([NH+:21]2CCCCC2)[OH:10]>>c1ccc(cc1)CC[CH:20]=[OH+:10].C1CC[NH:21]CC1 10=20;20,21=21
n_O > σ^*_C-N c1ccc(cc1)CCC([NH+:21]2CCCC[CH2:20]2)[OH:10]>>c1ccc(cc1)CCC2[NH:21]CCCC[CH2:20][OH+:10]2 10=20;20,21=21
1093

---

[H:17][c:1]1[c:9]([c:8]([c:7]([c:5]([c:2]1[H:18])[H:19])[C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[C:3]([H:26])([N+:4]2([C:16]([C:15]([C:14]([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:27])[O:6][H:38])[H:20])[H:21]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '30\tsigma\t13\t2; 12\tsigma\t4\t2')
n_O > σ^*_C-N c1ccc(cc1)CC[CH:20]([NH+:21]2CCCCC2)[OH:10]>>c1ccc(cc1)CC[CH:20]=[OH+:10].C1CC[NH:21]CC1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][CH:21]1CCC[NH+:23]([CH2:22]1)C(CCc2ccccc2)[OH:10]>>[H:20][OH+:10]C(CCc1ccccc1)[NH:23]CCC[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
1093

---

[H:17][c:1]1[c:9]([c:8]([c:7]([c:5]([c:2]1[H:18])[H:19])[C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[C:3]([H:26])([N+:4]2([C:16]([C:15]([C:14]([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:27])[O:6][H:38])[H:20])[H:21]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '13\tsigma\t12\t2')
n_O > σ^*_C-N c1ccc(cc1)CC[CH:20]([NH+:21]2CCCCC2)[OH:10]>>c1ccc(cc1)CC[CH:20]=[OH+:10].C1CC[NH:21]CC1 10=20;20,21=21
n_O > σ^*_C-C c1ccc(cc1)CCC([NH+]2CCC[CH2:20][CH2:21]2)[OH:10]>>[CH2-:21][NH+]1CCC[CH2:20][OH+:10]C1CCc2ccccc2 10=20;20,21=21
1093

---

[H:17][c:1]1[c:9]([c:8]([c:7]([c:5]([c:2]1[H:18])[H:19])[C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[C:3]([H:26])([N+:4]2([C:16]([C:15]([C:14]([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:27])[O:6][H:38])[H:20])[H:21]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '32\tsigma\t14\t2; 13\tsigma\t30\t2')
n_O > σ^*_C-N c1ccc(cc1)CC[CH:20]([NH+:21]2CCCCC2)[OH:10]>>c1ccc(cc1)CC[CH:20]=[OH+:10].C1CC[NH:21]CC1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CC[NH+](C[CH:22]1[H:23])C(CCc2ccccc2)[OH:10]>>[H-:23].[H:20][OH+:10]C(CCc1ccccc1)[NH+]2CC[CH:21]=[CH:22]C2 10=20;20,21=21,22;22,23=23
1093

---

[H:17][c:1]1[c:9]([c:8]([c:7]([c:5]([c:2]1[H:18])[H:19])[C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[C:3]([H:26])([N+:4]2([C:16]([C:15]([C:14]([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:27])[O:6][H:38])[H:20])[H:21]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '17\tsigma\t1\t2')
n_O > σ^*_C-N c1ccc(cc1)CC[CH:20]([NH+:21]2CCCCC2)[OH:10]>>c1ccc(cc1)CC[CH:20]=[OH+:10].C1CC[NH:21]CC1 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1)CCC([NH+]2CCCCC2)[OH:10]>>[H:20][OH+:10]C(CCc1cc[c-:21]cc1)[NH+]2CCCCC2 10=20;20,21=21
1093

---

[H:17][c:1]1[c:9]([c:8]([c:7]([c:5]([c:2]1[H:18])[H:19])[C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[C:3]([H:26])([N+:4]2([C:16]([C:15]([C:14]([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:27])[O:6][H:38])[H:20])[H:21]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N c1ccc(cc1)CC[CH:20]([NH+:21]2CCCCC2)[OH:10]>>c1ccc(cc1)CC[CH:20]=[OH+:10].C1CC[NH:21]CC1 10=20;20,21=21
σ_C:C > σ^*_C-N [cH:10]1ccc(c[cH:11]1)CC[CH:20]([NH+:21]2CCCCC2)O>>c1cc2c[cH+:11][cH:10]1[CH:20](CC2)O.C1CC[NH:21]CC1 10,11=10,20;20,21=21
1093

---

[H:18][C:6](=[N+:7]1[C:12]([C:11]([C:10]([C:9]([C:8]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[C:5]([H:16])([H:17])[C@@:1]([C:4]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > σ^*_C-Cl C[C@:20](CC=[N+]1CCCCC1)([O-:10])[Cl:21]>>C[C@:20](=[O:10])CC=[N+]1CCCCC1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@]([CH2:20][CH:21]=[N+]1CCCCC1)([O-:10])Cl>>C[C@@]1([CH2:20][O:10]1)Cl.[CH-:21]=[N+]1CCCCC1 10=20;20,21=21
1096

---

[H:18][C:6](=[N+:7]1[C:12]([C:11]([C:10]([C:9]([C:8]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[C:5]([H:16])([H:17])[C@@:1]([C:4]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t16\t2')
n_O > σ^*_C-Cl C[C@:20](CC=[N+]1CCCCC1)([O-:10])[Cl:21]>>C[C@:20](=[O:10])CC=[N+]1CCCCC1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C=[N+]1CCCCC1)[C@@](C)([O-:10])Cl>>[H-:21].C[C@@]1([CH:20]([O:10]1)C=[N+]2CCCCC2)Cl 10=20;20,21=21
1096

---

[H:18][C:6](=[N+:7]1[C:12]([C:11]([C:10]([C:9]([C:8]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[C:5]([H:16])([H:17])[C@@:1]([C:4]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t23\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@:20](CC=[N+]1CCCCC1)([O-:10])[Cl:21]>>C[C@:20](=[O:10])CC=[N+]1CCCCC1.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH:10]1CC[N+](=CC[C@@:20](C)([O-])[Cl:21])CC1>>[H+:11].C[C@@:20]1(CC=[N+]2CC[CH:10]1CC2)[O-].[Cl-:21] 10,11=10,20;20,21=21
1096

---

[H:24][C:10]1([C:11]([C:12]([N+:4]([C:8]([C:9]1([H:22])[H:23])([H:20])[H:21])([H:19])[C:3]([H:18])([C:7]([H:16])([H:17])[C:2](=[O:5])[C:1]([H:13])([H:14])[H:15])[O:6][H:30])([H:28])[H:29])([H:26])[H:27])[H:25]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_C-N CC(=O)C[CH:20]([NH+:21]1CCCCC1)[OH:10]>>CC(=O)C[CH:20]=[OH+:10].C1CC[NH:21]CC1 10=20;20,21=21
n_O > σ^*_C-C CC(=O)CC([NH+]1CC[CH2:20][CH2:21]C1)[OH:10]>>CC(=O)CC1[NH+](CC[CH2:20][OH+:10]1)C[CH2-:21] 10=20;20,21=21
1099

---

[H:24][C:10]1([C:11]([C:12]([N+:4]([C:8]([C:9]1([H:22])[H:23])([H:20])[H:21])([H:19])[C:3]([H:18])([C:7]([H:16])([H:17])[C:2](=[O:5])[C:1]([H:13])([H:14])[H:15])[O:6][H:30])([H:28])[H:29])([H:26])[H:27])[H:25]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('2\tpi\t5\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CC(=O)C[CH:20]([NH+:21]1CCCCC1)[OH:10]>>CC(=O)C[CH:20]=[OH+:10].C1CC[NH:21]CC1 10=20;20,21=21
π_C=O > σ^*_C-N C[C:10](=[O:11])C[CH:20]([NH+:21]1CCCCC1)O>>C[C:10]1(C[CH:20]1O)[O+:11].C1CC[NH:21]CC1 10,11=10,20;20,21=21
1099

---

[H:18][C:6](=[N+:7]1[C:12]([C:11]([C:10]([C:9]([C:8]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[C:5]([H:16])([H:17])[C@:1]([C:4]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t4\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@@:20](CC=[N+]1CCCCC1)([O-:10])[Cl:21]>>C[C@@:20](=[O:10])CC=[N+]1CCCCC1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-Cl [H:20][CH2:21][C@@:22](CC=[N+]1CCCCC1)([O-:10])[Cl:23]>>[H:20][O:10][C@:22](=[CH2:21])CC=[N+]1CCCCC1.[Cl-:23] 10=20;20,21=21,22;22,23=23
1102

---

[H:18][C:6](=[N+:7]1[C:12]([C:11]([C:10]([C:9]([C:8]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[C:5]([H:16])([H:17])[C@:1]([C:4]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tpi\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@@:20](CC=[N+]1CCCCC1)([O-:10])[Cl:21]>>C[C@@:20](=[O:10])CC=[N+]1CCCCC1.[Cl-:21] 10=20;20,21=21
π_C=N > σ^*_C-Cl C[C@@:20](C[CH:10]=[N+:11]1CCCCC1)([O-])[Cl:21]>>C[C@:20]1(C[CH:10]1[N+2:11]2CCCCC2)[O-].[Cl-:21] 10,11=10,20;20,21=21
1102

---

[H:18][C:6](=[N+:7]1[C:12]([C:11]([C:10]([C:9]([C:8]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[C:5]([H:16])([H:17])[C@:1]([C:4]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t19\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@@:20](CC=[N+]1CCCCC1)([O-:10])[Cl:21]>>C[C@@:20](=[O:10])CC=[N+]1CCCCC1.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH:10]1CCCC[N+]1=CC[C@:20](C)([O-])[Cl:21]>>[H+:11].C[C@:20]1(CC=[N+]2[CH:10]1CCCC2)[O-].[Cl-:21] 10,11=10,20;20,21=21
1102

---

[H:18][C:6](=[N+:7]1[C:12]([C:11]([C:10]([C:9]([C:8]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[C:5]([H:16])([H:17])[C@:1]([C:4]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('23\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@@:20](CC=[N+]1CCCCC1)([O-:10])[Cl:21]>>C[C@@:20](=[O:10])CC=[N+]1CCCCC1.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH:11]1CC[N+](=CC[C@:20](C)([O-])[Cl:21])CC1>>[H:10][C@@:20](C)(CC=[N+]1CC[CH+:11]CC1)[O-].[Cl-:21] 10,11=10,20;20,21=21
1102

---

[H:14]/[C:1](=[C:3](\[C:6]([H:11])([H:12])[H:13])/[O-:2])/[C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[C:9]([H:19])([H:20])[C:4]([H:21])([H:22])[Br:5].[Na+:10]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsigma\t14\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[CH:10]/CCC[CH2:20][Br:21])/[O-:12].[Na+]>>C[C:11](=[O:12])[CH:10]1CCC[CH2:20]1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_C-Br [H:11]/[C:10](=C(\C)/[O-])/CCC[CH2:20][Br:21].[Na+]>>[H+:11].C/C(=[C:10]\1/CCC[CH2:20]1)/[O-].[Na+].[Br-:21] 10,11=10,20;20,21=21
1105

---

[H:14]/[C:1](=[C:3](\[C:6]([H:11])([H:12])[H:13])/[O-:2])/[C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[C:9]([H:19])([H:20])[C:4]([H:21])([H:22])[Br:5].[Na+:10]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 7\tsigma\t8\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[CH:10]/CCC[CH2:20][Br:21])/[O-:12].[Na+]>>C[C:11](=[O:12])[CH:10]1CCC[CH2:20]1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π_C=C > σ^*_C-Br C/[C:10](=[CH:11]/[CH2:12][CH2:13]C[CH2:20][Br:21])/[O-].[Na+]>>C[C:10]([CH2:20]C[CH2+:13])([CH:11]=[CH2:12])[O-].[Na+].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
1105

---

[H:14]/[C:1](=[C:3](\[C:6]([H:11])([H:12])[H:13])/[O-:2])/[C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[C:9]([H:19])([H:20])[C:4]([H:21])([H:22])[Br:5].[Na+:10]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('9\tsigma\t8\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[CH:10]/CCC[CH2:20][Br:21])/[O-:12].[Na+]>>C[C:11](=[O:12])[CH:10]1CCC[CH2:20]1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_C-Br C/C(=C/C[CH2:11][CH2:10][CH2:20][Br:21])/[O-].[Na+]>>C/C(=C/C[CH2+:11])/[O-].[CH2:10]=[CH2:20].[Na+].[Br-:21] 10,11=10,20;20,21=21
1105

---

[H:10014]/[C:10001](=[C:10003](\[C:10006]([H:10011])([H:10012])[H:10013])/[O-:10002])/[C:10007]([H:10015])([H:10016])[C:10008]([H:10017])([H:10018])[C:10009]([H:10019])([H:10020])[C:10004]([H:10021])([H:10022])[Br:10005].[H:14]/[C:1](=[C:3](\[C:6]([H:11])([H:12])[H:13])/[O-:2])/[C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[C:9]([H:19])([H:20])[C:4]([H:21])([H:22])[Br:5].[Na+:10]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t3\t2; 2\tsp3\tNone\t2', '10015\tsigma\t10007\t2; 10001\tpi\t10003\t2')
n_O > π_C=C > σ^*_C-Br C/C(=C/CCCCBr)/[O-].C/[C:11](=[CH:10]/CCC[CH2:20][Br:21])/[O-:12].[Na+]>>C/C(=C/CCCCBr)/[O-].C[C:11](=[O:12])[CH:10]1CCC[CH2:20]1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=C [H:20][CH:21](CCCBr)/[CH:22]=[C:23](/C)\[O-].C/[C:11](=[CH:10]/CCCCBr)/[O-:12].[Na+]>>[H:20][CH:10](CCCCBr)[C:11](=[O:12])C.C[C-:23]([CH:22]=[CH:21]CCCBr)[O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
1106

---

[H:15]/[C:1](=[C:3](\[C:6]([H:12])([H:13])[H:14])/[O-:2])/[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[C:4]([H:24])([H:25])[Br:5].[Na+:11]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('18\tsigma\t8\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[CH:10]/CCCC[CH2:20][Br:21])/[O-:12].[Na+]>>C[C:11](=[O:12])[CH:10]1CCCC[CH2:20]1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_C-Br [H:10][CH:11](CC[CH2:20][Br:21])C/C=C(/C)\[O-].[Na+]>>[H:10][CH2:20]CC[CH+:11]C/C=C(/C)\[O-].[Na+].[Br-:21] 10,11=10,20;20,21=21
1108

---

[H:10015]/[C:10001](=[C:10003](\[C:10006]([H:10012])([H:10013])[H:10014])/[O-:10002])/[C:10007]([H:10016])([H:10017])[C:10008]([H:10018])([H:10019])[C:10009]([H:10020])([H:10021])[C:10010]([H:10022])([H:10023])[C:10004]([H:10024])([H:10025])[Br:10005].[H:15]/[C:1](=[C:3](\[C:6]([H:12])([H:13])[H:14])/[O-:2])/[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[C:4]([H:24])([H:25])[Br:5].[Na+:11]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t3\t2; 2\tsp3\tNone\t2', '10003\tsigma\t10006\t2')
n_O > π_C=C > σ^*_C-Br C/C(=C/CCCCCBr)/[O-].C/[C:11](=[CH:10]/CCCC[CH2:20][Br:21])/[O-:12].[Na+]>>C/C(=C/CCCCCBr)/[O-].C[C:11](=[O:12])[CH:10]1CCCC[CH2:20]1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH3:21]/[C:20](=C/CCCCCBr)/[O-].C/[C:11](=[CH:10]/CCCCCBr)/[O-:12].[Na+]>>[CH3-:21].C[C:11](=[O:12])[CH:10](CCCCCBr)/[C:20](=C\CCCCCBr)/[O-].[Na+] 10,11=10,20;12=11;20,21=21
1109

---

[H:9][C:2](=[C:3]([C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:4]([H:15])([H:16])[Br:5])[O-:1])[H:10].[Na+:8]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t11\t2')
n_O > σ^*_C-Br C=C(CC[CH2:20][Br:21])[O-:10].[Na+]>>C=C1CC[CH2:20][O:10]1.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CCBr)C(=C)[O-:10].[Na+]>>[H-:21].C=C1[CH:20]([O:10]1)CCBr.[Na+] 10=20;20,21=21
1111

---

[H:9][C:2](=[C:3]([C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:4]([H:15])([H:16])[Br:5])[O-:1])[H:10].[Na+:8]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '15\tsigma\t4\t2; 7\tsigma\t6\t2')
n_O > σ^*_C-Br C=C(CC[CH2:20][Br:21])[O-:10].[Na+]>>C=C1CC[CH2:20][O:10]1.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH2:23]C(=C)[O-:10])Br.[Na+]>>[H:20][O:10]C(=C)[CH2-:23].[CH2:22]=[CH:21]Br.[Na+] 10=20;20,21=21,22;22,23=23
1111

---

[H:10009][C:10002](=[C:10003]([C:10006]([H:10011])([H:10012])[C:10007]([H:10013])([H:10014])[C:10004]([H:10015])([H:10016])[Br:10005])[O-:10001])[H:10010].[H:9][C:2](=[C:3]([C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:4]([H:15])([H:16])[Br:5])[O-:1])[H:10].[Na+:8]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsigma\t10004\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C=C(CCCBr)[O-].C=C(CC[CH2:20][Br:21])[O-:10].[Na+]>>C=C1CC[CH2:20][O:10]1.C=C(CCCBr)[O-].[Na+].[Br-:21] 10=20;20,21=21
σ_Br-C > σ^*_C-Br C=C(CC[CH2:11][Br:10])[O-].C=C(CC[CH2:20][Br:21])[O-].[Na+]>>C=C(CC[CH2+:11])[O-].C=C(CC[CH2:20][Br:10])[O-].[Na+].[Br-:21] 10,11=10,20;20,21=21
1113

---

[H:8][C:1](=[C:10]([C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:6]([H:15])([H:16])[C:4]([H:17])([H:18])[Br:5])[O:20])[H:9].[Na+:7]
('1\tpi\t10\t2; 20\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsigma\t8\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br [CH2:10]=[C:11](CCC[CH2:20][Br:21])[O:12].[Na+]>>C1CC[C:11](=[O+:12])[CH2:10][CH2:20]1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_C-Br [H:11][CH:10]=C(CCC[CH2:20][Br:21])[O].[Na+]>>[H+:11].C1CCC(=[CH:10][CH2:20]1)[O].[Na+].[Br-:21] 10,11=10,20;20,21=21
1114

---

[H:8][C:1](=[C:10]([C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:6]([H:15])([H:16])[C:4]([H:17])([H:18])[Br:5])[O:20])[H:9].[Na+:7]
('1\tpi\t10\t2; 20\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t13\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br [CH2:10]=[C:11](CCC[CH2:20][Br:21])[O:12].[Na+]>>C1CC[C:11](=[O+:12])[CH2:10][CH2:20]1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_C-Br [H:11][CH:10](C[CH2:20][Br:21])CC(=C)[O].[Na+]>>[H+:11].C=C(C[CH:10]1C[CH2:20]1)[O].[Na+].[Br-:21] 10,11=10,20;20,21=21
1114

---

[H:8][C:1](=[C:10]([C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:6]([H:15])([H:16])[C:4]([H:17])([H:18])[Br:5])[O:20])[H:9].[Na+:7]
('1\tpi\t10\t2; 20\tsp3\tNone\t2', '4\tsigma\t5\t2') ('20\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br [CH2:10]=[C:11](CCC[CH2:20][Br:21])[O:12].[Na+]>>C1CC[C:11](=[O+:12])[CH2:10][CH2:20]1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > σ^*_C-Br C=C(CCC[CH2:20][Br:21])[O:10].[Na+]>>C=C1CCC[CH2:20][O+:10]1.[Na+].[Br-:21] 10=20;20,21=21
1114

---

[H:12][C-:1]([C:2]#[N:3])[C:6]#[N:7].[H:9][C:4]([H:10])([H:11])[Br:5].[Na+:8]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\ts\tNone\t0')
n_C > σ^*_C-Br [CH3:20][Br:21].[CH-:10](C#N)C#N.[Na+]>>[CH3:20][CH:10](C#N)C#N.[Na+].[Br-:21] 10=20;20,21=21
n_C > p_Na CBr.[CH-:10](C#N)C#N.[Na+:20]>>CBr.C(#N)[CH:10](C#N)[Na:20] 10=20
1117

---

[H:12][C-:1]([C:2]#[N:3])[C:6]#[N:7].[H:9][C:4]([H:10])([H:11])[Br:5].[Na+:8]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsigma\t12\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br [CH3:20][Br:21].[CH-:10](C#N)C#N.[Na+]>>[CH3:20][CH:10](C#N)C#N.[Na+].[Br-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Br [H:11][C-:10](C#N)C#N.[CH3:20][Br:21].[Na+]>>[H+:11].[CH3:20][C-:10](C#N)C#N.[Na+].[Br-:21] 10,11=10,20;20,21=21
1117

---

[H:12][C-:1]([C:2]#[N:3])[C:6]#[N:7].[H:10009][C:10004]([H:10010])([H:10011])[Br:10005].[H:9][C:4]([H:10])([H:11])[Br:5].[Na+:8]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsigma\t10004\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br CBr.[CH3:20][Br:21].[CH-:10](C#N)C#N.[Na+]>>[CH3:20][CH:10](C#N)C#N.CBr.[Na+].[Br-:21] 10=20;20,21=21
σ_Br-C > σ^*_C-Br [CH3:11][Br:10].[CH3:20][Br:21].[CH-](C#N)C#N.[Na+]>>[CH3+:11].[CH3:20][Br:10].[CH-](C#N)C#N.[Na+].[Br-:21] 10,11=10,20;20,21=21
1119

---

[H:15][c:2]1[c:9]([c:8]([c:7]([c:6]([c:3]1[H:16])[H:17])[C:4]([H:20])([H:21])[Br:5])[H:18])[H:19].[H:22][C-:1]([C:10]#[N:11])[C:12]#[N:13].[Na+:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t2\t2')
n_C > σ^*_C-Br c1ccc(cc1)[CH2:20][Br:21].[CH-:10](C#N)C#N.[Na+]>>c1ccc(cc1)[CH2:20][CH:10](C#N)C#N.[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_C:C [cH:21]1ccc(c[cH:20]1)CBr.[CH-:10](C#N)C#N.[Na+]>>[cH-:21]1ccc(c[cH:20]1[CH:10](C#N)C#N)CBr.[Na+] 10=20;20,21=21
1123

---

[H:15][c:2]1[c:9]([c:8]([c:7]([c:6]([c:3]1[H:16])[H:17])[C:4]([H:20])([H:21])[Br:5])[H:18])[H:19].[H:22][C-:1]([C:10]#[N:11])[C:12]#[N:13].[Na+:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '17\tsigma\t6\t2')
n_C > σ^*_C-Br c1ccc(cc1)[CH2:20][Br:21].[CH-:10](C#N)C#N.[Na+]>>c1ccc(cc1)[CH2:20][CH:10](C#N)C#N.[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_H-C [H:20][c:21]1ccccc1CBr.[CH-:10](C#N)C#N.[Na+]>>[H:20][CH:10](C#N)C#N.c1ccc([c-:21]c1)CBr.[Na+] 10=20;20,21=21
1123

---

[H:15][c:2]1[c:9]([c:8]([c:7]([c:6]([c:3]1[H:16])[H:17])[C:4]([H:20])([H:21])[Br:5])[H:18])[H:19].[H:22][C-:1]([C:10]#[N:11])[C:12]#[N:13].[Na+:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tpi\t3\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br c1ccc(cc1)[CH2:20][Br:21].[CH-:10](C#N)C#N.[Na+]>>c1ccc(cc1)[CH2:20][CH:10](C#N)C#N.[Na+].[Br-:21] 10=20;20,21=21
π_C-C > σ^*_C-Br c1ccc([cH:10][cH:11]1)[CH2:20][Br:21].[CH-](C#N)C#N.[Na+]>>[cH+:11]=cc=cc1[cH:10][CH2:20]1.[CH-](C#N)C#N.[Na+].[Br-:21] 10,11=10,20;20,21=21
1123

---

[H:10][C:4]([H:11])([H:12])[C@@:1]([C:5]([H:13])([C:6]#[N:7])[C:8]#[N:9])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t4\t2; 1\tsigma\t5\t2')
n_O > σ^*_C-Cl C[C@@:20](C(C#N)C#N)([O-:10])[Cl:21]>>C[C@@:20](=[O:10])C(C#N)C#N.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]([CH:23](C#N)C#N)([O-:10])Cl>>[H:20][O:10][C@:22](=[CH2:21])Cl.[CH-:23](C#N)C#N 10=20;20,21=21,22;22,23=23
1129

---

[H:10][C:4]([H:11])([H:12])[C@@:1]([C:5]([H:13])([C:6]#[N:7])[C:8]#[N:9])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t13\t2')
n_O > σ^*_C-Cl C[C@@:20](C(C#N)C#N)([O-:10])[Cl:21]>>C[C@@:20](=[O:10])C(C#N)C#N.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](C#N)(C#N)[C@](C)([O-:10])Cl>>[H-:21].C[C@]1([C:20]([O:10]1)(C#N)C#N)Cl 10=20;20,21=21
1129

---

[H:10][C:4]([H:11])([H:12])[C@@:1]([C:5]([H:13])([C:6]#[N:7])[C:8]#[N:9])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t13\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@@:20](C(C#N)C#N)([O-:10])[Cl:21]>>C[C@@:20](=[O:10])C(C#N)C#N.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][C:10](C#N)(C#N)[C@:20](C)([O-])[Cl:21]>>[H+:11].C[C@:20](=[C:10](C#N)C#N)[O-].[Cl-:21] 10,11=10,20;20,21=21
1129

---

[H:10][C:4]([H:11])([H:12])[C@@:1]([C:5]([H:13])([C:6]#[N:7])[C:8]#[N:9])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tpi\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@@:20](C(C#N)C#N)([O-:10])[Cl:21]>>C[C@@:20](=[O:10])C(C#N)C#N.[Cl-:21] 10=20;20,21=21
π_N#C > σ^*_C-Cl C[C@@:20](C([C:11]#[N:10])C#N)([O-])[Cl:21]>>C[C@:20]1(C([C+:11]=[N:10]1)C#N)[O-].[Cl-:21] 10,11=10,20;20,21=21
1129

---

[H:10010][C:10004]([H:10011])([H:10012])[C@@:10001]([C:10005]([H:10013])([C:10006]#[N:10007])[C:10008]#[N:10009])([O-:10002])[Cl:10003].[H:10][C:4]([H:11])([H:12])[C@@:1]([C:5]([H:13])([C:6]#[N:7])[C:8]#[N:9])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10004\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@@](C(C#N)C#N)([O-])Cl.C[C@@:20](C(C#N)C#N)([O-:10])[Cl:21]>>C[C@@:20](=[O:10])C(C#N)C#N.C[C@@](C(C#N)C#N)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl [CH3:11][C@@:10](C(C#N)C#N)([O-])Cl.C[C@@:20](C(C#N)C#N)([O-])[Cl:21]>>[CH3+:11].C[C@@:20](C(C#N)C#N)([C@:10](C(C#N)C#N)([O-])Cl)[O-].[Cl-:21] 10,11=10,20;20,21=21
1131

---

[H:10014][C-:10001]([C:10003]#[N:10006])[C:10007]#[N:10008].[H:14][C-:1]([C:3]#[N:6])[C:7]#[N:8].[H:12][C:4]1([C:2]([O:5]1)([H:10])[H:11])[H:13].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10006\tpi\t10003\t2; 10001\tsigma\t10014\t2')
n_C > σ^*_C-O [CH2:20]1C[O:21]1.[CH-](C#N)C#N.[CH-:10](C#N)C#N.[Na+]>>[CH2:20](C[O-:21])[CH:10](C#N)C#N.[CH-](C#N)C#N.[Na+] 10=20;20,21=21
n_C > π^*_N#C > σ^*_C-H [H:23][C-:22]([C:21]#[N:20])C#N.C1CO1.[CH-:10](C#N)C#N.[Na+]>>[H-:23].C1CO1.[C-:22](=[C:21]=[N:20][CH:10](C#N)C#N)C#N.[Na+] 10=20;20,21=21,22;22,23=23
1133

---

[H:13][C:3]([H:14])([C:4]([H:15])([H:16])[O-:2])[C:6]([H:17])([C:7]#[N:8])[C:9]#[N:10].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '15\tsigma\t4\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C(C[O-:10])C(C#N)C#N>>[H:20][O:10]CCC(C#N)C#N.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH:23](C#N)C#N)[O-:10].[OH3+]>>[H:20][O:10][CH:21]=[CH2:22].[CH-:23](C#N)C#N.[OH3+] 10=20;20,21=21,22;22,23=23
1135

---

[H:13][C:3]([H:14])([C:4]([H:15])([H:16])[O-:2])[C:6]([H:17])([C:7]#[N:8])[C:9]#[N:10].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t6\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C(C[O-:10])C(C#N)C#N>>[H:20][O:10]CCC(C#N)C#N.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH2:10](C[O-])[CH:11](C#N)C#N>>[H:20][CH2:10]C[O-].[CH+:11](C#N)C#N.[OH2:21] 10,11=10,20;20,21=21
1135

---

[H:13][C:3]([H:14])([C:4]([H:15])([H:16])[O-:2])[C:6]([H:17])([C:7]#[N:8])[C:9]#[N:10].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('17\tsigma\t6\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C(C[O-:10])C(C#N)C#N>>[H:20][O:10]CCC(C#N)C#N.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11](CC[O-])(C#N)C#N.[H:20][OH2+:21]>>[H:10][H:20].C(C[O-])[C+:11](C#N)C#N.[OH2:21] 10,11=10,20;20,21=21
1135

---

[H:21]/[C:1](=[C:2](\[C:7]([H:18])([H:19])[H:20])/[O-:3])/[C:8](=[O:9])[O:10][C:11]([H:22])([H:23])[H:24].[H:13][C:6]([H:14])([H:15])[C:4]([H:16])([H:17])[Br:5].[Na+:12]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > π_C=C > σ^*_C-Br C[CH2:20][Br:21].C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].[Na+]>>C[CH2:20][CH:10]([C:11](=[O:12])C)C(=O)OC.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O CCBr.C/[C:11](=[CH:10]/C(=O)[O:21][CH3:20])/[O-:12].[Na+]>>CCBr.[CH3:20][CH:10]([C:11](=[O:12])C)C(=O)[O-:21].[Na+] 10,11=10,20;12=11;20,21=21
1141

---

[H:21]/[C:1](=[C:2](\[C:7]([H:18])([H:19])[H:20])/[O-:3])/[C:8](=[O:9])[O:10][C:11]([H:22])([H:23])[H:24].[H:13][C:6]([H:14])([H:15])[C:4]([H:16])([H:17])[Br:5].[Na+:12]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t13\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C[CH2:20][Br:21].C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].[Na+]>>C[CH2:20][CH:10]([C:11](=[O:12])C)C(=O)OC.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_C-Br [H:11][CH2:10][CH2:20][Br:21].C/C(=C/C(=O)OC)/[O-].[Na+]>>[H+:11].C/C(=C/C(=O)OC)/[O-].[CH2:10]=[CH2:20].[Na+].[Br-:21] 10,11=10,20;20,21=21
1141

---

[H:21]/[C:1](=[C:2](\[C:7]([H:18])([H:19])[H:20])/[O-:3])/[C:8](=[O:9])[O:10][C:11]([H:22])([H:23])[H:24].[H:13][C:6]([H:14])([H:15])[C:4]([H:16])([H:17])[Br:5].[Na+:12]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsigma\t21\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C[CH2:20][Br:21].C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].[Na+]>>C[CH2:20][CH:10]([C:11](=[O:12])C)C(=O)OC.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_C-Br [H:11]/[C:10](=C(\C)/[O-])/C(=O)OC.C[CH2:20][Br:21].[Na+]>>[H+:11].C[CH2:20]/[C:10](=C(\C)/[O-])/C(=O)OC.[Na+].[Br-:21] 10,11=10,20;20,21=21
1141

---

[H:25][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:26])[H:27])[C:4]([H:30])([H:31])[Br:5])[H:28])[H:29].[H:21]/[C:1](=[C:2](\[C:6]([H:18])([H:19])[H:20])/[O-:3])/[C:7](=[O:8])[O:9][C:10]([H:22])([H:23])[H:24].[Na+:17]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '9\tsigma\t7\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)OC.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_O-C C/[C:11](=[CH:10]/[C:21](=O)[O:20]C)/[O-:12].c1ccc(cc1)CBr.[Na+]>>C[C:11](=[O:12])[CH:10]([C-:21]=O)[O:20]C.c1ccc(cc1)CBr.[Na+] 10,11=10,20;12=11;20,21=21
1144

---

[H:25][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:26])[H:27])[C:4]([H:30])([H:31])[Br:5])[H:28])[H:29].[H:21]/[C:1](=[C:2](\[C:6]([H:18])([H:19])[H:20])/[O-:3])/[C:7](=[O:8])[O:9][C:10]([H:22])([H:23])[H:24].[Na+:17]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '28\tsigma\t15\t2; 14\tsigma\t13\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)OC.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1CBr.C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].[Na+]>>[H:20][CH:10]([C:11](=[O:12])C)C(=O)OC.[cH-:23]1[cH]cc[c:21][c:22]1CBr.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
1144

---

[H:25][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:26])[H:27])[C:4]([H:30])([H:31])[Br:5])[H:28])[H:29].[H:21]/[C:1](=[C:2](\[C:6]([H:18])([H:19])[H:20])/[O-:3])/[C:7](=[O:8])[O:9][C:10]([H:22])([H:23])[H:24].[Na+:17]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '25\tsigma\t11\t2; 16\tsigma\t15\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)OC.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)CBr.C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].[Na+]>>[H:20][CH:10]([C:11](=[O:12])C)C(=O)OC.[cH-:23]1[cH:22][c:21]ccc1CBr.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
1144

---

[H:25][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:26])[H:27])[C:4]([H:30])([H:31])[Br:5])[H:28])[H:29].[H:21]/[C:1](=[C:2](\[C:6]([H:18])([H:19])[H:20])/[O-:3])/[C:7](=[O:8])[O:9][C:10]([H:22])([H:23])[H:24].[Na+:17]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '14\tpi\t15\t2; 16\tsigma\t29\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)OC.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)CBr.C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].[Na+]>>[H-:23].[cH:21]=[c:22]c=cc=[c:20](CBr)[CH:10]([C:11](=[O:12])C)C(=O)OC.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
1144

---

[H:25][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:26])[H:27])[C:4]([H:30])([H:31])[Br:5])[H:28])[H:29].[H:21]/[C:1](=[C:2](\[C:6]([H:18])([H:19])[H:20])/[O-:3])/[C:7](=[O:8])[O:9][C:10]([H:22])([H:23])[H:24].[Na+:17]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t14\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)OC.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].c1cc[c:21](cc1)[CH2:20]Br.[Na+]>>C[C:11](=[O:12])[CH:10]([CH2:20]Br)C(=O)OC.c1cc[c-:21]cc1.[Na+] 10,11=10,20;12=11;20,21=21
1144

---

[H:25][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:26])[H:27])[C:4]([H:30])([H:31])[Br:5])[H:28])[H:29].[H:21]/[C:1](=[C:2](\[C:6]([H:18])([H:19])[H:20])/[O-:3])/[C:7](=[O:8])[O:9][C:10]([H:22])([H:23])[H:24].[Na+:17]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '26\tsigma\t12\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)OC.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][c:21]1cccc(c1)CBr.C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].[Na+]>>[H:20][CH:10]([C:11](=[O:12])C)C(=O)OC.c1c[c-:21]cc(c1)CBr.[Na+] 10,11=10,20;12=11;20,21=21
1144

---

[H:25][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:26])[H:27])[C:4]([H:30])([H:31])[Br:5])[H:28])[H:29].[H:21]/[C:1](=[C:2](\[C:6]([H:18])([H:19])[H:20])/[O-:3])/[C:7](=[O:8])[O:9][C:10]([H:22])([H:23])[H:24].[Na+:17]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t2\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)OC.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_O-C > σ^*_C-Br C/[C:11](=C/C(=O)OC)/[O-:10].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C/[C+:11]=C/C(=O)OC.c1ccc(cc1)[CH2:20][O-:10].[Na+].[Br-:21] 10,11=10,20;20,21=21
1144

---

[H:25][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:26])[H:27])[C:4]([H:30])([H:31])[Br:5])[H:28])[H:29].[H:10021]/[C:10001](=[C:10002](\[C:10006]([H:10018])([H:10019])[H:10020])/[O-:10003])/[C:10007](=[O:10008])[O:10009][C:10010]([H:10022])([H:10023])[H:10024].[H:21]/[C:1](=[C:2](\[C:6]([H:18])([H:19])[H:20])/[O-:3])/[C:7](=[O:8])[O:9][C:10]([H:22])([H:23])[H:24].[Na+:17]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '10001\tpi\t10002\t2')
n_O > π_C=C > σ^*_C-Br C/C(=C/C(=O)OC)/[O-].C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C/C(=C/C(=O)OC)/[O-].C[C:11](=[O:12])[CH:10]([CH2:20]c1ccccc1)C(=O)OC.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C C/[C:21](=[CH:20]/C(=O)OC)/[O-].C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].c1ccc(cc1)CBr.[Na+]>>C[C-:21]([CH:20]([CH:10]([C:11](=[O:12])C)C(=O)OC)C(=O)OC)[O-].c1ccc(cc1)CBr.[Na+] 10,11=10,20;12=11;20,21=21
1145

---

[H:23]/[C:7](=[C:8](\[C:6]([H:20])([H:21])[H:22])/[O-:9])/[C:10](=[O:11])[O:12][C:13]([H:24])([H:25])[H:26].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C:1](=[O:2])[Cl:5].[Na+:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tsigma\t15\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])Cl.C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].[Na+]>>CC[C:20]([CH:10]([C:11](=[O:12])C)C(=O)OC)([O-:21])Cl.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20]CC(=O)Cl.C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].[Na+]>>[H-:21].C[C:11](=[O:12])[CH:10]([CH2:20]CC(=O)Cl)C(=O)OC.[Na+] 10,11=10,20;12=11;20,21=21
1147

---

[H:23]/[C:7](=[C:8](\[C:6]([H:20])([H:21])[H:22])/[O-:9])/[C:10](=[O:11])[O:12][C:13]([H:24])([H:25])[H:26].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C:1](=[O:2])[Cl:5].[Na+:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])Cl.C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].[Na+]>>CC[C:20]([CH:10]([C:11](=[O:12])C)C(=O)OC)([O-:21])Cl.[Na+] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O CC[C:20](=[O:21])Cl.[CH3:10]/[C:11](=C/C(=O)OC)/[O-].[Na+]>>CC[C:20]([CH3:10])([O-:21])Cl.COC(=O)/C=[C+:11]/[O-].[Na+] 10,11=10,20;20,21=21
1147

---

[H:23]/[C:7](=[C:8](\[C:6]([H:20])([H:21])[H:22])/[O-:9])/[C:10](=[O:11])[O:12][C:13]([H:24])([H:25])[H:26].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C:1](=[O:2])[Cl:5].[Na+:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])Cl.C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].[Na+]>>CC[C:20]([CH:10]([C:11](=[O:12])C)C(=O)OC)([O-:21])Cl.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π^*_C=O CC[C:20](=[O:21])Cl.C/C(=C/C(=[O:10])OC)/[O-].[Na+]>>CC[C:20]([O-:21])([O+:10]=C(/C=C(/C)\[O-])OC)Cl.[Na+] 10=20;20,21=21
1147

---

[H:10023]/[C:10007](=[C:10008](\[C:10006]([H:10020])([H:10021])[H:10022])/[O-:10009])/[C:10010](=[O:10011])[O:10012][C:10013]([H:10024])([H:10025])[H:10026].[H:23]/[C:7](=[C:8](\[C:6]([H:20])([H:21])[H:22])/[O-:9])/[C:10](=[O:11])[O:12][C:13]([H:24])([H:25])[H:26].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C:1](=[O:2])[Cl:5].[Na+:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10023\tsigma\t10007\t2; 10008\tsigma\t10006\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])Cl.C/C(=C/C(=O)OC)/[O-].C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].[Na+]>>CC[C:20]([CH:10]([C:11](=[O:12])C)C(=O)OC)([O-:21])Cl.C/C(=C/C(=O)OC)/[O-].[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=[C:22](\[CH3:23])/[O-])/C(=O)OC.CCC(=O)Cl.C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].[Na+]>>[H:20][CH:10]([C:11](=[O:12])C)C(=O)OC.[CH3-:23].CCC(=O)Cl.COC(=O)[C:21]#[C:22][O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
1148

---

[H:10023]/[C:10007](=[C:10008](\[C:10006]([H:10020])([H:10021])[H:10022])/[O-:10009])/[C:10010](=[O:10011])[O:10012][C:10013]([H:10024])([H:10025])[H:10026].[H:23]/[C:7](=[C:8](\[C:6]([H:20])([H:21])[H:22])/[O-:9])/[C:10](=[O:11])[O:12][C:13]([H:24])([H:25])[H:26].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C:1](=[O:2])[Cl:5].[Na+:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10023\tsigma\t10007\t2; 10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])Cl.C/C(=C/C(=O)OC)/[O-].C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].[Na+]>>CC[C:20]([CH:10]([C:11](=[O:12])C)C(=O)OC)([O-:21])Cl.C/C(=C/C(=O)OC)/[O-].[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20]/[C:21](=[C:22](\C)/[O-:23])/C(=O)OC.CCC(=O)Cl.C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].[Na+]>>[H:20][CH:10]([C:11](=[O:12])C)C(=O)OC.CCC(=O)Cl.C[C:22]#[C:21]C(=O)OC.[O-2:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
1148

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t1\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:20][C@:21]([C@H](C(=O)C)C(=O)OC)([O-:10])Cl>>C[CH2:20][O:10][C@-:21]([C@H](C(=O)C)C(=O)OC)Cl 10=20;20,21=21
1150

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2; 10\tsigma\t20\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])[C@H](C(=O)OC)[C@@](CC)([O-:10])Cl>>[H-:23].CC[C@@]1([C@H]([C:21](=[CH2:22])[O:20][O:10]1)C(=O)OC)Cl 10=20;20,21=21,22;22,23=23
1150

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2; 11\tsigma\t13\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@@:21](C(=O)C)([C:22](=O)[O:23]C)[C@@](CC)([O-:10])Cl>>[H:20][O:10][C@](CC)([C@@:21](=[C:22]=O)C(=O)C)Cl.C[O-:23] 10=20;20,21=21,22;22,23=23
1150

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t4\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[C@]([C@H](C(=O)C)C(=O)OC)([O-:10])Cl>>[H:20][O:10][C@](C[CH2-:21])([C@H](C(=O)C)C(=O)OC)Cl 10=20;20,21=21
1150

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tpi\t11\t2; 6\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_C-Cl CC[C@:20]([C@H:12]([C:13](=O)C)[C:11](=[O:10])OC)([O-])[Cl:21]>>CC[C@@:20]1([C@H:12]=[C:11]([O:10]1)OC)[O-].C[C+:13]=O.[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
1150

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2; 6\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_C-Cl CC[C@:20]([C@H:12]([C:11](=[O:10])C)[C:13](=O)OC)([O-])[Cl:21]>>CC[C@@:20]1([C@H:12]=[C:11]([O:10]1)C)[O-].CO[C+:13]=O.[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
1150

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tpi\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
π_O=C > σ^*_C-Cl CC[C@:20]([C@H](C(=O)C)[C:11](=[O:10])OC)([O-])[Cl:21]>>CC[C@@:20]1([C@@H]([C+:11]([O:10]1)OC)C(=O)C)[O-].[Cl-:21] 10,11=10,20;20,21=21
1150

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t15\t2')
n_O > σ^*_C-Cl CC[C@@:20]([C@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@@:20](=[O:10])[C@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C[C@@]([C@H](C(=O)C)C(=O)OC)([O-:10])Cl>>[H-:21].CC(=O)[C@H](C(=O)OC)[C@@]1(C[CH2:20][O:10]1)Cl 10=20;20,21=21
1153

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2; 6\tsigma\t1\t2')
n_O > σ^*_C-Cl CC[C@@:20]([C@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@@:20](=[O:10])[C@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CC[C@@:23]([C@H:22]([C:21](=[O:20])C)C(=O)OC)([O-:10])Cl>>CC[C@-:23]([O:10][O:20][C:21](=[C@@H:22]C(=O)OC)C)Cl 10=20;20,21=21,22;22,23=23
1153

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '23\tsigma\t14\t2')
n_O > σ^*_C-Cl CC[C@@:20]([C@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@@:20](=[O:10])[C@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]OC(=O)[C@@H](C(=O)C)[C@](CC)([O-:10])Cl>>[H:20][O:10][C@@](CC)([C@H](C(=O)C)C(=O)O[CH2-:21])Cl 10=20;20,21=21
1153

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('18\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC[C@@:20]([C@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@@:20](=[O:10])[C@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH:11](C)[C@@:20]([C@H](C(=O)C)C(=O)OC)([O-])[Cl:21]>>[H:10][C@@:20]([CH+:11]C)([C@H](C(=O)C)C(=O)OC)[O-].[Cl-:21] 10,11=10,20;20,21=21
1153

---

[H:10020][C:10010]([H:10021])([H:10022])[C:10008](=[O:10009])[C@:10006]([H:10007])([C:10011](=[O:10012])[O:10013][C:10014]([H:10023])([H:10024])[H:10025])[C@:10001]([C:10005]([H:10018])([H:10019])[C:10004]([H:10015])([H:10016])[H:10017])([O-:10002])[Cl:10003].[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC[C@@]([C@H](C(=O)C)C(=O)OC)([O-])Cl.CC[C@@:20]([C@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@@:20](=[O:10])[C@H](C(=O)C)C(=O)OC.CC[C@@]([C@H](C(=O)C)C(=O)OC)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl C[CH2:11][C@@:10]([C@H](C(=O)C)C(=O)OC)([O-])Cl.CC[C@@:20]([C@H](C(=O)C)C(=O)OC)([O-])[Cl:21]>>C[CH2+:11].CC[C@@:20]([C@H](C(=O)C)C(=O)OC)([C@@:10]([C@H](C(=O)C)C(=O)OC)([O-])Cl)[O-].[Cl-:21] 10,11=10,20;20,21=21
1155

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:21][C@:20]([C@@H](C(=O)C)C(=O)OC)([O-:10])Cl>>C[CH2-:21].CC(=O)[C@@H](C(=O)OC)[C@@:20](=[O:10])Cl 10=20;20,21=21
1156

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2; 6\tsigma\t7\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][C@:22]([C:21](=[O:20])C)(C(=O)OC)[C@@](CC)([O-:10])Cl>>[H-:23].CC[C@@]1([C@@:22](=[C:21]([O:20][O:10]1)C)C(=O)OC)Cl 10=20;20,21=21,22;22,23=23
1156

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t11\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@]([C@@H:20](C(=O)C)[C:21](=O)OC)([O-:10])Cl>>CC[C@@]1([C@@H:20]([O:10]1)C(=O)C)Cl.CO[C-:21]=O 10=20;20,21=21
1156

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '23\tsigma\t14\t2; 13\tsigma\t11\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH2:21][O:22][C:23](=O)[C@H](C(=O)C)[C@@](CC)([O-:10])Cl>>[H:20][O:10][C@](CC)([C@H]([C-:23]=O)C(=O)C)Cl.[CH2:21]=[O:22] 10=20;20,21=21,22;22,23=23
1156

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH2:10]C[C@:20]([C@@H](C(=O)C)C(=O)OC)([O-])[Cl:21]>>[H+:11].CC(=O)[C@@H](C(=O)OC)[C@:20]1(C[CH2:10]1)[O-].[Cl-:21] 10,11=10,20;20,21=21
1156

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2; 10\tsigma\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-Cl [H:13][CH2:12][C:11](=[O:10])[C@@H](C(=O)OC)[C@@:20](CC)([O-])[Cl:21]>>[H+:13].CC[C@@:20]1([C@@H]([C:11](=[CH2:12])[O:10]1)C(=O)OC)[O-].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
1156

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl CC[C@:20]([C@@H:11](C(=O)C)[C:10](=O)OC)([O-])[Cl:21]>>CC[C@:20]([C@@H+:11]C(=O)C)([C:10](=O)OC)[O-].[Cl-:21] 10,11=10,20;20,21=21
1156

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t5\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC[C@@:20]([C@@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@@:20](=[O:10])[C@@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-Cl [H:20][CH:21](C)[C@@:22]([C@@H](C(=O)C)C(=O)OC)([O-:10])[Cl:23]>>[H:20][O:10][C@:22](=[CH:21]C)[C@@H](C(=O)C)C(=O)OC.[Cl-:23] 10=20;20,21=21,22;22,23=23
1159

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t8\t2')
n_O > σ^*_C-Cl CC[C@@:20]([C@@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@@:20](=[O:10])[C@@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@@]([C@@H:20]([C:21](=O)C)C(=O)OC)([O-:10])Cl>>CC[C@]1([C@H:20]([O:10]1)C(=O)OC)Cl.C[C-:21]=O 10=20;20,21=21
1159

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t13\t2')
n_O > σ^*_C-Cl CC[C@@:20]([C@@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@@:20](=[O:10])[C@@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-O CC[C@@]([C@@H](C(=O)C)[C:20](=O)[O:21]C)([O-:10])Cl>>CC[C@]1([C@H]([C:20](=O)[O:10]1)C(=O)C)Cl.C[O-:21] 10=20;20,21=21
1159

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC[C@@:20]([C@@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@@:20](=[O:10])[C@@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl [CH3:10][CH2:11][C@@:20]([C@@H](C(=O)C)C(=O)OC)([O-])[Cl:21]>>CC(=O)[C@@H](C(=O)OC)[C@@:20]([CH3:10])([CH2+:11])[O-].[Cl-:21] 10,11=10,20;20,21=21
1159

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC[C@@:20]([C@@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@@:20](=[O:10])[C@@H](C(=O)C)C(=O)OC.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl CC[C@@:20]([C@@H:11](C(=O)C)[C:10](=O)OC)([O-])[Cl:21]>>CC[C@@:20]([C@@H+:11]C(=O)C)([C:10](=O)OC)[O-].[Cl-:21] 10,11=10,20;20,21=21
1159

---

[H:10020][C:10010]([H:10021])([H:10022])[C:10008](=[O:10009])[C@@:10006]([H:10007])([C:10011](=[O:10012])[O:10013][C:10014]([H:10023])([H:10024])[H:10025])[C@:10001]([C:10005]([H:10018])([H:10019])[C:10004]([H:10015])([H:10016])[H:10017])([O-:10002])[Cl:10003].[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[C@@:6]([H:7])([C:11](=[O:12])[O:13][C:14]([H:23])([H:24])[H:25])[C@:1]([C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC[C@@]([C@@H](C(=O)C)C(=O)OC)([O-])Cl.CC[C@@:20]([C@@H](C(=O)C)C(=O)OC)([O-:10])[Cl:21]>>CC[C@@:20](=[O:10])[C@@H](C(=O)C)C(=O)OC.CC[C@@]([C@@H](C(=O)C)C(=O)OC)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-Cl > σ^*_C-Cl CC[C@@:10]([C@@H](C(=O)C)C(=O)OC)([O-])[Cl:11].CC[C@@:20]([C@@H](C(=O)C)C(=O)OC)([O-])[Cl:21]>>CC[C@:10]([C@@H](C(=O)C)C(=O)OC)([C@@:20](CC)([C@@H](C(=O)C)C(=O)OC)[O-])[O-].[Cl-:21].[Cl+:11] 10,11=10,20;20,21=21
1161

---

[H:16]/[C:1](=[C:2](\[C:6]([H:13])([H:14])[H:15])/[O-:3])/[C:7](=[O:8])[O:9][C:10]([H:17])([H:18])[H:19].[H:22][C:4]1([C:11]([O:5]1)([H:20])[H:21])[H:23].[Na+:12]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '20\tsigma\t11\t2')
n_O > π_C=C > σ^*_C-O C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].[CH2:20]1C[O:21]1.[Na+]>>C[C:11](=[O:12])[CH:10]([CH2:20]C[O-:21])C(=O)OC.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21]1CO1.C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].[Na+]>>[H:20][CH:10]([C:11](=[O:12])C)C(=O)OC.C1[CH-:21]O1.[Na+] 10,11=10,20;12=11;20,21=21
1162

---

[H:16]/[C:1](=[C:2](\[C:6]([H:13])([H:14])[H:15])/[O-:3])/[C:7](=[O:8])[O:9][C:10]([H:17])([H:18])[H:19].[H:22][C:4]1([C:11]([O:5]1)([H:20])[H:21])[H:23].[Na+:12]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsp2\tNone\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-O C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].[CH2:20]1C[O:21]1.[Na+]>>C[C:11](=[O:12])[CH:10]([CH2:20]C[O-:21])C(=O)OC.[Na+] 10,11=10,20;12=11;20,21=21
n_O > σ^*_C-O C/C(=C/C(=[O:10])OC)/[O-].[CH2:20]1C[O:21]1.[Na+]>>C/C(=C/C(=[O+:10][CH2:20]C[O-:21])OC)/[O-].[Na+] 10=20;20,21=21
1162

---

[H:16]/[C:1](=[C:2](\[C:6]([H:13])([H:14])[H:15])/[O-:3])/[C:7](=[O:8])[O:9][C:10]([H:17])([H:18])[H:19].[H:22][C:4]1([C:11]([O:5]1)([H:20])[H:21])[H:23].[Na+:12]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsigma\t9\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-O C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].[CH2:20]1C[O:21]1.[Na+]>>C[C:11](=[O:12])[CH:10]([CH2:20]C[O-:21])C(=O)OC.[Na+] 10,11=10,20;12=11;20,21=21
σ_C-O > σ^*_C-O C/C(=C/C(=O)[O:11][CH3:10])/[O-].[CH2:20]1C[O:21]1.[Na+]>>[CH3:10][CH2:20]C[O-:21].C/C(=C/C(=O)[O+:11])/[O-].[Na+] 10,11=10,20;20,21=21
1162

---

[H:16]/[C:1](=[C:2](\[C:6]([H:13])([H:14])[H:15])/[O-:3])/[C:7](=[O:8])[O:9][C:10]([H:17])([H:18])[H:19].[H:10022][C:10004]1([C:10011]([O:10005]1)([H:10020])[H:10021])[H:10023].[H:22][C:4]1([C:11]([O:5]1)([H:20])[H:21])[H:23].[Na+:12]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10022\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-O C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].C1CO1.[CH2:20]1C[O:21]1.[Na+]>>C[C:11](=[O:12])[CH:10]([CH2:20]C[O-:21])C(=O)OC.C1CO1.[Na+] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10]1CO1.C/C(=C/C(=O)OC)/[O-].[CH2:20]1C[O:21]1.[Na+]>>[H+:11].C/C(=C/C(=O)OC)/[O-].C1[CH:10](O1)[CH2:20]C[O-:21].[Na+] 10,11=10,20;20,21=21
1164

---

[H:13][C:3]([H:14])([H:15])[C:4](=[O:6])[C@@:7]([H:8])([C:1](=[O:2])[O:11][C:12]([H:20])([H:21])[H:22])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t18\t2')
n_O > π^*_C=O CC(=O)[C@H](CC[O-:10])[C:20](=[O:21])OC>>CC(=O)[C@@H]1CC[O:10][C:20]1([O-:21])OC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C[C@@H](C(=O)C)C(=O)OC)[O-:10]>>[H-:21].CC(=O)[C@H](C[CH:20]=[O:10])C(=O)OC 10=20;20,21=21
1165

---

[H:13][C:3]([H:14])([H:15])[C:4](=[O:6])[C@@:7]([H:8])([C:1](=[O:2])[O:11][C:12]([H:20])([H:21])[H:22])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tpi\t4\t2; 3\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)[C@H](CC[O-:10])[C:20](=[O:21])OC>>CC(=O)[C@@H]1CC[O:10][C:20]1([O-:21])OC 10=20;20,21=21
σ_C-H > π_O=C > π^*_C=O [H:13][CH2:12][C:11](=[O:10])[C@H](CC[O-])[C:20](=[O:21])OC>>[H+:13].CO[C:20]1([C@H]([C:11](=[CH2:12])[O:10]1)CC[O-])[O-:21] 10,11=10,20;12,13=11,12;20,21=21
1165

---

[H:13][C:3]([H:14])([H:15])[C:4](=[O:6])[C@@:7]([H:8])([C:1](=[O:2])[O:11][C:12]([H:20])([H:21])[H:22])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tpi\t6\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)[C@H](CC[O-:10])[C:20](=[O:21])OC>>CC(=O)[C@@H]1CC[O:10][C:20]1([O-:21])OC 10=20;20,21=21
π_C=O > π^*_C=O C[C:10](=[O:11])[C@H](CC[O-])[C:20](=[O:21])OC>>C[C:10]1([C@@H]([C:20]1([O-:21])OC)CC[O-])[O+:11] 10,11=10,20;20,21=21
1165

---

[H:10013][C:10003]([H:10014])([H:10015])[C:10004](=[O:10006])[C@@:10007]([H:10008])([C:10001](=[O:10002])[O:10011][C:10012]([H:10020])([H:10021])[H:10022])[C:10009]([H:10016])([H:10017])[C:10010]([H:10018])([H:10019])[O-:10005].[H:13][C:3]([H:14])([H:15])[C:4](=[O:6])[C@@:7]([H:8])([C:1](=[O:2])[O:11][C:12]([H:20])([H:21])[H:22])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10007\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)[C@H](CC[O-])C(=O)OC.CC(=O)[C@H](CC[O-:10])[C:20](=[O:21])OC>>CC(=O)[C@@H]1CC[O:10][C:20]1([O-:21])OC.CC(=O)[C@H](CC[O-])C(=O)OC 10=20;20,21=21
σ_C-C > π^*_C=O CC(=O)[C@H:11](CC[O-])[C:10](=O)OC.CC(=O)[C@H](CC[O-])[C:20](=[O:21])OC>>CC(=O)[C@H+:11]CC[O-].CC(=O)[C@H](CC[O-])[C:20]([C:10](=O)OC)([O-:21])OC 10,11=10,20;20,21=21
1167

---

[H:16][C:9]1([C:10]([O:3][C@:1]([C@:7]1([H:8])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:11][C:12]([H:20])([H:21])[H:22])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t7\t2; 5\tpi\t6\t2')
n_O > σ^*_C-O CC(=O)[C@@H]1CC[O:21][C@:20]1([O-:10])OC>>CC(=O)[C@H](CC[O-:21])[C@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCO[C@]1([O-:10])OC)[C:22](=[O:23])C>>[H:20][O:10][C@]1([C@:21](=[C:22](C)[O-:23])CCO1)OC 10=20;20,21=21,22;22,23=23
1168

---

[H:16][C:9]1([C:10]([O:3][C@:1]([C@:7]1([H:8])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:11][C:12]([H:20])([H:21])[H:22])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tpi\t5\t2')
n_O > σ^*_C-O CC(=O)[C@@H]1CC[O:21][C@:20]1([O-:10])OC>>CC(=O)[C@H](CC[O-:21])[C@:20](=[O:10])OC 10=20;20,21=21
n_O > π^*_O=C C[C:21](=[O:20])[C@@H]1CCO[C@]1([O-:10])OC>>C[C-:21]1[C@@H]2CCO[C@]2([O:10][O:20]1)OC 10=20;20,21=21
1168

---

[H:16][C:9]1([C:10]([O:3][C@:1]([C@:7]1([H:8])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:11][C:12]([H:20])([H:21])[H:22])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t9\t2; 7\tsigma\t5\t2')
n_O > σ^*_C-O CC(=O)[C@@H]1CC[O:21][C@:20]1([O-:10])OC>>CC(=O)[C@H](CC[O-:21])[C@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CO[C@]([C@@H:22]1[C:23](=O)C)([O-:10])OC>>[H:20][O:10][C@]1([C@H:22]=[CH:21]CO1)OC.C[C-:23]=O 10=20;20,21=21,22;22,23=23
1168

---

[H:16][C:9]1([C:10]([O:3][C@:1]([C@:7]1([H:8])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:11][C:12]([H:20])([H:21])[H:22])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t10\t2; 9\tsigma\t16\t2')
n_O > σ^*_C-O CC(=O)[C@@H]1CC[O:21][C@:20]1([O-:10])OC>>CC(=O)[C@H](CC[O-:21])[C@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1[CH:21](O[C@]([C@@H]1C(=O)C)([O-:10])OC)[H:20]>>[H-:23].[H:20][O:10][C@]1([C@@H]([CH:22]=[CH:21]O1)C(=O)C)OC 10=20;20,21=21,22;22,23=23
1168

---

[H:16][C:9]1([C:10]([O:3][C@:1]([C@:7]1([H:8])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:11][C:12]([H:20])([H:21])[H:22])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t1\t2')
n_O > σ^*_C-O CC(=O)[C@@H]1CC[O:21][C@:20]1([O-:10])OC>>CC(=O)[C@H](CC[O-:21])[C@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_O-C CC(=O)[C@@H]1CCO[C@:21]1([O-:10])[O:20]C>>CC(=O)[C@@H]1CCO[C@-:21]1[O:10][O:20]C 10=20;20,21=21
1168

---

[H:16][C:9]1([C:10]([O:3][C@@:1]([C@:7]1([H:8])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:11][C:12]([H:20])([H:21])[H:22])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[C@@H]1CC[O:21][C@@:20]1([O-:10])OC>>CC(=O)[C@H](CC[O-:21])[C@@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_C-O CC(=O)[C@@H]1C[CH2:20][O:21][C@@]1([O-:10])OC>>CC(=O)[C@@H]1C[CH2:20][O:10][C@]1([O-:21])OC 10=20;20,21=21
1173

---

[H:16][C:9]1([C:10]([O:3][C@@:1]([C@:7]1([H:8])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:11][C:12]([H:20])([H:21])[H:22])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t10\t2')
n_O > σ^*_C-O CC(=O)[C@@H]1CC[O:21][C@@:20]1([O-:10])OC>>CC(=O)[C@H](CC[O-:21])[C@@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_O-C CC(=O)[C@@H]1C[CH2:21][O:20][C@@]1([O-:10])OC>>CC(=O)[C@H](C[CH2-:21])[C@@]1([O:20][O:10]1)OC 10=20;20,21=21
1173

---

[H:16][C:9]1([C:10]([O:3][C@@:1]([C@:7]1([H:8])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:11][C:12]([H:20])([H:21])[H:22])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tpi\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[C@@H]1CC[O:21][C@@:20]1([O-:10])OC>>CC(=O)[C@H](CC[O-:21])[C@@:20](=[O:10])OC 10=20;20,21=21
π_O=C > σ^*_C-O C[C:11](=[O:10])[C@@H]1CC[O:21][C@@:20]1([O-])OC>>C[C+:11]1[C@@H]([C@@:20]([O:10]1)([O-])OC)CC[O-:21] 10,11=10,20;20,21=21
1173

---

[H:16][C:9]1([C:10]([O:3][C@@:1]([C@:7]1([H:8])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:11][C:12]([H:20])([H:21])[H:22])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[C@@H]1CC[O:21][C@@:20]1([O-:10])OC>>CC(=O)[C@H](CC[O-:21])[C@@:20](=[O:10])OC 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10]1C[C@H]([C@:20]([O:21]1)([O-])OC)C(=O)C>>[H+:11].CC(=O)[C@@H]1C[CH:10]([C@:20]1([O-])OC)[O-:21] 10,11=10,20;20,21=21
1173

---

[H:13][C:3]([H:14])([H:15])[C:4](=[O:6])[C@:7]([H:8])([C:1](=[O:2])[O:11][C:12]([H:20])([H:21])[H:22])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t1\t2')
n_O > π^*_C=O CC(=O)[C@@H](CC[O-:10])[C:20](=[O:21])OC>>CC(=O)[C@H]1CC[O:10][C:20]1([O-:21])OC 10=20;20,21=21
n_O > σ^*_C-C CC(=O)[C@@H:20](CC[O-:10])[C:21](=O)OC>>CC(=O)[C@@H:20]1CC[O:10]1.CO[C-:21]=O 10=20;20,21=21
1178

---

[H:16][C:9]1([C:10]([O:3][C@:1]([C@@:7]1([H:8])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:11][C:12]([H:20])([H:21])[H:22])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t18\t2')
n_O > σ^*_C-O CC(=O)[C@H]1CC[O:21][C@:20]1([O-:10])OC>>CC(=O)[C@@H](CC[O-:21])[C@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1C[C@@H]([C@@](O1)([O-:10])OC)C(=O)C>>[H-:21].CC(=O)[C@H]1C[CH:20]2O[C@]1([O:10]2)OC 10=20;20,21=21
1181

---

[H:16][C:9]1([C:10]([O:3][C@:1]([C@@:7]1([H:8])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:11][C:12]([H:20])([H:21])[H:22])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[C@H]1CC[O:21][C@:20]1([O-:10])OC>>CC(=O)[C@@H](CC[O-:21])[C@:20](=[O:10])OC 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][C@@:11]1(CC[O:21][C@:20]1([O-])OC)C(=O)C>>[H:10][C@@:20]([C@+:11](CC[O-:21])C(=O)C)([O-])OC 10,11=10,20;20,21=21
1181

---

[H:16][C:9]1([C:10]([O:3][C@@:1]([C@@:7]1([H:8])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:11][C:12]([H:20])([H:21])[H:22])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[C@H]1CC[O:21][C@@:20]1([O-:10])OC>>CC(=O)[C@@H](CC[O-:21])[C@@:20](=[O:10])OC 10=20;20,21=21
σ_C-C > σ^*_C-O C[C:10](=O)[C@H:11]1CC[O:21][C@@:20]1([O-])OC>>C[C:10](=O)[C@:20]([C@@H+:11]CC[O-:21])([O-])OC 10,11=10,20;20,21=21
1186

---

[H:16][C:9]1([C:10]([O:3][C@@:1]([C@@:7]1([H:8])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:11][C:12]([H:20])([H:21])[H:22])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[C@H]1CC[O:21][C@@:20]1([O-:10])OC>>CC(=O)[C@@H](CC[O-:21])[C@@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_C-O CC(=O)[C@H]1CC[O:21][C@@:20]1([O-])[O:10]C>>CC(=O)[C@@H](CC[O-:21])[C@@:20](=[O+:10]C)[O-] 10=20;20,21=21
1186

---

[H:10016][C:10009]1([C:10010]([O:10003][C@@:10001]([C@@:10007]1([H:10008])[C:10005](=[O:10006])[C:10004]([H:10013])([H:10014])[H:10015])([O-:10002])[O:10011][C:10012]([H:10020])([H:10021])[H:10022])([H:10018])[H:10019])[H:10017].[H:16][C:9]1([C:10]([O:3][C@@:1]([C@@:7]1([H:8])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:11][C:12]([H:20])([H:21])[H:22])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[C@H]1CCO[C@@]1([O-])OC.CC(=O)[C@H]1CC[O:21][C@@:20]1([O-:10])OC>>CC(=O)[C@H]1CCO[C@@]1([O-])OC.CC(=O)[C@@H](CC[O-:21])[C@@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_C-O CC(=O)[C@H]1CC[O:10][C@@]1([O-])OC.CC(=O)[C@H]1CC[O:21][C@@:20]1([O-])OC>>CC(=O)[C@H]1CC[O+:10]([C@@]1([O-])OC)[C@:20]([C@H](CC[O-:21])C(=O)C)([O-])OC 10=20;20,21=21
1188

---

[H:16][C:9]1([C:10]([O:11][C@@:1]([C@@:7]1([H:8])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:3][C:12]([H:20])([H:21])[H:22])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[C@H]1CCO[C@@:20]1([O-:10])[O:21]C>>CC(=O)[C@H]1CCO[C@:20]1=[O:10].C[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][C:10](=O)[C@H]1CCO[C@@:20]1([O-])[O:21]C>>[CH3+:11].C[O-:21].C1CO[C@:20]2([C@H]1[C:10]2=O)[O-] 10,11=10,20;20,21=21
1189

---

[H:16][C:9]1([C:10]([O:11][C@@:1]([C@@:7]1([H:8])[C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])([O-:2])[O:3][C:12]([H:20])([H:21])[H:22])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tpi\t5\t2; 7\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[C@H]1CCO[C@@:20]1([O-:10])[O:21]C>>CC(=O)[C@H]1CCO[C@:20]1=[O:10].C[O-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-O [H:13][C@@:12]1(CCO[C@@:20]1([O-])[O:21]C)[C:11](=[O:10])C>>[H+:13].C[C:11]1=[C@:12]2CCO[C@@:20]2([O:10]1)[O-].C[O-:21] 10,11=10,20;12,13=11,12;20,21=21
1189

---

[H:13][C:1](=[C:2]([H:15])[O-:3])[H:14].[H:8][C:6]([H:9])([H:10])[C:4]([H:11])([H:12])[Br:5].[Na+:7]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '6\tsigma\t4\t2')
n_O > π_C=C > σ^*_C-Br C[CH2:20][Br:21].[CH2:10]=[CH:11][O-:12].[Na+]>>C[CH2:20][CH2:10][CH:11]=[O:12].[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH3:20][CH2:21]Br.[CH2:10]=[CH:11][O-:12].[Na+]>>[CH3:20][CH2:10][CH:11]=[O:12].[CH2-:21]Br.[Na+] 10,11=10,20;12=11;20,21=21
1194

---

[H:13][C:1](=[C:2]([H:15])[O-:3])[H:14].[H:8][C:6]([H:9])([H:10])[C:4]([H:11])([H:12])[Br:5].[Na+:7]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('13\tsigma\t1\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C[CH2:20][Br:21].[CH2:10]=[CH:11][O-:12].[Na+]>>C[CH2:20][CH2:10][CH:11]=[O:12].[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_C-Br [H:10][CH:11]=C[O-].C[CH2:20][Br:21].[Na+]>>[H:10][CH2:20]C.[CH+:11]=C[O-].[Na+].[Br-:21] 10,11=10,20;20,21=21
1194

---

[H:16][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:17])[H:18])[C:4]([H:21])([H:22])[Br:5])[H:19])[H:20].[H:13][C:1](=[C:2]([H:15])[O-:3])[H:14].[Na+:12]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '9\tsigma\t4\t2')
n_O > π_C=C > σ^*_C-Br [CH2:10]=[CH:11][O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>c1ccc(cc1)[CH2:20][CH2:10][CH:11]=[O:12].[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH2:10]=[CH:11][O-:12].c1cc[c:20](cc1)[CH2:21]Br.[Na+]>>[CH2-:21]Br.c1cc[c:20](cc1)[CH2:10][CH:11]=[O:12].[Na+] 10,11=10,20;12=11;20,21=21
1197

---

[H:16][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:17])[H:18])[C:4]([H:21])([H:22])[Br:5])[H:19])[H:20].[H:13][C:1](=[C:2]([H:15])[O-:3])[H:14].[Na+:12]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '6\tpi\t11\t2; 10\tpi\t9\t2')
n_O > π_C=C > σ^*_C-Br [CH2:10]=[CH:11][O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>c1ccc(cc1)[CH2:20][CH2:10][CH:11]=[O:12].[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C > π^*_C-C [CH2:10]=[CH:11][O-:12].[cH:20]1[cH:21][cH:22][c:23](cc1)CBr.[Na+]>>[cH:21]=[cH:22].c(=[cH:20][CH2:10][CH:11]=[O:12])c=[c-:23]CBr.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
1197

---

[H:16][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:17])[H:18])[C:4]([H:21])([H:22])[Br:5])[H:19])[H:20].[H:13][C:1](=[C:2]([H:15])[O-:3])[H:14].[Na+:12]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '16\tsigma\t6\t2')
n_O > π_C=C > σ^*_C-Br [CH2:10]=[CH:11][O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>c1ccc(cc1)[CH2:20][CH2:10][CH:11]=[O:12].[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][c:21]1ccc(cc1)CBr.[CH2:10]=[CH:11][O-:12].[Na+]>>[H:20][CH2:10][CH:11]=[O:12].c1cc(cc[c-:21]1)CBr.[Na+] 10,11=10,20;12=11;20,21=21
1197

---

[H:16][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:17])[H:18])[C:4]([H:21])([H:22])[Br:5])[H:19])[H:20].[H:13][C:1](=[C:2]([H:15])[O-:3])[H:14].[Na+:12]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tpi\t11\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br [CH2:10]=[CH:11][O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>c1ccc(cc1)[CH2:20][CH2:10][CH:11]=[O:12].[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
π_C-C > σ^*_C-Br C=C[O-].[cH:10]1[cH:11]cc(cc1)[CH2:20][Br:21].[Na+]>>[cH+:11]=cc1cc[cH:10][CH2:20]1.C=C[O-].[Na+].[Br-:21] 10,11=10,20;20,21=21
1197

---

[H:16][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:17])[H:18])[C:4]([H:21])([H:22])[Br:5])[H:19])[H:20].[H:13][C:1](=[C:2]([H:15])[O-:3])[H:14].[Na+:12]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('9\tpi\t10\t2; 11\tsigma\t20\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br [CH2:10]=[CH:11][O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>c1ccc(cc1)[CH2:20][CH2:10][CH:11]=[O:12].[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_C-C > σ^*_C-Br [H:13][c:12]1ccc[c:10]([cH:11]1)[CH2:20][Br:21].C=C[O-].[Na+]>>[H+:13].[cH:11]=[c:12]c=cc=[c:10]=[CH2:20].C=C[O-].[Na+].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
1197

---

[H:12][C:7](=[C:8]([H:14])[O-:9])[H:13].[H:10006][C:10003]([H:10010])([H:10011])[C:10001](=[O:10002])[Cl:10004].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[Cl:4].[Na+:5]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tpi\t10002\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC(=O)Cl.C[C:20](=[O:21])Cl.[CH2:10]=[CH:11][O-:12].[Na+]>>CC(=O)Cl.C[C:20]([CH2:10][CH:11]=[O:12])([O-:21])Cl.[Na+] 10,11=10,20;12=11;20,21=21
π_C=O > π^*_C=O C[C:10](=[O:11])Cl.C[C:20](=[O:21])Cl.C=C[O-].[Na+]>>C[C:20]([C:10](C)([O+:11])Cl)([O-:21])Cl.C=C[O-].[Na+] 10,11=10,20;20,21=21
1202

---

[H:13][C:6](=[O:7])[C:5]([H:11])([H:12])[C@@:1]([C:4]([H:8])([H:9])[H:10])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t13\t2')
n_O > σ^*_C-Cl C[C@:20](CC=O)([O-:10])[Cl:21]>>C[C@:20](=[O:10])CC=O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](=O)C[C@@](C)([O-:10])Cl>>[H-:21].C[C@@]1(C[C:20](=O)[O:10]1)Cl 10=20;20,21=21
1203

---

[H:10013][C:10006](=[O:10007])[C:10005]([H:10011])([H:10012])[C@@:10001]([C:10004]([H:10008])([H:10009])[H:10010])([O-:10002])[Cl:10003].[H:13][C:6](=[O:7])[C:5]([H:11])([H:12])[C@@:1]([C:4]([H:8])([H:9])[H:10])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@](CC=O)([O-])Cl.C[C@:20](CC=O)([O-:10])[Cl:21]>>C[C@:20](=[O:10])CC=O.C[C@](CC=O)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_Cl-C > σ^*_C-Cl C[C@:11](CC=O)([O-])[Cl:10].C[C@:20](CC=O)([O-])[Cl:21]>>C[C@+:11](CC=O)[O-].C[C@@:20](CC=O)([O-])[Cl:10].[Cl-:21] 10,11=10,20;20,21=21
1205

---

[H:13][C:6](=[O:7])[C:5]([H:11])([H:12])[C@:1]([C:4]([H:8])([H:9])[H:10])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t6\t2')
n_O > σ^*_C-Cl C[C@@:20](CC=O)([O-:10])[Cl:21]>>C[C@@:20](=[O:10])CC=O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21](=O)C[C@](C)([O-:10])Cl>>[H:20][O:10][C@@](C)(C[C-:21]=O)Cl 10=20;20,21=21
1206

---

[H:8][C:1](=[C:2]([H:10])[O-:3])[H:9].[H:13][C:4]1([C:6]([O:5]1)([H:11])[H:12])[H:14].[Na+:7]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-O [CH2:10]=[CH:11][O-:12].[CH2:20]1C[O:21]1.[Na+]>>[CH2:20]([CH2:10][CH:11]=[O:12])C[O-:21].[Na+] 10,11=10,20;12=11;20,21=21
π_C=C > σ^*_C-O [CH2:10]=[CH:11][O-].[CH2:20]1C[O:21]1.[Na+]>>[CH2:20]([CH2:10][CH+:11][O-])C[O-:21].[Na+] 10,11=10,20;20,21=21
1209

---

[H:8][C:4]1([C:5]([C@@:1]([O:3][C:7]1([H:12])[H:13])([H:6])[O-:2])([H:10])[H:11])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t7\t2')
n_O > σ^*_C-O C1C[C@H:20]([O:21]C1)[O-:10]>>C(C[C@@H:20]=[O:10])C[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH2:20]1C[C@H](O[CH2:21]1)[O-:10]>>[CH2-:21]O[C@H]1C[CH2:20][O:10]1 10=20;20,21=21
1215

---

[H:8][C:4]1([C:5]([C@@:1]([O:3][C:7]1([H:12])[H:13])([H:6])[O-:2])([H:10])[H:11])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t5\t2; 4\tsigma\t7\t2')
n_O > σ^*_C-O C1C[C@H:20]([O:21]C1)[O-:10]>>C(C[C@@H:20]=[O:10])C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]O[C@@H]1[O-:10]>>[H:20][O:10][C@H]([CH:21]=[CH2:22])O[CH2-:23] 10=20;20,21=21,22;22,23=23
1215

---

[H:8][C:4]1([C:5]([C@@:1]([O:3][C:7]1([H:12])[H:13])([H:6])[O-:2])([H:10])[H:11])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t3\t2')
n_O > σ^*_C-O C1C[C@H:20]([O:21]C1)[O-:10]>>C(C[C@@H:20]=[O:10])C[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C1C[C@H]([O:21][CH2:20]1)[O-:10]>>C1C[C@@H]([O:10][CH2:20]1)[O-:21] 10=20;20,21=21
1215

---

[H:8][C:4]1([C:5]([C@@:1]([O:3][C:7]1([H:12])[H:13])([H:6])[O-:2])([H:10])[H:11])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1C[C@H:20]([O:21]C1)[O-:10]>>C(C[C@@H:20]=[O:10])C[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11]1CC[C@H:20]([O:21]1)[O-]>>[H][C@@:20]([H:10])(CC[CH+:11][O-:21])[O-] 10,11=10,20;20,21=21
1215

---

[H:11][C:1](=[O:2])[C:4]([H:9])([H:10])[C:3]([H:7])([H:8])[C:6]([H:12])([H:13])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_O > π^*_C=O C(C[CH:20]=[O:21])C[O-:10]>>C1C[CH:20]([O:10]C1)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C([CH2:21][CH:20]=O)C[O-:10]>>[CH2-:21]CC[O:10][CH:20]=O 10=20;20,21=21
1218

---

[H:8][C:4]1([C:5]([C@@:1]([O:3][C:7]1([H:12])[H:13])([H:6])[O-:2])([H:10])[H:11])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_C-O C1C[C@H:20]([O:21]C1)[O-:10]>>C(C[C@@H:20]=[O:10])C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@:20]1(CCCO1)[O-:10]>>[H-:21].C1C[C@@:20](=[O:10])OC1 10=20;20,21=21
1221

---

[H:8][C:4]1([C:5]([C@@:1]([O:3][C:7]1([H:12])[H:13])([H:6])[O-:2])([H:10])[H:11])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t4\t2; 7\tsigma\t3\t2')
n_O > σ^*_C-O C1C[C@H:20]([O:21]C1)[O-:10]>>C(C[C@@H:20]=[O:10])C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]1C[C@H]([O:23][CH2:22]1)[O-:10]>>[H:20][O:10][C@H](C[CH:21]=[CH2:22])[O-:23] 10=20;20,21=21,22;22,23=23
1221

---

[H:10008][C:10004]1([C:10005]([C@@:10001]([O:10003][C:10007]1([H:10012])[H:10013])([H:10006])[O-:10002])([H:10010])[H:10011])[H:10009].[H:8][C:4]1([C:5]([C@@:1]([O:3][C:7]1([H:12])[H:13])([H:6])[O-:2])([H:10])[H:11])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1C[C@H](OC1)[O-].C1C[C@H:20]([O:21]C1)[O-:10]>>C1C[C@H](OC1)[O-].C(C[C@@H:20]=[O:10])C[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C1C[C@H:10]([O:11]C1)[O-].C1C[C@H:20]([O:21]C1)[O-]>>C(C[C@@H:20]([C@H:10](CCC[O+:11])[O-])[O-])C[O-:21] 10,11=10,20;20,21=21
1223

---

[H:10008][C:10004]1([C:10005]([C@@:10001]([O:10003][C:10007]1([H:10012])[H:10013])([H:10006])[O-:10002])([H:10010])[H:10011])[H:10009].[H:8][C:4]1([C:5]([C@@:1]([O:3][C:7]1([H:12])[H:13])([H:6])[O-:2])([H:10])[H:11])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1C[C@H](OC1)[O-].C1C[C@H:20]([O:21]C1)[O-:10]>>C1C[C@H](OC1)[O-].C(C[C@@H:20]=[O:10])C[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][C@:10]1(CCCO1)[O-].C1C[C@H:20]([O:21]C1)[O-]>>[H+:11].C1C[C@@:10](OC1)([C@H:20](CCC[O-:21])[O-])[O-] 10,11=10,20;20,21=21
1223

---

[H:8][C:4]1([C:5]([C@@:1]([O:3][C:7]1([H:12])[H:13])([H:6])[O-:2])([H:10])[H:11])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_C-O C1C[C@H:20]([O:21]C1)[O-:10]>>C(C[C@@H:20]=[O:10])C[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH2:21]1[CH2:20][C@H](OC1)[O-:10]>>[CH2-:21]CO[C@H]1[CH2:20][O:10]1 10=20;20,21=21
1224

---

[H:8][C:4]1([C:5]([C@@:1]([O:3][C:7]1([H:12])[H:13])([H:6])[O-:2])([H:10])[H:11])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_C-O C1C[C@H:20]([O:21]C1)[O-:10]>>C(C[C@@H:20]=[O:10])C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21]1(CCCO1)[O-:10]>>[H:20][O:10][C@@-:21]1CCCO1 10=20;20,21=21
1224

---

[H:10008][C:10004]1([C:10005]([C@@:10001]([O:10003][C:10007]1([H:10012])[H:10013])([H:10006])[O-:10002])([H:10010])[H:10011])[H:10009].[H:8][C:4]1([C:5]([C@@:1]([O:3][C:7]1([H:12])[H:13])([H:6])[O-:2])([H:10])[H:11])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10007\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1C[C@H](OC1)[O-].C1C[C@H:20]([O:21]C1)[O-:10]>>C1C[C@H](OC1)[O-].C(C[C@@H:20]=[O:10])C[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C1C[C@H]([O:10][CH2:11]1)[O-].C1C[C@H:20]([O:21]C1)[O-]>>[CH2+:11]CC[C@@H]([O-])[O:10][C@H:20](CCC[O-:21])[O-] 10,11=10,20;20,21=21
1226

---

[H:8][C:4]1([C:5]([C@:1]([O:3][C:7]1([H:12])[H:13])([H:6])[O-:2])([H:10])[H:11])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t1\t2; 5\tsigma\t4\t2')
n_O > σ^*_C-O C1C[C@@H:20]([O:21]C1)[O-:10]>>C(C[C@H:20]=[O:10])C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1([CH2:22][CH2:23]CO1)[O-:10]>>[H:20][O:10][C@@:21](=[CH2:22])OC[CH2-:23] 10=20;20,21=21,22;22,23=23
1227

---

[H:8][C:4]1([C:5]([C@:1]([O:3][C:7]1([H:12])[H:13])([H:6])[O-:2])([H:10])[H:11])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t1\t2; 5\tsigma\t10\t2')
n_O > σ^*_C-O C1C[C@@H:20]([O:21]C1)[O-:10]>>C(C[C@H:20]=[O:10])C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CCO[C@@:21]1([H:20])[O-:10]>>[H-:23].[H:20][O:10][C@:21]1=[CH:22]CCO1 10=20;20,21=21,22;22,23=23
1227

---

[H:8][C:4]1([C:5]([C@:1]([O:3][C:7]1([H:12])[H:13])([H:6])[O-:2])([H:10])[H:11])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-O C1C[C@@H:20]([O:21]C1)[O-:10]>>C(C[C@H:20]=[O:10])C[O-:21] 10=20;20,21=21
n_O > σ^*_O-C C1C[C@@H:21]([O:20]C1)[O-:10]>>C1C[C@H-:21][O:10][O:20]C1 10=20;20,21=21
1227

---

[H:10008][C:10004]1([C:10005]([C@:10001]([O:10003][C:10007]1([H:10012])[H:10013])([H:10006])[O-:10002])([H:10010])[H:10011])[H:10009].[H:8][C:4]1([C:5]([C@:1]([O:3][C:7]1([H:12])[H:13])([H:6])[O-:2])([H:10])[H:11])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-O C1C[C@@H](OC1)[O-].C1C[C@@H:20]([O:21]C1)[O-:10]>>C1C[C@@H](OC1)[O-].C(C[C@H:20]=[O:10])C[O-:21] 10=20;20,21=21
n_O > σ^*_O-C C1C[C@@H:21](OC1)[O-:20].C1C[C@@H](OC1)[O-:10]>>C1C[C@H-:21]OC1.C1C[C@@H](OC1)[O:10][O-:20] 10=20;20,21=21
1228

---

[H:8][C:4]1([C:5]([C@:1]([O:3][C:7]1([H:12])[H:13])([H:6])[O-:2])([H:10])[H:11])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t8\t2')
n_O > σ^*_C-O C1C[C@@H:20]([O:21]C1)[O-:10]>>C(C[C@H:20]=[O:10])C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1C[C@@H](OC1)[O-:10]>>[H-:21].C1[CH:20]2CO[C@H]1[O:10]2 10=20;20,21=21
1230

---

[H:8][C:4]1([C:5]([C@:1]([O:3][C:7]1([H:12])[H:13])([H:6])[O-:2])([H:10])[H:11])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1C[C@@H:20]([O:21]C1)[O-:10]>>C(C[C@H:20]=[O:10])C[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH2:11]1C[C@@H:20]([O:21][CH2:10]1)[O-]>>[CH2+:11]C[C@H:20]([CH2:10][O-:21])[O-] 10,11=10,20;20,21=21
1233

---

[H:10008][C:10004]1([C:10005]([C@:10001]([O:10003][C:10007]1([H:10012])[H:10013])([H:10006])[O-:10002])([H:10010])[H:10011])[H:10009].[H:8][C:4]1([C:5]([C@:1]([O:3][C:7]1([H:12])[H:13])([H:6])[O-:2])([H:10])[H:11])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10007\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1C[C@@H](OC1)[O-].C1C[C@@H:20]([O:21]C1)[O-:10]>>C1C[C@@H](OC1)[O-].C(C[C@H:20]=[O:10])C[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C1C[C@@H]([O:10][CH2:11]1)[O-].C1C[C@@H:20]([O:21]C1)[O-]>>[CH2+:11]CC[C@H]([O-])[O:10][C@@H:20](CCC[O-:21])[O-] 10,11=10,20;20,21=21
1235

---

[H:16][C:7]([H:17])([H:18])[C:1](=[C:2]([C:8]([H:19])([H:20])[H:21])[O-:3])[C:9]([H:22])([H:23])[H:24].[H:11][C:6]([H:12])([H:13])[C:4]([H:14])([H:15])[Br:5].[Na+:10]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > π_C=C > σ^*_C-Br C[CH2:20][Br:21].C[C:10](=[C:11](C)[O-:12])C.[Na+]>>C[CH2:20][C:10](C)(C)[C:11](=[O:12])C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_Br-C C[CH2:21][Br:20].C[C:10](=[C:11](C)[O-:12])C.[Na+]>>C[CH2-:21].C[C:11](=[O:12])[C:10](C)(C)[Br:20].[Na+] 10,11=10,20;12=11;20,21=21
1239

---

[H:10016][C:10007]([H:10017])([H:10018])[C:10001](=[C:10002]([C:10008]([H:10019])([H:10020])[H:10021])[O-:10003])[C:10009]([H:10022])([H:10023])[H:10024].[H:16][C:7]([H:17])([H:18])[C:1](=[C:2]([C:8]([H:19])([H:20])[H:21])[O-:3])[C:9]([H:22])([H:23])[H:24].[H:11][C:6]([H:12])([H:13])[C:4]([H:14])([H:15])[Br:5].[Na+:10]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '10022\tsigma\t10009\t2; 10001\tsigma\t10007\t2')
n_O > π_C=C > σ^*_C-Br C[CH2:20][Br:21].CC(=C(C)[O-])C.C[C:10](=[C:11](C)[O-:12])C.[Na+]>>C[CH2:20][C:10](C)(C)[C:11](=[O:12])C.CC(=C(C)[O-])C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=C(C)[O-])[CH3:23].CCBr.C[C:10](=[C:11](C)[O-:12])C.[Na+]>>[H:20][C:10](C)(C)[C:11](=[O:12])C.[CH3-:23].CCBr.CC(=[C:22]=[CH2:21])[O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
1240

---

[H:25][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:26])[H:27])[C:4]([H:30])([H:31])[Br:5])[H:28])[H:29].[H:16][C:6]([H:17])([H:18])[C:1](=[C:2]([C:7]([H:19])([H:20])[H:21])[O-:3])[C:8]([H:22])([H:23])[H:24].[Na+:15]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '9\tpi\t14\t2')
n_O > π_C=C > σ^*_C-Br C[C:10](=[C:11](C)[O-:12])C.c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C[C:11](=[O:12])[C:10](C)(C)[CH2:20]c1ccccc1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C C[C:10](=[C:11](C)[O-:12])C.[cH:20]1[cH:21]cc(cc1)CBr.[Na+]>>[cH-:21]=cc(=cc=[cH:20][C:10](C)(C)[C:11](=[O:12])C)CBr.[Na+] 10,11=10,20;12=11;20,21=21
1242

---

[H:25][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:26])[H:27])[C:4]([H:30])([H:31])[Br:5])[H:28])[H:29].[H:16][C:6]([H:17])([H:18])[C:1](=[C:2]([C:7]([H:19])([H:20])[H:21])[O-:3])[C:8]([H:22])([H:23])[H:24].[Na+:15]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '9\tsigma\t25\t2')
n_O > π_C=C > σ^*_C-Br C[C:10](=[C:11](C)[O-:12])C.c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C[C:11](=[O:12])[C:10](C)(C)[CH2:20]c1ccccc1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][c:20]1ccc(cc1)CBr.C[C:10](=[C:11](C)[O-:12])C.[Na+]>>[H-:21].C[C:11](=[O:12])[C:10](C)(C)[c:20]1ccc(cc1)CBr.[Na+] 10,11=10,20;12=11;20,21=21
1242

---

[H:25][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:26])[H:27])[C:4]([H:30])([H:31])[Br:5])[H:28])[H:29].[H:16][C:6]([H:17])([H:18])[C:1](=[C:2]([C:7]([H:19])([H:20])[H:21])[O-:3])[C:8]([H:22])([H:23])[H:24].[Na+:15]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t16\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C[C:10](=[C:11](C)[O-:12])C.c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C[C:11](=[O:12])[C:10](C)(C)[CH2:20]c1ccccc1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_C-Br [H:11][CH2:10]C(=C(C)[O-])C.c1ccc(cc1)[CH2:20][Br:21].[Na+]>>[H+:11].CC(=C(C)[O-])[CH2:10][CH2:20]c1ccccc1.[Na+].[Br-:21] 10,11=10,20;20,21=21
1242

---

[H:25][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:26])[H:27])[C:4]([H:30])([H:31])[Br:5])[H:28])[H:29].[H:16][C:6]([H:17])([H:18])[C:1](=[C:2]([C:7]([H:19])([H:20])[H:21])[O-:3])[C:8]([H:22])([H:23])[H:24].[Na+:15]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('9\tsigma\t25\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C[C:10](=[C:11](C)[O-:12])C.c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C[C:11](=[O:12])[C:10](C)(C)[CH2:20]c1ccccc1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_C-Br [H:11][c:10]1ccc(cc1)[CH2:20][Br:21].CC(=C(C)[O-])C.[Na+]>>[H+:11].CC(=C(C)[O-])C.c1cc2cc[c:10]1[CH2:20]2.[Na+].[Br-:21] 10,11=10,20;20,21=21
1242

---

[H:15][C:5]([H:16])([H:17])[C:7](=[C:8]([C:6]([H:18])([H:19])[H:20])[O-:9])[C:10]([H:21])([H:22])[H:23].[H:12][C:3]([H:13])([H:14])[C:1](=[O:2])[Cl:4].[Na+:11]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('15\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:10](=[C:11](C)[O-:12])C.C[C:20](=[O:21])Cl.[Na+]>>C[C:11](=[O:12])[C:10](C)(C)[C:20](C)([O-:21])Cl.[Na+] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11]C(=C(C)[O-])C.C[C:20](=[O:21])Cl.[Na+]>>[H:10][C:20](C)([O-:21])Cl.CC(=C(C)[O-])[CH2+:11].[Na+] 10,11=10,20;20,21=21
1245

---

[H:10015][C:10005]([H:10016])([H:10017])[C:10007](=[C:10008]([C:10006]([H:10018])([H:10019])[H:10020])[O-:10009])[C:10010]([H:10021])([H:10022])[H:10023].[H:15][C:5]([H:16])([H:17])[C:7](=[C:8]([C:6]([H:18])([H:19])[H:20])[O-:9])[C:10]([H:21])([H:22])[H:23].[H:12][C:3]([H:13])([H:14])[C:1](=[O:2])[Cl:4].[Na+:11]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=O CC(=C(C)[O-])C.C[C:10](=[C:11](C)[O-:12])C.C[C:20](=[O:21])Cl.[Na+]>>CC(=C(C)[O-])C.C[C:11](=[O:12])[C:10](C)(C)[C:20](C)([O-:21])Cl.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O CC(=[C:20](C)[O-:21])C.C[C:10](=[C:11](C)[O-:12])C.CC(=O)Cl.[Na+]>>CC(=[C:20](C)[C:10](C)(C)[C:11](=[O:12])C)C.CC(=O)Cl.[O-2:21].[Na+] 10,11=10,20;12=11;20,21=21
1246

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([C:8]([H:14])([H:15])[H:16])([C:9]([H:17])([H:18])[H:19])[C@:1]([C:10]([H:20])([H:21])[H:22])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Cl CC(=O)C(C)(C)[C@:20](C)([O-:10])[Cl:21]>>CC(=O)C(C)(C)[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C:21](=O)C(C)(C)[C@](C)([O-:10])Cl>>CC(C)([C-:21]=O)[C@](C)([O:10][CH3:20])Cl 10=20;20,21=21
1248

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([C:8]([H:14])([H:15])[H:16])([C:9]([H:17])([H:18])[H:19])[C@:1]([C:10]([H:20])([H:21])[H:22])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t7\t2')
n_O > σ^*_C-Cl CC(=O)C(C)(C)[C@:20](C)([O-:10])[Cl:21]>>CC(=O)C(C)(C)[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)[C:21](C)(C)[C@:20](C)([O-:10])Cl>>C[C-:21](C)C(=O)C.C[C@:20](=[O:10])Cl 10=20;20,21=21
1248

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([C:8]([H:14])([H:15])[H:16])([C:9]([H:17])([H:18])[H:19])[C@:1]([C:10]([H:20])([H:21])[H:22])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t8\t2')
n_O > σ^*_C-Cl CC(=O)C(C)(C)[C@:20](C)([O-:10])[Cl:21]>>CC(=O)C(C)(C)[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(C)(C(=O)C)[C@](C)([O-:10])Cl>>[H:20][O:10][C@@](C)(C(C)([CH2-:21])C(=O)C)Cl 10=20;20,21=21
1248

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([C:8]([H:14])([H:15])[H:16])([C:9]([H:17])([H:18])[H:19])[C@:1]([C:10]([H:20])([H:21])[H:22])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)C(C)(C)[C@:20](C)([O-:10])[Cl:21]>>CC(=O)C(C)(C)[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl [CH3:10][C:11](=O)C(C)(C)[C@:20](C)([O-])[Cl:21]>>CC(C)([C+:11]=O)[C@@:20]([CH3:10])(C)[O-].[Cl-:21] 10,11=10,20;20,21=21
1248

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([C:8]([H:14])([H:15])[H:16])([C:9]([H:17])([H:18])[H:19])[C@:1]([C:10]([H:20])([H:21])[H:22])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)C(C)(C)[C@:20](C)([O-:10])[Cl:21]>>CC(=O)C(C)(C)[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH2:10]C(=O)C(C)(C)[C@:20](C)([O-])[Cl:21]>>[H+:11].CC1(C(=O)[CH2:10][C@:20]1(C)[O-])C.[Cl-:21] 10,11=10,20;20,21=21
1248

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([C:8]([H:14])([H:15])[H:16])([C:9]([H:17])([H:18])[H:19])[C@:1]([C:10]([H:20])([H:21])[H:22])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)C(C)(C)[C@:20](C)([O-:10])[Cl:21]>>CC(=O)C(C)(C)[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-Cl CC(=[O:10])C(C)(C)[C@:20](C)([O-])[Cl:21]>>CC1=[O+:10][C@:20](C1(C)C)(C)[O-].[Cl-:21] 10=20;20,21=21
1248

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([C:8]([H:14])([H:15])[H:16])([C:9]([H:17])([H:18])[H:19])[C@@:1]([C:10]([H:20])([H:21])[H:22])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t20\t2')
n_O > σ^*_C-Cl CC(=O)C(C)(C)[C@@:20](C)([O-:10])[Cl:21]>>CC(=O)C(C)(C)[C@@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@](C(C)(C)C(=O)C)([O-:10])Cl>>[H-:21].CC(=O)C(C)(C)[C@]1([CH2:20][O:10]1)Cl 10=20;20,21=21
1251

---

[H:10011][C:10004]([H:10012])([H:10013])[C:10005](=[O:10006])[C:10007]([C:10008]([H:10014])([H:10015])[H:10016])([C:10009]([H:10017])([H:10018])[H:10019])[C@@:10001]([C:10010]([H:10020])([H:10021])[H:10022])([O-:10002])[Cl:10003].[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([C:8]([H:14])([H:15])[H:16])([C:9]([H:17])([H:18])[H:19])[C@@:1]([C:10]([H:20])([H:21])[H:22])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)C(C)(C)[C@@](C)([O-])Cl.CC(=O)C(C)(C)[C@@:20](C)([O-:10])[Cl:21]>>CC(=O)C(C)(C)[C@@:20](=[O:10])C.CC(=O)C(C)(C)[C@@](C)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_Cl-C > σ^*_C-Cl CC(=O)C(C)(C)[C@@:11](C)([O-])[Cl:10].CC(=O)C(C)(C)[C@@:20](C)([O-])[Cl:21]>>CC(=O)C(C)(C)[C@@+:11](C)[O-].CC(=O)C(C)(C)[C@:20](C)([O-])[Cl:10].[Cl-:21] 10,11=10,20;20,21=21
1253

---

[H:22][C:4]1([C:9]([O:5]1)([H:20])[H:21])[H:23].[H:11][C:6]([H:12])([H:13])[C:1](=[C:2]([C:7]([H:14])([H:15])[H:16])[O-:3])[C:8]([H:17])([H:18])[H:19].[Na+:10]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '7\tsigma\t14\t2')
n_O > π_C=C > σ^*_C-O C[C:10](=[C:11](C)[O-:12])C.[CH2:20]1C[O:21]1.[Na+]>>C[C:11](=[O:12])[C:10](C)(C)[CH2:20]C[O-:21].[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20][C:11](=[C:10](C)C)[O-:12].C1CO1.[Na+]>>[H-:21].C[C:10]1([CH2:20][C:11]1=[O:12])C.C1CO1.[Na+] 10,11=10,20;12=11;20,21=21
1254

---

[H:22][C:4]1([C:9]([O:5]1)([H:20])[H:21])[H:23].[H:11][C:6]([H:12])([H:13])[C:1](=[C:2]([C:7]([H:14])([H:15])[H:16])[O-:3])[C:8]([H:17])([H:18])[H:19].[Na+:10]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '9\tsigma\t20\t2')
n_O > π_C=C > σ^*_C-O C[C:10](=[C:11](C)[O-:12])C.[CH2:20]1C[O:21]1.[Na+]>>C[C:11](=[O:12])[C:10](C)(C)[CH2:20]C[O-:21].[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20]1CO1.C[C:10](=[C:11](C)[O-:12])C.[Na+]>>[H-:21].C[C:11](=[O:12])[C:10](C)(C)[CH:20]1CO1.[Na+] 10,11=10,20;12=11;20,21=21
1254

---

[H:10][C:3]([H:11])([H:12])[C:1](=[O:2])[C:4]([C:6]([H:13])([H:14])[H:15])([C:7]([H:16])([H:17])[H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > π^*_C=O C[C:20](=[O:21])C(C)(C)CC[O-:10]>>CC1(CC[O:10][C:20]1(C)[O-:21])C 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C:21](=O)C(C)(C)CC[O-:10]>>CC(C)(CC[O:10][CH3:20])[C-:21]=O 10=20;20,21=21
1257

---

[H:10][C:3]([H:11])([H:12])[C:1](=[O:2])[C:4]([C:6]([H:13])([H:14])[H:15])([C:7]([H:16])([H:17])[H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t3\t2; 1\tsigma\t4\t2')
n_O > π^*_C=O C[C:20](=[O:21])C(C)(C)CC[O-:10]>>CC1(CC[O:10][C:20]1(C)[O-:21])C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[C:23](C)(C)CC[O-:10]>>[H:20][O:10]CC[C-:23](C)C.[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
1257

---

[H:10][C:3]([H:11])([H:12])[C:1](=[O:2])[C:4]([C:6]([H:13])([H:14])[H:15])([C:7]([H:16])([H:17])[H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t6\t2; 4\tsigma\t1\t2')
n_O > π^*_C=O C[C:20](=[O:21])C(C)(C)CC[O-:10]>>CC1(CC[O:10][C:20]1(C)[O-:21])C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](C)(CC[O-:10])[C:23](=O)C>>[H:20][O:10]CC[C:22](=[CH2:21])C.C[C-:23]=O 10=20;20,21=21,22;22,23=23
1257

---

[H:10][C:3]([H:11])([H:12])[C:1](=[O:2])[C:4]([C:6]([H:13])([H:14])[H:15])([C:7]([H:16])([H:17])[H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C:20](=[O:21])C(C)(C)CC[O-:10]>>CC1(CC[O:10][C:20]1(C)[O-:21])C 10=20;20,21=21
σ_C-C > π^*_C=O C[C:20](=[O:21])[C:11]([CH3:10])(C)CC[O-]>>C[C+:11](CC[O-])[C:20](C)([CH3:10])[O-:21] 10,11=10,20;20,21=21
1257

---

[H:13][C:6]1([C:7]([O:3][C@:1]([C:5]1([C:4]([H:10])([H:11])[H:12])[C:9]([H:20])([H:21])[H:22])([C:8]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC1(CC[O:21][C@:20]1(C)[O-:10])C>>C[C@@:20](=[O:10])C(C)(C)CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC1(CCO[C@:20]1([CH3:21])[O-:10])C>>[CH3-:21].CC1(CCO[C@@:20]1=[O:10])C 10=20;20,21=21
1260

---

[H:10][C:3]([H:11])([H:12])[C:1](=[O:2])[C:4]([C:6]([H:13])([H:14])[H:15])([C:7]([H:16])([H:17])[H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t4\t2')
n_O > π^*_C=O C[C:20](=[O:21])C(C)(C)CC[O-:10]>>CC1(CC[O:10][C:20]1(C)[O-:21])C 10=20;20,21=21
n_O > σ^*_C-C CC(=O)[C:21](C)(C)[CH2:20]C[O-:10]>>C[C-:21](C)C(=O)C.[CH2:20]1C[O:10]1 10=20;20,21=21
1263

---

[H:10][C:3]([H:11])([H:12])[C:1](=[O:2])[C:4]([C:6]([H:13])([H:14])[H:15])([C:7]([H:16])([H:17])[H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t3\t2')
n_O > π^*_C=O C[C:20](=[O:21])C(C)(C)CC[O-:10]>>CC1(CC[O:10][C:20]1(C)[O-:21])C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)C(C)(C)CC[O-:10]>>[H:20][O:10]CCC(C)(C)C(=O)[CH2-:21] 10=20;20,21=21
1263

---

[H:13][C:6]1([C:7]([O:3][C@:1]([C:5]1([C:4]([H:10])([H:11])[H:12])[C:9]([H:20])([H:21])[H:22])([C:8]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_C-O CC1(CC[O:21][C@:20]1(C)[O-:10])C>>C[C@@:20](=[O:10])C(C)(C)CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C:21]1(CCO[C@:20]1(C)[O-:10])C>>C[C-:21](C)CCO[C@@:20](=[O:10])C 10=20;20,21=21
1266

---

[H:13][C:6]1([C:7]([O:3][C@:1]([C:5]1([C:4]([H:10])([H:11])[H:12])[C:9]([H:20])([H:21])[H:22])([C:8]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t1\t2')
n_O > σ^*_C-O CC1(CC[O:21][C@:20]1(C)[O-:10])C>>C[C@@:20](=[O:10])C(C)(C)CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C:20]1(CCO[C@:21]1(C)[O-:10])C>>C[C@-:21]1OCC[C:20]([O:10]1)(C)C 10=20;20,21=21
1269

---

[H:13][C:6]1([C:7]([O:3][C@:1]([C:5]1([C:4]([H:10])([H:11])[H:12])[C:9]([H:20])([H:21])[H:22])([C:8]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_C-O CC1(CC[O:21][C@:20]1(C)[O-:10])C>>C[C@@:20](=[O:10])C(C)(C)CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC1([CH2:21][CH2:20]O[C@]1(C)[O-:10])C>>C[C@]1(O[CH2:20][O:10]1)C(C)(C)[CH2-:21] 10=20;20,21=21
1269

---

[H:13][C:6]1([C:7]([O:3][C@@:1]([C:5]1([C:4]([H:10])([H:11])[H:12])[C:9]([H:20])([H:21])[H:22])([C:8]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t7\t2; 6\tsigma\t13\t2')
n_O > σ^*_C-O CC1(CC[O:21][C@@:20]1(C)[O-:10])C>>C[C@:20](=[O:10])C(C)(C)CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1[CH:21](O[C@@](C1(C)C)(C)[O-:10])[H:20]>>[H-:23].[H:20][O:10][C@]1(C([CH:22]=[CH:21]O1)(C)C)C 10=20;20,21=21,22;22,23=23
1272

---

[H:13][C:6]1([C:7]([O:3][C@@:1]([C:5]1([C:4]([H:10])([H:11])[H:12])[C:9]([H:20])([H:21])[H:22])([C:8]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t4\t2')
n_O > σ^*_C-O CC1(CC[O:21][C@@:20]1(C)[O-:10])C>>C[C@:20](=[O:10])C(C)(C)CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C1(CCO[C@@]1(C)[O-:10])C>>[H:20][O:10][C@]1(C(CCO1)(C)[CH2-:21])C 10=20;20,21=21
1272

---

[H:13][C:6]1([C:7]([O:3][C@@:1]([C:5]1([C:4]([H:10])([H:11])[H:12])[C:9]([H:20])([H:21])[H:22])([C:8]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC1(CC[O:21][C@@:20]1(C)[O-:10])C>>C[C@:20](=[O:10])C(C)(C)CC[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10]1CC([C@:20]([O:21]1)(C)[O-])(C)C>>[H+:11].CC1(C[CH:10]([C@:20]1(C)[O-])[O-:21])C 10,11=10,20;20,21=21
1272

---

[H:13][C:6]1([C:7]([O:3][C@@:1]([C:5]1([C:4]([H:10])([H:11])[H:12])[C:9]([H:20])([H:21])[H:22])([C:8]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t4\t2; 5\tsigma\t1\t2')
n_O > σ^*_C-O CC1(CC[O:21][C@@:20]1(C)[O-:10])C>>C[C@:20](=[O:10])C(C)(C)CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22]1(CCO[C@@:23]1(C)[O-:10])C>>[H:20][O:10][C@-:23](C)OCC[C:22](=[CH2:21])C 10=20;20,21=21,22;22,23=23
1275

---

[H:13][C:6]1([C:7]([O:3][C@@:1]([C:5]1([C:4]([H:10])([H:11])[H:12])[C:9]([H:20])([H:21])[H:22])([C:8]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC1(CC[O:21][C@@:20]1(C)[O-:10])C>>C[C@:20](=[O:10])C(C)(C)CC[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10]C1(CC[O:21][C@@:20]1(C)[O-])C>>[H+:11].CC1([CH2:10][C@:20]1(C)[O-])CC[O-:21] 10,11=10,20;20,21=21
1275

---

[H:10013][C:10006]1([C:10007]([O:10003][C@@:10001]([C:10005]1([C:10004]([H:10010])([H:10011])[H:10012])[C:10009]([H:10020])([H:10021])[H:10022])([C:10008]([H:10017])([H:10018])[H:10019])[O-:10002])([H:10015])[H:10016])[H:10014].[H:13][C:6]1([C:7]([O:3][C@@:1]([C:5]1([C:4]([H:10])([H:11])[H:12])[C:9]([H:20])([H:21])[H:22])([C:8]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC1(CCO[C@@]1(C)[O-])C.CC1(CC[O:21][C@@:20]1(C)[O-:10])C>>C[C@:20](=[O:10])C(C)(C)CC[O-:21].CC1(CCO[C@@]1(C)[O-])C 10=20;20,21=21
n_O > σ^*_C-O CC1(CC[O:10][C@@]1(C)[O-])C.CC1(CC[O:21][C@@:20]1(C)[O-])C>>CC1(CC[O+:10]([C@@]1(C)[O-])[C@@:20](C)(C(C)(C)CC[O-:21])[O-])C 10=20;20,21=21
1277

---

[H:13][C:6]1([C:7]([O:3][C@@:1]([C:5]1([C:4]([H:10])([H:11])[H:12])[C:9]([H:20])([H:21])[H:22])([C:8]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t1\t2')
n_O > σ^*_C-O CC1(CC[O:21][C@@:20]1(C)[O-:10])C>>C[C@:20](=[O:10])C(C)(C)CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C:20]1(CCO[C@@:21]1(C)[O-:10])C>>C[C@@-:21]1OCC[C:20]([O:10]1)(C)C 10=20;20,21=21
1278

---

[H:13][C:6]1([C:7]([O:3][C@@:1]([C:5]1([C:4]([H:10])([H:11])[H:12])[C:9]([H:20])([H:21])[H:22])([C:8]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_C-O CC1(CC[O:21][C@@:20]1(C)[O-:10])C>>C[C@:20](=[O:10])C(C)(C)CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC1([CH2:20][CH2:21]O[C@@]1(C)[O-:10])C>>CC1([CH2:20][O:10][C@]1(C)O[CH2-:21])C 10=20;20,21=21
1278

---

[H:13][C:6]1([C:7]([O:3][C@@:1]([C:5]1([C:4]([H:10])([H:11])[H:12])[C:9]([H:20])([H:21])[H:22])([C:8]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC1(CC[O:21][C@@:20]1(C)[O-:10])C>>C[C@:20](=[O:10])C(C)(C)CC[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10]1CC([C@:20]([O:21]1)(C)[O-])(C)C>>[H+:11].CC1(C[CH:10]([C@:20]1(C)[O-])[O-:21])C 10,11=10,20;20,21=21
1278

---

[H:13][C:6]1([C:7]([O:3][C@@:1]([C:5]1([C:4]([H:10])([H:11])[H:12])[C:9]([H:20])([H:21])[H:22])([C:8]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC1(CC[O:21][C@@:20]1(C)[O-:10])C>>C[C@:20](=[O:10])C(C)(C)CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11]1C[O:21][C@@:20](C1(C)C)(C)[O-]>>[H:10][C@@:20](C)(C(C)(C)[CH+:11]C[O-:21])[O-] 10,11=10,20;20,21=21
1278

---

[H:10013][C:10006]1([C:10007]([O:10003][C@@:10001]([C:10005]1([C:10004]([H:10010])([H:10011])[H:10012])[C:10009]([H:10020])([H:10021])[H:10022])([C:10008]([H:10017])([H:10018])[H:10019])[O-:10002])([H:10015])[H:10016])[H:10014].[H:13][C:6]1([C:7]([O:3][C@@:1]([C:5]1([C:4]([H:10])([H:11])[H:12])[C:9]([H:20])([H:21])[H:22])([C:8]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC1(CCO[C@@]1(C)[O-])C.CC1(CC[O:21][C@@:20]1(C)[O-:10])C>>C[C@:20](=[O:10])C(C)(C)CC[O-:21].CC1(CCO[C@@]1(C)[O-])C 10=20;20,21=21
σ_O-C > σ^*_C-O CC1(CC[O:10][C@@:11]1(C)[O-])C.CC1(CC[O:21][C@@:20]1(C)[O-])C>>C[C@+:11](C(C)(C)CC[O:10][C@@:20](C)(C(C)(C)CC[O-:21])[O-])[O-] 10,11=10,20;20,21=21
1280

---

[H:12]/[C:1](=[C:2](\[C:7]([H:13])([H:14])[H:15])/[O-:3])/[C:6]([H:9])([H:10])[H:11].[H:16][C:4]([H:17])([H:18])[Br:5].[Na+:8]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t1\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[CH:10]=[C:11](/C)\[O-:12].[CH3:20][Br:21].[Na+]>>C[CH:10]([CH3:20])[C:11](=[O:12])C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_C-Br [CH3:10]/[CH:11]=C(/C)\[O-].[CH3:20][Br:21].[Na+]>>[H]/[C+:11]=C(/C)\[O-].[CH3:10][CH3:20].[Na+].[Br-:21] 10,11=10,20;20,21=21
1281

---

[H:12]/[C:1](=[C:2](\[C:7]([H:13])([H:14])[H:15])/[O-:3])/[C:6]([H:9])([H:10])[H:11].[H:16][C:4]([H:17])([H:18])[Br:5].[Na+:8]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tpi\t1\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[CH:10]=[C:11](/C)\[O-:12].[CH3:20][Br:21].[Na+]>>C[CH:10]([CH3:20])[C:11](=[O:12])C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
π_C=C > σ^*_C-Br C/[CH:11]=[C:10](/C)\[O-].[CH3:20][Br:21].[Na+]>>C[CH+:11][C:10](C)([CH3:20])[O-].[Na+].[Br-:21] 10,11=10,20;20,21=21
1281

---

[H:10012]/[C:10001](=[C:10002](\[C:10007]([H:10013])([H:10014])[H:10015])/[O-:10003])/[C:10006]([H:10009])([H:10010])[H:10011].[H:12]/[C:1](=[C:2](\[C:7]([H:13])([H:14])[H:15])/[O-:3])/[C:6]([H:9])([H:10])[H:11].[H:16][C:4]([H:17])([H:18])[Br:5].[Na+:8]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '10012\tsigma\t10001\t2; 10002\tsigma\t10007\t2')
n_O > π_C=C > σ^*_C-Br C/C=C(/C)\[O-].C/[CH:10]=[C:11](/C)\[O-:12].[CH3:20][Br:21].[Na+]>>C/C=C(/C)\[O-].C[CH:10]([CH3:20])[C:11](=[O:12])C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=[C:22](\[CH3:23])/[O-])/C.C/[CH:10]=[C:11](/C)\[O-:12].CBr.[Na+]>>[H:20][CH:10](C)[C:11](=[O:12])C.[CH3-:23].C[C:21]#[C:22][O-].CBr.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
1282

---

[H:10018]/[C:10001](=[C:10002](\[C:10008]([H:10019])([H:10020])[H:10021])/[O-:10003])/[C:10007]([H:10015])([H:10016])[H:10017].[H:18]/[C:1](=[C:2](\[C:8]([H:19])([H:20])[H:21])/[O-:3])/[C:7]([H:15])([H:16])[H:17].[H:10][C:6]([H:11])([H:12])[C:4]([H:13])([H:14])[Br:5].[Na+:9]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '10015\tsigma\t10007\t2; 10001\tsigma\t10018\t2')
n_O > π_C=C > σ^*_C-Br C[CH2:20][Br:21].C/C=C(/C)\[O-].C/[CH:10]=[C:11](/C)\[O-:12].[Na+]>>C[CH2:20][CH:10](C)[C:11](=[O:12])C.C/C=C(/C)\[O-].[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][CH2:21]/[C:22](=C(/C)\[O-])/[H:23].CCBr.C/[CH:10]=[C:11](/C)\[O-:12].[Na+]>>[H-:23].[H:20][CH:10](C)[C:11](=[O:12])C.CCBr.CC(=[C:22]=[CH2:21])[O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
1285

---

[H:22][c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:23])[H:24])[C:4]([H:27])([H:28])[Br:5])[H:25])[H:26].[H:18]/[C:1](=[C:2](\[C:7]([H:19])([H:20])[H:21])/[O-:3])/[C:6]([H:15])([H:16])[H:17].[Na+:14]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '24\tsigma\t10\t2; 9\tsigma\t8\t2')
n_O > π_C=C > σ^*_C-Br C/[CH:10]=[C:11](/C)\[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C[CH:10]([CH2:20]c1ccccc1)[C:11](=[O:12])C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1CBr.C/[CH:10]=[C:11](/C)\[O-:12].[Na+]>>[H:20][CH:10](C)[C:11](=[O:12])C.[cH-:23]1[cH]cc([c:21][cH:22]1)CBr.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
1287

---

[H:22][c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:23])[H:24])[C:4]([H:27])([H:28])[Br:5])[H:25])[H:26].[H:18]/[C:1](=[C:2](\[C:7]([H:19])([H:20])[H:21])/[O-:3])/[C:6]([H:15])([H:16])[H:17].[Na+:14]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '25\tsigma\t12\t2; 11\tsigma\t10\t2')
n_O > π_C=C > σ^*_C-Br C/[CH:10]=[C:11](/C)\[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C[CH:10]([CH2:20]c1ccccc1)[C:11](=[O:12])C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1CBr.C/[CH:10]=[C:11](/C)\[O-:12].[Na+]>>[H:20][CH:10](C)[C:11](=[O:12])C.[cH-:23]1[cH]cc[c:21][c:22]1CBr.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
1287

---

[H:22][c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:23])[H:24])[C:4]([H:27])([H:28])[Br:5])[H:25])[H:26].[H:18]/[C:1](=[C:2](\[C:7]([H:19])([H:20])[H:21])/[O-:3])/[C:6]([H:15])([H:16])[H:17].[Na+:14]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '27\tsigma\t4\t2; 11\tsigma\t10\t2')
n_O > π_C=C > σ^*_C-Br C/[CH:10]=[C:11](/C)\[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C[CH:10]([CH2:20]c1ccccc1)[C:11](=[O:12])C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C:C [H:20][CH:21]([c:22]1cccc[cH:23]1)Br.C/[CH:10]=[C:11](/C)\[O-:12].[Na+]>>[H:20][CH:10](C)[C:11](=[O:12])C.[cH-:23]1cccc[c:22]1=[CH:21]Br.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
1287

---

[H:22][c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:23])[H:24])[C:4]([H:27])([H:28])[Br:5])[H:25])[H:26].[H:18]/[C:1](=[C:2](\[C:7]([H:19])([H:20])[H:21])/[O-:3])/[C:6]([H:15])([H:16])[H:17].[Na+:14]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '11\tsigma\t4\t2')
n_O > π_C=C > σ^*_C-Br C/[CH:10]=[C:11](/C)\[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C[CH:10]([CH2:20]c1ccccc1)[C:11](=[O:12])C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C/[CH:10]=[C:11](/C)\[O-:12].c1cc[c:20](cc1)[CH2:21]Br.[Na+]>>C[CH:10]([c:20]1ccccc1)[C:11](=[O:12])C.[CH2-:21]Br.[Na+] 10,11=10,20;12=11;20,21=21
1287

---

[H:22][c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:23])[H:24])[C:4]([H:27])([H:28])[Br:5])[H:25])[H:26].[H:18]/[C:1](=[C:2](\[C:7]([H:19])([H:20])[H:21])/[O-:3])/[C:6]([H:15])([H:16])[H:17].[Na+:14]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tpi\t9\t2; 8\tsigma\t22\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[CH:10]=[C:11](/C)\[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C[CH:10]([CH2:20]c1ccccc1)[C:11](=[O:12])C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_C-C > σ^*_C-Br [H:13][c:12]1ccc([cH:10][cH:11]1)[CH2:20][Br:21].C/C=C(/C)\[O-].[Na+]>>[H+:13].[cH:11]=[c:12]c=cc1[cH:10][CH2:20]1.C/C=C(/C)\[O-].[Na+].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
1287

---

[H:22][c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:23])[H:24])[C:4]([H:27])([H:28])[Br:5])[H:25])[H:26].[H:18]/[C:1](=[C:2](\[C:7]([H:19])([H:20])[H:21])/[O-:3])/[C:6]([H:15])([H:16])[H:17].[Na+:14]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('9\tsigma\t8\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[CH:10]=[C:11](/C)\[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C[CH:10]([CH2:20]c1ccccc1)[C:11](=[O:12])C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C:C > σ^*_C-Br C/C=C(/C)\[O-].[cH:11]1ccc(c[cH:10]1)[CH2:20][Br:21].[Na+]>>C/C=C(/C)\[O-].c1cc2c[cH:10]([cH+:11]1)[CH2:20]2.[Na+].[Br-:21] 10,11=10,20;20,21=21
1287

---

[H:22][c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:23])[H:24])[C:4]([H:27])([H:28])[Br:5])[H:25])[H:26].[H:18]/[C:1](=[C:2](\[C:7]([H:19])([H:20])[H:21])/[O-:3])/[C:6]([H:15])([H:16])[H:17].[Na+:14]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('11\tsigma\t10\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[CH:10]=[C:11](/C)\[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C[CH:10]([CH2:20]c1ccccc1)[C:11](=[O:12])C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C:C > σ^*_C-Br C/C=C(/C)\[O-].c1cc[c:10]([cH:11]c1)[CH2:20][Br:21].[Na+]>>C/C=C(/C)\[O-].[CH2:20]=[c:10]1cccc[cH+:11]1.[Na+].[Br-:21] 10,11=10,20;20,21=21
1287

---

[H:22][c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:23])[H:24])[C:4]([H:27])([H:28])[Br:5])[H:25])[H:26].[H:18]/[C:1](=[C:2](\[C:7]([H:19])([H:20])[H:21])/[O-:3])/[C:6]([H:15])([H:16])[H:17].[Na+:14]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('11\tpi\t12\t2; 13\tpi\t8\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[CH:10]=[C:11](/C)\[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>C[CH:10]([CH2:20]c1ccccc1)[C:11](=[O:12])C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
π_C-C > π_C-C > σ^*_C-Br C/C=C(/C)\[O-].[cH:13]1[cH:12][cH:11][c:10](cc1)[CH2:20][Br:21].[Na+]>>[cH:12]=[cH:11].[cH+:13]=cc=[c:10]=[CH2:20].C/C=C(/C)\[O-].[Na+].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
1287

---

[H:20]/[C:7](=[C:8](\[C:10]([H:21])([H:22])[H:23])/[O-:9])/[C:6]([H:17])([H:18])[H:19].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:1](=[O:2])[Cl:5].[Na+:11]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '11\ts\tNone\t0')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])Cl.C/[CH:10]=[C:11](/C)\[O-:12].[Na+]>>CC[C:20]([CH:10](C)[C:11](=[O:12])C)([O-:21])Cl.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > p_Na CCC(=O)Cl.C/[CH:10]=[C:11](/C)\[O-:12].[Na+:20]>>CCC(=O)Cl.C[CH:10]([C:11](=[O:12])C)[Na:20] 10,11=10,20;12=11
1290

---

[H:10020]/[C:10007](=[C:10008](\[C:10010]([H:10021])([H:10022])[H:10023])/[O-:10009])/[C:10006]([H:10017])([H:10018])[H:10019].[H:20]/[C:7](=[C:8](\[C:10]([H:21])([H:22])[H:23])/[O-:9])/[C:6]([H:17])([H:18])[H:19].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:1](=[O:2])[Cl:5].[Na+:11]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10017\tsigma\t10006\t2; 10007\tpi\t10008\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])Cl.C/C=C(/C)\[O-].C/[CH:10]=[C:11](/C)\[O-:12].[Na+]>>CC[C:20]([CH:10](C)[C:11](=[O:12])C)([O-:21])Cl.C/C=C(/C)\[O-].[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=C [H:20][CH2:21]/[CH:22]=[C:23](/C)\[O-].CCC(=O)Cl.C/[CH:10]=[C:11](/C)\[O-:12].[Na+]>>[H:20][CH:10](C)[C:11](=[O:12])C.CCC(=O)Cl.C[C-:23]([CH:22]=[CH2:21])[O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
1291

---

[H:20][C:11]([H:21])([H:22])[C:9](=[O:10])[C@@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[C@@:1]([C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tpi\t9\t2; 6\tsigma\t7\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@H](C)C(=O)C)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@H](C)C(=O)C.[Cl-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][C@@:22](C)([C:21](=[O:20])C)[C@@](CC)([O-:10])Cl>>[H-:23].CC[C@@]1([C@@:22](=[C:21]([O:20][O:10]1)C)C)Cl 10=20;20,21=21,22;22,23=23
1293

---

[H:20][C:11]([H:21])([H:22])[C:9](=[O:10])[C@@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[C@@:1]([C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tpi\t9\t2; 11\tsigma\t20\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@H](C)C(=O)C)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@H](C)C(=O)C.[Cl-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])[C@@H](C)[C@@](CC)([O-:10])Cl>>[H-:23].CC[C@@]1([C@@H]([C:21](=[CH2:22])[O:20][O:10]1)C)Cl 10=20;20,21=21,22;22,23=23
1293

---

[H:20][C:11]([H:21])([H:22])[C:9](=[O:10])[C@@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[C@@:1]([C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@H](C)C(=O)C)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@H](C)C(=O)C.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH:10](C)[C@:20]([C@H](C)C(=O)C)([O-])[Cl:21]>>[H+:11].C[CH:10]=[C@@:20]([C@H](C)C(=O)C)[O-].[Cl-:21] 10,11=10,20;20,21=21
1293

---

[H:20][C:11]([H:21])([H:22])[C:9](=[O:10])[C@@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[C@@:1]([C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tpi\t9\t2; 6\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@H](C)C(=O)C)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@H](C)C(=O)C.[Cl-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-Cl [H:13][C@@:12](C)([C:11](=[O:10])C)[C@@:20](CC)([O-])[Cl:21]>>[H+:13].CC[C@@:20]1([C@@:12](=[C:11]([O:10]1)C)C)[O-].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
1293

---

[H:20][C:11]([H:21])([H:22])[C:9](=[O:10])[C@@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[C@@:1]([C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@H](C)C(=O)C)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@H](C)C(=O)C.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl CC[C@:20]([C@H:10](C)[C:11](=O)C)([O-])[Cl:21]>>CC[C@@:20](=[C@@H:10]C)[O-].C[C+:11]=O.[Cl-:21] 10,11=10,20;20,21=21
1293

---

[H:20][C:11]([H:21])([H:22])[C:9](=[O:10])[C@@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[C@@:1]([C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tpi\t9\t2; 11\tsigma\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@H](C)C(=O)C)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@H](C)C(=O)C.[Cl-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-Cl [H:13][CH2:12][C:11](=[O:10])[C@@H](C)[C@@:20](CC)([O-])[Cl:21]>>[H+:13].CC[C@@:20]1([C@@H]([C:11](=[CH2:12])[O:10]1)C)[O-].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
1293

---

[H:10020][C:10011]([H:10021])([H:10022])[C:10009](=[O:10010])[C@@:10006]([H:10007])([C:10008]([H:10017])([H:10018])[H:10019])[C@@:10001]([C:10005]([H:10015])([H:10016])[C:10004]([H:10012])([H:10013])[H:10014])([O-:10002])[Cl:10003].[H:20][C:11]([H:21])([H:22])[C:9](=[O:10])[C@@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[C@@:1]([C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-Cl CC[C@]([C@H](C)C(=O)C)([O-])Cl.CC[C@:20]([C@H](C)C(=O)C)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@H](C)C(=O)C.CC[C@]([C@H](C)C(=O)C)([O-])Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_O-C CC[C@:21]([C@H](C)C(=O)C)([O-:20])Cl.CC[C@]([C@H](C)C(=O)C)([O-:10])Cl>>CC[C@-:21]([C@H](C)C(=O)C)Cl.CC[C@]([C@H](C)C(=O)C)([O:10][O-:20])Cl 10=20;20,21=21
1294

---

[H:20][C:11]([H:21])([H:22])[C:9](=[O:10])[C@@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[C@:1]([C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_C-Cl CC[C@@:20]([C@H](C)C(=O)C)([O-:10])[Cl:21]>>CC[C@@:20](=[O:10])[C@H](C)C(=O)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20][C@@]([C@H](C)C(=O)C)([O-:10])Cl>>[CH3-:21].C[C@H](C(=O)C)[C@@]1([CH2:20][O:10]1)Cl 10=20;20,21=21
1296

---

[H:20][C:11]([H:21])([H:22])[C:9](=[O:10])[C@@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[C@:1]([C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_C-Cl CC[C@@:20]([C@H](C)C(=O)C)([O-:10])[Cl:21]>>CC[C@@:20](=[O:10])[C@H](C)C(=O)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@@:21]([C@H:20](C)C(=O)C)([O-:10])Cl>>CC[C@-:21]([O:10][C@@H:20](C)C(=O)C)Cl 10=20;20,21=21
1296

---

[H:20][C:11]([H:21])([H:22])[C:9](=[O:10])[C@@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[C@:1]([C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t11\t2')
n_O > σ^*_C-Cl CC[C@@:20]([C@H](C)C(=O)C)([O-:10])[Cl:21]>>CC[C@@:20](=[O:10])[C@H](C)C(=O)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@@]([C@H](C)[C:20](=O)[CH3:21])([O-:10])Cl>>[CH3-:21].CC[C@]1([C@@H]([C:20](=O)[O:10]1)C)Cl 10=20;20,21=21
1296

---

[H:20][C:11]([H:21])([H:22])[C:9](=[O:10])[C@@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[C@:1]([C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC[C@@:20]([C@H](C)C(=O)C)([O-:10])[Cl:21]>>CC[C@@:20](=[O:10])[C@H](C)C(=O)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-Cl CC[C@@:20]([C@H](C)C(=[O:10])C)([O-])[Cl:21]>>CC[C@:20]1([C@@H](C(=[O+:10]1)C)C)[O-].[Cl-:21] 10=20;20,21=21
1296

---

[H:20][C:11]([H:21])([H:22])[C:9](=[O:10])[C@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[C@@:1]([C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@@H](C)C(=O)C)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@@H](C)C(=O)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-Cl [H:20][C@:21](C)(C(=O)C)[C@@:22](CC)([O-:10])[Cl:23]>>[H:20][O:10][C@:22](=[C@@:21](C)C(=O)C)CC.[Cl-:23] 10=20;20,21=21,22;22,23=23
1299

---

[H:20][C:11]([H:21])([H:22])[C:9](=[O:10])[C@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[C@@:1]([C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t6\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@@H](C)C(=O)C)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@@H](C)C(=O)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@]([C@@H:21](C)[C:20](=O)C)([O-:10])Cl>>CC[C@]([C@H-:21]C)([O:10][C:20](=O)C)Cl 10=20;20,21=21
1299

---

[H:20][C:11]([H:21])([H:22])[C:9](=[O:10])[C@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[C@@:1]([C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC[C@:20]([C@@H](C)C(=O)C)([O-:10])[Cl:21]>>CC[C@:20](=[O:10])[C@@H](C)C(=O)C.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl CC[C@:20]([C@@H:11](C)[C:10](=O)C)([O-])[Cl:21]>>CC[C@:20]([C@H+:11]C)([C:10](=O)C)[O-].[Cl-:21] 10,11=10,20;20,21=21
1299

---

[H:20][C:11]([H:21])([H:22])[C:9](=[O:10])[C@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[C@:1]([C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t8\t2')
n_O > σ^*_C-Cl CC[C@@:20]([C@@H](C)C(=O)C)([O-:10])[Cl:21]>>CC[C@@:20](=[O:10])[C@@H](C)C(=O)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@H](C(=O)C)[C@](CC)([O-:10])Cl>>[H:20][O:10][C@@](CC)([C@@H]([CH2-:21])C(=O)C)Cl 10=20;20,21=21
1302

---

[H:13]/[C:1](=[C:2](\[C:7]([H:14])([H:15])[H:16])/[O-:3])/[C:6]([H:10])([H:11])[H:12].[H:19][C:4]1([C:8]([O:5]1)([H:17])[H:18])[H:20].[Na+:9]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('13\tsigma\t1\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-O C/[CH:10]=[C:11](/C)\[O-:12].[CH2:20]1C[O:21]1.[Na+]>>C[CH:10]([CH2:20]C[O-:21])[C:11](=[O:12])C.[Na+] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_C-O [H:10]/[C:11](=C(\C)/[O-])/C.[CH2:20]1C[O:21]1.[Na+]>>[H:10][CH2:20]C[O-:21].C/[C+:11]=C(/C)\[O-].[Na+] 10,11=10,20;20,21=21
1305

---

[H:13]/[C:1](=[C:2](\[C:7]([H:14])([H:15])[H:16])/[O-:3])/[C:6]([H:10])([H:11])[H:12].[H:19][C:4]1([C:8]([O:5]1)([H:17])[H:18])[H:20].[Na+:9]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('17\tsigma\t8\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-O C/[CH:10]=[C:11](/C)\[O-:12].[CH2:20]1C[O:21]1.[Na+]>>C[CH:10]([CH2:20]C[O-:21])[C:11](=[O:12])C.[Na+] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11]1[CH2:20][O:21]1.C/C=C(/C)\[O-].[Na+]>>[H:10][CH2:20][CH+:11][O-:21].C/C=C(/C)\[O-].[Na+] 10,11=10,20;20,21=21
1305

---

[H:17][C:9]([H:18])([H:19])[C:1](=[O:2])[C@:4]([H:6])([C:3]([H:10])([H:11])[H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t1\t2')
n_O > π^*_C=O C[C@H](CC[O-:10])[C:20](=[O:21])C>>C[C@@H]1CC[O:10][C:20]1(C)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H:20](CC[O-:10])[C:21](=O)C>>C[C-:21]=O.C[C@H:20]1CC[O:10]1 10=20;20,21=21
1308

---

[H:17][C:9]([H:18])([H:19])[C:1](=[O:2])[C@:4]([H:6])([C:3]([H:10])([H:11])[H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t8\t2; 7\tsigma\t13\t2')
n_O > π^*_C=O C[C@H](CC[O-:10])[C:20](=[O:21])C>>C[C@@H]1CC[O:10][C:20]1(C)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]([CH:21]([H:20])[O-:10])[C@@H](C)C(=O)C>>[H-:23].[H:20][O:10][CH:21]=[CH:22][C@@H](C)C(=O)C 10=20;20,21=21,22;22,23=23
1308

---

[H:17][C:9]([H:18])([H:19])[C:1](=[O:2])[C@:4]([H:6])([C:3]([H:10])([H:11])[H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t17\t2')
n_O > π^*_C=O C[C@H](CC[O-:10])[C:20](=[O:21])C>>C[C@@H]1CC[O:10][C:20]1(C)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=O)[C@H](C)CC[O-:10]>>[H-:21].C[C@@H]1CC[O:10][CH2:20]C1=O 10=20;20,21=21
1308

---

[H:17][C:9]([H:18])([H:19])[C:1](=[O:2])[C@:4]([H:6])([C:3]([H:10])([H:11])[H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C@H](CC[O-:10])[C:20](=[O:21])C>>C[C@@H]1CC[O:10][C:20]1(C)[O-:21] 10=20;20,21=21
σ_C-C > π^*_C=O [CH3:10][C@H:11](CC[O-])[C:20](=[O:21])C>>C[C:20]([CH3:10])([C@@H+:11]CC[O-])[O-:21] 10,11=10,20;20,21=21
1308

---

[H:10017][C:10009]([H:10018])([H:10019])[C:10001](=[O:10002])[C@:10004]([H:10006])([C:10003]([H:10010])([H:10011])[H:10012])[C:10007]([H:10013])([H:10014])[C:10008]([H:10015])([H:10016])[O-:10005].[H:17][C:9]([H:18])([H:19])[C:1](=[O:2])[C@:4]([H:6])([C:3]([H:10])([H:11])[H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10008\t2')
n_O > π^*_C=O C[C@H](CC[O-])C(=O)C.C[C@H](CC[O-:10])[C:20](=[O:21])C>>C[C@@H]1CC[O:10][C:20]1(C)[O-:21].C[C@H](CC[O-])C(=O)C 10=20;20,21=21
n_O > σ^*_O-C C[C@H](C[CH2:21][O-:20])C(=O)C.C[C@H](CC[O-:10])C(=O)C>>C[C@H](C[CH2-:21])C(=O)C.C[C@H](CC[O:10][O-:20])C(=O)C 10=20;20,21=21
1309

---

[H:13][C:7]1([C:8]([O:3][C@:1]([C@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t1\t2')
n_O > σ^*_C-O C[C@@H]1CC[O:21][C@:20]1(C)[O-:10]>>C[C@H](CC[O-:21])[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-C C[C@@H:20]1CCO[C@:21]1(C)[O-:10]>>C[C@H:20]1CCO[C@@-:21]([O:10]1)C 10=20;20,21=21
1311

---

[H:13][C:7]1([C:8]([O:3][C@:1]([C@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t9\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@H]1CC[O:21][C@:20]1(C)[O-:10]>>C[C@H](CC[O-:21])[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@:22]1([C@@H](CC[O:23]1)C)[O-:10]>>[H:20][O:10][C@@:22](=[CH2:21])[C@H](C)CC[O-:23] 10=20;20,21=21,22;22,23=23
1311

---

[H:13][C:7]1([C:8]([O:3][C@:1]([C@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t9\t2')
n_O > σ^*_C-O C[C@@H]1CC[O:21][C@:20]1(C)[O-:10]>>C[C@H](CC[O-:21])[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@]1([C@@H](CCO1)C)[O-:10]>>[H:20][O:10][C@@]1([C@@H](CCO1)C)[CH2-:21] 10=20;20,21=21
1311

---

[H:13][C:7]1([C:8]([O:3][C@:1]([C@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@H]1CC[O:21][C@:20]1(C)[O-:10]>>C[C@H](CC[O-:21])[C@:20](=[O:10])C 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][C@@H:11]1CC[O:21][C@:20]1(C)[O-]>>[CH3:10][C@:20](C)([C@H+:11]CC[O-:21])[O-] 10,11=10,20;20,21=21
1311

---

[H:17][C:9]([H:18])([H:19])[C:1](=[O:2])[C@:4]([H:6])([C:3]([H:10])([H:11])[H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t4\t2; 3\tsigma\t10\t2')
n_O > π^*_C=O C[C@H](CC[O-:10])[C:20](=[O:21])C>>C[C@@H]1CC[O:10][C:20]1(C)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][C@:21]([H:20])(CC[O-:10])C(=O)C>>[H-:23].[H:20][O:10]CC[C@@:21](=[CH2:22])C(=O)C 10=20;20,21=21,22;22,23=23
1314

---

[H:17][C:9]([H:18])([H:19])[C:1](=[O:2])[C@:4]([H:6])([C:3]([H:10])([H:11])[H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t9\t2')
n_O > π^*_C=O C[C@H](CC[O-:10])[C:20](=[O:21])C>>C[C@@H]1CC[O:10][C:20]1(C)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)[C@H](C)CC[O-:10]>>[H:20][O:10]CC[C@@H](C)C(=O)[CH2-:21] 10=20;20,21=21
1314

---

[H:17][C:9]([H:18])([H:19])[C:1](=[O:2])[C@:4]([H:6])([C:3]([H:10])([H:11])[H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t10\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C@H](CC[O-:10])[C:20](=[O:21])C>>C[C@@H]1CC[O:10][C:20]1(C)[O-:21] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10][C@H](CC[O-])[C:20](=[O:21])C>>[H+:11].C[C:20]1([CH2:10][C@@H]1CC[O-])[O-:21] 10,11=10,20;20,21=21
1314

---

[H:10017][C:10009]([H:10018])([H:10019])[C:10001](=[O:10002])[C@:10004]([H:10006])([C:10003]([H:10010])([H:10011])[H:10012])[C:10007]([H:10013])([H:10014])[C:10008]([H:10015])([H:10016])[O-:10005].[H:17][C:9]([H:18])([H:19])[C:1](=[O:2])[C@:4]([H:6])([C:3]([H:10])([H:11])[H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C@H](CC[O-])C(=O)C.C[C@H](CC[O-:10])[C:20](=[O:21])C>>C[C@@H]1CC[O:10][C:20]1(C)[O-:21].C[C@H](CC[O-])C(=O)C 10=20;20,21=21
π_O=C > π^*_C=O C[C@H](CC[O-])[C:11](=[O:10])C.C[C@H](CC[O-])[C:20](=[O:21])C>>C[C@H](CC[O-])[C+:11](C)[O:10][C:20](C)([C@H](C)CC[O-])[O-:21] 10,11=10,20;20,21=21
1316

---

[H:13][C:7]1([C:8]([O:3][C@:1]([C@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t5\t2')
n_O > σ^*_C-O C[C@@H]1CC[O:21][C@:20]1(C)[O-:10]>>C[C@H](CC[O-:21])[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-C C[C@@H:21]1[CH2:20]CO[C@]1(C)[O-:10]>>C[C@@H-:21][C@@]1(OC[CH2:20][O:10]1)C 10=20;20,21=21
1317

---

[H:13][C:7]1([C:8]([O:3][C@:1]([C@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t5\t2; 1\tsigma\t9\t2')
n_O > σ^*_C-O C[C@@H]1CC[O:21][C@:20]1(C)[O-:10]>>C[C@H](CC[O-:21])[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(CCO[C@:22]1([CH3:23])[O-:10])C>>[H:20][O:10][C@:22]1=[C@@:21](CCO1)C.[CH3-:23] 10=20;20,21=21,22;22,23=23
1317

---

[H:13][C:7]1([C:8]([O:3][C@:1]([C@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_C-O C[C@@H]1CC[O:21][C@:20]1(C)[O-:10]>>C[C@H](CC[O-:21])[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-C C[C@@H]1[CH2:20][CH2:21]O[C@]1(C)[O-:10]>>C[C@@H]1[CH2:20][O:10][C@@]1(C)O[CH2-:21] 10=20;20,21=21
1320

---

[H:13][C:7]1([C:8]([O:3][C@:1]([C@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_C-O C[C@@H]1CC[O:21][C@:20]1(C)[O-:10]>>C[C@H](CC[O-:21])[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-C C[C@@H:21]1CCO[C@:20]1(C)[O-:10]>>C[C@@H-:21]CCO[C@@:20](=[O:10])C 10=20;20,21=21
1320

---

[H:13][C:7]1([C:8]([O:3][C@:1]([C@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@H]1CC[O:21][C@:20]1(C)[O-:10]>>C[C@H](CC[O-:21])[C@:20](=[O:10])C 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][C@:11]1(CC[O:21][C@:20]1(C)[O-])C>>[H:10][C@:20](C)([C@+:11](C)CC[O-:21])[O-] 10,11=10,20;20,21=21
1320

---

[H:13][C:7]1([C:8]([O:3][C@:1]([C@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@H]1CC[O:21][C@:20]1(C)[O-:10]>>C[C@H](CC[O-:21])[C@:20](=[O:10])C 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@@H]1CC[O:21][C@:20]1(C)[O-]>>[H:10][C@:20](C)([C@H]([CH2+:11])CC[O-:21])[O-] 10,11=10,20;20,21=21
1320

---

[H:13][C:7]1([C:8]([O:3][C@@:1]([C@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t4\t2; 5\tsigma\t1\t2')
n_O > σ^*_C-O C[C@@H]1CC[O:21][C@@:20]1(C)[O-:10]>>C[C@H](CC[O-:21])[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22]1CCO[C@@:23]1(C)[O-:10]>>[H:20][O:10][C@-:23](C)OCC[C@@H:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
1323

---

[H:13][C:7]1([C:8]([O:3][C@@:1]([C@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t7\t2; 5\tsigma\t1\t2')
n_O > σ^*_C-O C[C@@H]1CC[O:21][C@@:20]1(C)[O-:10]>>C[C@H](CC[O-:21])[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CO[C@@:23]([C@@H:22]1C)(C)[O-:10]>>[H:20][O:10][C@-:23](C)OC[CH:21]=[C@H:22]C 10=20;20,21=21,22;22,23=23
1323

---

[H:13][C:7]1([C:8]([O:3][C@@:1]([C@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t13\t2')
n_O > σ^*_C-O C[C@@H]1CC[O:21][C@@:20]1(C)[O-:10]>>C[C@H](CC[O-:21])[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CO[C@@]([C@@H]1C)(C)[O-:10]>>[H-:21].C[C@@H]1[CH:20]2CO[C@]1([O:10]2)C 10=20;20,21=21
1326

---

[H:13][C:7]1([C:8]([O:3][C@@:1]([C@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t8\t2')
n_O > σ^*_C-O C[C@@H]1CC[O:21][C@@:20]1(C)[O-:10]>>C[C@H](CC[O-:21])[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_O-C C[C@@H]1C[CH2:21][O:20][C@@]1(C)[O-:10]>>C[C@H](C[CH2-:21])[C@]1([O:20][O:10]1)C 10=20;20,21=21
1326

---

[H:13][C:7]1([C:8]([O:3][C@@:1]([C@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t15\t2')
n_O > σ^*_C-O C[C@@H]1CC[O:21][C@@:20]1(C)[O-:10]>>C[C@H](CC[O-:21])[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1C[C@H]([C@](O1)(C)[O-:10])C>>[H-:21].C[C@@H]1C[CH:20]2O[C@]1([O:10]2)C 10=20;20,21=21
1329

---

[H:13][C:7]1([C:8]([O:3][C@@:1]([C@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@H]1CC[O:21][C@@:20]1(C)[O-:10]>>C[C@H](CC[O-:21])[C@@:20](=[O:10])C 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][C@:10]1(CC[O:21][C@@:20]1(C)[O-])C>>[H+:11].C[C@@:10](=[C@@:20](C)[O-])CC[O-:21] 10,11=10,20;20,21=21
1329

---

[H:13][C:7]1([C:8]([O:3][C@@:1]([C@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t17\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@H]1CC[O:21][C@@:20]1(C)[O-:10]>>C[C@H](CC[O-:21])[C@@:20](=[O:10])C 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10][C@@:20]1([C@@H](CC[O:21]1)C)[O-]>>[H+:11].C[C@H](CC[O-:21])[C@@:20](=[CH2:10])[O-] 10,11=10,20;20,21=21
1329

---

[H:10013][C:10007]1([C:10008]([O:10003][C@@:10001]([C@:10005]1([H:10006])[C:10004]([H:10010])([H:10011])[H:10012])([C:10009]([H:10017])([H:10018])[H:10019])[O-:10002])([H:10015])[H:10016])[H:10014].[H:13][C:7]1([C:8]([O:3][C@@:1]([C@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@H]1CCO[C@@]1(C)[O-].C[C@@H]1CC[O:21][C@@:20]1(C)[O-:10]>>C[C@@H]1CCO[C@@]1(C)[O-].C[C@H](CC[O-:21])[C@@:20](=[O:10])C 10=20;20,21=21
σ_C-O > σ^*_C-O C[C@@H]1CC[O:11][C@@:10]1(C)[O-].C[C@@H]1CC[O:21][C@@:20]1(C)[O-]>>C[C@H](CC[O-:21])[C@:20](C)([C@@:10](C)([C@H](C)CC[O+:11])[O-])[O-] 10,11=10,20;20,21=21
1331

---

[H:17][C:9]([H:18])([H:19])[C:1](=[O:2])[C@@:4]([H:6])([C:3]([H:10])([H:11])[H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t1\t2')
n_O > π^*_C=O C[C@@H](CC[O-:10])[C:20](=[O:21])C>>C[C@H]1CC[O:10][C:20]1(C)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@H:20](CC[O-:10])[C:21](=O)C>>C[C-:21]=O.C[C@@H:20]1CC[O:10]1 10=20;20,21=21
1332

---

[H:17][C:9]([H:18])([H:19])[C:1](=[O:2])[C@@:4]([H:6])([C:3]([H:10])([H:11])[H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t7\t2; 4\tsigma\t1\t2')
n_O > π^*_C=O C[C@@H](CC[O-:10])[C:20](=[O:21])C>>C[C@H]1CC[O:10][C:20]1(C)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](C[O-:10])[C@H:22](C)[C:23](=O)C>>[H:20][O:10]C[CH:21]=[C@H:22]C.C[C-:23]=O 10=20;20,21=21,22;22,23=23
1332

---

[H:17][C:9]([H:18])([H:19])[C:1](=[O:2])[C@@:4]([H:6])([C:3]([H:10])([H:11])[H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t8\t2')
n_O > π^*_C=O C[C@@H](CC[O-:10])[C:20](=[O:21])C>>C[C@H]1CC[O:10][C:20]1(C)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C[C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][CH-:21]C[C@H](C)C(=O)C 10=20;20,21=21
1332

---

[H:10017][C:10009]([H:10018])([H:10019])[C:10001](=[O:10002])[C@@:10004]([H:10006])([C:10003]([H:10010])([H:10011])[H:10012])[C:10007]([H:10013])([H:10014])[C:10008]([H:10015])([H:10016])[O-:10005].[H:17][C:9]([H:18])([H:19])[C:1](=[O:2])[C@@:4]([H:6])([C:3]([H:10])([H:11])[H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C@@H](CC[O-])C(=O)C.C[C@@H](CC[O-:10])[C:20](=[O:21])C>>C[C@H]1CC[O:10][C:20]1(C)[O-:21].C[C@@H](CC[O-])C(=O)C 10=20;20,21=21
π_O=C > π^*_C=O C[C@@H](CC[O-])[C:11](=[O:10])C.C[C@@H](CC[O-])[C:20](=[O:21])C>>C[C@@H](CC[O-])[C+:11](C)[O:10][C:20](C)([C@@H](C)CC[O-])[O-:21] 10,11=10,20;20,21=21
1334

---

[H:13][C:7]1([C:8]([O:3][C@:1]([C@@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_C-O C[C@H]1CC[O:21][C@:20]1(C)[O-:10]>>C[C@@H](CC[O-:21])[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C@H:20]1CCO[C@]1(C)[O-:10]>>[CH3-:21].C[C@]12[C@H:20]([O:10]1)CCO2 10=20;20,21=21
1335

---

[H:13][C:7]1([C:8]([O:3][C@:1]([C@@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]1CC[O:21][C@:20]1(C)[O-:10]>>C[C@@H](CC[O-:21])[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-O C[C@H]1C[CH2:20][O:21][C@]1(C)[O-:10]>>C[C@H]1C[CH2:20][O:10][C@@]1(C)[O-:21] 10=20;20,21=21
1335

---

[H:13][C:7]1([C:8]([O:3][C@:1]([C@@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_C-O C[C@H]1CC[O:21][C@:20]1(C)[O-:10]>>C[C@@H](CC[O-:21])[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-C C[C@H:21]1CCO[C@:20]1(C)[O-:10]>>C[C@H-:21]CCO[C@@:20](=[O:10])C 10=20;20,21=21
1335

---

[H:13][C:7]1([C:8]([O:3][C@:1]([C@@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t1\t2')
n_O > σ^*_C-O C[C@H]1CC[O:21][C@:20]1(C)[O-:10]>>C[C@@H](CC[O-:21])[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-C C[C@H]1CCO[C@:21]1([CH3:20])[O-:10]>>C[C@H]1CCO[C@-:21]1[O:10][CH3:20] 10=20;20,21=21
1335

---

[H:10013][C:10007]1([C:10008]([O:10003][C@:10001]([C@@:10005]1([H:10006])[C:10004]([H:10010])([H:10011])[H:10012])([C:10009]([H:10017])([H:10018])[H:10019])[O-:10002])([H:10015])[H:10016])[H:10014].[H:13][C:7]1([C:8]([O:3][C@:1]([C@@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]1CCO[C@]1(C)[O-].C[C@H]1CC[O:21][C@:20]1(C)[O-:10]>>C[C@H]1CCO[C@]1(C)[O-].C[C@@H](CC[O-:21])[C@:20](=[O:10])C 10=20;20,21=21
σ_C-O > σ^*_C-O C[C@H]1CC[O:11][C@:10]1(C)[O-].C[C@H]1CC[O:21][C@:20]1(C)[O-]>>C[C@@H](CC[O-:21])[C@@:20](C)([C@:10](C)([C@@H](C)CC[O+:11])[O-])[O-] 10,11=10,20;20,21=21
1337

---

[H:17][C:9]([H:18])([H:19])[C:1](=[O:2])[C@@:4]([H:6])([C:3]([H:10])([H:11])[H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t7\t2; 4\tsigma\t3\t2')
n_O > π^*_C=O C[C@@H](CC[O-:10])[C:20](=[O:21])C>>C[C@H]1CC[O:10][C:20]1(C)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](C[O-:10])[C@H:22]([CH3:23])C(=O)C>>[H:20][O:10]C[CH:21]=[C@@H:22]C(=O)C.[CH3-:23] 10=20;20,21=21,22;22,23=23
1338

---

[H:17][C:9]([H:18])([H:19])[C:1](=[O:2])[C@@:4]([H:6])([C:3]([H:10])([H:11])[H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C@@H](CC[O-:10])[C:20](=[O:21])C>>C[C@H]1CC[O:10][C:20]1(C)[O-:21] 10=20;20,21=21
σ_C-O > π^*_C=O C[C@@H](C[CH2:10][O-:11])[C:20](=[O:21])C>>C[C@H]1C[CH2:10][C:20]1(C)[O-:21].[O:11] 10,11=10,20;20,21=21
1338

---

[H:10017][C:10009]([H:10018])([H:10019])[C:10001](=[O:10002])[C@@:10004]([H:10006])([C:10003]([H:10010])([H:10011])[H:10012])[C:10007]([H:10013])([H:10014])[C:10008]([H:10015])([H:10016])[O-:10005].[H:17][C:9]([H:18])([H:19])[C:1](=[O:2])[C@@:4]([H:6])([C:3]([H:10])([H:11])[H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tpi\t10002\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C@@H](CC[O-])C(=O)C.C[C@@H](CC[O-:10])[C:20](=[O:21])C>>C[C@H]1CC[O:10][C:20]1(C)[O-:21].C[C@@H](CC[O-])C(=O)C 10=20;20,21=21
π_C=O > π^*_C=O C[C@@H](CC[O-])[C:10](=[O:11])C.C[C@@H](CC[O-])[C:20](=[O:21])C>>C[C@@H](CC[O-])[C:20](C)([C:10](C)([C@@H](C)CC[O-])[O+:11])[O-:21] 10,11=10,20;20,21=21
1340

---

[H:13][C:7]1([C:8]([O:3][C@:1]([C@@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t7\t2; 5\tsigma\t6\t2')
n_O > σ^*_C-O C[C@H]1CC[O:21][C@:20]1(C)[O-:10]>>C[C@@H](CC[O-:21])[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CO[C@]([C@@:22]1([H:23])C)(C)[O-:10]>>[H-:23].[H:20][O:10][C@@]1([C@:22](=[CH:21]CO1)C)C 10=20;20,21=21,22;22,23=23
1344

---

[H:13][C:7]1([C:8]([O:3][C@:1]([C@@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t7\t2; 8\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]1CC[O:21][C@:20]1(C)[O-:10]>>C[C@@H](CC[O-:21])[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]1[CH2:22][O:23][C@]([C@H]1C)(C)[O-:10]>>[H:20][O:10][C@](C)([C@@H](C)[CH:21]=[CH2:22])[O-:23] 10=20;20,21=21,22;22,23=23
1344

---

[H:13][C:7]1([C:8]([O:3][C@:1]([C@@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t8\t2')
n_O > σ^*_C-O C[C@H]1CC[O:21][C@:20]1(C)[O-:10]>>C[C@@H](CC[O-:21])[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1C[C@@H]([C@@](O1)(C)[O-:10])C>>[H:20][O:10][C@@]1([C@H](C[CH-:21]O1)C)C 10=20;20,21=21
1344

---

[H:13][C:7]1([C:8]([O:3][C@:1]([C@@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]1CC[O:21][C@:20]1(C)[O-:10]>>C[C@@H](CC[O-:21])[C@:20](=[O:10])C 10=20;20,21=21
σ_C-C > σ^*_C-O C[C@H:10]1[CH2:11]C[O:21][C@:20]1(C)[O-]>>C[C@H:10]=[C@:20](C)[O-].[CH2+:11]C[O-:21] 10,11=10,20;20,21=21
1344

---

[H:13][C:7]1([C:8]([O:3][C@:1]([C@@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]1CC[O:21][C@:20]1(C)[O-:10]>>C[C@@H](CC[O-:21])[C@:20](=[O:10])C 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@H]1CC[O:21][C@:20]1(C)[O-]>>[H:10][C@:20](C)([C@@H]([CH2+:11])CC[O-:21])[O-] 10,11=10,20;20,21=21
1344

---

[H:13][C:7]1([C:8]([O:3][C@@:1]([C@@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t13\t2')
n_O > σ^*_C-O C[C@H]1CC[O:21][C@@:20]1(C)[O-:10]>>C[C@@H](CC[O-:21])[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CO[C@@]([C@H]1C)(C)[O-:10]>>[H-:21].C[C@H]1[CH:20]2CO[C@]1([O:10]2)C 10=20;20,21=21
1347

---

[H:13][C:7]1([C:8]([O:3][C@@:1]([C@@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t9\t2; 1\tsigma\t5\t2')
n_O > σ^*_C-O C[C@H]1CC[O:21][C@@:20]1(C)[O-:10]>>C[C@@H](CC[O-:21])[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]1([C@H:23](CCO1)C)[O-:10]>>[H:20][O:10][C@:22](=[CH2:21])OCC[C@@H-:23]C 10=20;20,21=21,22;22,23=23
1347

---

[H:13][C:7]1([C:8]([O:3][C@@:1]([C@@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t8\t2')
n_O > σ^*_C-O C[C@H]1CC[O:21][C@@:20]1(C)[O-:10]>>C[C@@H](CC[O-:21])[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1C[C@@H]([C@](O1)(C)[O-:10])C>>[H:20][O:10][C@]1([C@H](C[CH-:21]O1)C)C 10=20;20,21=21
1347

---

[H:13][C:7]1([C:8]([O:3][C@@:1]([C@@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]1CC[O:21][C@@:20]1(C)[O-:10]>>C[C@@H](CC[O-:21])[C@@:20](=[O:10])C 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@H]1CC[O:21][C@@:20]1(C)[O-]>>[H:10][C@@:20](C)([C@@H]([CH2+:11])CC[O-:21])[O-] 10,11=10,20;20,21=21
1347

---

[H:13][C:7]1([C:8]([O:3][C@@:1]([C@@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t5\t2')
n_O > σ^*_C-O C[C@H]1CC[O:21][C@@:20]1(C)[O-:10]>>C[C@@H](CC[O-:21])[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-C C[C@H:21]1[CH2:20]CO[C@@]1(C)[O-:10]>>C[C@H-:21][C@]1(OC[CH2:20][O:10]1)C 10=20;20,21=21
1353

---

[H:13][C:7]1([C:8]([O:3][C@@:1]([C@@:5]1([H:6])[C:4]([H:10])([H:11])[H:12])([C:9]([H:17])([H:18])[H:19])[O-:2])([H:15])[H:16])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t5\t2; 7\tsigma\t8\t2')
n_O > σ^*_C-O C[C@H]1CC[O:21][C@@:20]1(C)[O-:10]>>C[C@@H](CC[O-:21])[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1([CH2:22][CH2:23]O[C@@]1(C)[O-:10])C>>[H:20][O:10][C@@](C)([C@:21](=[CH2:22])C)O[CH2-:23] 10=20;20,21=21,22;22,23=23
1353

---

[H:16][C:1](=[C:2]([N:7]([C:6]([H:10])([H:11])[H:12])[C:8]([H:13])([H:14])[H:15])[O-:3])[H:17].[H:18][C:4]([H:19])([H:20])[Br:5].[Na+:9]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > π_C=C > σ^*_C-Br CN(C)[C:11](=[CH2:10])[O-:12].[CH3:20][Br:21].[Na+]>>[CH3:20][CH2:10][C:11](=[O:12])N(C)C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_N-C [CH3:21][N:20](C)[C:11](=[CH2:10])[O-:12].CBr.[Na+]>>[CH3-:21].C[N:20]1[CH2:10][C:11]1=[O:12].CBr.[Na+] 10,11=10,20;12=11;20,21=21
1356

---

[H:16][C:1](=[C:2]([N:7]([C:6]([H:10])([H:11])[H:12])[C:8]([H:13])([H:14])[H:15])[O-:3])[H:17].[H:18][C:4]([H:19])([H:20])[Br:5].[Na+:9]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > π_C=C > σ^*_C-Br CN(C)[C:11](=[CH2:10])[O-:12].[CH3:20][Br:21].[Na+]>>[CH3:20][CH2:10][C:11](=[O:12])N(C)C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_Br-C CN(C)[C:11](=[CH2:10])[O-:12].[CH3:21][Br:20].[Na+]>>[CH3-:21].CN(C)[C:11](=[O:12])[CH2:10][Br:20].[Na+] 10,11=10,20;12=11;20,21=21
1356

---

[H:16][C:1](=[C:2]([N:7]([C:6]([H:10])([H:11])[H:12])[C:8]([H:13])([H:14])[H:15])[O-:3])[H:17].[H:18][C:4]([H:19])([H:20])[Br:5].[Na+:9]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t7\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br CN(C)[C:11](=[CH2:10])[O-:12].[CH3:20][Br:21].[Na+]>>[CH3:20][CH2:10][C:11](=[O:12])N(C)C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-N > σ^*_C-Br [CH3:10][N:11](C)C(=C)[O-].[CH3:20][Br:21].[Na+]>>[CH3:10][CH3:20].C[N+:11]C(=C)[O-].[Na+].[Br-:21] 10,11=10,20;20,21=21
1356

---

[H:16][C:1](=[C:2]([N:7]([C:6]([H:10])([H:11])[H:12])[C:8]([H:13])([H:14])[H:15])[O-:3])[H:17].[H:18][C:4]([H:19])([H:20])[Br:5].[Na+:9]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t3\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br CN(C)[C:11](=[CH2:10])[O-:12].[CH3:20][Br:21].[Na+]>>[CH3:20][CH2:10][C:11](=[O:12])N(C)C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-O > σ^*_C-Br CN(C)[C:10](=C)[O-:11].[CH3:20][Br:21].[Na+]>>[CH3:20][C:10](=C)N(C)C.[O:11].[Na+].[Br-:21] 10,11=10,20;20,21=21
1356

---

[H:16][C:1](=[C:2]([N:7]([C:6]([H:10])([H:11])[H:12])[C:8]([H:13])([H:14])[H:15])[O-:3])[H:17].[H:18][C:4]([H:19])([H:20])[Br:5].[Na+:9]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t2\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br CN(C)[C:11](=[CH2:10])[O-:12].[CH3:20][Br:21].[Na+]>>[CH3:20][CH2:10][C:11](=[O:12])N(C)C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_O-C > σ^*_C-Br CN(C)[C:11](=C)[O-:10].[CH3:20][Br:21].[Na+]>>CN(C)[C+:11]=C.[CH3:20][O-:10].[Na+].[Br-:21] 10,11=10,20;20,21=21
1356

---

[H:22][C:1](=[C:2]([N:8]([C:7]([H:16])([H:17])[H:18])[C:9]([H:19])([H:20])[H:21])[O-:3])[H:23].[H:11][C:6]([H:12])([H:13])[C:4]([H:14])([H:15])[Br:5].[Na+:10]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > π_C=C > σ^*_C-Br C[CH2:20][Br:21].CN(C)[C:11](=[CH2:10])[O-:12].[Na+]>>C[CH2:20][CH2:10][C:11](=[O:12])N(C)C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_N-C CCBr.[CH3:21][N:20](C)[C:11](=[CH2:10])[O-:12].[Na+]>>[CH3-:21].CCBr.C[N:20]1[CH2:10][C:11]1=[O:12].[Na+] 10,11=10,20;12=11;20,21=21
1359

---

[H:22][C:1](=[C:2]([N:8]([C:7]([H:16])([H:17])[H:18])[C:9]([H:19])([H:20])[H:21])[O-:3])[H:23].[H:11][C:6]([H:12])([H:13])[C:4]([H:14])([H:15])[Br:5].[Na+:10]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsigma\t2\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C[CH2:20][Br:21].CN(C)[C:11](=[CH2:10])[O-:12].[Na+]>>C[CH2:20][CH2:10][C:11](=[O:12])N(C)C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_N-C > σ^*_C-Br C[CH2:20][Br:21].C[N:10](C)[C:11](=C)[O-].[Na+]>>C[CH2:20][N:10](C)C.C=[C+:11][O-].[Na+].[Br-:21] 10,11=10,20;20,21=21
1359

---

[H:22][C:1](=[C:2]([N:8]([C:7]([H:16])([H:17])[H:18])[C:9]([H:19])([H:20])[H:21])[O-:3])[H:23].[H:11][C:6]([H:12])([H:13])[C:4]([H:14])([H:15])[Br:5].[Na+:10]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tpi\t1\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C[CH2:20][Br:21].CN(C)[C:11](=[CH2:10])[O-:12].[Na+]>>C[CH2:20][CH2:10][C:11](=[O:12])N(C)C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
π_C=C > σ^*_C-Br C[CH2:20][Br:21].CN(C)[C:10](=[CH2:11])[O-].[Na+]>>C[CH2:20][C:10]([CH2+:11])(N(C)C)[O-].[Na+].[Br-:21] 10,11=10,20;20,21=21
1359

---

[H:22][C:1](=[C:2]([N:8]([C:7]([H:16])([H:17])[H:18])[C:9]([H:19])([H:20])[H:21])[O-:3])[H:23].[H:11][C:6]([H:12])([H:13])[C:4]([H:14])([H:15])[Br:5].[Na+:10]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t3\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C[CH2:20][Br:21].CN(C)[C:11](=[CH2:10])[O-:12].[Na+]>>C[CH2:20][CH2:10][C:11](=[O:12])N(C)C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-O > σ^*_C-Br C[CH2:20][Br:21].CN(C)[C:10](=C)[O-:11].[Na+]>>C[CH2:20][C:10](=C)N(C)C.[O:11].[Na+].[Br-:21] 10,11=10,20;20,21=21
1359

---

[H:22][C:1](=[C:2]([N:8]([C:7]([H:16])([H:17])[H:18])[C:9]([H:19])([H:20])[H:21])[O-:3])[H:23].[H:11][C:6]([H:12])([H:13])[C:4]([H:14])([H:15])[Br:5].[Na+:10]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t2\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C[CH2:20][Br:21].CN(C)[C:11](=[CH2:10])[O-:12].[Na+]>>C[CH2:20][CH2:10][C:11](=[O:12])N(C)C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_O-C > σ^*_C-Br C[CH2:20][Br:21].CN(C)[C:11](=C)[O-:10].[Na+]>>C[CH2:20][O-:10].CN(C)[C+:11]=C.[Na+].[Br-:21] 10,11=10,20;20,21=21
1359

---

[H:24][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:25])[H:26])[C:4]([H:29])([H:30])[Br:5])[H:27])[H:28].[H:22][C:1](=[C:2]([N:7]([C:6]([H:16])([H:17])[H:18])[C:8]([H:19])([H:20])[H:21])[O-:3])[H:23].[Na+:15]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '26\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > π_C=C > σ^*_C-Br CN(C)[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>CN(C)[C:11](=[O:12])[CH2:10][CH2:20]c1ccccc1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1CBr.CN(C)[C:11](=[CH2:10])[O-:12].[Na+]>>[H:20][CH2:10][C:11](=[O:12])N(C)C.[cH-:23]1[cH]cc([c:21][cH:22]1)CBr.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
1362

---

[H:24][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:25])[H:26])[C:4]([H:29])([H:30])[Br:5])[H:27])[H:28].[H:22][C:1](=[C:2]([N:7]([C:6]([H:16])([H:17])[H:18])[C:8]([H:19])([H:20])[H:21])[O-:3])[H:23].[Na+:15]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '11\tpi\t10\t2')
n_O > π_C=C > σ^*_C-Br CN(C)[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>CN(C)[C:11](=[O:12])[CH2:10][CH2:20]c1ccccc1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C CN(C)[C:11](=[CH2:10])[O-:12].c1ccc([cH:20][cH:21]1)CBr.[Na+]>>[cH-:21]=cc=cc(=[cH:20][CH2:10][C:11](=[O:12])N(C)C)CBr.[Na+] 10,11=10,20;12=11;20,21=21
1362

---

[H:24][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:25])[H:26])[C:4]([H:29])([H:30])[Br:5])[H:27])[H:28].[H:22][C:1](=[C:2]([N:7]([C:6]([H:16])([H:17])[H:18])[C:8]([H:19])([H:20])[H:21])[O-:3])[H:23].[Na+:15]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '29\tsigma\t4\t2; 12\tsigma\t11\t2')
n_O > π_C=C > σ^*_C-Br CN(C)[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>CN(C)[C:11](=[O:12])[CH2:10][CH2:20]c1ccccc1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C:C [H:20][CH:21]([c:22]1cccc[cH:23]1)Br.CN(C)[C:11](=[CH2:10])[O-:12].[Na+]>>[H:20][CH2:10][C:11](=[O:12])N(C)C.[cH-:23]1cccc[c:22]1=[CH:21]Br.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
1362

---

[H:24][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:25])[H:26])[C:4]([H:29])([H:30])[Br:5])[H:27])[H:28].[H:22][C:1](=[C:2]([N:7]([C:6]([H:16])([H:17])[H:18])[C:8]([H:19])([H:20])[H:21])[O-:3])[H:23].[Na+:15]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t12\t2')
n_O > π_C=C > σ^*_C-Br CN(C)[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>CN(C)[C:11](=[O:12])[CH2:10][CH2:20]c1ccccc1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CN(C)[C:11](=[CH2:10])[O-:12].c1cc[c:21](cc1)[CH2:20]Br.[Na+]>>CN(C)[C:11](=[O:12])[CH2:10][CH2:20]Br.c1cc[c-:21]cc1.[Na+] 10,11=10,20;12=11;20,21=21
1362

---

[H:24][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:25])[H:26])[C:4]([H:29])([H:30])[Br:5])[H:27])[H:28].[H:22][C:1](=[C:2]([N:7]([C:6]([H:16])([H:17])[H:18])[C:8]([H:19])([H:20])[H:21])[O-:3])[H:23].[Na+:15]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '13\tpi\t12\t2; 4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br CN(C)[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>CN(C)[C:11](=[O:12])[CH2:10][CH2:20]c1ccccc1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C > σ^*_C-Br CN(C)[C:11](=[CH2:10])[O-:12].c1c[cH:20][c:21](cc1)[CH2:22][Br:23].[Na+]>>CN(C)[C:11](=[O:12])[CH2:10][cH:20]=cc=cc=[c:21]=[CH2:22].[Na+].[Br-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
1362

---

[H:24][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:25])[H:26])[C:4]([H:29])([H:30])[Br:5])[H:27])[H:28].[H:22][C:1](=[C:2]([N:7]([C:6]([H:16])([H:17])[H:18])[C:8]([H:19])([H:20])[H:21])[O-:3])[H:23].[Na+:15]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '24\tsigma\t9\t2')
n_O > π_C=C > σ^*_C-Br CN(C)[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>CN(C)[C:11](=[O:12])[CH2:10][CH2:20]c1ccccc1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][c:21]1ccc(cc1)CBr.CN(C)[C:11](=[CH2:10])[O-:12].[Na+]>>[H:20][CH2:10][C:11](=[O:12])N(C)C.c1cc(cc[c-:21]1)CBr.[Na+] 10,11=10,20;12=11;20,21=21
1362

---

[H:24][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:25])[H:26])[C:4]([H:29])([H:30])[Br:5])[H:27])[H:28].[H:22][C:1](=[C:2]([N:7]([C:6]([H:16])([H:17])[H:18])[C:8]([H:19])([H:20])[H:21])[O-:3])[H:23].[Na+:15]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsigma\t9\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br CN(C)[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>CN(C)[C:11](=[O:12])[CH2:10][CH2:20]c1ccccc1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C:C > σ^*_C-Br CN(C)C(=C)[O-].[cH:11]1ccc(c[cH:10]1)[CH2:20][Br:21].[Na+]>>CN(C)C(=C)[O-].c1cc2c[cH:10]([cH+:11]1)[CH2:20]2.[Na+].[Br-:21] 10,11=10,20;20,21=21
1362

---

[H:24][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:25])[H:26])[C:4]([H:29])([H:30])[Br:5])[H:27])[H:28].[H:22][C:1](=[C:2]([N:7]([C:6]([H:16])([H:17])[H:18])[C:8]([H:19])([H:20])[H:21])[O-:3])[H:23].[Na+:15]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('9\tpi\t14\t2; 13\tpi\t12\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br CN(C)[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>CN(C)[C:11](=[O:12])[CH2:10][CH2:20]c1ccccc1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
π_C-C > π_C-C > σ^*_C-Br CN(C)C(=C)[O-].[cH:10]1[cH:11][cH:12][c:13](cc1)[CH2:20][Br:21].[Na+]>>[cH:11]=[cH:12].CN(C)C(=C)[O-].c1c[c+:13][CH2:20][cH:10]1.[Na+].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
1362

---

[H:24][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:25])[H:26])[C:4]([H:29])([H:30])[Br:5])[H:27])[H:28].[H:22][C:1](=[C:2]([N:7]([C:6]([H:16])([H:17])[H:18])[C:8]([H:19])([H:20])[H:21])[O-:3])[H:23].[Na+:15]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('14\tsigma\t13\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br CN(C)[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH2:20][Br:21].[Na+]>>CN(C)[C:11](=[O:12])[CH2:10][CH2:20]c1ccccc1.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C:C > σ^*_C-Br CN(C)C(=C)[O-].c1[cH:10][cH:11]c(cc1)[CH2:20][Br:21].[Na+]>>CN(C)C(=C)[O-].c1c[cH:10]2[cH+:11]c(c1)[CH2:20]2.[Na+].[Br-:21] 10,11=10,20;20,21=21
1362

---

[H:21][C:7](=[C:8]([N:6]([C:5]([H:15])([H:16])[H:17])[C:10]([H:18])([H:19])[H:20])[O-:9])[H:22].[H:12][C:3]([H:13])([H:14])[C:1](=[O:2])[Cl:4].[Na+:11]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cl.CN(C)[C:11](=[CH2:10])[O-:12].[Na+]>>C[C:20]([CH2:10][C:11](=[O:12])N(C)C)([O-:21])Cl.[Na+] 10,11=10,20;12=11;20,21=21
σ_C-N > π^*_C=O C[C:20](=[O:21])Cl.[CH3:10][N:11](C)C(=C)[O-].[Na+]>>[CH3:10][C:20](C)([O-:21])Cl.C[N+:11]C(=C)[O-].[Na+] 10,11=10,20;20,21=21
1365

---

[H:21][C:7](=[C:8]([N:6]([C:5]([H:15])([H:16])[H:17])[C:10]([H:18])([H:19])[H:20])[O-:9])[H:22].[H:12][C:3]([H:13])([H:14])[C:1](=[O:2])[Cl:4].[Na+:11]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('15\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cl.CN(C)[C:11](=[CH2:10])[O-:12].[Na+]>>C[C:20]([CH2:10][C:11](=[O:12])N(C)C)([O-:21])Cl.[Na+] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11]N(C)C(=C)[O-].C[C:20](=[O:21])Cl.[Na+]>>[H:10][C:20](C)([O-:21])Cl.CN([CH2+:11])C(=C)[O-].[Na+] 10,11=10,20;20,21=21
1365

---

[H:11][C:4]([H:12])([H:13])[C@@:1]([C:5]([H:14])([H:15])[C:6](=[O:7])[N:8]([C:9]([H:16])([H:17])[H:18])[C:10]([H:19])([H:20])[H:21])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@@:20](CC(=O)N(C)C)([O-:10])[Cl:21]>>C[C@@:20](=[O:10])CC(=O)N(C)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-Cl C[C@@:20](CC(=[O:10])N(C)C)([O-])[Cl:21]>>C[C@:20]1(CC(=[O+:10]1)N(C)C)[O-].[Cl-:21] 10=20;20,21=21
1371

---

[H:17][C:1](=[C:2]([N:7]([C:6]([H:11])([H:12])[H:13])[C:8]([H:14])([H:15])[H:16])[O-:3])[H:18].[H:21][C:4]1([C:9]([O:5]1)([H:19])[H:20])[H:22].[Na+:10]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t2\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-O CN(C)[C:11](=[CH2:10])[O-:12].[CH2:20]1C[O:21]1.[Na+]>>CN(C)[C:11](=[O:12])[CH2:10][CH2:20]C[O-:21].[Na+] 10,11=10,20;12=11;20,21=21
σ_N-C > σ^*_C-O C[N:10](C)[C:11](=C)[O-].[CH2:20]1C[O:21]1.[Na+]>>C[N:10](C)[CH2:20]C[O-:21].C=[C+:11][O-].[Na+] 10,11=10,20;20,21=21
1374

---

[H:17][C:1](=[C:2]([N:7]([C:6]([H:11])([H:12])[H:13])[C:8]([H:14])([H:15])[H:16])[O-:3])[H:18].[H:10021][C:10004]1([C:10009]([O:10005]1)([H:10019])[H:10020])[H:10022].[H:21][C:4]1([C:9]([O:5]1)([H:19])[H:20])[H:22].[Na+:10]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-O CN(C)[C:11](=[CH2:10])[O-:12].C1CO1.[CH2:20]1C[O:21]1.[Na+]>>CN(C)[C:11](=[O:12])[CH2:10][CH2:20]C[O-:21].C1CO1.[Na+] 10,11=10,20;12=11;20,21=21
n_O > σ^*_C-O CN(C)C(=C)[O-].C1C[O:10]1.[CH2:20]1C[O:21]1.[Na+]>>CN(C)C(=C)[O-].C1C[O+:10]1[CH2:20]C[O-:21].[Na+] 10=20;20,21=21
1376

---

[H:14][C:3]([H:15])([H:16])[N:4]([C:7](=[O:8])[C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[O-:2])[C:6]([H:17])([H:18])[H:19].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tpi\t8\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CN(C)C(=O)CCC[O-:10]>>[H:20][O:10]CCCC(=O)N(C)C.[OH2:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][OH2+:21].CN(C)[C:10](=[O:11])CCC[O-]>>[H:20][C:10](CCC[O-])(N(C)C)[O+:11].[OH2:21] 10,11=10,20;20,21=21
1377

---

[H:11][C:1](=[O:2])[C:3]([H:4])([H:9])[H:10].[H:12][C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[O-:5].[Na+:8]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[CH:22][O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].C[CH:20]=[O:21].[Na+]>>CC[O:10][CH:20](C)[O-:21].[Na+] 10=20;20,21=21
1380

---

[H:11][C:1](=[O:2])[C:3]([H:4])([H:9])[H:10].[H:12][C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[O-:5].[Na+:8]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t7\t2; 6\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[CH:22][O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].CC=O.[Na+]>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].CC=O.[Na+] 10=20;20,21=21,22;22,23=23
1380

---

[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][CH:20]=[O:21].C=C[O-]>>[H:10][CH:20]([CH2+:11])[O-:21].C=C[O-] 10,11=10,20;20,21=21
1383

---

[H:17][C:8](=[O:9])[C:5]([H:15])([H:16])[C@@:3]([H:4])([C:2]([H:12])([H:13])[H:14])[O-:1].[H:6][O+:7]([H:10])[H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '17\tsigma\t8\t2; 5\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21](=O)[CH2:22][C@@H:23](C)[O-:10].[OH3+]>>[H:20][O:10][C@@H-:23]C.[CH2:22]=[C:21]=O.[OH3+] 10=20;20,21=21,22;22,23=23
1386

---

[H:17][C:8](=[O:9])[C:5]([H:15])([H:16])[C@@:3]([H:4])([C:2]([H:12])([H:13])[H:14])[O-:1].[H:6][O+:7]([H:10])[H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C=O)[C@@H](C)[O-:10].[OH3+]>>[H:20][O:10][C@H](C)[CH-:21]C=O.[OH3+] 10=20;20,21=21
1386

---

[H:17][C:8](=[O:9])[C:5]([H:15])([H:16])[C@:3]([H:4])([C:2]([H:12])([H:13])[H:14])[O-:1].[H:6][O+:7]([H:10])[H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](C)CC=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C@@H:20](CC=O)[O-:10].[OH3+]>>[CH3-:21].C(C=O)[C@@H:20]=[O:10].[OH3+] 10=20;20,21=21
1389

---

[H:17][C:8](=[O:9])[C:5]([H:15])([H:16])[C@:3]([H:4])([C:2]([H:12])([H:13])[H:14])[O-:1].[H:6][O+:7]([H:10])[H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](C)CC=O.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[C@@H]([CH2:10][CH:11]=O)[O-]>>[H:20][CH2:10][C@H](C)[O-].[CH+:11]=O.[OH2:21] 10,11=10,20;20,21=21
1389

---

[H:17][C:8](=[O:9])[C:5]([H:15])([H:16])[C@:3]([H:4])([C:2]([H:12])([H:13])[H:14])[O-:1].[H:6][O+:7]([H:10])[H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](C)CC=O.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@@H](CC=O)[O-].[H:20][OH2+:21]>>[H:10][H:20].[CH2+:11][C@@H](CC=O)[O-].[OH2:21] 10,11=10,20;20,21=21
1389

---

[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])C.C[C:11](=[CH2:10])[O-:12]>>C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH3:20][C:21](=O)C.C[C:11](=[CH2:10])[O-:12]>>[CH3:20][CH2:10][C:11](=[O:12])C.C[C-:21]=O 10,11=10,20;12=11;20,21=21
1395

---

[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '5\tsigma\t15\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])C.C[C:11](=[CH2:10])[O-:12]>>C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20][C:11](=[CH2:10])[O-:12].CC(=O)C>>[H-:21].CC(=O)C.[CH2:10]1[CH2:20][C:11]1=[O:12] 10,11=10,20;12=11;20,21=21
1395

---

[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t18\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])C.C[C:11](=[CH2:10])[O-:12]>>C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]=C(C)[O-].C[C:20](=[O:21])C>>[H+:11].CC(=[CH:10][C:20](C)(C)[O-:21])[O-] 10,11=10,20;20,21=21
1395

---

[H:10018][C:10007](=[C:10008]([C:10005]([H:10015])([H:10016])[H:10017])[O-:10009])[H:10019].[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tpi\t10007\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])C.CC(=C)[O-].C[C:11](=[CH2:10])[O-:12]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C CC(=O)C.C[C:20](=[CH2:21])[O-].C[C:11](=[CH2:10])[O-:12]>>CC(=O)C.C[C:11](=[O:12])[CH2:10][C:20](C)([CH2-:21])[O-] 10,11=10,20;12=11;20,21=21
1396

---

[H:13][C:2]([H:14])([H:15])[C:3](=[O:4])[C:5]([H:16])([H:17])[C:8]([C:9]([H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O-:1].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)CC(C)(C)[O-:10].[OH3+]>>[H:20][O:10]C(C)(C)CC(=O)[CH2-:21].[OH3+] 10=20;20,21=21
1398

---

[H:13][C:2]([H:14])([H:15])[C:3](=[O:4])[C:5]([H:16])([H:17])[C:8]([C:9]([H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O-:1].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('4\tpi\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.[OH2:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][OH2+:21].C[C:11](=[O:10])CC(C)(C)[O-]>>[H:20][O:10][C+:11](C)CC(C)(C)[O-].[OH2:21] 10,11=10,20;20,21=21
1398

---

[H:13][C:2]([H:14])([H:15])[C:3](=[O:4])[C:5]([H:16])([H:17])[C:8]([C:9]([H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O-:1].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('16\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C(=O)C)C(C)(C)[O-].[H:20][OH2+:21]>>[H:10][H:20].CC(=O)[CH+:11]C(C)(C)[O-].[OH2:21] 10,11=10,20;20,21=21
1398

---

[H:15][C:7]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:6]([H:12])([H:13])[H:14].[H:18][C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[O-:5].[Na+:10]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])C.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:21]=[C:22](C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][CH:21](C)[C:22](=[O:23])C.[Na+]>>[H:20][H:10].C[CH:21]=[C:22](C)[O-:23].[CH2+:11]C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1401

---

[H:15][C:7]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:6]([H:12])([H:13])[H:14].[H:10018][C:10008]([H:10019])([H:10020])[C:10009]([H:10021])([H:10022])[O-:10005].[H:18][C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[O-:5].[Na+:10]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10009\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])C.CC[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC[O-].C[CH:21]=[C:22](C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CCC(=O)C.C[CH2:21][O-:20].CC[O-:10].[Na+]>>C[CH2-:21].CCC(=O)C.CC[O:10][O-:20].[Na+] 10=20;20,21=21
1402

---

[H:22]/[C:7](=[C:8](/[C:10]([H:23])([H:24])[H:25])\[O-:9])/[C:6]([H:19])([H:20])[H:21].[H:16][C:5]([H:17])([H:18])[C:1](=[O:2])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])C.C/[CH:10]=[C:11](\C)/[O-:12]>>CC[C:20](C)([CH:10](C)[C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH3:20][CH2:21]C(=O)C.C/[CH:10]=[C:11](\C)/[O-:12]>>C[CH:10]([CH3:20])[C:11](=[O:12])C.CC(=O)[CH2-:21] 10,11=10,20;12=11;20,21=21
1404

---

[H:10022]/[C:10007](=[C:10008](/[C:10010]([H:10023])([H:10024])[H:10025])\[O-:10009])/[C:10006]([H:10019])([H:10020])[H:10021].[H:22]/[C:7](=[C:8](/[C:10]([H:23])([H:24])[H:25])\[O-:9])/[C:6]([H:19])([H:20])[H:21].[H:16][C:5]([H:17])([H:18])[C:1](=[O:2])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10019\tsigma\t10006\t2; 10007\tpi\t10008\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])C.C/C=C(\C)/[O-].C/[CH:10]=[C:11](\C)/[O-:12]>>CC[C:20](C)([CH:10](C)[C:11](=[O:12])C)[O-:21].C/C=C(\C)/[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=C [H:20][CH2:21]/[CH:22]=[C:23](\C)/[O-].CCC(=O)C.C/[CH:10]=[C:11](\C)/[O-:12]>>[H:20][CH:10](C)[C:11](=[O:12])C.CCC(=O)C.C[C-:23]([CH:22]=[CH2:21])[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
1405

---

[H:10022]/[C:10007](=[C:10008](/[C:10010]([H:10023])([H:10024])[H:10025])\[O-:10009])/[C:10006]([H:10019])([H:10020])[H:10021].[H:22]/[C:7](=[C:8](/[C:10]([H:23])([H:24])[H:25])\[O-:9])/[C:6]([H:19])([H:20])[H:21].[H:16][C:5]([H:17])([H:18])[C:1](=[O:2])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])C.C/C=C(\C)/[O-].C/[CH:10]=[C:11](\C)/[O-:12]>>CC[C:20](C)([CH:10](C)[C:11](=[O:12])C)[O-:21].C/C=C(\C)/[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O CCC(=O)C.C/C=[C:20](\C)/[O-:21].C/[CH:10]=[C:11](\C)/[O-:12]>>CCC(=O)C.C/C=[C:20](\C)/[CH:10](C)[C:11](=[O:12])C.[O-2:21] 10,11=10,20;12=11;20,21=21
1405

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tpi\t11\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][C@@:22](C)([C:21](=[O:20])C)[C@](C)(CC)[O-:10].[OH3+]>>[H-:23].CC[C@]1([C@@:22](=[C:21]([O:20][O:10]1)C)C)C.[OH3+] 10=20;20,21=21,22;22,23=23
1410

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21](C)(C(=O)C)[C@](C)(CC)[O-:10].[OH3+]>>[H:20][O:10][C@@](C)(CC)[C@-:21](C)C(=O)C.[OH3+] 10=20;20,21=21
1410

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('4\tsigma\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC[C@@:10](C)([C@H:11](C)C(=O)C)[O-]>>[H:20][C@@:10](C)(CC)[O-].C[C@@H+:11]C(=O)C.[OH2:21] 10,11=10,20;20,21=21
1410

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('16\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)C(=O)C.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C[C@@](C)([C@H](C)C(=O)C)[O-].[H:20][OH2+:21]>>[H:10][H:20].C[C@H](C(=O)C)[C@](C)(C[CH2+:11])[O-].[OH2:21] 10,11=10,20;20,21=21
1410

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(CC)[C@@H](C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21][C@](C)([C@@H](C)C(=O)C)[O-:10].[OH3+]>>C[C@@H](C(=O)C)[C@@](C)([CH2-:21])[O:10][CH3:20].[OH3+] 10=20;20,21=21
1413

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t8\t2; 11\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(CC)[C@@H](C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](C)([C:22](=O)[CH3:23])[C@@](C)(CC)[O-:10].[OH3+]>>[H:20][O:10][C@](C)(CC)[C@:21](=[C:22]=O)C.[CH3-:23].[OH3+] 10=20;20,21=21,22;22,23=23
1413

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('4\tsigma\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(CC)[C@@H](C)C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC[C@:10](C)([C@@H:11](C)C(=O)C)[O-]>>[H:20][C@:10](C)(CC)[O-].C[C@H+:11]C(=O)C.[OH2:21] 10,11=10,20;20,21=21
1413

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:10006][O+:10007]([H:10014])[H:10015].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10006\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@](C)([C@@H](C)C(=O)C)[O-:10].[OH3+]>>[H:20][O:10][C@](C)(CC)[C@@H](C)C(=O)C.[OH3+].[OH2:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH2+:10].[H:20][OH2+:21].CC[C@](C)([C@@H](C)C(=O)C)[O-]>>[H+:11].[H:20][OH2+:10].CC[C@](C)([C@@H](C)C(=O)C)[O-].[OH2:21] 10,11=10,20;20,21=21
1415

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20][C@@](C)([C@@H](C)C(=O)C)[O-:10].[OH3+]>>[CH3-:21].C[C@@H](C(=O)C)[C@@]1([CH2:20][O:10]1)C.[OH3+] 10=20;20,21=21
1416

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tpi\t11\t2; 8\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CC[C@@:23](C)([C@@H:22](C)[C:21](=[O:20])C)[O-:10].[OH3+]>>CC[C@@-:23](C)[O:10][O:20][C:21](=[C@@H:22]C)C.[OH3+] 10=20;20,21=21,22;22,23=23
1416

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t24\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@@H](C(=O)C)[C@](C)(CC)[O-:10].[OH3+]>>[H-:21].CC[C@]1([C@@H]([CH2:20][O:10]1)C(=O)C)C.[OH3+] 10=20;20,21=21
1416

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '27\tsigma\t13\t2; 11\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[C@H:23](C)[C@](C)(CC)[O-:10].[OH3+]>>[H:20][O:10][C@@](C)(CC)[C@H-:23]C.[CH2:21]=[C:22]=O.[OH3+] 10=20;20,21=21,22;22,23=23
1416

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t8\t2; 11\tpi\t12\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])C)[C@](C)(CC)[O-:10].[OH3+]>>[H:20][O:10][C@@](C)(CC)[C@:21](=[C:22](C)[O-:23])C.[OH3+] 10=20;20,21=21,22;22,23=23
1416

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@@](C)([C@@H](C)[C:21](=O)[CH3:20])[O-:10].[OH3+]>>CC[C@@](C)([C@@H](C)[C-:21]=O)[O:10][CH3:20].[OH3+] 10=20;20,21=21
1416

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[C@@](C)([C@@H](C)C(=O)C)[O-:10].[OH3+]>>[H:20][O:10][C@@](C)([CH-:21]C)[C@@H](C)C(=O)C.[OH3+] 10=20;20,21=21
1416

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@](CC)([C@@H](C)C(=O)C)[O-:10].[OH3+]>>[H:20][O:10][C@@]([CH2-:21])(CC)[C@@H](C)C(=O)C.[OH3+] 10=20;20,21=21
1416

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '27\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)[C@H](C)[C@](C)(CC)[O-:10].[OH3+]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)[CH2-:21].[OH3+] 10=20;20,21=21
1416

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('4\tsigma\t1\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH2+:21].CC[C@@:10](C)([C@@H](C)C(=O)C)[O-:11]>>[H:20][C@@:10](C)(CC)[C@@H](C)C(=O)C.[OH2:21].[O:11] 10,11=10,20;20,21=21
1416

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tpi\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)C.[OH2:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@@H](C)[C:10](=[O:11])C)[O-]>>[H:20][C:10](C)([C@H](C)[C@](C)(CC)[O-])[O+:11].[OH2:21] 10,11=10,20;20,21=21
1416

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tpi\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)C.[OH2:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@@H](C)[C:11](=[O:10])C)[O-]>>[H:20][O:10][C+:11](C)[C@H](C)[C@](C)(CC)[O-].[OH2:21] 10,11=10,20;20,21=21
1416

---

[H:27][C:13]([H:28])([H:29])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[C@:4]([C:5]([H:21])([H:22])[H:23])([C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[H:18])[O-:1].[H:6][O+:7]([H:14])[H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tpi\t11\t2; 13\tsigma\t27\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH2:12][C:11](=[O:10])[C@H](C)[C@](C)(CC)[O-].[H:20][OH2+:21]>>[H+:13].[H:20][O:10][C:11](=[CH2:12])[C@H](C)[C@](C)(CC)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
1416

---

[H:21][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:20])[H:19])[C:3]([H:4])([H:18])[C:1](=[O:2])[C:12]([H:24])([C:13]([H:25])([H:26])[H:27])[C:14]([H:28])([H:29])[H:30])[H:23])[H:22].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t11\t2; 6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[CH2:23]C(=O)C(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)C(=O)[CH2-:23].c1cc[c:22][c:21]c1.[Na+] 10=20;20,21=21,22;22,23=23
1419

---

[H:21][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:20])[H:19])[C:3]([H:4])([H:18])[C:1](=[O:2])[C:12]([H:24])([C:13]([H:25])([H:26])[H:27])[C:14]([H:28])([H:29])[H:30])[H:23])[H:22].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tpi\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C CC[O-:10].CC(C)C(=O)C[c:22]1[cH:23]cc[cH:20][cH:21]1.[Na+]>>[cH-:23]=cc=[cH:20][O:10]CC.[cH:21]=[c:22]CC(=O)C(C)C.[Na+] 10=20;20,21=21,22;22,23=23
1419

---

[H:21][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:20])[H:19])[C:3]([H:4])([H:18])[C:1](=[O:2])[C:12]([H:24])([C:13]([H:25])([H:26])[H:27])[C:14]([H:28])([H:29])[H:30])[H:23])[H:22].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].CC(C)C(=O)Cc1cc[cH:21][cH:20]c1.[Na+]>>CC[O:10][cH:20]1[cH-:21]ccc(c1)CC(=O)C(C)C.[Na+] 10=20;20,21=21
1419

---

[H:21][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:20])[H:19])[C:3]([H:4])([H:18])[C:1](=[O:2])[C:12]([H:24])([C:13]([H:25])([H:26])[H:27])[C:14]([H:28])([H:29])[H:30])[H:23])[H:22].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t8\t2; 9\tpi\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)CC(=O)C(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.[cH-:23]=cc(=c[c:21]=[cH:22])CC(=O)C(C)C.[Na+] 10=20;20,21=21,22;22,23=23
1419

---

[H:21][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:20])[H:19])[C:3]([H:4])([H:18])[C:1](=[O:2])[C:12]([H:24])([C:13]([H:25])([H:26])[H:27])[C:14]([H:28])([H:29])[H:30])[H:23])[H:22].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tpi\t11\t2; 10\tpi\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C CC[O-:10].CC(C)C(=O)C[c:20]1[cH:21][cH:22][cH:23]cc1.[Na+]>>[cH-:23]=cc=[c:20](CC(=O)C(C)C)[O:10]CC.[cH:22]=[cH:21].[Na+] 10=20;20,21=21,22;22,23=23
1419

---

[H:21][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:20])[H:19])[C:3]([H:4])([H:18])[C:1](=[O:2])[C:12]([H:24])([C:13]([H:25])([H:26])[H:27])[C:14]([H:28])([H:29])[H:30])[H:23])[H:22].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].CC(C)C(=O)Cc1[cH:20][cH:21]ccc1.[Na+]>>CC[O:10][cH:20]1[cH-:21]cccc1CC(=O)C(C)C.[Na+] 10=20;20,21=21
1419

---

[H:21][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:20])[H:19])[C:3]([H:4])([H:18])[C:1](=[O:2])[C:12]([H:24])([C:13]([H:25])([H:26])[H:27])[C:14]([H:28])([H:29])[H:30])[H:23])[H:22].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](c1ccccc1)[C:22](=O)[CH:23](C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH-:23]C.c1ccc(cc1)[CH:21]=[C:22]=O.[Na+] 10=20;20,21=21,22;22,23=23
1419

---

[H:21][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:20])[H:19])[C:3]([H:4])([H:18])[C:1](=[O:2])[C:12]([H:24])([C:13]([H:25])([H:26])[H:27])[C:14]([H:28])([H:29])[H:30])[H:23])[H:22].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1ccccc1[CH:21]([H:20])[C:22](=[O:23])C(C)C.CC[O-].[Na+]>>[H:10][H:20].CC[O-].CC(C)[C:22](=[CH:21]c1cccc[c+:11]1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1419

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH3:21][CH:20](C)C(=O)Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>[CH3-:21].CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[CH:20](C)C(=O)Cc2ccccc2 10,11=10,20;12=11;20,21=21
1422

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t28\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][C:20](C)(C)C(=O)Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>[H-:21].CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(C)C(=O)Cc2ccccc2 10,11=10,20;12=11;20,21=21
1422

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '32\tsigma\t6\t2; 10\tpi\t15\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C-C [H:20][CH:21]([c:22]1[cH:23]cccc1)C(=O)C(C)C.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>[H:20][CH:10](c1ccccc1)[C:11](=[O:12])C(C)C.[cH-:23]=cc=cc=[c:22]=[CH:21]C(=O)C(C)C 10,11=10,20;12=11;20,21=21,22;22,23=23
1422

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '38\tsigma\t15\t2; 14\tpi\t13\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1CC(=O)C(C)C.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>[H:20][CH:10](c1ccccc1)[C:11](=[O:12])C(C)C.[cH-:23]=cc=c([c:21]=[cH:22])CC(=O)C(C)C 10,11=10,20;12=11;20,21=21,22;22,23=23
1422

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tpi\t13\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
π_C-C > π^*_C=O CC(C)[C:20](=[O:21])Cc1c[cH:10][cH:11]cc1.CC(C)/C(=C/c1ccccc1)/[O-]>>[cH+:11]=cc=c1c[cH:10][C:20](C1)(C(C)C)[O-:21].CC(C)/C(=C/c1ccccc1)/[O-] 10,11=10,20;20,21=21
1422

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('20\tsigma\t47\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][c:10]1ccccc1/C=C(/C(C)C)\[O-].CC(C)[C:20](=[O:21])Cc1ccccc1>>[H+:11].CC(C)/C(=C/c1cccc[c:10]1[C:20](Cc2ccccc2)(C(C)C)[O-:21])/[O-] 10,11=10,20;20,21=21
1422

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '41\tsigma\t16\t2; 11\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[C@@H:23](C(=O)C(C)C)[C@](Cc2ccccc2)(C(C)C)[O-:10].[OH3+]>>[H:20][O:10][C@](Cc1ccccc1)([C@H-:23]C(=O)C(C)C)C(C)C.c1cc[c:22][c:21]c1.[OH3+] 10=20;20,21=21,22;22,23=23
1425

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2; 11\tpi\t16\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][C@:21]([c:22]1[cH:23]cccc1)(C(=O)C(C)C)[C@](Cc2ccccc2)(C(C)C)[O-:10].[OH3+]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@:21](=[c:22]=cc=cc=[cH-:23])C(=O)C(C)C.[OH3+] 10=20;20,21=21,22;22,23=23
1425

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2; 17\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](c1ccccc1)(C(=O)C(C)C)[C@:22]([CH2:23]c2ccccc2)(C(C)C)[O-:10].[OH3+]>>[H:20][O:10][C@@:22](=[C@@:21](c1ccccc1)C(=O)C(C)C)C(C)C.[CH2-:23]c1ccccc1.[OH3+] 10=20;20,21=21,22;22,23=23
1425

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)([CH:20]([CH3:21])C)[O-:10].[OH3+]>>[CH3-:21].C[CH:20]1[C@@]([O:10]1)(Cc2ccccc2)[C@@H](c3ccccc3)C(=O)C(C)C.[OH3+] 10=20;20,21=21
1425

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@H:10]([c:11]1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-]>>[H][C@:10]([H:20])(C(=O)C(C)C)[C@](Cc1ccccc1)(C(C)C)[O-].c1cc[c+:11]cc1.[OH2:21] 10,11=10,20;20,21=21
1425

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('20\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@H](c1ccccc1)[C@](C[c:11]2cccc[cH:10]2)(C(C)C)[O-]>>[H:20][cH:10]1cccc[c+:11]1C[C@](C(C)C)([C@@H](c2ccccc2)C(=O)C(C)C)[O-].[OH2:21] 10,11=10,20;20,21=21
1425

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('33\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11](C)(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-].[H:20][OH2+:21]>>[H:10][H:20].CC(C)[C@@](Cc1ccccc1)([C@@H](c2ccccc2)C(=O)[C+:11](C)C)[O-].[OH2:21] 10,11=10,20;20,21=21
1425

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2; 11\tpi\t16\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][C@@:21]([c:22]1[cH:23]cccc1)(C(=O)C(C)C)[C@](Cc2ccccc2)(C(C)C)[O-:10].[OH3+]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@:21](=[c:22]=cc=cc=[cH-:23])C(=O)C(C)C.[OH3+] 10=20;20,21=21,22;22,23=23
1428

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '42\tsigma\t18\t2; 19\tpi\t24\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][CH:21]([c:22]1[cH:23]cccc1)[C@](C(C)C)([C@H](c2ccccc2)C(=O)C(C)C)[O-:10].[OH3+]>>[H:20][O:10][C@@]([CH:21]=[c:22]=cc=cc=[cH-:23])(C(C)C)[C@H](c1ccccc1)C(=O)C(C)C.[OH3+] 10=20;20,21=21,22;22,23=23
1428

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C:C CC(C)C(=O)[C@@H](c1ccccc1)[C@](C[c:21]2cccc[cH:20]2)(C(C)C)[O-:10].[OH3+]>>CC(C)C(=O)[C@@H](c1ccccc1)[C@]2(C[c-:21]3cccc[cH:20]3[O:10]2)C(C)C.[OH3+] 10=20;20,21=21
1428

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C:C CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2cc[cH:21][cH:20]c2)(C(C)C)[O-:10].[OH3+]>>CC(C)C(=O)[C@@H](c1ccccc1)[C@]2(Cc3cc[cH-:21][cH:20](c3)[O:10]2)C(C)C.[OH3+] 10=20;20,21=21
1428

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '38\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1cccc(c1)[C@H](C(=O)C(C)C)[C@](Cc2ccccc2)(C(C)C)[O-:10].[OH3+]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccc[c-:21]c2)C(=O)C(C)C.[OH3+] 10=20;20,21=21
1428

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '45\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1cccc(c1)C[C@](C(C)C)([C@H](c2ccccc2)C(=O)C(C)C)[O-:10].[OH3+]>>[H:20][O:10][C@@](Cc1ccc[c-:21]c1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH3+] 10=20;20,21=21
1428

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:11][CH:10](C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-]>>[H:20][CH:10](C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-].[CH3+:11].[OH2:21] 10,11=10,20;20,21=21
1428

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@@:11](c1ccccc1)(C(=O)C(C)C)[C@](Cc2ccccc2)(C(C)C)[O-].[H:20][OH2+:21]>>[H:10][H:20].CC(C)C(=O)[C@@+:11](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-].[OH2:21] 10,11=10,20;20,21=21
1428

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('15\tpi\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1c[cH:10][cH:11]cc1)[C@](Cc2ccccc2)(C(C)C)[O-]>>[H:20][cH:10]=cc(=cc=[cH+:11])[C@H](C(=O)C(C)C)[C@](Cc1ccccc1)(C(C)C)[O-].[OH2:21] 10,11=10,20;20,21=21
1428

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tsigma\t25\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@:10](Cc2ccccc2)([CH:11](C)C)[O-]>>[H:20][C@:10](Cc1ccccc1)([C@H](c2ccccc2)C(=O)C(C)C)[O-].C[CH+:11]C.[OH2:21] 10,11=10,20;20,21=21
1428

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('18\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@]([CH2:10][c:11]2ccccc2)(C(C)C)[O-]>>[H:20][CH2:10][C@](C(C)C)([C@H](c1ccccc1)C(=O)C(C)C)[O-].c1cc[c+:11]cc1.[OH2:21] 10,11=10,20;20,21=21
1428

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('19\tpi\t24\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](C[c:10]2[cH:11]cccc2)(C(C)C)[O-]>>[H:20][c:10](=cc=cc=[cH+:11])C[C@](C(C)C)([C@H](c1ccccc1)C(=O)C(C)C)[O-].[OH2:21] 10,11=10,20;20,21=21
1428

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('22\tsigma\t21\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2cc[cH:10][cH:11]c2)(C(C)C)[O-]>>[H:20][cH:10]1ccc(c[cH+:11]1)C[C@](C(C)C)([C@H](c2ccccc2)C(=O)C(C)C)[O-].[OH2:21] 10,11=10,20;20,21=21
1428

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('49\tsigma\t25\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11](C)(C)[C@@](Cc1ccccc1)([C@H](c2ccccc2)C(=O)C(C)C)[O-].[H:20][OH2+:21]>>[H:10][H:20].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)([C+:11](C)C)[O-].[OH2:21] 10,11=10,20;20,21=21
1428

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t33\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](C)(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10].[OH3+]>>[H-:21].CC(C)[C@@]1([C@H](C(=O)[C:20]([O:10]1)(C)C)c2ccccc2)Cc3ccccc3.[OH3+] 10=20;20,21=21
1431

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C CC(C)[C:20](=O)[C@H:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10].[OH3+]>>CC(C)[C:20](=O)[O:10][C@@](Cc1ccccc1)([C@H-:21]c2ccccc2)C(C)C.[OH3+] 10=20;20,21=21
1431

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2; 17\tsigma\t25\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](c1ccccc1)(C(=O)C(C)C)[C@@:22](Cc2ccccc2)([CH:23](C)C)[O-:10].[OH3+]>>[H:20][O:10][C@@:22](=[C@@:21](c1ccccc1)C(=O)C(C)C)Cc2ccccc2.C[CH-:23]C.[OH3+] 10=20;20,21=21,22;22,23=23
1431

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t25\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)([CH:21]([CH3:20])C)[O-:10].[OH3+]>>C[CH-:21][C@](Cc1ccccc1)([C@@H](c2ccccc2)C(=O)C(C)C)[O:10][CH3:20].[OH3+] 10=20;20,21=21
1431

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '33\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21](C)(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10].[OH3+]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)[C-:21](C)C.[OH3+] 10=20;20,21=21
1431

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '37\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccccc1[C@@H](C(=O)C(C)C)[C@@](Cc2ccccc2)(C(C)C)[O-:10].[OH3+]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2cccc[c-:21]2)C(=O)C(C)C.[OH3+] 10=20;20,21=21
1431

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tsigma\t25\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@:10](Cc2ccccc2)([CH:11](C)C)[O-]>>[H:20][C@@:10](Cc1ccccc1)([C@@H](c2ccccc2)C(=O)C(C)C)[O-].C[CH+:11]C.[OH2:21] 10,11=10,20;20,21=21
1431

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('19\tsigma\t18\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@]([CH2:11][c:10]2ccccc2)(C(C)C)[O-]>>[H:20][c:10]1ccccc1.CC(C)C(=O)[C@H](c1ccccc1)[C@@]([CH2+:11])(C(C)C)[O-].[OH2:21] 10,11=10,20;20,21=21
1431

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH2+:20].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H-:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O:10][OH2+:20] 10=20;20,21=21
1434

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2; 5\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21](c1ccccc1)([C:22](=O)[CH:23](C)C)[C@@](Cc2ccccc2)(C(C)C)[O-:10].[OH3+]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@:21](=[C:22]=O)c2ccccc2.C[CH-:23]C.[OH3+] 10=20;20,21=21,22;22,23=23
1434

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tpi\t11\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][C@@:22]([c:21]1[cH:20]cccc1)(C(=O)C(C)C)[C@@](Cc2ccccc2)(C(C)C)[O-:10].[OH3+]>>[H-:23].CC(C)C(=O)[C@:22]1=[c:21]cccc[cH:20][O:10][C@]1(Cc2ccccc2)C(C)C.[OH3+] 10=20;20,21=21,22;22,23=23
1434

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tpi\t12\t2; 11\tpi\t16\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC(C)C(=O)[C@@H]([c:22]1[cH:23]cc[cH:20][cH:21]1)[C@@](Cc2ccccc2)(C(C)C)[O-:10].[OH3+]>>[cH-:23]=cc=[cH:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H]([c:22]=[cH:21])C(=O)C(C)C.[OH3+] 10=20;20,21=21,22;22,23=23
1434

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C CC(C)C(=O)[C@@H](c1ccccc1)[C@@]([CH2:21][c:20]2ccccc2)(C(C)C)[O-:10].[OH3+]>>CC(C)C(=O)[C@@H](c1ccccc1)[C@@]([CH2-:21])(C(C)C)[O:10][c:20]2ccccc2.[OH3+] 10=20;20,21=21
1434

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tsigma\t45\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cccc(c1)C[C@@](C(C)C)([C@H](c2ccccc2)C(=O)C(C)C)[O-:10].[OH3+]>>[H-:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@]2(Cc3ccc[c:20](c3)[O:10]2)C(C)C.[OH3+] 10=20;20,21=21
1434

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C:C CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2cc[cH:20][cH:21]c2)(C(C)C)[O-:10].[OH3+]>>CC(C)C(=O)[C@@H](c1ccccc1)[C@@]2(Cc3c[cH-:21][cH:20](cc3)[O:10]2)C(C)C.[OH3+] 10=20;20,21=21
1434

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tpi\t5\t2; 3\tsigma\t33\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][C:12](C)(C)[C:11](=[O:10])[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-].[H:20][OH2+:21]>>[H+:13].[H:20][O:10][C:11](=[C:12](C)C)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
1434

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC(C)[C:11](=O)[C@@H:10](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-]>>[H][C@@:10]([H:20])(c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-].CC(C)[C+:11]=O.[OH2:21] 10,11=10,20;20,21=21
1434

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('16\tpi\t11\t2; 9\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_H-O [H:13][C@@:12]([c:11]1[cH:10]cccc1)(C(=O)C(C)C)[C@@](Cc2ccccc2)(C(C)C)[O-].[H:20][OH2+:21]>>[H+:13].[H:20][cH:10]=cc=cc=[c:11]=[C@:12](C(=O)C(C)C)[C@@](Cc1ccccc1)(C(C)C)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
1434

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('16\tsigma\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1[cH:10][cH:11]ccc1)[C@@](Cc2ccccc2)(C(C)C)[O-]>>[H:20][cH:10]1[cH+:11]cccc1[C@H](C(=O)C(C)C)[C@@](Cc2ccccc2)(C(C)C)[O-].[OH2:21] 10,11=10,20;20,21=21
1434

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('21\tsigma\t22\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2cc[cH:11][cH:10]c2)(C(C)C)[O-]>>[H:20][cH:10]1cc(cc[cH+:11]1)C[C@@](C(C)C)([C@H](c2ccccc2)C(=O)C(C)C)[O-].[OH2:21] 10,11=10,20;20,21=21
1434

---

[H:46][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:45])[H:44])[C:18]([H:42])([H:43])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:37])[H:38])[H:39])[H:40])[H:41])[C:5](=[O:8])[C:3]([H:33])([C:2]([H:30])([H:31])[H:32])[C:4]([H:34])([H:35])[H:36])([C:25]([H:49])([C:26]([H:50])([H:51])[H:52])[C:27]([H:53])([H:54])[H:55])[O-:1])[H:48])[H:47].[H:6][O+:7]([H:28])[H:29]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('39\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1ccc(cc1)[C@H](C(=O)C(C)C)[C@@](Cc2ccccc2)(C(C)C)[O-].[H:20][OH2+:21]>>[H:10][H:20].CC(C)C(=O)[C@@H](c1cc[c+:11]cc1)[C@@](Cc2ccccc2)(C(C)C)[O-].[OH2:21] 10,11=10,20;20,21=21
1434

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:12]([H:22])([H:23])[H:24])[H:21])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t6\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:22](=[CH:21]c1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-H [H:23][CH:22]([c:21]1[cH:20]cccc1)C(=O)C.CC[O-:10].[Na+]>>[H-:23].CC[O:10][cH:20]=cc=cc=[c:21]=[CH:22]C(=O)C.[Na+] 10=20;20,21=21,22;22,23=23
1437

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:12]([H:22])([H:23])[H:24])[H:21])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 6\tpi\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:22](=[CH:21]c1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][CH:21]([c:22]1[cH:23]cccc1)C(=O)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.[cH-:23]=cc=cc=[c:22]=[CH:21]C(=O)C.[Na+] 10=20;20,21=21,22;22,23=23
1437

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:12]([H:22])([H:23])[H:24])[H:21])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t11\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:22](=[CH:21]c1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1CC(=O)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(=O)C[c:22]1[cH-:23]ccc[c:21]1.[Na+] 10=20;20,21=21,22;22,23=23
1437

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tsigma\t21\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20]C(=O)Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>[H-:21].C[C:11](=[O:12])[CH:10]([CH2:20]C(=O)Cc1ccccc1)c2ccccc2 10,11=10,20;12=11;20,21=21
1440

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C[C:20](=O)[CH2:21]c1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](=O)C.[CH2-:21]c1ccccc1 10,11=10,20;12=11;20,21=21
1440

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '6\tpi\t10\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C CC(=O)Cc1ccc[cH:21][cH:20]1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>[cH-:21]=cc=cc(=[cH:20][CH:10](c1ccccc1)[C:11](=[O:12])C)CC(=O)C 10,11=10,20;12=11;20,21=21
1440

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t15\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/C(=[CH:10]\[c:11]1ccccc1)/[O-]>>C/C(=[CH:10]\[C:20](C)(Cc1ccccc1)[O-:21])/[O-].c1cc[c+:11]cc1 10,11=10,20;20,21=21
1440

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('20\tpi\t15\t2; 7\tsigma\t34\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_C-C > π^*_C=O [H:13]/[C:12](=C(/C)\[O-])/[c:11]1[cH:10]cccc1.C[C:20](=[O:21])Cc1ccccc1>>[H+:13].CC(=[C:12]=[c:11]=cc=cc=[cH:10][C:20](C)(Cc1ccccc1)[O-:21])[O-] 10,11=10,20;12,13=11,12;20,21=21
1440

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('20\tsigma\t19\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C:C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/C(=C\c1[cH:10][cH:11]ccc1)/[O-]>>C/C(=C\c1ccc[cH+:11][cH:10]1[C:20](C)(Cc2ccccc2)[O-:21])/[O-] 10,11=10,20;20,21=21
1440

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
σ_O-C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=C\c1ccccc1)/[O-:10]>>C/[C+:11]=C\c1ccccc1.C[C:20](Cc1ccccc1)([O-:10])[O-:21] 10,11=10,20;20,21=21
1440

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/C(=C\c1ccccc1)/[O-:10]>>C/C(=C\c1ccccc1)/[O:10][C:20](C)(Cc2ccccc2)[O-:21] 10=20;20,21=21
1440

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:10028][c:10011]1[c:10012]([c:10013]([c:10005]([c:10006]([c:10010]1[H:10027])[H:10026])[C:10004]([H:10024])([H:10025])[C:10001](=[O:10002])[C:10003]([H:10021])([H:10022])[H:10023])[H:10030])[H:10029].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC(=O)Cc1ccccc1.C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>CC(=O)Cc1ccccc1.C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
π_O=C > π^*_C=O C[C:11](=[O:10])Cc1ccccc1.C[C:20](=[O:21])Cc1ccccc1.C/C(=C\c1ccccc1)/[O-]>>C/C(=C\c1ccccc1)/[O-].C[C+:11](Cc1ccccc1)[O:10][C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;20,21=21
1442

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@@:15]([C:16]([H:34])([H:35])[H:36])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tpi\t9\t2; 5\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C C[C:23](=O)[C@H:22]([c:21]1[cH:20]cccc1)[C@](C)(Cc2ccccc2)[O-:10].[OH3+]>>C[C-:23]=O.C[C@@]1([C@H:22]=[c:21]cccc[cH:20][O:10]1)Cc2ccccc2.[OH3+] 10=20;20,21=21,22;22,23=23
1443

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@@:15]([C:16]([H:34])([H:35])[H:36])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tpi\t13\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C CC(=O)[C@H](c1c[cH:21][cH:20]cc1)[C@](C)(Cc2ccccc2)[O-:10].[OH3+]>>[cH-:21]=cc1cc[cH:20][O:10][C@@]([C@@H]1C(=O)C)(C)Cc2ccccc2.[OH3+] 10=20;20,21=21
1443

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@@:15]([C:16]([H:34])([H:35])[H:36])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t5\t2; 15\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](c1ccccc1)(C(=O)C)[C@:22](C)([CH2:23]c2ccccc2)[O-:10].[OH3+]>>[H:20][O:10][C@:22](=[C@@:21](c1ccccc1)C(=O)C)C.[CH2-:23]c1ccccc1.[OH3+] 10=20;20,21=21,22;22,23=23
1443

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@@:15]([C:16]([H:34])([H:35])[H:36])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C:C CC(=O)[C@H](c1ccccc1)[C@](C)(C[c:20]2cccc[cH:21]2)[O-:10].[OH3+]>>CC(=O)[C@H](c1ccccc1)[C@@]2(C[c:20]3([cH-:21]cccc3)[O:10]2)C.[OH3+] 10=20;20,21=21
1443

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@@:15]([C:16]([H:34])([H:35])[H:36])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '42\tsigma\t22\t2; 21\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)C[C@@](C)([C@@H](c2ccccc2)C(=O)C)[O-:10].[OH3+]>>[H:20][O:10][C@@](C)(Cc1c[cH-:23][cH:22][c:21]c1)[C@@H](c2ccccc2)C(=O)C.[OH3+] 10=20;20,21=21,22;22,23=23
1443

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@@:15]([C:16]([H:34])([H:35])[H:36])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[C:10](=O)[C@H:11](c1ccccc1)[C@](C)(Cc2ccccc2)[O-]>>[H:20][C:10](=O)C.C[C@](Cc1ccccc1)([C@H+:11]c2ccccc2)[O-].[OH2:21] 10,11=10,20;20,21=21
1443

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@@:15]([C:16]([H:34])([H:35])[H:36])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tpi\t9\t2; 5\tsigma\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H:12]([c:11]1[cH:10]cccc1)[C@:13](C)(Cc2ccccc2)[O-]>>[H:20][cH:10]=cc=cc=[c:11]=[C@H:12]C(=O)C.C[C@+:13](Cc1ccccc1)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
1443

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@@:15]([C:16]([H:34])([H:35])[H:36])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('15\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H:11](c1ccccc1)[C@:10](C)(Cc2ccccc2)[O-]>>[H:20][C@@:10](C)(Cc1ccccc1)[O-].CC(=O)[C@@H+:11]c1ccccc1.[OH2:21] 10,11=10,20;20,21=21
1443

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@@:15]([C:16]([H:34])([H:35])[H:36])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('23\tpi\t18\t2; 17\tsigma\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@:13](C)([CH2:12][c:11]2[cH:10]cccc2)[O-]>>[H:20][cH:10]=cc=cc=[c:11]=[CH2:12].CC(=O)[C@H](c1ccccc1)[C@+:13](C)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
1443

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@@:15]([C:16]([H:34])([H:35])[H:36])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('29\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1ccccc1[C@@H](C(=O)C)[C@](C)(Cc2ccccc2)[O-].[H:20][OH2+:21]>>[H:10][H:20].CC(=O)[C@H](c1cccc[c+:11]1)[C@](C)(Cc2ccccc2)[O-].[OH2:21] 10,11=10,20;20,21=21
1443

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@@:15]([C:16]([H:34])([H:35])[H:36])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('39\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1ccccc1C[C@@](C)([C@@H](c2ccccc2)C(=O)C)[O-].[H:20][OH2+:21]>>[H:10][H:20].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2cccc[c+:11]2)[O-].[OH2:21] 10,11=10,20;20,21=21
1443

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@@:15]([C:16]([H:34])([H:35])[H:36])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C:C CC(=O)[C@@H](c1[cH:21][cH:20]ccc1)[C@](C)(Cc2ccccc2)[O-:10].[OH3+]>>CC(=O)[C@H]1c2[cH-:21][cH:20](ccc2)[O:10][C@@]1(C)Cc3ccccc3.[OH3+] 10=20;20,21=21
1446

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@@:15]([C:16]([H:34])([H:35])[H:36])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '31\tsigma\t12\t2; 13\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)[C@H](C(=O)C)[C@](C)(Cc2ccccc2)[O-:10].[OH3+]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H]([c]2[cH-:23][cH:22][c:21]cc2)C(=O)C.[OH3+] 10=20;20,21=21,22;22,23=23
1446

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@@:15]([C:16]([H:34])([H:35])[H:36])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tpi\t23\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C CC(=O)[C@@H](c1ccccc1)[C@](C)(C[c:20]2[cH:21]cccc2)[O-:10].[OH3+]>>[cH-:21]=cc=cc=[c:20]1C[C@@]([O:10]1)(C)[C@H](c2ccccc2)C(=O)C.[OH3+] 10=20;20,21=21
1446

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@@:15]([C:16]([H:34])([H:35])[H:36])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '39\tsigma\t19\t2; 18\tpi\t23\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[cH:23][c:22]1C[C@@](C)([C@H](c2ccccc2)C(=O)C)[O-:10].[OH3+]>>[H:20][O:10][C@@](C)(C[c:22]=[c:21]c=cc=[cH-:23])[C@H](c1ccccc1)C(=O)C.[OH3+] 10=20;20,21=21,22;22,23=23
1446

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@@:15]([C:16]([H:34])([H:35])[H:36])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tpi\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][OH2+:21].C[C:10](=[O:11])[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-]>>[H:20][C:10](C)([C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-])[O+:11].[OH2:21] 10,11=10,20;20,21=21
1446

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@@:15]([C:16]([H:34])([H:35])[H:36])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H]([c:11]1cccc[cH:10]1)[C@](C)(Cc2ccccc2)[O-]>>[H:20][cH:10]1cccc[c+:11]1[C@H](C(=O)C)[C@](C)(Cc2ccccc2)[O-].[OH2:21] 10,11=10,20;20,21=21
1446

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@@:15]([C:16]([H:34])([H:35])[H:36])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('23\tpi\t18\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(C[c:11]2[cH:10]cccc2)[O-]>>[H:20][cH:10]=cc=cc=[c+:11]C[C@@](C)([C@H](c1ccccc1)C(=O)C)[O-].[OH2:21] 10,11=10,20;20,21=21
1446

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@:15]([C:16]([H:34])([H:35])[H:36])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@:20](c1ccccc1)(C(=O)C)[C@@](C)(Cc2ccccc2)[O-:10].[OH3+]>>[H-:21].CC(=O)[C@:20]1([C@@]([O:10]1)(C)Cc2ccccc2)c3ccccc3.[OH3+] 10=20;20,21=21
1449

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@:15]([C:16]([H:34])([H:35])[H:36])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)[C@H:20]([c:21]1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10].[OH3+]>>CC(=O)[C@@H:20]1[C@@]([O:10]1)(C)Cc2ccccc2.c1cc[c-:21]cc1.[OH3+] 10=20;20,21=21
1449

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@:15]([C:16]([H:34])([H:35])[H:36])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '33\tsigma\t14\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1[C@@H](C(=O)C)[C@@](C)(Cc2ccccc2)[O-:10].[OH3+]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H]([c:22]2[cH-:23]ccc[c:21]2)C(=O)C.[OH3+] 10=20;20,21=21,22;22,23=23
1449

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@:15]([C:16]([H:34])([H:35])[H:36])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C:C CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2cc[cH:20][cH:21]c2)[O-:10].[OH3+]>>CC(=O)[C@H](c1ccccc1)[C@]2(Cc3c[cH-:21][cH:20](cc3)[O:10]2)C.[OH3+] 10=20;20,21=21
1449

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@:15]([C:16]([H:34])([H:35])[H:36])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tpi\t23\t2; 22\tpi\t21\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC(=O)[C@H](c1ccccc1)[C@@](C)(C[c:20]2[cH:21][cH:22][cH:23]cc2)[O-:10].[OH3+]>>[cH-:23]=cc=[c:20]1C[C@]([O:10]1)(C)[C@@H](c2ccccc2)C(=O)C.[cH:22]=[cH:21].[OH3+] 10=20;20,21=21,22;22,23=23
1449

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@:15]([C:16]([H:34])([H:35])[H:36])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10].[OH3+]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)[CH2-:21].[OH3+] 10=20;20,21=21
1449

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@:15]([C:16]([H:34])([H:35])[H:36])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t26\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH2:10]C(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-].[H:20][OH2+:21]>>[H+:11].[H:20][CH2:10]C(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-].[OH2:21] 10,11=10,20;20,21=21
1449

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@:15]([C:16]([H:34])([H:35])[H:36])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('4\tpi\t3\t2; 5\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH2+:21].C[C:11](=[O:10])[C@H:12]([c:13]1ccccc1)[C@@](C)(Cc2ccccc2)[O-]>>[H:20][O:10][C:11](=[C@@H:12][C@@](C)(Cc1ccccc1)[O-])C.c1cc[c+:13]cc1.[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
1449

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@:15]([C:16]([H:34])([H:35])[H:36])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tpi\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@H](c1ccc[cH:11][cH:10]1)[C@@](C)(Cc2ccccc2)[O-]>>[H:20][cH:10]=c(c=cc=[cH+:11])[C@@H](C(=O)C)[C@@](C)(Cc1ccccc1)[O-].[OH2:21] 10,11=10,20;20,21=21
1449

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@:15]([C:16]([H:34])([H:35])[H:36])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t5\t2; 3\tpi\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)[O-:10].[OH3+]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@:21](=[C:22](C)[O-:23])c2ccccc2.[OH3+] 10=20;20,21=21,22;22,23=23
1452

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@:15]([C:16]([H:34])([H:35])[H:36])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tsigma\t34\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@@](Cc1ccccc1)([C@H](c2ccccc2)C(=O)C)[O-:10].[OH3+]>>[H-:21].CC(=O)[C@@H](c1ccccc1)[C@@]2([CH2:20][O:10]2)Cc3ccccc3.[OH3+] 10=20;20,21=21
1452

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@:15]([C:16]([H:34])([H:35])[H:36])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tpi\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccc[cH:21][cH:20]2)[O-:10].[OH3+]>>[cH-:21]=cc=cc1[cH:20][O:10][C@@](C1)(C)[C@H](c2ccccc2)C(=O)C.[OH3+] 10=20;20,21=21
1452

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@:15]([C:16]([H:34])([H:35])[H:36])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tpi\t19\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccc[cH:20][cH:21]2)[O-:10].[OH3+]>>[cH-:21]=c1ccc[cH:20][O:10][C@@](C1)(C)[C@H](c2ccccc2)C(=O)C.[OH3+] 10=20;20,21=21
1452

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@:15]([C:16]([H:34])([H:35])[H:36])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '40\tsigma\t20\t2; 21\tpi\t22\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)C[C@](C)([C@H](c2ccccc2)C(=O)C)[O-:10].[OH3+]>>[H:20][O:10][C@](C)(Cc(=c[c:21]=[cH:22])c=[cH-:23])[C@H](c1ccccc1)C(=O)C.[OH3+] 10=20;20,21=21,22;22,23=23
1452

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@:15]([C:16]([H:34])([H:35])[H:36])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10].[OH3+]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)[CH2-:21].[OH3+] 10=20;20,21=21
1452

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@:15]([C:16]([H:34])([H:35])[H:36])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tpi\t9\t2; 5\tsigma\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H:12]([c:11]1[cH:10]cccc1)[C@@:13](C)(Cc2ccccc2)[O-]>>[H:20][cH:10]=cc=cc=[c:11]=[C@@H:12]C(=O)C.C[C@@+:13](Cc1ccccc1)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
1452

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@:15]([C:16]([H:34])([H:35])[H:36])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('15\tsigma\t17\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@@:10](C)([CH2:11]c2ccccc2)[O-]>>[H:20][C@@:10](C)([C@H](c1ccccc1)C(=O)C)[O-].[CH2+:11]c1ccccc1.[OH2:21] 10,11=10,20;20,21=21
1452

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@:15]([C:16]([H:34])([H:35])[H:36])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsigma\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH2:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@@:11](C)(Cc2ccccc2)[O-:10]>>[H:20][O-:10].CC(=O)[C@@H](c1ccccc1)[C@@+:11](C)Cc2ccccc2.[OH2:21] 10,11=10,20;20,21=21
1452

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:17]([H:37])([H:38])[C@:15]([C:16]([H:34])([H:35])[H:36])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:3](=[O:4])[C:2]([H:26])([H:27])[H:28])[O-:1])[H:43])[H:42].[H:10006][O+:10007]([H:10024])[H:10025].[H:6][O+:7]([H:24])[H:25]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10006\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10].[OH3+]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH3+].[OH2:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH2+:10].[H:20][OH2+:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-]>>[H+:11].[H:20][OH2+:10].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-].[OH2:21] 10,11=10,20;20,21=21
1454

---

[H:10014][C:10006]([H:10015])([H:10016])[C:10001](=[O:10002])[Cl:10007].[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[Cl:7].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O-:5].[Na+:8]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].CC(=O)Cl.C[C:20](=[O:21])Cl.[Na+]>>CC[O:10][C:20](C)([O-:21])Cl.CC(=O)Cl.[Na+] 10=20;20,21=21
n_O > π^*_C=O CC[O-].CC(=[O:10])Cl.C[C:20](=[O:21])Cl.[Na+]>>CC[O-].CC(=[O+:10][C:20](C)([O-:21])Cl)Cl.[Na+] 10=20;20,21=21
1457

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_C-Cl CCO[C@:20](C)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20]O[C@](C)([O-:10])Cl>>[CH3-:21].C[C@]1(O[CH2:20][O:10]1)Cl 10=20;20,21=21
1458

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@:20](C)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH:10](C)O[C@:20](C)([O-])[Cl:21]>>[H+:11].C[CH:10]1[C@:20](O1)(C)[O-].[Cl-:21] 10,11=10,20;20,21=21
1458

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t13\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@:20](C)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH2:10][C@@:20]([O-])(OCC)[Cl:21]>>[H+:11].CCO[C@:20](=[CH2:10])[O-].[Cl-:21] 10,11=10,20;20,21=21
1461

---

[H:10008][C:10004]([H:10009])([H:10010])[C:10005]([H:10011])([H:10012])[O:10006][C@@:10001]([C:10007]([H:10013])([H:10014])[H:10015])([O-:10002])[Cl:10003].[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-Cl CCO[C@@](C)([O-])Cl.CCO[C@@:20](C)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])C.CCO[C@@](C)([O-])Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_O-C CCO[C@@:21](C)([O-:20])Cl.CCO[C@@](C)([O-:10])Cl>>CCO[C@@-:21](C)Cl.CCO[C@@](C)([O:10][O-:20])Cl 10=20;20,21=21
1462

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t11\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CO[C@](C)([O-:10])OC(=O)C>>[H-:21].CC(=O)O[C@@]1(OC[CH2:20][O:10]1)C 10=20;20,21=21
1467

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CC[O:21][C@:20](C)([O-:10])OC(=O)C>>CC[O-:21].CC(=O)O[C@@:20](=[O:10])C 10=20;20,21=21
1467

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t7\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@:22]([O-:10])(OCC)[O:23]C(=O)C>>[H:20][O:10][C@:22](=[CH2:21])OCC.CC(=O)[O-:23] 10=20;20,21=21,22;22,23=23
1467

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CC[O:10][C@:20](C)([O-])[O:21]C(=O)C>>CC[O+:10]=[C@:20](C)[O-].CC(=O)[O-:21] 10=20;20,21=21
1467

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CCO[C@:20](C)([O-])[O:21]C(=[O:10])C>>CCO[C@@:20](C)([O-])[O+:10]=C(C)[O-:21] 10=20;20,21=21
1467

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@:20]([O-])(OCC)[O:21]C(=O)C>>[H:10][C@:20]([CH2+:11])([O-])OCC.CC(=O)[O-:21] 10,11=10,20;20,21=21
1467

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t11\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CO[C@@](C)([O-:10])OC(=O)C>>[H-:21].CC(=O)O[C@]1(OC[CH2:20][O:10]1)C 10=20;20,21=21
1473

---

[H:15][C:6]([H:16])([H:17])[C:1](=[O:2])[O:7][C:8]([H:18])([H:19])[H:20].[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[O-:5].[Na+:9]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])OC.[Na+]>>CC[O:10][C:20](C)([O-:21])OC.[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](C)[O-].C[C:20](=[O:21])OC.[Na+]>>[H+:11].C[CH:10]([C:20](C)([O-:21])OC)[O-].[Na+] 10,11=10,20;20,21=21
1476

---

[H:15][C:6]([H:16])([H:17])[C:1](=[O:2])[O:7][C:8]([H:18])([H:19])[H:20].[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[O-:5].[Na+:9]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])OC.[Na+]>>CC[O:10][C:20](C)([O-:21])OC.[Na+] 10=20;20,21=21
σ_O-C > π^*_C=O CC[O-].C[C:20](=[O:21])[O:10][CH3:11].[Na+]>>[CH3+:11].CC[O-].C[C:20](=[O:10])[O-:21].[Na+] 10,11=10,20;20,21=21
1476

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([O-:10])OC>>CC[O-:21].C[C@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_C-O C[CH2:20][O:21][C@](C)([O-:10])OC>>C[CH2:20][O:10][C@@](C)([O-:21])OC 10=20;20,21=21
1479

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t14\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([O-:10])OC>>CC[O-:21].C[C@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@@]([O-:10])(OC)OCC>>[H-:21].CCO[C@@]1([CH2:20][O:10]1)OC 10=20;20,21=21
1479

---

[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[O:6][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])O[CH:11]([H:10])C.CC[O-].[Na+]>>[H:20][H:10].CC[O-].C[CH+:11]O[C:22](=[CH2:21])[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1484

---

[H:10004][C:10003]([H:10012])([H:10013])[C:10001](=[O:10002])[O:10006][C:10007]([H:10014])([H:10015])[C:10008]([H:10016])([H:10017])[H:10018].[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[O:6][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)C.[Na+]>>[H:20][O:10]CC.CCOC(=O)C.CCO[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C(=O)OCC.[H:20][CH2:21][C:22](=[O:23])OCC.CC[O-].[Na+]>>[H:10][H:20].CC[O-].CCO[C:22](=[CH2:21])[O-:23].CCOC(=O)[CH2+:11].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1486

---

[H:10004][C:10003]([H:10012])([H:10013])[C:10001](=[O:10002])[O:10006][C:10007]([H:10014])([H:10015])[C:10008]([H:10016])([H:10017])[H:10018].[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[O:6][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)C.[Na+]>>[H:20][O:10]CC.CCOC(=O)C.CCO[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH2:10]C(=O)OCC.[H:20][CH2:21][C:22](=[O:23])OCC.CC[O-].[Na+]>>[H+:11].[H:20][CH2:10]C(=O)OCC.CC[O-].CCO[C:22](=[CH2:21])[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1486

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=O CC[O:12][C:11](=[CH2:10])[O-].C[C:20](=[O:21])OC>>CC[O+:12]=[C:11]([CH2:10][C:20](C)([O-:21])OC)[O-] 10,11=10,20;12=11;20,21=21
1487

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t15\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)OC(=O)C[C@](C)([O-:10])OC>>[H-:21].C[CH:20]1OC(=O)C[C@@]([O:10]1)(C)OC 10=20;20,21=21
1490

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2; 9\tsigma\t17\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]([C:21](=[O:20])OCC)[C@](C)([O-:10])OC>>[H-:23].CCO[C:21]1=[CH:22][C@@]([O:10][O:20]1)(C)OC 10=20;20,21=21,22;22,23=23
1490

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][CH2:10]OC(=O)C[C@:20](C)([O-])[O:21]C>>[CH3+:11].C[C@:20]1(CC(=O)O[CH2:10]1)[O-].C[O-:21] 10,11=10,20;20,21=21
1490

---

[H:10012][C:10004]([H:10013])([H:10014])[C:10005]([H:10015])([H:10016])[O:10006][C:10007](=[O:10008])[C:10009]([H:10017])([H:10018])[C@:10001]([C:10010]([H:10019])([H:10020])[H:10021])([O-:10002])[O:10003][C:10011]([H:10022])([H:10023])[H:10024].[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10009\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@](C)([O-])OC.CCOC(=O)C[C@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@:20](=[O:10])C.CCOC(=O)C[C@](C)([O-])OC.C[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CCOC(=O)[CH2:11][C@:10](C)([O-])OC.CCOC(=O)C[C@:20](C)([O-])[O:21]C>>CCOC(=O)[CH2+:11].CCOC(=O)C[C@:20](C)([C@@:10](C)([O-])OC)[O-].C[O-:21] 10,11=10,20;20,21=21
1492

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C CC[O-:10].CCOC(=O)C[C:21](=[O:20])C.[Na+]>>CCOC(=O)C[C-:21](C)[O:20][O:10]CC.[Na+] 10=20;20,21=21
1493

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].CCO[C:20](=[O:21])CC(=O)C.[Na+]>>CCO[C:20](CC(=O)C)([O-:21])[O:10]CC.[Na+] 10=20;20,21=21
1493

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t24\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C[O-:10].CCOC(=O)CC(=O)C.[Na+]>>[H-:21].CCOC(=O)CC(=O)C.[CH2:20]1C[O:10]1.[Na+] 10=20;20,21=21
1493

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '24\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C[O-:10].CCOC(=O)CC(=O)C.[Na+]>>[H:20][O:10]C[CH2-:21].CCOC(=O)CC(=O)C.[Na+] 10=20;20,21=21
1493

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:11](=O)[CH3:10])[C:22](=[O:23])OCC.CC[O-].[Na+]>>[H:20][CH3:10].CC[O-].CCO[C:22](=[CH:21][C+:11]=O)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1493

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])[O:10]CC.CC[O-].[Na+]>>[H:20][O+:10](CC)[C:22](=[CH:21]C(=O)C)[O-:23].CC[O-].[Na+] 10=20;20,21=21,22;22,23=23
1493

---

[H:21][C:11]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6](=[O:7])[O:8][C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)O[CH2:10][CH3:11].CC[O-].[Na+]>>[H:20][CH2:10]OC(=O)[CH:21]=[C:22](C)[O-:23].[CH3+:11].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1496

---

[H:21][C:11]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6](=[O:7])[O:8][C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10](C)OC(=O)[CH:21]([H:20])[C:22](=[O:23])C.CC[O-].[Na+]>>[H+:11].[H:20][CH:10](C)OC(=O)[CH:21]=[C:22](C)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1496

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C CC[O-:10].CCO[C:21](=[O:20])CC(=O)C.[Na+]>>CCO[C-:21](CC(=O)C)[O:20][O:10]CC.[Na+] 10=20;20,21=21
1498

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC[O-:10].CC[O:20][C:21](=O)CC(=O)C.[Na+]>>CC[O:20][O:10]CC.CC(=O)C[C-:21]=O.[Na+] 10=20;20,21=21
1498

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC[O-:10].C[CH2:21][O:20]C(=O)CC(=O)C.[Na+]>>C[CH2-:21].CC[O:10][O:20]C(=O)CC(=O)C.[Na+] 10=20;20,21=21
1498

---

[H:10021][C:10011]([H:10022])([H:10023])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10015])[C:10006](=[O:10007])[O:10008][C:10009]([H:10016])([H:10017])[C:10010]([H:10018])([H:10019])[H:10020].[H:21][C:11]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6](=[O:7])[O:8][C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10].CCOC(=O)CC(=O)C.[Na+]>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12]([C:11](=[O:10])C)C(=O)OCC.[H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-].[Na+]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C(=O)OCC)C.CC[O-].CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
1502

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t5\t2; 4\tsigma\t12\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])OC(=O)C[C@@](C)([O-:10])OC>>[H-:23].[H:20][O:10][C@](C)(CC(=O)O[CH:21]=[CH2:22])OC 10=20;20,21=21,22;22,23=23
1503

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t4\t2; 5\tsigma\t6\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23]C(=O)C[C@@](C)([O-:10])OC>>[H:20][O:10][C@](C)(CC(=O)[O-:23])OC.[CH2:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
1503

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_O-C CCOC(=O)C[C@@:21](C)([O-:10])[O:20]C>>CCOC(=O)C[C@@-:21](C)[O:10][O:20]C 10=20;20,21=21
1503

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t11\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]O[C@@](C)(CC(=O)OCC)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)OCC)O[CH2-:21] 10=20;20,21=21
1503

---

[H:10012][C:10004]([H:10013])([H:10014])[C:10005]([H:10015])([H:10016])[O:10006][C:10007](=[O:10008])[C:10009]([H:10017])([H:10018])[C@@:10001]([C:10010]([H:10019])([H:10020])[H:10021])([O-:10002])[O:10003][C:10011]([H:10022])([H:10023])[H:10024].[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10010\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@](C)([O-])OC.CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.CCOC(=O)C[C@@](C)([O-])OC.C[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CCOC(=O)C[C@@:10]([CH3:11])([O-])OC.CCOC(=O)C[C@@:20](C)([O-])[O:21]C>>[CH3+:11].CCOC(=O)C[C@@:20](C)([C@:10](CC(=O)OCC)([O-])OC)[O-].C[O-:21] 10,11=10,20;20,21=21
1505

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t5\t2; 4\tsigma\t9\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([O-:10])OC>>CC[O-:21].C[C@@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])O[C@@](C)([O-:10])OC>>[H-:23].[H:20][O:10][C@@](C)(OC)O[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
1506

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t6\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([O-:10])OC>>CC[O-:21].C[C@@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@]([O-:10])(OC)OCC>>[H:20][O:10][C@@]([CH2-:21])(OC)OCC 10=20;20,21=21
1506

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([O-:10])OC>>CC[O-:21].C[C@@:20](=[O:10])OC 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][CH2:11][O:21][C@@:20](C)([O-])OC>>[CH3:10][C@:20](C)([O-])OC.[CH2+:11][O-:21] 10,11=10,20;20,21=21
1506

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([O-:10])OC>>CC[O-:21].C[C@@:20](=[O:10])OC 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C)[O:21][C@@:20](C)([O-])OC>>[H+:11].C[CH:10]([C@:20](C)([O-])OC)[O-:21] 10,11=10,20;20,21=21
1506

---

[H:10009][C:10004]([H:10010])([H:10011])[C:10005]([H:10012])([H:10013])[O:10003][C@@:10001]([C:10006]([H:10014])([H:10015])[H:10016])([O-:10002])[O:10007][C:10008]([H:10017])([H:10018])[H:10019].[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](C)([O-])OC.CC[O:21][C@@:20](C)([O-:10])OC>>CC[O-:21].CCO[C@@](C)([O-])OC.C[C@@:20](=[O:10])OC 10=20;20,21=21
σ_C-C > σ^*_C-O CCO[C@@:10]([CH3:11])([O-])OC.CC[O:21][C@@:20](C)([O-])OC>>[CH3+:11].CC[O-:21].CCO[C@@:10]([C@:20](C)([O-])OC)([O-])OC 10,11=10,20;20,21=21
1508

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:6][C@@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[O:3][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([O-:10])[O:21]C>>CCO[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C[CH2:11][O:10][C@@:20](C)([O-])[O:21]C>>C[CH2+:11].C[C@@:20](=[O:10])[O-].C[O-:21] 10,11=10,20;20,21=21
1509

---

[H:21][C:9]([H:22])([H:23])[C:1](=[O:2])[O:8][C:7]([H:19])([H:20])[C:6]([H:16])([H:17])[H:18].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O-:5].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > π^*_C=O CC[O-:10].CCO[C:20](=[O:21])C.[Na+]>>CCO[C:20](C)([O-:21])[O:10]CC.[Na+] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20][O-:10].CCOC(=O)C.[Na+]>>[CH3-:21].CCOC(=O)C.[CH2:20]=[O:10].[Na+] 10=20;20,21=21
1511

---

[H:21][C:9]([H:22])([H:23])[C:1](=[O:2])[O:8][C:7]([H:19])([H:20])[C:6]([H:16])([H:17])[H:18].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O-:5].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > π^*_C=O CC[O-:10].CCO[C:20](=[O:21])C.[Na+]>>CCO[C:20](C)([O-:21])[O:10]CC.[Na+] 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].[CH3:21][CH2:20]OC(=O)C.[Na+]>>[CH3-:21].CC[O:10][CH2:20]OC(=O)C.[Na+] 10=20;20,21=21
1511

---

[H:21][C:9]([H:22])([H:23])[C:1](=[O:2])[O:8][C:7]([H:19])([H:20])[C:6]([H:16])([H:17])[H:18].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O-:5].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t9\t2')
n_O > π^*_C=O CC[O-:10].CCO[C:20](=[O:21])C.[Na+]>>CCO[C:20](C)([O-:21])[O:10]CC.[Na+] 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].CCO[C:20](=O)[CH3:21].[Na+]>>[CH3-:21].CCO[C:20](=O)[O:10]CC.[Na+] 10=20;20,21=21
1511

---

[H:21][C:9]([H:22])([H:23])[C:1](=[O:2])[O:8][C:7]([H:19])([H:20])[C:6]([H:16])([H:17])[H:18].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O-:5].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t14\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].CCO[C:20](=[O:21])C.[Na+]>>CCO[C:20](C)([O-:21])[O:10]CC.[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](C)[O-].CCO[C:20](=[O:21])C.[Na+]>>[H+:11].CCO[C:20](C)([CH:10](C)[O-])[O-:21].[Na+] 10,11=10,20;20,21=21
1511

---

[H:10010][C:10004]([H:10011])([H:10012])[C:10005]([H:10013])([H:10014])[O:10003][C@:10001]([C:10006]([H:10015])([H:10016])[H:10017])([O-:10002])[O:10007][C:10008]([H:10018])([H:10019])[C:10009]([H:10020])([H:10021])[H:10022].[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[O:3][C@:1]([C:6]([H:15])([H:16])[H:17])([O-:2])[O:7][C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](C)([O-])OCC.CC[O:21][C@:20](C)([O-:10])OCC>>CC[O-:21].CCO[C@@:20](=[O:10])C.CCO[C@](C)([O-])OCC 10=20;20,21=21
σ_O-C > σ^*_C-O CC[O:10][C@:11](C)([O-])OCC.CC[O:21][C@:20](C)([O-])OCC>>CC[O-:21].CCO[C@+:11](C)[O-].CC[O:10][C@@:20](C)([O-])OCC 10,11=10,20;20,21=21
1516

---

[H:26][C:7](=[C:8]([O-:9])[O:12][C:11]([H:24])([H:25])[C:10]([H:21])([H:22])[H:23])[H:27].[H:18][C:6]([H:19])([H:20])[C:1](=[O:2])[O:5][C:4]([H:16])([H:17])[C:3]([H:13])([H:14])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.CCO[C:11](=[CH2:10])[O-:12]>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OCC 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O [CH3:11][CH2:10]O[C:20](=[O:21])C.CCOC(=C)[O-]>>[CH3+:11].CCOC(=C)[O-].C[C:20]1([CH2:10]O1)[O-:21] 10,11=10,20;20,21=21
1521

---

[H:26][C:7](=[C:8]([O-:9])[O:12][C:11]([H:24])([H:25])[C:10]([H:21])([H:22])[H:23])[H:27].[H:10018][C:10006]([H:10019])([H:10020])[C:10001](=[O:10002])[O:10005][C:10004]([H:10016])([H:10017])[C:10003]([H:10013])([H:10014])[H:10015].[H:18][C:6]([H:19])([H:20])[C:1](=[O:2])[O:5][C:4]([H:16])([H:17])[C:3]([H:13])([H:14])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCOC(=O)C.CCO[C:20](=[O:21])C.CCO[C:11](=[CH2:10])[O-:12]>>CCOC(=O)C.CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OCC 10,11=10,20;12=11;20,21=21
n_O > π^*_C=O CCOC(=[O:10])C.CCO[C:20](=[O:21])C.CCOC(=C)[O-]>>CCOC(=[O+:10][C:20](C)([O-:21])OCC)C.CCOC(=C)[O-] 10=20;20,21=21
1523

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t5\t2; 3\tsigma\t1\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH:21](C)[O:22][C@:23](C)(CC(=O)OCC)[O-:10]>>[H:20][O:10][C@@-:23](C)CC(=O)OCC.C[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
1524

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t5\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O[C@](C)(CC(=O)OCC)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)OCC)O[CH-:21]C 10=20;20,21=21
1524

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10][C@@:20](CC(=O)OCC)([O-])[O:21]CC>>[H+:11].CC[O-:21].CCOC(=O)C[C@@:20](=[CH2:10])[O-] 10,11=10,20;20,21=21
1524

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
σ_C-C > σ^*_C-O CCO[C:10](=O)[CH2:11][C@:20](C)([O-])[O:21]CC>>CC[O-:21].CCO[C:10](=O)[C@@:20](C)([CH2+:11])[O-] 10,11=10,20;20,21=21
1524

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2; 10\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
n_O > π_O=C > σ^*_C-O CC[O:12][C:11](=[O:10])C[C@:20](C)([O-])[O:21]CC>>CC[O-:21].CC[O+:12]=[C:11]1C[C@@:20]([O:10]1)(C)[O-] 10,11=10,20;12=11;20,21=21
1524

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O CC[O-:10].C[CH2:20][O:21]C(=O)CC(=O)C.[Na+]>>C[CH2:20][O:10]CC.CC(=O)CC(=O)[O-:21].[Na+] 10=20;20,21=21
1527

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][CH2:21][O-:10].CCOC(=O)CC(=O)C.[Na+]>>CCOC(=O)CC(=O)C.[CH3:20][O:10][CH2-:21].[Na+] 10=20;20,21=21
1527

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '24\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C[O-:10].CCOC(=O)CC(=O)C.[Na+]>>[H:20][O:10]C[CH2-:21].CCOC(=O)CC(=O)C.[Na+] 10=20;20,21=21
1527

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[CH3:11][CH2:10][O-].[Na+]>>[H:20][CH2:10][O-].[CH3+:11].CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1527

---

[H:10016][C:10008]([H:10017])([H:10018])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10015])[C:10001](=[O:10002])[O:10009][C:10010]([H:10019])([H:10020])[C:10011]([H:10021])([H:10022])[H:10023].[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)CC(=O)C.[Na+]>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-].CCO[C:11](=O)[CH2:10]C(=O)C.[Na+]>>[H:20][CH2:10]C(=O)C.CC[O-].CCO[C+:11]=O.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1529

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C(=O)CC(=O)OCC.CC[O-:10].[Na+]>>[H-:21].CC[O:10][CH2:20]C(=O)CC(=O)OCC.[Na+] 10=20;20,21=21
1532

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:20][CH2:21]OC(=O)CC(=O)C.[Na+]>>CC[O:10][CH3:20].CC(=O)CC(=O)O[CH2-:21].[Na+] 10=20;20,21=21
1532

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])[O:10]CC.CC[O-].[Na+]>>[H:20][O+:10](CC)[C:22](=[CH:21]C(=O)C)[O-:23].CC[O-].[Na+] 10=20;20,21=21,22;22,23=23
1532

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])O[CH2:10][CH3:11].CC[O-].[Na+]>>[H:20][CH2:10]O[C:22](=[CH:21]C(=O)C)[O-:23].[CH3+:11].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1532

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[CH3:10][CH2:11][O-].[Na+]>>[H:20][CH3:10].CCO[C:22](=[CH:21]C(=O)C)[O-:23].[CH2+:11][O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1532

---

[H:21][C:11]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6](=[O:7])[O:8][C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.[CH3:10][CH2:11][O-].[Na+]>>[H:20][CH3:10].CCOC(=O)[CH:21]=[C:22](C)[O-:23].[CH2+:11][O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1535

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)C[C@@](C)([O-:10])O[CH2:21][CH3:20]>>CCOC(=O)C[C@@](C)([O:10][CH3:20])O[CH2-:21] 10=20;20,21=21
1537

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)C[C@@:21]([CH3:20])([O-:10])OCC>>CCO[C@@-:21](CC(=O)OCC)[O:10][CH3:20] 10=20;20,21=21
1537

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t21\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C(=O)OCC)[C@@](C)([O-:10])OCC>>[H-:21].CCOC(=O)[CH:20]1[C@]([O:10]1)(C)OCC 10=20;20,21=21
1537

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t5\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O[C@@](C)(CC(=O)OCC)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)OCC)O[CH-:21]C 10=20;20,21=21
1537

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]C[O:21][C@@:20](C)(CC(=O)OCC)[O-]>>[H:10][C@:20](C)(CC(=O)OCC)[O-].[CH2+:11]C[O-:21] 10,11=10,20;20,21=21
1537

---

[H:10025][C:10012]([H:10026])([H:10027])[C:10011]([H:10023])([H:10024])[O:10010][C:10008](=[O:10009])[C:10007]([H:10021])([H:10022])[C@@:10001]([C:10006]([H:10018])([H:10019])[H:10020])([O-:10002])[O:10003][C:10005]([H:10016])([H:10017])[C:10004]([H:10013])([H:10014])[H:10015].[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10007\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@](C)([O-])OCC.CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C.CCOC(=O)C[C@@](C)([O-])OCC 10=20;20,21=21
σ_C-C > σ^*_C-O CCOC(=O)[CH2:11][C@@:10](C)([O-])OCC.CCOC(=O)C[C@@:20](C)([O-])[O:21]CC>>CC[O-:21].CCOC(=O)[CH2+:11].CCOC(=O)C[C@@:20](C)([C@:10](C)([O-])OCC)[O-] 10,11=10,20;20,21=21
1539

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[O:3][C@@:1]([C:6]([H:15])([H:16])[H:17])([O-:2])[O:7][C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t5\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([O-:10])OCC>>CC[O-:21].CCO[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O[C@@](C)([O-:10])OCC>>[H:20][O:10][C@@](C)(OCC)O[CH-:21]C 10=20;20,21=21
1540

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[O:3][C@@:1]([C:6]([H:15])([H:16])[H:17])([O-:2])[O:7][C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([O-:10])OCC>>CC[O-:21].CCO[C@:20](=[O:10])C 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][CH2:11][O:21][C@@:20](C)([O-])OCC>>CCO[C@@:20]([CH3:10])(C)[O-].[CH2+:11][O-:21] 10,11=10,20;20,21=21
1540

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[O:3][C@@:1]([C:6]([H:15])([H:16])[H:17])([O-:2])[O:7][C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([O-:10])OCC>>CC[O-:21].CCO[C@:20](=[O:10])C 10=20;20,21=21
σ_C-C > σ^*_C-O CC[O:21][C@@:20](C)([O-])O[CH2:11][CH3:10]>>CC[O-:21].C[C@@:20]([CH3:10])([O-])O[CH2+:11] 10,11=10,20;20,21=21
1540

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[N:6]([H:13])[C:7]([H:14])([H:15])[H:16].[H:17][C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[O-:5].[Na+:10]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t9\t2; 8\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].CC(=O)NC.[Na+]>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].CC(=O)NC.[Na+] 10=20;20,21=21,22;22,23=23
1544

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[N:6]([H:13])[C:7]([H:14])([H:15])[H:16].[H:17][C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[O-:5].[Na+:10]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C[O-:10].CC(=O)NC.[Na+]>>[H:20][O:10]C[CH2-:21].CC(=O)NC.[Na+] 10=20;20,21=21
1544

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[N:6]([H:13])[C:7]([H:14])([H:15])[H:16].[H:17][C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[O-:5].[Na+:10]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_N-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[NH:10][CH3:11].CC[O-].[Na+]>>[H:20][NH:10][C:22](=[CH2:21])[O-:23].[CH3+:11].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1544

---

[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[N:6]([C:7]([H:14])([H:15])[H:16])[C:8]([H:17])([H:18])[H:19].[H:20][C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C(=O)N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)C(=O)[CH2-:21].[Na+] 10=20;20,21=21
1547

---

[H:15]/[C:6](=[C:7](/[H:14])\[C:3]([H:4])([H:12])[H:13])/[C:1](=[O:2])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 7\tpi\t6\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=C > π^*_C=O [H:20][CH2:21]/[CH:22]=[CH:23]/[C:24](=[O:25])C.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:24](=[CH:23][CH:22]=[CH2:21])[O-:25].[Na+] 10=20;20,21=21,22;22,23=23,24;24,25=25
n_O > σ^*_C-H [H:21][CH2:20]/C=C/C(=O)C.CC[O-:10].[Na+]>>[H-:21].CC[O:10][CH2:20]/C=C/C(=O)C.[Na+] 10=20;20,21=21
1550

---

[H:15]/[C:6](=[C:7](/[H:14])\[C:3]([H:4])([H:12])[H:13])/[C:1](=[O:2])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 7\tpi\t6\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t6\t2; 7\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=C > π^*_C=O [H:20][CH2:21]/[CH:22]=[CH:23]/[C:24](=[O:25])C.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:24](=[CH:23][CH:22]=[CH2:21])[O-:25].[Na+] 10=20;20,21=21,22;22,23=23,24;24,25=25
n_O > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=[CH:22]\[CH3:23])/C(=O)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH3-:23].CC(=O)[C:21]#[CH:22].[Na+] 10=20;20,21=21,22;22,23=23
1550

---

[H:15]/[C:6](=[C:7](/[H:14])\[C:3]([H:4])([H:12])[H:13])/[C:1](=[O:2])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 7\tpi\t6\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > σ^*_H-C > π^*_C=C > π^*_C=O [H:20][CH2:21]/[CH:22]=[CH:23]/[C:24](=[O:25])C.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:24](=[CH:23][CH:22]=[CH2:21])[O-:25].[Na+] 10=20;20,21=21,22;22,23=23,24;24,25=25
n_O > π^*_O=C CC[O-:10].C/C=C/[C:21](=[O:20])C.[Na+]>>CC[O:10][O:20][C-:21](C)/C=C/C.[Na+] 10=20;20,21=21
1550

---

[H:15]/[C:6](=[C:7](/[H:14])\[C:3]([H:4])([H:12])[H:13])/[C:1](=[O:2])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 7\tpi\t6\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 7\tpi\t6\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=C > π^*_C=O [H:20][CH2:21]/[CH:22]=[CH:23]/[C:24](=[O:25])C.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:24](=[CH:23][CH:22]=[CH2:21])[O-:25].[Na+] 10=20;20,21=21,22;22,23=23,24;24,25=25
σ_C-C > σ^*_H-C > π^*_C=C > π^*_C=O [H:20][CH2:21]/[CH:22]=[CH:23]/[C:24](=[O:25])C.[CH3:10][CH2:11][O-].[Na+]>>[H:20][CH3:10].C[C:24](=[CH:23][CH:22]=[CH2:21])[O-:25].[CH2+:11][O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23,24;24,25=25
1550

---

[H:26][C:12](=[C:11]([H:25])/[C:7](=[C:8](\[C:10]([H:21])([H:22])[H:23])/[O-:9])/[H:24])[H:27].[H:17]/[C:5](=[C:4](/[H:16])\[C:3]([H:13])([H:14])[H:15])/[C:1](=[O:2])[C:6]([H:18])([H:19])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2; 5\tpi\t4\t2')
n_O > π_C=C > π^*_C=O C/C=C/[C:20](=[O:21])C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>C/C=C/[C:20](C)([CH:10](C=C)[C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > π^*_C=C C/[CH:23]=[CH:22]/[C:21](=[O:20])C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>C[CH-:23][CH:22]=[C:21](C)[O:20][CH:10](C=C)[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21,22;22,23=23
1553

---

[H:26][C:12](=[C:11]([H:25])/[C:7](=[C:8](\[C:10]([H:21])([H:22])[H:23])/[O-:9])/[H:24])[H:27].[H:17]/[C:5](=[C:4](/[H:16])\[C:3]([H:13])([H:14])[H:15])/[C:1](=[O:2])[C:6]([H:18])([H:19])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '5\tsigma\t17\t2')
n_O > π_C=C > π^*_C=O C/C=C/[C:20](=[O:21])C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>C/C=C/[C:20](C)([CH:10](C=C)[C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21]/[C:20](=C\C)/C(=O)C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>[H-:21].C/C=[C:20](\[CH:10](C=C)[C:11](=[O:12])C)/C(=O)C 10,11=10,20;12=11;20,21=21
1553

---

[H:26][C:12](=[C:11]([H:25])/[C:7](=[C:8](\[C:10]([H:21])([H:22])[H:23])/[O-:9])/[H:24])[H:27].[H:17]/[C:5](=[C:4](/[H:16])\[C:3]([H:13])([H:14])[H:15])/[C:1](=[O:2])[C:6]([H:18])([H:19])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '18\tsigma\t6\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C/C=C/[C:20](=[O:21])C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>C/C=C/[C:20](C)([CH:10](C=C)[C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])/C=C/C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>[H:20][CH:10](C=C)[C:11](=[O:12])C.C/C=C/[C:22](=[CH2:21])[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
1553

---

[H:26][C:12](=[C:11]([H:25])/[C:7](=[C:8](\[C:10]([H:21])([H:22])[H:23])/[O-:9])/[H:24])[H:27].[H:17]/[C:5](=[C:4](/[H:16])\[C:3]([H:13])([H:14])[H:15])/[C:1](=[O:2])[C:6]([H:18])([H:19])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '11\tsigma\t25\t2')
n_O > π_C=C > π^*_C=O C/C=C/[C:20](=[O:21])C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>C/C=C/[C:20](C)([CH:10](C=C)[C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][C:20](=C)/[CH:10]=[C:11](\C)/[O-:12].C/C=C/C(=O)C>>[H-:21].C/C=C/C(=O)C.C[C:11](=[O:12])[CH:10]=[C:20]=C 10,11=10,20;12=11;20,21=21
1553

---

[H:26][C:12](=[C:11]([H:25])/[C:7](=[C:8](\[C:10]([H:21])([H:22])[H:23])/[O-:9])/[H:24])[H:27].[H:17]/[C:5](=[C:4](/[H:16])\[C:3]([H:13])([H:14])[H:15])/[C:1](=[O:2])[C:6]([H:18])([H:19])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '21\tsigma\t10\t2')
n_O > π_C=C > π^*_C=O C/C=C/[C:20](=[O:21])C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>C/C=C/[C:20](C)([CH:10](C=C)[C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH2:21]/[C:11](=[CH:10]\C=C)/[O-:12].C/C=C/C(=O)C>>[H:20][CH:10](C=C)[C:11](=[O:12])[CH2-:21].C/C=C/C(=O)C 10,11=10,20;12=11;20,21=21
1553

---

[H:26][C:12](=[C:11]([H:25])/[C:7](=[C:8](\[C:10]([H:21])([H:22])[H:23])/[O-:9])/[H:24])[H:27].[H:17]/[C:5](=[C:4](/[H:16])\[C:3]([H:13])([H:14])[H:15])/[C:1](=[O:2])[C:6]([H:18])([H:19])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t18\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C/C=C/[C:20](=[O:21])C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>C/C=C/[C:20](C)([CH:10](C=C)[C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10][C:20](=[O:21])/C=C/C.C/C(=C\C=C)/[O-]>>[H+:11].C/C=C/[C:20](=[CH2:10])[O-:21].C/C(=C\C=C)/[O-] 10,11=10,20;20,21=21
1553

---

[H:27][C:12](=[C:11]([H:26])[C@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C C/C=C/[C@:20](C)([C@H:21](C=C)C(=O)C)[O-:10].[OH3+]>>C/C=C/[C@:20](=[O:10])C.CC(=O)[C@H-:21]C=C.[OH3+] 10=20;20,21=21
1556

---

[H:27][C:12](=[C:11]([H:26])[C@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C C/C=C/[C@](C)([C@H:20]([CH:21]=C)C(=O)C)[O-:10].[OH3+]>>C/C=C/[C@@]1([C@@H:20]([O:10]1)C(=O)C)C.C=[CH-:21].[OH3+] 10=20;20,21=21
1556

---

[H:27][C:12](=[C:11]([H:26])[C@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tpi\t11\t2; 9\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-C C/C=C/[C@](C)([C@H:22]([CH:21]=[CH2:20])[C:23](=O)C)[O-:10].[OH3+]>>C/C=C/[C@@]1([C@H:22]=[CH:21][CH2:20][O:10]1)C.C[C-:23]=O.[OH3+] 10=20;20,21=21,22;22,23=23
1556

---

[H:27][C:12](=[C:11]([H:26])[C@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t11\t2; 9\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21](=C)[C@H:22]([C:23](=O)C)[C@@](C)(/C=C/C)[O-:10].[OH3+]>>[H:20][O:10][C@](C)(/C=C/C)[C@H:22]=[C:21]=C.C[C-:23]=O.[OH3+] 10=20;20,21=21,22;22,23=23
1556

---

[H:27][C:12](=[C:11]([H:26])[C@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '27\tsigma\t12\t2; 11\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[CH:22][C@H:23](C(=O)C)[C@@](C)(/C=C/C)[O-:10].[OH3+]>>[H:20][O:10][C@@](C)([C@H-:23]C(=O)C)/C=C/C.[CH:21]#[CH:22].[OH3+] 10=20;20,21=21,22;22,23=23
1556

---

[H:27][C:12](=[C:11]([H:26])[C@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '27\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]=C[C@H](C(=O)C)[C@@](C)(/C=C/C)[O-:10].[OH3+]>>[H:20][O:10][C@](C)(/C=C/C)[C@H](C=[CH-:21])C(=O)C.[OH3+] 10=20;20,21=21
1556

---

[H:19][C:7](=[C:6]([H:18])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=C CC[O-:10].C/C=C/[C@](C)([C@H]([CH:21]=[CH2:20])C(=O)C)O.[Na+]>>CC[O:10][CH2:20][CH-:21][C@H](C(=O)C)[C@@](C)(/C=C/C)O.[Na+] 10=20;20,21=21
1559

---

[H:19][C:7](=[C:6]([H:18])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].C/C=C/[C@](C)([C@H](C=C)[C:20](=[O:21])C)O.[Na+]>>CC[O:10][C:20](C)([C@@H](C=C)[C@@](C)(/C=C/C)O)[O-:21].[Na+] 10=20;20,21=21
1559

---

[H:19][C:7](=[C:6]([H:18])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t8\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@H](C=C)[C@@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@H](C=C)[C:22](=[CH2:21])[O-:23])O.[Na+] 10=20;20,21=21,22;22,23=23
1559

---

[H:19][C:7](=[C:6]([H:18])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C/C=C/[C@](C)([C@H](C=C)[C:21](=O)[CH3:20])O.[Na+]>>CC[O:10][CH3:20].C/C=C/[C@](C)([C@H](C=C)[C-:21]=O)O.[Na+] 10=20;20,21=21
1559

---

[H:19][C:7](=[C:6]([H:18])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t12\t2; 11\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=[CH:22]\[C@:23](C)([C@H](C=C)C(=O)C)O)/C.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:21]#[CH:22].C[C@@-:23]([C@H](C=C)C(=O)C)O.[Na+] 10=20;20,21=21,22;22,23=23
1559

---

[H:19][C:7](=[C:6]([H:18])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=C CC[O-:10].C/[CH:21]=[CH:20]/[C@](C)([C@H](C=C)C(=O)C)O.[Na+]>>CC[O:10][CH:20]([CH-:21]C)[C@](C)([C@H](C=C)C(=O)C)O.[Na+] 10=20;20,21=21
1559

---

[H:19][C:7](=[C:6]([H:18])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\ts\tNone\t0')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > p_Na CC[O-:10].C/C=C/[C@](C)([C@H](C=C)C(=O)C)O.[Na+:20]>>CC[O:10][Na:20].C/C=C/[C@](C)([C@H](C=C)C(=O)C)O 10=20
1559

---

[H:19][C:7](=[C:6]([H:18])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
π_C=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]([CH:11]=[CH2:10])([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-].[Na+]>>[H:20][CH2:10][CH+:11][C@:21](=[C:22](C)[O-:23])[C@@](C)(/C=C/C)O.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1559

---

[H:19][C:7](=[C:6]([H:18])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@:10]([CH3:11])(/C=C/C)O.CC[O-].[Na+]>>[H:20][C@:10](/C=C/C)([C@@:21](=[C:22](C)[O-:23])C=C)O.[CH3+:11].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1559

---

[H:19][C:7](=[C:6]([H:18])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tpi\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
π_C=C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/[CH:10]=[CH:11]/C)O.CC[O-].[Na+]>>[H:20][CH:10]([CH+:11]C)[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1559

---

[H:27][C:12](=[C:11]([H:26])[C@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C C/C=[CH:20]/[C@@:21](C)([C@H](C=C)C(=O)C)[O-:10].[OH3+]>>C/C=[CH:20]/[O:10][C@-:21](C)[C@H](C=C)C(=O)C.[OH3+] 10=20;20,21=21
1562

---

[H:27][C:12](=[C:11]([H:26])[C@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20](C=C)(C(=O)C)[C@](C)(/C=C/C)[O-:10].[OH3+]>>[H-:21].C/C=C/[C@]1([C@@:20]([O:10]1)(C=C)C(=O)C)C.[OH3+] 10=20;20,21=21
1562

---

[H:27][C:12](=[C:11]([H:26])[C@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tpi\t11\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-H [H:23][C@@:22]([CH:21]=[CH2:20])(C(=O)C)[C@](C)(/C=C/C)[O-:10].[OH3+]>>[H-:23].C/C=C/[C@]1([C@:22](=[CH:21][CH2:20][O:10]1)C(=O)C)C.[OH3+] 10=20;20,21=21,22;22,23=23
1562

---

[H:27][C:12](=[C:11]([H:26])[C@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:10006][O+:10007]([H:10016])[H:10017].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10006\tsigma\t10007\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:10].[OH3+]>>[H:20][O:10][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH3+].[OH2:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH2+:11].[H:20][OH2+:21].C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-]>>[H:10][H:20].C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-].[OH2:21].[OH2+2:11] 10,11=10,20;20,21=21
1564

---

[H:19][C:7](=[C:6]([H:18])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tpi\t11\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=C > σ^*_C-C CC[O-:10].C/[CH:20]=[CH:21]/[C@@:22]([CH3:23])([C@H](C=C)C(=O)C)O.[Na+]>>[CH3-:23].CC[O:10][CH:20](C)[CH:21]=[C@:22]([C@H](C=C)C(=O)C)O.[Na+] 10=20;20,21=21,22;22,23=23
1565

---

[H:19][C:7](=[C:6]([H:18])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t28\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21]/[C:20](=C\[C@@](C)([C@H](C=C)C(=O)C)O)/C.CC[O-:10].[Na+]>>[H-:21].CC[O:10]/[C:20](=C\[C@@](C)([C@H](C=C)C(=O)C)O)/C.[Na+] 10=20;20,21=21
1565

---

[H:19][C:7](=[C:6]([H:18])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
π_C=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]([CH:11]=[CH2:10])([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-].[Na+]>>[H:20][CH2:10][CH+:11][C@:21](=[C:22](C)[O-:23])[C@](C)(/C=C/C)O.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1565

---

[H:19][C:7](=[C:6]([H:18])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@:11](C)(/[CH:10]=C/C)O.CC[O-].[Na+]>>[H]/[C:10](=C/C)/[H:20].CC[O-].C[C:22](=[C@@:21](C=C)[C@@+:11](C)O)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1565

---

[H:19][C:7](=[C:6]([H:18])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('28\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10]/[C:11](=C\[C@@](C)([C@:21]([H:20])(C=C)[C:22](=[O:23])C)O)/C.CC[O-].[Na+]>>[H:20][H:10].CC[O-].C/[C+:11]=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10,11=10,20;20,21=21,22;22,23=23
1565

---

[H:19][C:7](=[C:6]([H:18])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('32\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)[O:11][H:10].CC[O-].[Na+]>>[H:20][H:10].CC[O-].C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)[O+:11].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1565

---

[H:27][C:12](=[C:11]([H:26])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C C/C=C/[C@](C)([C@@H:21]([CH:20]=C)C(=O)C)[O-:10].[OH3+]>>C/C=C/[C@](C)([C@@H-:21]C(=O)C)[O:10][CH:20]=C.[OH3+] 10=20;20,21=21
1568

---

[H:27][C:12](=[C:11]([H:26])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t29\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=O)[C@H](C=C)[C@@](C)(/C=C/C)[O-:10].[OH3+]>>[H-:21].C/C=C/[C@@]1([C@H](C(=O)[CH2:20][O:10]1)C=C)C.[OH3+] 10=20;20,21=21
1568

---

[H:27][C:12](=[C:11]([H:26])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t18\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH2:10]/C=C/[C@](C)([C@@H](C=C)C(=O)C)[O-].[H:20][OH2+:21]>>[H+:11].[H:20][CH2:10]/C=C/[C@](C)([C@@H](C=C)C(=O)C)[O-].[OH2:21] 10,11=10,20;20,21=21
1568

---

[H:27][C:12](=[C:11]([H:26])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tpi\t4\t2; 5\tsigma\t1\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-O > π_C=C > σ^*_H-O [H:20][OH2+:21].C/[CH:10]=[CH:11]/[C@:12](C)([C@@H](C=C)C(=O)C)[O-:13]>>[H:20][CH:10](C)[CH:11]=[C@:12](C)[C@@H](C=C)C(=O)C.[OH2:21].[O:13] 10,11=10,20;12,13=11,12;20,21=21
1568

---

[H:27][C:12](=[C:11]([H:26])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@](C)([C@@H:10](C=C)[C:11](=O)C)[O-]>>[H][C@@:10]([H:20])(C=C)[C@@](C)(/C=C/C)[O-].C[C+:11]=O.[OH2:21] 10,11=10,20;20,21=21
1568

---

[H:27][C:12](=[C:11]([H:26])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('13\tpi\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@](C)([C@@H](C=C)[C:10](=[O:11])C)[O-]>>[H:20][C:10](C)([C@H](C=C)[C@@](C)(/C=C/C)[O-])[O+:11].[OH2:21] 10,11=10,20;20,21=21
1568

---

[H:19][C:7](=[C:6]([H:18])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=C CC[O-:10].C/C=C/[C@](C)([C@@H]([CH:21]=[CH2:20])C(=O)C)O.[Na+]>>CC[O:10][CH2:20][CH-:21][C@@H](C(=O)C)[C@@](C)(/C=C/C)O.[Na+] 10=20;20,21=21
1571

---

[H:19][C:7](=[C:6]([H:18])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '32\tsigma\t14\t2; 9\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@:22](C)(/[CH:23]=C/C)[C@@H](C=C)C(=O)C.CC[O-:10].[Na+]>>[H]/[C-:23]=C/C.[H:20][O:10]CC.CC(=O)[C@H](C=C)[C@@:22](=[O:21])C.[Na+] 10=20;20,21=21,22;22,23=23
1571

---

[H:19][C:7](=[C:6]([H:18])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C/C=[CH:20]/[C@:21](C)([C@@H](C=C)C(=O)C)O.[Na+]>>CC[O:10]/[CH:20]=C/C.C[C@@-:21]([C@@H](C=C)C(=O)C)O.[Na+] 10=20;20,21=21
1571

---

[H:19][C:7](=[C:6]([H:18])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('21\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11][C:22](=[O:23])[C@:21]([H:20])(C=C)[C@@](C)(/C=C/C)O.CC[O-].[Na+]>>[H:20][H:10].CC[O-].C/C=C/[C@](C)([C@:21](=[C:22]([CH2+:11])[O-:23])C=C)O.[Na+] 10,11=10,20;20,21=21,22;22,23=23
1571

---

[H:27][C:12](=[C:11]([H:26])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2; 5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](C=C)(C(=O)C)[C@:22](C)(/[CH:23]=C/C)[O-:10].[OH3+]>>[H]/[C-:23]=C/C.[H:20][O:10][C@@:22](=[C@@:21](C=C)C(=O)C)C.[OH3+] 10=20;20,21=21,22;22,23=23
1574

---

[H:27][C:12](=[C:11]([H:26])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C C/C=C/[C@@:20](C)([C@@H:21](C=C)C(=O)C)[O-:10].[OH3+]>>C/C=C/[C@@:20](=[O:10])C.CC(=O)[C@@H-:21]C=C.[OH3+] 10=20;20,21=21
1574

---

[H:27][C:12](=[C:11]([H:26])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C C/C=C/[C@@:21](C)([C@@H:20](C=C)C(=O)C)[O-:10].[OH3+]>>C/C=C/[C@@-:21](C)[O:10][C@H:20](C=C)C(=O)C.[OH3+] 10=20;20,21=21
1574

---

[H:27][C:12](=[C:11]([H:26])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tpi\t13\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][C@:22](C=C)([C:21](=[O:20])C)[C@](C)(/C=C/C)[O-:10].[OH3+]>>[H-:23].C/C=C/[C@]1([C@:22](=[C:21]([O:20][O:10]1)C)C=C)C.[OH3+] 10=20;20,21=21,22;22,23=23
1574

---

[H:27][C:12](=[C:11]([H:26])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t11\t2; 9\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21](=C)[C@@H:22]([C:23](=O)C)[C@](C)(/C=C/C)[O-:10].[OH3+]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H:22]=[C:21]=C.C[C-:23]=O.[OH3+] 10=20;20,21=21,22;22,23=23
1574

---

[H:27][C:12](=[C:11]([H:26])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21](C=C)(C(=O)C)[C@](C)(/C=C/C)[O-:10].[OH3+]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@-:21](C=C)C(=O)C.[OH3+] 10=20;20,21=21
1574

---

[H:27][C:12](=[C:11]([H:26])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C C/C=C/[C@@](C)([C@@H:21](C=C)[C:20](=O)C)[O-:10].[OH3+]>>C/C=C/[C@@](C)([C@@H-:21]C=C)[O:10][C:20](=O)C.[OH3+] 10=20;20,21=21
1574

---

[H:27][C:12](=[C:11]([H:26])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:29])([H:30])[H:31])[C@@:5](/[C:4](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[H:22])([C:8]([H:23])([H:24])[H:25])[O-:1])[H:28].[H:6][O+:7]([H:16])[H:17]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('21\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10]/[C:11](=C\[C@@](C)([C@@H](C=C)C(=O)C)[O-])/C.[H:20][OH2+:21]>>[H:10][H:20].C/[C+:11]=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-].[OH2:21] 10,11=10,20;20,21=21
1574

---

[H:19][C:7](=[C:6]([H:18])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C/C=C/[C@@](C)([C@@H:21]([CH:20]=C)C(=O)C)O.[Na+]>>CC[O:10][CH:20]=C.C/C=C/[C@@](C)([C@@H-:21]C(=O)C)O.[Na+] 10=20;20,21=21
1577

---

[H:19][C:7](=[C:6]([H:18])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '24\tsigma\t10\t2; 9\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@:22](/C=C/C)([C@@H](C=C)C(=O)C)[OH:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@:22](=[CH2:21])[C@@H](C=C)C(=O)C.[OH-:23].[Na+] 10=20;20,21=21,22;22,23=23
1577

---

[H:19][C:7](=[C:6]([H:18])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:20]/[CH:21]=C/[C@@](C)([C@@H](C=C)C(=O)C)O.[Na+]>>[H]/[C-:21]=C/[C@@](C)([C@@H](C=C)C(=O)C)O.CC[O:10][CH3:20].[Na+] 10=20;20,21=21
1577

---

[H:19][C:7](=[C:6]([H:18])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t29\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]/C=C/[C@@](C)([C@@H](C=C)C(=O)C)O.CC[O-:10].[Na+]>>[H-:21].CC[O:10][CH2:20]/C=C/[C@@](C)([C@@H](C=C)C(=O)C)O.[Na+] 10=20;20,21=21
1577

---

[H:19][C:7](=[C:6]([H:18])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C(=O)[C@H](C=C)[C@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@@H](C=C)C(=O)[CH2-:21])O.[Na+] 10=20;20,21=21
1577

---

[H:19][C:7](=[C:6]([H:18])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
π_C=C > σ^*_H-C > π^*_C=O [H:20][C@:21]([CH:11]=[CH2:10])([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-].[Na+]>>[H:20][CH2:10][CH+:11][C@@:21](=[C:22](C)[O-:23])[C@](C)(/C=C/C)O.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1577

---

[H:19][C:7](=[C:6]([H:18])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tpi\t11\t2; 9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@:12]([CH3:13])(/[CH:11]=[CH:10]/C)O.CC[O-].[Na+]>>[H:20][CH:10](C)[CH:11]=[C@:12]([C@:21](=[C:22](C)[O-:23])C=C)O.[CH3+:13].CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
1577

---

[H:19][C:7](=[C:6]([H:18])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@:11](C)(/C=C/C)[OH:10].CC[O-].[Na+]>>[H:20][OH:10].CC[O-].C/C=C/[C@@+:11](C)[C@:21](=[C:22](C)[O-:23])C=C.[Na+] 10,11=10,20;20,21=21,22;22,23=23
1577

---

[H:19][C:7](=[C:6]([H:18])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)[OH:10].CC[O-].[Na+]>>[H:20][OH+:10][C@@](C)(/C=C/C)[C@:21](=[C:22](C)[O-:23])C=C.CC[O-].[Na+] 10=20;20,21=21,22;22,23=23
1577

---

[H:19][C:7](=[C:6]([H:18])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:21])([H:22])[H:23])[C@@:9](/[C:11](=[C:12](\[H:28])/[C:13]([H:29])([H:30])[H:31])/[H:27])([C:10]([H:24])([H:25])[H:26])[O:14][H:32])[H:20].[H:10033][C:10015]([H:10034])([H:10035])[C:10016]([H:10036])([H:10037])[O-:10005].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([H:37])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10016\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC[O-].C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C C[CH2:21][O-:20].CC[O-:10].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)O.[Na+]>>C[CH2-:21].CC[O:10][O-:20].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)O.[Na+] 10=20;20,21=21
1578

---

[H:11][C:1]([H:12])([H:13])[C:3]([H:4])([H:10])[C:2]#[N:6].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5].[Na+:9]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C [H:20][CH:21](C)C#N.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH-:21]C#N.[Na+] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20]C#N.CC[O-:10].[Na+]>>[CH3-:21].CC[O:10][CH2:20]C#N.[Na+] 10=20;20,21=21
1580

---

[H:11][C:1]([H:12])([H:13])[C:3]([H:4])([H:10])[C:2]#[N:6].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5].[Na+:9]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('6\tsp\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C)C#N.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH-:21]C#N.[Na+] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21](C)C#[N:10].CC[O-].[Na+]>>[H:20][N+:10]#C[CH-:21]C.CC[O-].[Na+] 10=20;20,21=21
1580

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[C:15]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].CC(=O)CC(=O)Cc1ccc[cH:20][cH:21]1.[Na+]>>[cH-:21]=c(c=cc=[cH:20][O:10]CC)CC(=O)CC(=O)C.[Na+] 10=20;20,21=21
1586

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[C:15]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tpi\t9\t2; 8\tsigma\t20\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > π_C-C > σ^*_H-C > π^*_C=O [H:13][CH:12]([c:11]1[cH:10]cccc1)C(=O)[CH:21]([H:20])[C:22](=[O:23])C.CC[O-].[Na+]>>[H+:13].[H:20][cH:10]=cc=cc=[c:11]=[CH:12]C(=O)[CH:21]=[C:22](C)[O-:23].CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
1586

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[C:15]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1c[cH:10][cH:11]cc1.CC[O-].[Na+]>>[H:20][cH:10]=cc(=cc=[cH+:11])CC(=O)[CH:21]=[C:22](C)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1586

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[C:15]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tpi\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)C[c:11]1[cH:10]cccc1.CC[O-].[Na+]>>[H:20][cH:10]=cc=cc=[c+:11]CC(=O)[CH:21]=[C:22](C)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1586

---

[H:10027][c:10013]1[c:10014]([c:10015]([c:10010]([c:10011]([c:10012]1[H:10026])[H:10025])[C:10009]([H:10023])([H:10024])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10019])[C:10006](=[O:10007])[C:10008]([H:10020])([H:10021])[H:10022])[H:10029])[H:10028].[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC[O-:10].CC(=O)CC(=O)Cc1ccccc1.[Na+]>>[H:20][O:10]CC.CC(=O)CC(=O)Cc1ccccc1.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC[O-].C[C:13](=O)[CH2:12][C:11](=[O:10])Cc1ccccc1.[Na+]>>[H:20][O:10][C:11](=[CH2:12])Cc1ccccc1.CC[O-].C[C+:13]=O.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
1590

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[C:15]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C:21](=O)[CH2:20]C(=O)Cc1ccccc1.[Na+]>>CC[O:10][CH2:20]C(=O)Cc1ccccc1.C[C-:21]=O.[Na+] 10=20;20,21=21
1591

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[C:15]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 6\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](C(=O)C)[C:22](=O)[CH2:23]c1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(=O)[CH:21]=[C:22]=O.[CH2-:23]c1ccccc1.[Na+] 10=20;20,21=21,22;22,23=23
1591

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[C:15]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tpi\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].CC(=O)CC(=O)Cc1ccc[cH:21][cH:20]1.[Na+]>>[cH-:21]=cc=cc(=[cH:20][O:10]CC)CC(=O)CC(=O)C.[Na+] 10=20;20,21=21
1591

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[C:15]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:20][C:21](=O)CC(=O)Cc1ccccc1.[Na+]>>CC[O:10][CH3:20].c1ccc(cc1)CC(=O)C[C-:21]=O.[Na+] 10=20;20,21=21
1591

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[C:15]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][CH2:21][O-:10].CC(=O)CC(=O)Cc1ccccc1.[Na+]>>CC(=O)CC(=O)Cc1ccccc1.[CH3:20][O:10][CH2-:21].[Na+] 10=20;20,21=21
1591

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[C:15]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('24\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1ccc(cc1)CC(=O)[CH:21]([H:20])[C:22](=[O:23])C.CC[O-].[Na+]>>[H:10][H:20].CC[O-].C[C:22](=[CH:21]C(=O)Cc1cc[c+:11]cc1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1591

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2; 8\tsigma\t20\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH2:12][C:11](=[O:10])[CH:21]([H:20])[C:22](=[O:23])Cc1ccccc1.CC[O-].[Na+]>>[H+:13].[H:20][O:10][C:11](=[CH2:12])[CH:21]=[C:22](Cc1ccccc1)[O-:23].CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
1594

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.[CH3:10][CH2:11][O-].[Na+]>>[H:20][CH3:10].CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[CH2+:11][O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1594

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.[CH3:11][CH2:10][O-].[Na+]>>[H:20][CH2:10][O-].[CH3+:11].CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1594

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.C[CH2:11][O-:10].[Na+]>>[H:20][O-:10].C[CH2+:11].CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1594

---

[H:10027][c:10013]1[c:10014]([c:10015]([c:10010]([c:10011]([c:10012]1[H:10026])[H:10025])[C:10009]([H:10023])([H:10024])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10019])[C:10006](=[O:10007])[C:10008]([H:10020])([H:10021])[H:10022])[H:10029])[H:10028].[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC[O-:10].CC(=O)CC(=O)Cc1ccccc1.[Na+]>>[H:20][O:10]CC.CC(=O)CC(=O)Cc1ccccc1.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10](C(=O)C)C(=O)Cc1ccccc1.[H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC[O-].[Na+]>>[H+:11].[H:20][CH:10](C(=O)C)C(=O)Cc1ccccc1.CC[O-].CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1595

---

[H:23][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:24])[H:25])[C:12]([H:28])([H:29])[C:13](=[O:14])[C:15]([H:30])([H:31])[C:1](=[O:2])[Cl:16])[H:26])[H:27].[H:18][C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tpi\t11\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])Cl.[Na+] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC[O-:10].[cH:22]1[cH:23]cc([cH:20][cH:21]1)CC(=O)CC(=O)Cl.[Na+]>>[cH-:23]=cc(=[cH:20][O:10]CC)CC(=O)CC(=O)Cl.[cH:22]=[cH:21].[Na+] 10=20;20,21=21,22;22,23=23
1596

---

[H:23][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:24])[H:25])[C:12]([H:28])([H:29])[C:13](=[O:14])[C:15]([H:30])([H:31])[C:1](=[O:2])[Cl:16])[H:26])[H:27].[H:18][C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t11\t2; 6\tsigma\t7\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])Cl.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)CC(=O)CC(=O)Cl.CC[O-:10].[Na+]>>[H:20][O:10]CC.[cH-:23]1[cH:22][c:21]cc(c1)CC(=O)CC(=O)Cl.[Na+] 10=20;20,21=21,22;22,23=23
1596

---

[H:23][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:24])[H:25])[C:12]([H:28])([H:29])[C:13](=[O:14])[C:15]([H:30])([H:31])[C:1](=[O:2])[Cl:16])[H:26])[H:27].[H:18][C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t11\t2; 6\tsigma\t23\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])Cl.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][c:22]1ccc(c[c:21]1[H:20])CC(=O)CC(=O)Cl.CC[O-:10].[Na+]>>[H-:23].[H:20][O:10]CC.c1cc(c[c:21][c:22]1)CC(=O)CC(=O)Cl.[Na+] 10=20;20,21=21,22;22,23=23
1596

---

[H:23][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:24])[H:25])[C:12]([H:28])([H:29])[C:13](=[O:14])[C:15]([H:30])([H:31])[C:1](=[O:2])[Cl:16])[H:26])[H:27].[H:18][C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t6\t2; 7\tpi\t8\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])Cl.[Na+] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC[O-:10].[cH:21]1[cH:20]cc([cH:23][cH:22]1)CC(=O)CC(=O)Cl.[Na+]>>[cH-:23]=c(c=[cH:20][O:10]CC)CC(=O)CC(=O)Cl.[cH:21]=[cH:22].[Na+] 10=20;20,21=21,22;22,23=23
1596

---

[H:23][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:24])[H:25])[C:12]([H:28])([H:29])[C:13](=[O:14])[C:15]([H:30])([H:31])[C:1](=[O:2])[Cl:16])[H:26])[H:27].[H:18][C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t8\t2; 9\tsigma\t12\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])Cl.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[CH2:23]C(=O)CC(=O)Cl.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2-:23]C(=O)CC(=O)Cl.c1cc[c:22][c:21]c1.[Na+] 10=20;20,21=21,22;22,23=23
1596

---

[H:23][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:24])[H:25])[C:12]([H:28])([H:29])[C:13](=[O:14])[C:15]([H:30])([H:31])[C:1](=[O:2])[Cl:16])[H:26])[H:27].[H:18][C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '30\tsigma\t15\t2; 13\tpi\t14\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])Cl.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
1596

---

[H:23][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:24])[H:25])[C:12]([H:28])([H:29])[C:13](=[O:14])[C:15]([H:30])([H:31])[C:1](=[O:2])[Cl:16])[H:26])[H:27].[H:18][C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t15\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])Cl.[Na+] 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].c1ccc(cc1)C[C:20](=O)[CH2:21]C(=O)Cl.[Na+]>>CC[O:10][C:20](=O)Cc1ccccc1.[CH2-:21]C(=O)Cl.[Na+] 10=20;20,21=21
1596

---

[H:23][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:24])[H:25])[C:12]([H:28])([H:29])[C:13](=[O:14])[C:15]([H:30])([H:31])[C:1](=[O:2])[Cl:16])[H:26])[H:27].[H:18][C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tpi\t11\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])Cl.[Na+] 10=20;20,21=21
π_C-C > π^*_C=O CC[O-].[cH:10]1[cH:11]cc(cc1)CC(=O)C[C:20](=[O:21])Cl.[Na+]>>[cH+:11]=cc1cc[cH:10][C:20](CC(=O)C1)([O-:21])Cl.CC[O-].[Na+] 10,11=10,20;20,21=21
1596

---

[H:23][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:24])[H:25])[C:12]([H:28])([H:29])[C:13](=[O:14])[C:15]([H:30])([H:31])[C:1](=[O:2])[Cl:16])[H:26])[H:27].[H:18][C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tpi\t6\t2; 7\tpi\t8\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])Cl.[Na+] 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O CC[O-].[cH:11]1[cH:10]cc([cH:13][cH:12]1)CC(=O)C[C:20](=[O:21])Cl.[Na+]>>[cH:11]=[cH:12].[cH+:13]=c1c[cH:10][C:20](CC(=O)C1)([O-:21])Cl.CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21
1596

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tpi\t11\t2; 10\tsigma\t8\t2')
n_O > σ^*_C-Cl CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C CCO[C@](C[C:23](=O)[CH2:22][c:21]1[cH:20]cccc1)([O-:10])Cl>>CCO[C@](C[C-:23]=O)([O:10][cH:20]=cc=cc=[c:21]=[CH2:22])Cl 10=20;20,21=21,22;22,23=23
1599

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t24\t2')
n_O > σ^*_C-Cl CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](c1ccccc1)C(=O)C[C@]([O-:10])(OCC)Cl>>[H-:21].CCO[C@@]1(CC(=O)[CH:20]([O:10]1)c2ccccc2)Cl 10=20;20,21=21
1599

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2; 10\tsigma\t24\t2')
n_O > σ^*_C-Cl CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22](c1ccccc1)[C:21](=[O:20])C[C@]([O-:10])(OCC)Cl>>[H-:23].CCO[C@@]1(C[C:21](=[CH:22]c2ccccc2)[O:20][O:10]1)Cl 10=20;20,21=21,22;22,23=23
1599

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '29\tsigma\t15\t2; 14\tsigma\t13\t2')
n_O > σ^*_C-Cl CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)CC(=O)C[C@]([O-:10])(OCC)Cl>>[H:20][O:10][C@@](CC(=O)Cc1c[cH-:23][cH:22][c:21]c1)(OCC)Cl 10=20;20,21=21,22;22,23=23
1599

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tpi\t11\t2')
n_O > σ^*_C-Cl CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C CCO[C@](CC(=O)C[c:21]1[cH:20]cccc1)([O-:10])Cl>>CCO[C@@]1(CC(=O)C[c-:21]cccc[cH:20][O:10]1)Cl 10=20;20,21=21
1599

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t4\t2')
n_O > σ^*_C-Cl CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]CO[C@](CC(=O)Cc1ccccc1)([O-:10])Cl>>[H:20][O:10][C@@](CC(=O)Cc1ccccc1)(OC[CH2-:21])Cl 10=20;20,21=21
1599

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
σ_O-C > σ^*_C-Cl C[CH2:11][O:10][C@:20](CC(=O)Cc1ccccc1)([O-])[Cl:21]>>C[CH2+:11].c1ccc(cc1)CC(=O)C[C@:20](=[O:10])[O-].[Cl-:21] 10,11=10,20;20,21=21
1599

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t24\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH:10](c1ccccc1)C(=O)C[C@:20]([O-])(OCC)[Cl:21]>>[H+:11].CCO[C@@:20]1(CC(=O)[CH:10]1c2ccccc2)[O-].[Cl-:21] 10,11=10,20;20,21=21
1599

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tsigma\t26\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][c:10]1ccccc1CC(=O)C[C@:20]([O-])(OCC)[Cl:21]>>[H+:11].CCO[C@@:20]1(CC(=O)Cc2[c:10]1cccc2)[O-].[Cl-:21] 10,11=10,20;20,21=21
1599

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('26\tsigma\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][c:11]1ccccc1CC(=O)C[C@:20]([O-])(OCC)[Cl:21]>>[H:10][C@:20](CC(=O)Cc1cccc[c+:11]1)([O-])OCC.[Cl-:21] 10,11=10,20;20,21=21
1599

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > σ^*_C-Cl CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][CH:21]([c:22]1cccc[cH:23]1)C(=O)C[C@@]([O-:10])(OCC)Cl>>[H:20][O:10][C@](CC(=O)[CH:21]=[c:22]1[cH-:23]cccc1)(OCC)Cl 10=20;20,21=21,22;22,23=23
1602

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '30\tsigma\t16\t2; 11\tsigma\t12\t2')
n_O > σ^*_C-Cl CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1CC(=O)C[C@@]([O-:10])(OCC)Cl>>[H:20][O:10][C@](CC(=O)C[c:22]1[cH-:23]ccc[c:21]1)(OCC)Cl 10=20;20,21=21,22;22,23=23
1602

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tpi\t13\t2')
n_O > σ^*_C-Cl CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C CCO[C@@](CC(=O)Cc1ccc[cH:21][cH:20]1)([O-:10])Cl>>[cH-:21]=cc=cc1[cH:20][O:10][C@](CC(=O)C1)(OCC)Cl 10=20;20,21=21
1602

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t28\t2')
n_O > σ^*_C-Cl CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1)CC(=O)C[C@@]([O-:10])(OCC)Cl>>[H-:21].CCO[C@]1(CC(=O)Cc2cc[c:20](cc2)[O:10]1)Cl 10=20;20,21=21
1602

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_O > σ^*_C-Cl CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO[C@@](CC(=O)Cc1[cH:20][cH:21]ccc1)([O-:10])Cl>>CCO[C@]1(CC(=O)Cc2ccc[cH-:21][cH:20]2[O:10]1)Cl 10=20;20,21=21
1602

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('15\tsigma\t16\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
σ_C:C > σ^*_C-Cl CCO[C@@:20](CC(=O)Cc1[cH:11][cH:10]ccc1)([O-])[Cl:21]>>CCO[C@:20]1(CC(=O)Cc2ccc[cH:10]1[cH+:11]2)[O-].[Cl-:21] 10,11=10,20;20,21=21
1602

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t4\t2; 3\tsigma\t26\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].c1ccc(cc1)CC(=O)CC(=O)OC(=O)c2ccccc2.[Na+]>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].c1ccc(cc1)CC(=O)CC(=O)OC(=O)c2ccccc2.[Na+] 10=20;20,21=21,22;22,23=23
1605

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tsigma\t31\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc([cH:20][cH:21]1)CC(=O)CC(=O)OC(=O)c2ccccc2.CC[O-:10].[Na+]>>[H-:23].[cH:21]=[c:22]c=cc(=[cH:20][O:10]CC)CC(=O)CC(=O)OC(=O)c1ccccc1.[Na+] 10=20;20,21=21,22;22,23=23
1605

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t8\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > π^*_C-C CC[O-:10].c1ccc([cH:21][cH:20]1)CC(=O)CC(=O)OC(=O)c2ccccc2.[Na+]>>[cH-:21]=c(c=cc=[cH:20][O:10]CC)CC(=O)CC(=O)OC(=O)c1ccccc1.[Na+] 10=20;20,21=21
1605

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t6\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > π^*_C-C CC[O-:10].[cH:21]1[cH:20]cc(cc1)CC(=O)CC(=O)OC(=O)c2ccccc2.[Na+]>>[cH-:21]=cc=c(c=[cH:20][O:10]CC)CC(=O)CC(=O)OC(=O)c1ccccc1.[Na+] 10=20;20,21=21
1605

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tpi\t9\t2; 12\tsigma\t36\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][CH:22]([c:21]1[cH:20]cccc1)C(=O)CC(=O)OC(=O)c2ccccc2.CC[O-:10].[Na+]>>[H-:23].CC[O:10][cH:20]=cc=cc=[c:21]=[CH:22]C(=O)CC(=O)OC(=O)c1ccccc1.[Na+] 10=20;20,21=21,22;22,23=23
1605

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '36\tsigma\t12\t2; 13\tsigma\t15\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](c1ccccc1)[C:22](=O)[CH2:23]C(=O)OC(=O)c2ccccc2.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2-:23]C(=O)OC(=O)c1ccccc1.c1ccc(cc1)[CH:21]=[C:22]=O.[Na+] 10=20;20,21=21,22;22,23=23
1605

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\ts\tNone\t0')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > p_Na CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)OC(=O)c2ccccc2.[Na+:20]>>CC[O:10][Na:20].c1ccc(cc1)CC(=O)CC(=O)OC(=O)c2ccccc2 10=20
1605

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '26\tsigma\t3\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[O-:10].c1ccc(cc1)CC(=O)CC(=O)OC(=O)c2ccccc2.[Na+]>>[H:20][O:10]C[CH2-:21].c1ccc(cc1)CC(=O)CC(=O)OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
1605

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '33\tsigma\t8\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccccc1CC(=O)CC(=O)OC(=O)c2ccccc2.CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C(=O)OC(=O)CC(=O)Cc2cccc[c-:21]2.[Na+] 10=20;20,21=21
1605

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '36\tsigma\t12\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](c1ccccc1)C(=O)CC(=O)OC(=O)c2ccccc2.CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)[CH-:21]C(=O)CC(=O)OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
1605

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t31\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][c:10]1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.CC[O-].[Na+]>>[H+:11].CC[O-].c1ccc(cc1)C(=O)O[C:20]2(CC(=O)Cc3cc[c:10]2cc3)[O-:21].[Na+] 10,11=10,20;20,21=21
1605

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2; 6\tsigma\t31\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
σ_C-H > π_C-C > π^*_C=O [H:13][c:12]1ccc([cH:10][cH:11]1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.CC[O-].[Na+]>>[H+:13].[cH:11]=[c:12]c=cc1[cH:10][C:20](CC(=O)C1)([O-:21])OC(=O)c2ccccc2.CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21
1605

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tpi\t9\t2; 12\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
σ_C-C > π_C-C > π^*_C=O CC[O-].c1c[cH:10][c:11](cc1)[CH2:12][C:13](=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O-].[CH2:12]=[c:11]=cc=cc=[cH:10][C:20](C[C+:13]=O)([O-:21])OC(=O)c1ccccc1.[Na+] 10,11=10,20;12,13=11,12;20,21=21
1605

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('24\tpi\t19\t2; 17\tpi\t18\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
π_C=O > π_C-C > π^*_C=O CC[O-].c1ccc(cc1)CC(=O)C[C:20](=[O:21])O[C:12](=[O:13])[c:11]2[cH:10]cccc2.[Na+]>>CC[O-].c1cc[c:11]=[C:12](O[C:20]([cH:10]c1)(CC(=O)Cc2ccccc2)[O-:21])[O+:13].[Na+] 10,11=10,20;12,13=11,12;20,21=21
1605

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('22\tsigma\t21\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
σ_C:C > π^*_C=O CC[O-].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2cc[cH:10][cH:11]c2.[Na+]>>CC[O-].c1ccc(cc1)CC(=O)C[C:20]2([cH:10]3ccc(c[cH+:11]3)C(=O)O2)[O-:21].[Na+] 10,11=10,20;20,21=21
1605

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('41\tsigma\t21\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1cccc(c1)C(=O)O[C:20](=[O:21])CC(=O)Cc2ccccc2.CC[O-].[Na+]>>[H:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccc[c+:11]c2.CC[O-].[Na+] 10,11=10,20;20,21=21
1605

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:1](=[O:2])[O:18][C:16](=[O:17])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tpi\t9\t2; 12\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[Na+]>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)CC(=O)Cc2ccccc2.[Na+] 10=20;20,21=21
σ_C-C > π_C-C > π^*_C=O CC[O-].c1c[cH:10][c:11](cc1)[CH2:12][C:13](=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[Na+]>>CC[O-].[CH2:12]=[c:11]=cc=cc=[cH:10][C:20](c1ccccc1)([O-:21])OC(=O)C[C+:13]=O.[Na+] 10,11=10,20;12,13=11,12;20,21=21
1608

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:1](=[O:2])[O:18][C:16](=[O:17])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tsigma\t36\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[Na+]>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)CC(=O)Cc2ccccc2.[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](c1ccccc1)C(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.CC[O-].[Na+]>>[H+:11].CC[O-].c1ccc(cc1)[CH:10]2C(=O)CC(=O)O[C:20]2(c3ccccc3)[O-:21].[Na+] 10,11=10,20;20,21=21
1608

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:1](=[O:2])[O:18][C:16](=[O:17])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('21\tpi\t20\t2; 19\tpi\t24\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[Na+]>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)CC(=O)Cc2ccccc2.[Na+] 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O CC[O-].c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])[c:12]2[cH:13]cc[cH:10][cH:11]2.[Na+]>>[cH:11]=[c:12][C:20]([cH:10]=cc=[cH+:13])([O-:21])OC(=O)CC(=O)Cc1ccccc1.CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21
1608

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:1](=[O:2])[O:18][C:16](=[O:17])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('24\tpi\t19\t2; 20\tpi\t21\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[Na+]>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)CC(=O)Cc2ccccc2.[Na+] 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O CC[O-].c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])[c:11]2[cH:10]cc[cH:13][cH:12]2.[Na+]>>[cH:12]=[c:11][C:20]([cH:10]=cc=[cH+:13])([O-:21])OC(=O)CC(=O)Cc1ccccc1.CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21
1608

---

[H:10042][c:10022]1[c:10023]([c:10024]([c:10019]([c:10020]([c:10021]1[H:10041])[H:10040])[C:10001](=[O:10002])[O:10018][C:10016](=[O:10017])[C:10015]([H:10038])([H:10039])[C:10013](=[O:10014])[C:10012]([H:10036])([H:10037])[c:10009]2[c:10010]([c:10011]([c:10006]([c:10007]([c:10008]2[H:10033])[H:10032])[H:10031])[H:10035])[H:10034])[H:10044])[H:10043].[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:1](=[O:2])[O:18][C:16](=[O:17])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10020\tpi\t10019\t2; 10001\tpi\t10002\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)OC(=O)c2ccccc2.c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[Na+]>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)CC(=O)Cc2ccccc2.c1ccc(cc1)CC(=O)CC(=O)OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
π_C=O > π_C:C > π^*_C=O CC[O-].c1ccc(cc1)CC(=O)CC(=O)O[C:12](=[O:13])[c:11]2cccc[cH:10]2.c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[Na+]>>CC[O-].c1ccc(cc1)CC(=O)CC(=O)O[C:12](=[c:11]2cccc[cH:10]2[C:20](c3ccccc3)([O-:21])OC(=O)CC(=O)Cc4ccccc4)[O+:13].[Na+] 10,11=10,20;12,13=11,12;20,21=21
1609

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '35\tsigma\t11\t2; 6\tsigma\t31\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][c:22]1ccc(c[c:21]1[H:20])CC(=O)CC(=O)OC(=O)c2ccccc2.CC[O-:10].[Na+]>>[H-:23].[H:20][O:10]CC.c1ccc(cc1)C(=O)OC(=O)CC(=O)Cc2cc[c:22][c:21]c2.[Na+] 10=20;20,21=21,22;22,23=23
1610

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '34\tsigma\t10\t2; 11\tpi\t6\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1CC(=O)CC(=O)OC(=O)c2ccccc2.CC[O-:10].[Na+]>>[H:20][O:10]CC.[cH-:23]=cc=c([c:21]=[cH:22])CC(=O)CC(=O)OC(=O)c1ccccc1.[Na+] 10=20;20,21=21,22;22,23=23
1610

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t17\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)O[C:21](=O)[c:20]2ccccc2.[Na+]>>CC[O:10][c:20]1ccccc1.c1ccc(cc1)CC(=O)CC(=O)O[C-:21]=O.[Na+] 10=20;20,21=21
1610

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '24\tsigma\t23\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > σ^*_C:C CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)OC(=O)c2[cH:20][cH:21]ccc2.[Na+]>>CC[O:10][cH:20]1[cH-:21]cccc1C(=O)OC(=O)CC(=O)Cc2ccccc2.[Na+] 10=20;20,21=21
1610

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\ts\tNone\t0')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > p_Na CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)OC(=O)c2ccccc2.[Na+:20]>>CC[O:10][Na:20].c1ccc(cc1)CC(=O)CC(=O)OC(=O)c2ccccc2 10=20
1610

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t26\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10]C[O-].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>[H+:11].c1ccc(cc1)CC(=O)C[C:20]([CH2:10]C[O-])([O-:21])OC(=O)c2ccccc2.[Na+] 10,11=10,20;20,21=21
1610

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tpi\t9\t2; 12\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
σ_C-C > π_C-C > π^*_C=O CC[O-].c1c[cH:10][c:11](cc1)[CH2:12][C:13](=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O-].[CH2:12]=[c:11]=cc=cc=[cH:10][C:20](C[C+:13]=O)([O-:21])OC(=O)c1ccccc1.[Na+] 10,11=10,20;12,13=11,12;20,21=21
1610

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tpi\t13\t2; 12\tsigma\t36\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
σ_C-H > π_O=C > π^*_C=O [H:13][CH:12](c1ccccc1)[C:11](=[O:10])C[C:20](=[O:21])OC(=O)c2ccccc2.CC[O-].[Na+]>>[H+:13].CC[O-].c1ccc(cc1)[CH:12]=[C:11]2C[C:20]([O:10]2)([O-:21])OC(=O)c3ccccc3.[Na+] 10,11=10,20;12,13=11,12;20,21=21
1610

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('16\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > π^*_C=O CC[O-].c1ccc(cc1)CC(=O)C[C:20](=[O:21])[O:10]C(=O)c2ccccc2.[Na+]>>CC[O-].c1ccc(cc1)CC(=O)C[C:20](=[O+:10]C(=O)c2ccccc2)[O-:21].[Na+] 10=20;20,21=21
1610

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('17\tsigma\t19\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O CC[O-].c1ccc(cc1)CC(=O)C[C:20](=[O:21])O[C:10](=O)[c:11]2ccccc2.[Na+]>>CC[O-].c1cc[c+:11]cc1.c1ccc(cc1)CC(=O)C[C:20]2([C:10](=O)O2)[O-:21].[Na+] 10,11=10,20;20,21=21
1610

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('20\tsigma\t40\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][c:10]1ccccc1C(=O)O[C:20](=[O:21])CC(=O)Cc2ccccc2.CC[O-].[Na+]>>[H+:11].CC[O-].c1ccc(cc1)CC(=O)C[C:20]2([c:10]3ccccc3C(=O)O2)[O-:21].[Na+] 10,11=10,20;20,21=21
1610

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('32\tsigma\t7\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1cccc(c1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.CC[O-].[Na+]>>[H:10][C:20](CC(=O)Cc1ccc[c+:11]c1)([O-:21])OC(=O)c2ccccc2.CC[O-].[Na+] 10,11=10,20;20,21=21
1610

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('33\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1ccccc1CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.CC[O-].[Na+]>>[H:10][C:20](CC(=O)Cc1cccc[c+:11]1)([O-:21])OC(=O)c2ccccc2.CC[O-].[Na+] 10,11=10,20;20,21=21
1610

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:1](=[O:2])[O:18][C:16](=[O:17])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tpi\t11\t2; 10\tpi\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[Na+]>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)CC(=O)Cc2ccccc2.[Na+] 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O CC[O-].[cH:10]1[cH:11][cH:12][c:13](cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[Na+]>>[cH:12]=[cH:11].CC[O-].c1ccc(cc1)[C:20]2([cH:10]cc[c+:13]CC(=O)CC(=O)O2)[O-:21].[Na+] 10,11=10,20;12,13=11,12;20,21=21
1613

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:1](=[O:2])[O:18][C:16](=[O:17])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[Na+]>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)CC(=O)Cc2ccccc2.[Na+] 10=20;20,21=21
n_O > π^*_C=O CC[O-].c1ccc(cc1)CC(=[O:10])CC(=O)O[C:20](=[O:21])c2ccccc2.[Na+]>>CC[O-].c1ccc(cc1)CC2=[O+:10][C:20](OC(=O)C2)(c3ccccc3)[O-:21].[Na+] 10=20;20,21=21
1613

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:1](=[O:2])[O:18][C:16](=[O:17])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tpi\t13\t2; 15\tsigma\t16\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[Na+]>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)CC(=O)Cc2ccccc2.[Na+] 10=20;20,21=21
σ_C-C > π_O=C > π^*_C=O CC[O-].c1ccc(cc1)C[C:11](=[O:10])[CH2:12][C:13](=O)O[C:20](=[O:21])c2ccccc2.[Na+]>>CC[O-].[CH2:12]=[C:11](Cc1ccccc1)[O:10][C:20](c2ccccc2)([O-:21])O[C+:13]=O.[Na+] 10,11=10,20;12,13=11,12;20,21=21
1613

---

[H:42][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:41])[H:40])[C:1](=[O:2])[O:18][C:16](=[O:17])[C:15]([H:38])([H:39])[C:13](=[O:14])[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])[H:44])[H:43].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('41\tsigma\t21\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[Na+]>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)CC(=O)Cc2ccccc2.[Na+] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1cccc(c1)[C:20](=[O:21])OC(=O)CC(=O)Cc2ccccc2.CC[O-].[Na+]>>[H:10][C:20](c1ccc[c+:11]c1)([O-:21])OC(=O)CC(=O)Cc2ccccc2.CC[O-].[Na+] 10,11=10,20;20,21=21
1613

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t9\t2')
n_O > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C=O CCO[C@](C[C:20](=[O:21])Cc1ccccc1)([O-:10])OC(=O)c2ccccc2>>CCO[C@@]1(C[C:20]([O:10]1)(Cc2ccccc2)[O-:21])OC(=O)c3ccccc3 10=20;20,21=21
1615

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '38\tsigma\t16\t2; 11\tsigma\t10\t2')
n_O > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[CH2:23]C(=O)C[C@]([O-:10])(OCC)OC(=O)c2ccccc2>>[H:20][O:10][C@@](CC(=O)[CH2-:23])(OCC)OC(=O)c1ccccc1.c1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
1615

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_O > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO[C@](CC(=O)Cc1[cH:20][cH:21]ccc1)([O-:10])OC(=O)c2ccccc2>>CCO[C@@]1(CC(=O)Cc2ccc[cH-:21][cH:20]2[O:10]1)OC(=O)c3ccccc3 10=20;20,21=21
1615

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tpi\t15\t2; 16\tpi\t11\t2')
n_O > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CCO[C@](CC(=O)C[c:23]1[cH:22][cH:21][cH:20]cc1)([O-:10])OC(=O)c2ccccc2>>[cH:22]=[cH:21].CCO[C@@]1(CC(=O)C[c-:23]cc[cH:20][O:10]1)OC(=O)c2ccccc2 10=20;20,21=21,22;22,23=23
1615

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][CH2:11]O[C@:20](CC(=O)Cc1ccccc1)([O-])[O:21]C(=O)c2ccccc2>>[CH3:10][C@:20](CC(=O)Cc1ccccc1)([O-])O[CH2+:11].c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
1615

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CC[O:10][C@:20](CC(=O)Cc1ccccc1)([O-])[O:21]C(=O)c2ccccc2>>CC[O+:10]=[C@:20](CC(=O)Cc1ccccc1)[O-].c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
1615

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CCO[C@:20](C[C:10](=O)[CH2:11]c1ccccc1)([O-])[O:21]C(=O)c2ccccc2>>CCO[C@@:20]1(C[C:10]1=O)[O-].[CH2+:11]c1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
1615

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tpi\t11\t2; 12\tpi\t13\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-O CCO[C@:20](CC(=O)C[c:11]1[cH:10]cc[cH:13][cH:12]1)([O-])[O:21]C(=O)c2ccccc2>>[cH:12]=[c:11]CC(=O)C[C@@:20]([cH:10]=cc=[cH+:13])([O-])OCC.c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
1615

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('15\tpi\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O CCO[C@:20](CC(=O)Cc1c[cH:10][cH:11]cc1)([O-])[O:21]C(=O)c2ccccc2>>[cH+:11]=cc=c1c[cH:10][C@:20](CC(=O)C1)([O-])OCC.c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
1615

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('28\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C)O[C@:20](CC(=O)Cc1ccccc1)([O-])[O:21]C(=O)c2ccccc2>>[H:10][C@:20](CC(=O)Cc1ccccc1)([O-])O[CH+:11]C.c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
1615

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('32\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](c1ccccc1)C(=O)C[C@:20]([O-])(OCC)[O:21]C(=O)c2ccccc2>>[H:10][C@:20](CC(=O)[CH+:11]c1ccccc1)([O-])OCC.c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
1615

---

[H:14][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:15])[H:16])[C:10](=[O:11])[O-:2])[H:17])[H:18].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tpi\t4\t2; 3\tpi\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C(=O)[O-:10]>>[H:20][O:10]C(=O)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C [cH:22]1[cH:23]cc([cH:20][cH:21]1)C(=O)[O-:10].[OH3+]>>[cH-:23]=cc1[cH:20][O:10]C1=O.[cH:22]=[cH:21].[OH3+] 10=20;20,21=21,22;22,23=23
1618

---

[H:14][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:15])[H:16])[C:10](=[O:11])[O-:2])[H:17])[H:18].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tpi\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C(=O)[O-:10]>>[H:20][O:10]C(=O)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C c1ccc([cH:21][cH:20]1)C(=O)[O-:10].[OH3+]>>[cH-:21]=c1ccc[cH:20][O:10]C1=O.[OH3+] 10=20;20,21=21
1618

---

[H:14][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:15])[H:16])[C:10](=[O:11])[O-:2])[H:17])[H:18].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tpi\t9\t2; 8\tpi\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C(=O)[O-:10]>>[H:20][O:10]C(=O)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C [cH:20]1[cH:21][cH:22][c:23](cc1)C(=O)[O-:10].[OH3+]>>[cH:21]=[cH:22].c1c[c-:23]C(=O)[O:10][cH:20]1.[OH3+] 10=20;20,21=21,22;22,23=23
1618

---

[H:14][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:15])[H:16])[C:10](=[O:11])[O-:2])[H:17])[H:18].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '7\tpi\t8\t2; 9\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C(=O)[O-:10]>>[H:20][O:10]C(=O)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)C(=O)[O-:10].[OH3+]>>[H-:23].[cH:21]=[c:22]c=cc=[c:20]1C(=O)[O:10]1.[OH3+] 10=20;20,21=21,22;22,23=23
1618

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2; 7\tsigma\t30\t2')
n_O > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]([C:21](=[O:20])Cc1ccccc1)[C@@]([O-:10])(OCC)OC(=O)c2ccccc2>>[H-:23].CCO[C@]1([CH:22]=[C:21]([O:20][O:10]1)Cc2ccccc2)OC(=O)c3ccccc3 10=20;20,21=21,22;22,23=23
1621

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tpi\t13\t2')
n_O > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C CCO[C@@](CC(=O)Cc1ccc[cH:21][cH:20]1)([O-:10])OC(=O)c2ccccc2>>[cH-:21]=cc=cc1[cH:20][O:10][C@](CC(=O)C1)(OCC)OC(=O)c2ccccc2 10=20;20,21=21
1621

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '34\tsigma\t12\t2; 13\tsigma\t14\t2')
n_O > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1CC(=O)C[C@@]([O-:10])(OCC)OC(=O)c2ccccc2>>[H:20][O:10][C@](CC(=O)Cc1c[cH][cH-:23][cH:22][c:21]1)(OCC)OC(=O)c2ccccc2 10=20;20,21=21,22;22,23=23
1621

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tpi\t24\t2; 23\tsigma\t42\t2')
n_O > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)C(=O)O[C@](CC(=O)Cc2ccccc2)([O-:10])OCC>>[H-:23].[cH:21]=[c:22]c=cc=[c:20]1C(=O)O[C@@]([O:10]1)(CC(=O)Cc2ccccc2)OCC 10=20;20,21=21,22;22,23=23
1621

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C[CH2:10][O:11][C@@:20](CC(=O)Cc1ccccc1)([O-])[O:21]C(=O)c2ccccc2>>C[CH2:10][C@@:20](CC(=O)Cc1ccccc1)([O-])[O+:11].c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
1621

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('20\tsigma\t19\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccccc1)([O-])[O:21]C(=O)[c:11]2cccc[cH:10]2>>CCO[C@@:20](CC(=O)Cc1ccccc1)([cH:10]2cccc[c+:11]2C(=O)[O-:21])[O-] 10,11=10,20;20,21=21
1621

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t1\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@:21]([c:20]1ccccc1)([O-:10])OC(=O)CC(=O)Cc2ccccc2>>CCO[C@-:21]([O:10][c:20]1ccccc1)OC(=O)CC(=O)Cc2ccccc2 10=20;20,21=21
1624

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tpi\t12\t2; 11\tpi\t10\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CCO[C@]([c:20]1[cH:21][cH:22][cH:23]cc1)([O-:10])OC(=O)CC(=O)Cc2ccccc2>>[cH-:23]=cc=[c:20]1[C@]([O:10]1)(OCC)OC(=O)CC(=O)Cc2ccccc2.[cH:21]=[cH:22] 10=20;20,21=21,22;22,23=23
1624

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t16\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@](c1ccccc1)([O-:10])OC(=O)[CH2:20][C:21](=O)Cc2ccccc2>>CCO[C@@]1([O:10][CH2:20]C(=O)O1)c2ccccc2.c1ccc(cc1)C[C-:21]=O 10=20;20,21=21
1624

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tsigma\t20\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO[C@](c1ccccc1)([O-:10])OC(=O)CC(=O)C[c:20]2cccc[cH:21]2>>CCO[C@]1(OC(=O)CC(=O)C[c:20]2([cH-:21]cccc2)[O:10]1)c3ccccc3 10=20;20,21=21
1624

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '37\tsigma\t18\t2; 19\tsigma\t20\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][CH:21]([c:22]1cccc[cH:23]1)C(=O)CC(=O)O[C@@](c2ccccc2)([O-:10])OCC>>[H:20][O:10][C@@](c1ccccc1)(OCC)OC(=O)CC(=O)[CH:21]=[c:22]2[cH-:23]cccc2 10=20;20,21=21,22;22,23=23
1624

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '39\tsigma\t20\t2; 21\tsigma\t22\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1CC(=O)CC(=O)O[C@@](c2ccccc2)([O-:10])OCC>>[H:20][O:10][C@@](c1ccccc1)(OCC)OC(=O)CC(=O)Cc2c[cH][cH-:23][cH:22][c:21]2 10=20;20,21=21,22;22,23=23
1624

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '32\tsigma\t10\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1)[C@]([O-:10])(OCC)OC(=O)CC(=O)Cc2ccccc2>>[H:20][O:10][C@@](c1cc[c-:21]cc1)(OCC)OC(=O)CC(=O)Cc2ccccc2 10=20;20,21=21
1624

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C[CH2:11][O:10][C@:20](c1ccccc1)([O-])[O:21]C(=O)CC(=O)Cc2ccccc2>>C[CH2+:11].c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@@:20](=[O:10])[O-] 10,11=10,20;20,21=21
1624

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O CCO[C@:20](c1cc[cH:11][cH:10]c1)([O-])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20]1([cH:10]2cc1cc[cH+:11]2)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10,11=10,20;20,21=21
1624

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('17\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-])[O:21]C(=O)CC(=[O:10])Cc2ccccc2>>CCO[C@@:20](c1ccccc1)([O-])[O+:10]=C(Cc2ccccc2)CC(=O)[O-:21] 10=20;20,21=21
1624

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('19\tpi\t24\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O CCO[C@:20](c1ccccc1)([O-])[O:21]C(=O)CC(=O)C[c:10]2[cH:11]cccc2>>[cH+:11]=cc=cc=[c:10](CC(=O)CC(=O)[O-:21])[C@:20](c1ccccc1)([O-])OCC 10,11=10,20;20,21=21
1624

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('21\tpi\t20\t2; 19\tpi\t24\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-O CCO[C@:20](c1ccccc1)([O-])[O:21]C(=O)CC(=O)C[c:12]2[cH:13]cc[cH:10][cH:11]2>>[cH:11]=[c:12]CC(=O)CC(=O)[O-:21].[cH+:13]=cc=[cH:10][C@:20](c1ccccc1)([O-])OCC 10,11=10,20;12,13=11,12;20,21=21
1624

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('21\tpi\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O CCO[C@:20](c1ccccc1)([O-])[O:21]C(=O)CC(=O)Cc2ccc[cH:10][cH:11]2>>[cH+:11]=c(c=cc=[cH:10][C@:20](c1ccccc1)([O-])OCC)CC(=O)CC(=O)[O-:21] 10,11=10,20;20,21=21
1624

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('28\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C)O[C@:20](c1ccccc1)([O-])[O:21]C(=O)CC(=O)Cc2ccccc2>>[H:10][C@:20](c1ccccc1)([O-])O[CH+:11]C.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10,11=10,20;20,21=21
1624

---

[H:18][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:19])[H:20])[C:10]([H:23])([H:24])[C:11](=[O:12])[C:13]([H:25])([H:26])[C:14](=[O:15])[O-:2])[H:21])[H:22].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tpi\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)CC(=O)CC(=O)[O-:10]>>[H:20][O:10]C(=O)CC(=O)Cc1ccccc1.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C c1ccc([cH:20][cH:21]1)CC(=O)CC(=O)[O-:10].[OH3+]>>[cH-:21]=cc=cc1[cH:20][O:10]C(=O)CC(=O)C1.[OH3+] 10=20;20,21=21
1627

---

[H:18][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:19])[H:20])[C:10]([H:23])([H:24])[C:11](=[O:12])[C:13]([H:25])([H:26])[C:14](=[O:15])[O-:2])[H:21])[H:22].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)CC(=O)CC(=O)[O-:10]>>[H:20][O:10]C(=O)CC(=O)Cc1ccccc1.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C c1c[cH:20][c:21](cc1)[CH2:22][C:23](=O)CC(=O)[O-:10].[OH3+]>>[CH2:22]=[c:21]=cc=cc=[cH:20][O:10]C(=O)C[C-:23]=O.[OH3+] 10=20;20,21=21,22;22,23=23
1627

---

[H:18][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:19])[H:20])[C:10]([H:23])([H:24])[C:11](=[O:12])[C:13]([H:25])([H:26])[C:14](=[O:15])[O-:2])[H:21])[H:22].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '12\tpi\t11\t2; 10\tsigma\t23\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)CC(=O)CC(=O)[O-:10]>>[H:20][O:10]C(=O)CC(=O)Cc1ccccc1.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22](c1ccccc1)[C:21](=[O:20])CC(=O)[O-:10].[OH3+]>>[H-:23].c1ccc(cc1)[CH:22]=[C:21]2CC(=O)[O:10][O:20]2.[OH3+] 10=20;20,21=21,22;22,23=23
1627

---

[H:18][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:19])[H:20])[C:10]([H:23])([H:24])[C:11](=[O:12])[C:13]([H:25])([H:26])[C:14](=[O:15])[O-:2])[H:21])[H:22].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '18\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)CC(=O)CC(=O)[O-:10]>>[H:20][O:10]C(=O)CC(=O)Cc1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1)CC(=O)CC(=O)[O-:10].[OH3+]>>[H:20][O:10]C(=O)CC(=O)Cc1cc[c-:21]cc1.[OH3+] 10=20;20,21=21
1627

---

[H:18][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:19])[H:20])[C:10]([H:23])([H:24])[C:11](=[O:12])[C:13]([H:25])([H:26])[C:14](=[O:15])[O-:2])[H:21])[H:22].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tpi\t7\t2; 10\tsigma\t11\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)CC(=O)CC(=O)[O-:10]>>[H:20][O:10]C(=O)CC(=O)Cc1ccccc1.[OH2:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][OH2+:21].c1c[cH:10][c:11](cc1)[CH2:12][C:13](=O)CC(=O)[O-]>>[H:20][cH:10]=cc=cc=[c:11]=[CH2:12].C([C+:13]=O)C(=O)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
1627

---

[H:18][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:19])[H:20])[C:10]([H:23])([H:24])[C:11](=[O:12])[C:13]([H:25])([H:26])[C:14](=[O:15])[O-:2])[H:21])[H:22].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('12\tpi\t11\t2; 10\tsigma\t23\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)CC(=O)CC(=O)[O-:10]>>[H:20][O:10]C(=O)CC(=O)Cc1ccccc1.[OH2:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH:12](c1ccccc1)[C:11](=[O:10])CC(=O)[O-].[H:20][OH2+:21]>>[H+:13].[H:20][O:10][C:11](=[CH:12]c1ccccc1)CC(=O)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
1627

---

[H:18][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:19])[H:20])[C:10]([H:23])([H:24])[C:11](=[O:12])[C:13]([H:25])([H:26])[C:14](=[O:15])[O-:2])[H:21])[H:22].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('11\tsigma\t10\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)CC(=O)CC(=O)[O-:10]>>[H:20][O:10]C(=O)CC(=O)Cc1ccccc1.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[CH2:11][C:10](=O)CC(=O)[O-]>>[H:20][C:10](=O)CC(=O)[O-].[CH2+:11]c1ccccc1.[OH2:21] 10,11=10,20;20,21=21
1627

---

[H:18][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:19])[H:20])[C:10]([H:23])([H:24])[C:11](=[O:12])[C:13]([H:25])([H:26])[C:14](=[O:15])[O-:2])[H:21])[H:22].[H:10001][O+:10005]([H:10016])[H:10017].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsigma\t10001\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)CC(=O)CC(=O)[O-:10].[OH3+]>>[H:20][O:10]C(=O)CC(=O)Cc1ccccc1.[OH3+].[OH2:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH2+:10].[H:20][OH2+:21].c1ccc(cc1)CC(=O)CC(=O)[O-]>>[H+:11].[H:20][OH2+:10].c1ccc(cc1)CC(=O)CC(=O)[O-].[OH2:21] 10,11=10,20;20,21=21
1629

---

[H:18][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:19])[H:20])[C:10]([H:23])([H:24])[C:11](=[O:12])[C:13]([H:25])([H:26])[C:14](=[O:15])[O-:2])[H:21])[H:22].[H:10001][O+:10005]([H:10016])[H:10017].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)CC(=O)CC(=O)[O-:10].[OH3+]>>[H:20][O:10]C(=O)CC(=O)Cc1ccccc1.[OH3+].[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)CC(=O)CC(=O)[O-].[OH3+:10]>>[H:20][OH3+2:10].c1ccc(cc1)CC(=O)CC(=O)[O-].[OH2:21] 10=20;20,21=21
1629

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t25\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CO[C@@](c1ccccc1)([O-:10])OC(=O)CC(=O)Cc2ccccc2>>[H-:21].c1ccc(cc1)CC(=O)CC(=O)O[C@]2(OC[CH2:20][O:10]2)c3ccccc3 10=20;20,21=21
1630

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t28\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O[C@@](c1ccccc1)([O-:10])OC(=O)CC(=O)Cc2ccccc2>>[H-:21].C[CH:20]1[O:10][C@@](O1)(c2ccccc2)OC(=O)CC(=O)Cc3ccccc3 10=20;20,21=21
1630

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '34\tsigma\t12\t2; 7\tsigma\t1\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[C@@:23]([O-:10])(OCC)OC(=O)CC(=O)Cc2ccccc2>>[H:20][O:10][C@-:23](OCC)OC(=O)CC(=O)Cc1ccccc1.c1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
1630

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '35\tsigma\t15\t2; 16\tsigma\t18\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([C:22](=O)[CH2:23]c1ccccc1)C(=O)O[C@](c2ccccc2)([O-:10])OCC>>[H:20][O:10][C@](c1ccccc1)(OCC)OC(=O)[CH:21]=[C:22]=O.[CH2-:23]c1ccccc1 10=20;20,21=21,22;22,23=23
1630

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t19\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@](c1ccccc1)([O-:10])OC(=O)CC(=O)[CH2:20][c:21]2ccccc2>>CCO[C@]1([O:10][CH2:20]C(=O)CC(=O)O1)c2ccccc2.c1cc[c-:21]cc1 10=20;20,21=21
1630

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '43\tsigma\t24\t2; 19\tsigma\t18\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[CH2:23]C(=O)CC(=O)O[C@](c2ccccc2)([O-:10])OCC>>[H:20][O:10][C@](c1ccccc1)(OCC)OC(=O)CC(=O)[CH2-:23].c1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
1630

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '21\tpi\t20\t2; 19\tpi\t24\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CCO[C@@](c1ccccc1)([O-:10])OC(=O)CC(=O)C[c:22]2[cH:23]cc[cH:20][cH:21]2>>[cH-:23]=cc=[cH:20][O:10][C@](c1ccccc1)(OCC)OC(=O)CC(=O)C[c:22]=[cH:21] 10=20;20,21=21,22;22,23=23
1630

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '41\tsigma\t22\t2; 23\tsigma\t24\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)CC(=O)CC(=O)O[C@](c2ccccc2)([O-:10])OCC>>[H:20][O:10][C@](c1ccccc1)(OCC)OC(=O)CC(=O)C[c]2[cH-:23][cH:22][c:21]cc2 10=20;20,21=21,22;22,23=23
1630

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C[CH2:11][O:10][C@@:20](c1ccccc1)([O-])[O:21]C(=O)CC(=O)Cc2ccccc2>>C[CH2+:11].c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])[O-] 10,11=10,20;20,21=21
1630

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tpi\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O CCO[C@@:20]([c:10]1[cH:11]cccc1)([O-])[O:21]C(=O)CC(=O)Cc2ccccc2>>[cH+:11]=cc=cc=[c:10]=[C@:20]([O-])OCC.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10,11=10,20;20,21=21
1630

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t32\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][c:10]1ccc(cc1)[C@@:20]([O-])(OCC)[O:21]C(=O)CC(=O)Cc2ccccc2>>[H+:11].CCO[C@:20]1(c2cc[c:10]1cc2)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10,11=10,20;20,21=21
1630

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('17\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-])[O:21]C(=O)CC(=[O:10])Cc2ccccc2>>CCO[C@:20](c1ccccc1)([O-])[O+:10]=C(Cc2ccccc2)CC(=O)[O-:21] 10=20;20,21=21
1630

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('22\tpi\t23\t2; 24\tsigma\t43\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_C-O [H:13][c:12]1[cH:11][cH:10]ccc1CC(=O)CC(=O)[O:21][C@:20](c2ccccc2)([O-])OCC>>[H+:13].[cH:11]=[c:12]c(=cc=[cH:10][C@@:20](c1ccccc1)([O-])OCC)CC(=O)CC(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
1630

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t24\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1cccc(c1)CC(=O)CC(=O)OC.CC[O-:10].[Na+]>>[H-:21].CC[O:10][c:20]1cccc(c1)CC(=O)CC(=O)OC.[Na+] 10=20;20,21=21
1633

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][CH2:20][O-:10].COC(=O)CC(=O)Cc1ccccc1.[Na+]>>[CH3-:21].COC(=O)CC(=O)Cc1ccccc1.[CH2:20]=[O:10].[Na+] 10=20;20,21=21
1633

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '31\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C[O-:10].COC(=O)CC(=O)Cc1ccccc1.[Na+]>>[H:20][O:10]C[CH2-:21].COC(=O)CC(=O)Cc1ccccc1.[Na+] 10=20;20,21=21
1633

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tpi\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
π_C=O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:10](=[O:11])Cc1ccccc1)[C:22](=[O:23])OC.CC[O-].[Na+]>>[H:20][C:10](Cc1ccccc1)([CH:21]=[C:22]([O-:23])OC)[O+:11].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1633

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1cc[cH:10][cH:11]c1)[C:22](=[O:23])OC.CC[O-].[Na+]>>[H:20][cH:10]1ccc(c[cH+:11]1)CC(=O)[CH:21]=[C:22]([O-:23])OC.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1633

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1[cH:11][cH:10]ccc1)[C:22](=[O:23])OC.CC[O-].[Na+]>>[H:20][cH:10]1cccc([cH+:11]1)CC(=O)[CH:21]=[C:22]([O-:23])OC.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1633

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[H:23])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.C[CH2:11][O-:10].[Na+]>>[H:20][O-:10].C[CH2+:11].COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1636

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](C(=O)Cc1ccccc1)C(=O)OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)[CH-:21]C(=O)Cc1ccccc1.[Na+] 10=20;20,21=21
1638

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].COC(=O)CC(=O)C[c:20]1cccc[cH:21]1.[Na+]>>CC[O:10][c:20]1([cH-:21]cccc1)CC(=O)CC(=O)OC.[Na+] 10=20;20,21=21
1638

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O CC[O-:10].C[O:21][C:20](=O)CC(=O)Cc1ccccc1.[Na+]>>CC[O:10][C:20](=O)CC(=O)Cc1ccccc1.C[O-:21].[Na+] 10=20;20,21=21
1638

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)[CH2:11][c:10]1ccccc1)[C:22](=[O:23])OC.CC[O-].[Na+]>>[H:20][c:10]1ccccc1.CC[O-].CO[C:22](=[CH:21]C(=O)[CH2+:11])[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1638

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.C[CH2:11][O-:10].[Na+]>>[H:20][O-:10].C[CH2+:11].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1638

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[H:23])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C[c:10]1cccc[cH:11]1)C(=O)OC.CC[O-].[Na+]>>[H:20][c:10]1(cccc[cH+:11]1)C[C:22](=[CH:21]C(=O)OC)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1641

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[H:23])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1cc[cH:11][cH:10]c1)C(=O)OC.CC[O-].[Na+]>>[H:20][cH:10]1cc(cc[cH+:11]1)C[C:22](=[CH:21]C(=O)OC)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1641

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[H:23])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1[cH:10][cH:11]ccc1)C(=O)OC.CC[O-].[Na+]>>[H:20][cH:10]1[cH+:11]cccc1C[C:22](=[CH:21]C(=O)OC)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1641

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[H:23])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tpi\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C[c:11]1[cH:10]cccc1)C(=O)OC.CC[O-].[Na+]>>[H:20][cH:10]=cc=cc=[c+:11]C[C:22](=[CH:21]C(=O)OC)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1641

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tsigma\t8\t2; 6\tpi\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)C[C:22](=[CH:21]c1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
1643

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\ts\tNone\t0')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > p_Na CC[O-:10].CCOC(=O)CC(=O)Cc1ccccc1.[Na+:20]>>CCOC(=O)CC(=O)Cc1ccccc1.CC[O:10][Na:20] 10=20
1643

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](C)OC(=O)CC(=O)Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH-:21]OC(=O)CC(=O)Cc1ccccc1.[Na+] 10=20;20,21=21
1643

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tpi\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C[c:11]1[cH:10]cccc1)[C:22](=[O:23])OCC.CC[O-].[Na+]>>[H:20][cH:10]=cc=cc=[c+:11]CC(=O)[CH:21]=[C:22]([O-:23])OCC.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1643

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:10034][C:10018]([H:10035])([H:10036])[C:10019]([H:10037])([H:10038])[O-:10005].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10019\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC[O-].CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C C[CH2:21][O-:20].CC[O-:10].CCOC(=O)CC(=O)Cc1ccccc1.[Na+]>>C[CH2-:21].CCOC(=O)CC(=O)Cc1ccccc1.CC[O:10][O-:20].[Na+] 10=20;20,21=21
1644

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].CCO[C:21](=[O:20])[CH2:22][C:23](=O)Cc1ccccc1.[Na+]>>CCO[C:21](=[CH2:22])[O:20][O:10]CC.c1ccc(cc1)C[C-:23]=O.[Na+] 10=20;20,21=21,22;22,23=23
1648

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t14\t2; 13\tpi\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1CC(=O)CC(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.[cH-:23]=cc=c([c:21]=[cH:22])CC(=O)CC(=O)OCC.[Na+] 10=20;20,21=21,22;22,23=23
1648

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '26\tsigma\t12\t2; 13\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)CC(=O)CC(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)CC(=O)C[c]1[cH-:23][cH:22][c:21]cc1.[Na+] 10=20;20,21=21,22;22,23=23
1648

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '37\tsigma\t19\t2; 18\tsigma\t34\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].CCOC(=O)CC(=O)Cc1ccccc1.[Na+]>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].CCOC(=O)CC(=O)Cc1ccccc1.[Na+] 10=20;20,21=21,22;22,23=23
1648

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:10](=O)[CH2:11]c1ccccc1)[C:22](=[O:23])OCC.CC[O-].[Na+]>>[H:20][C:10](=O)[CH:21]=[C:22]([O-:23])OCC.CC[O-].[CH2+:11]c1ccccc1.[Na+] 10,11=10,20;20,21=21,22;22,23=23
1648

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C[c:11]1cccc[cH:10]1)[C:22](=[O:23])OCC.CC[O-].[Na+]>>[H:20][cH:10]1cccc[c+:11]1CC(=O)[CH:21]=[C:22]([O-:23])OCC.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1648

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])[O:10][CH2:11]C.CC[O-].[Na+]>>[H:20][O:10][C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].C[CH2+:11].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1648

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])[O:11][CH2:10]C.CC[O-].[Na+]>>[H:20][CH2:10]C.CC[O-].c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])[O+:11].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1648

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.C[CH2:10][O-:11].[Na+]>>[H:20][CH2:10]C.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[O:11].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1648

---

[H:10026][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10025])[H:10024])[C:10008]([H:10022])([H:10023])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10021])[C:10001](=[O:10002])[O:10015][C:10016]([H:10029])([H:10030])[C:10017]([H:10031])([H:10032])[H:10033])[H:10028])[H:10027].[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)CC(=O)Cc1ccccc1.[Na+]>>[H:20][O:10]CC.CCOC(=O)CC(=O)Cc1ccccc1.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C(=O)Cc1ccccc1)C(=O)OCC.[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-].[Na+]>>[H:10][H:20].CC[O-].CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].CCOC(=O)[CH+:11]C(=O)Cc1ccccc1.[Na+] 10,11=10,20;20,21=21,22;22,23=23
1650

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])[C:1](=[O:2])[C:3]([H:4])([H:21])[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)[O:10][CH2:11]C.CC[O-].[Na+]>>[H:20][O:10]C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].C[CH2+:11].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1651

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])[C:1](=[O:2])[C:3]([H:4])([H:21])[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)[O:10]CC.CC[O-].[Na+]>>[H:20][O+:10](CC)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].CC[O-].[Na+] 10=20;20,21=21,22;22,23=23
1651

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[N:15]([H:28])[C:16]([H:29])([H:30])[H:31])[H:27])[H:26].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CNC(=O)C[C:21](=O)[CH2:20]c1ccccc1.[Na+]>>CC[O:10][CH2:20]c1ccccc1.CNC(=O)C[C-:21]=O.[Na+] 10=20;20,21=21
1653

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[N:15]([H:28])[C:16]([H:29])([H:30])[H:31])[H:27])[H:26].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].CNC(=O)CC(=O)C[c:20]1cccc[cH:21]1.[Na+]>>CC[O:10][c:20]1([cH-:21]cccc1)CC(=O)CC(=O)NC.[Na+] 10=20;20,21=21
1653

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[N:15]([H:28])[C:16]([H:29])([H:30])[H:31])[H:27])[H:26].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t32\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C[O-:10].CNC(=O)CC(=O)Cc1ccccc1.[Na+]>>[H-:21].CNC(=O)CC(=O)Cc1ccccc1.[CH2:20]1C[O:10]1.[Na+] 10=20;20,21=21
1653

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[N:15]([H:28])[C:16]([H:29])([H:30])[H:31])[H:27])[H:26].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C[c:10]1cccc[cH:11]1)[C:22](=[O:23])NC.CC[O-].[Na+]>>[H:20][c:10]1(cccc[cH+:11]1)CC(=O)[CH:21]=[C:22](NC)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1653

---

[H:29][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:28])[H:27])[C:10]([H:25])([H:26])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[N:8]([H:21])[C:9]([H:22])([H:23])[H:24])[H:31])[H:30].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CNC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[C:10](=O)[NH:11]C.CC[O-].[Na+]>>[H:20][C:10](=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].CC[O-].C[NH+:11].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1656

---

[H:29][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:28])[H:27])[C:10]([H:25])([H:26])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[N:8]([H:21])[C:9]([H:22])([H:23])[H:24])[H:31])[H:30].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2; 8\tsigma\t21\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CNC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_N-H > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[C:11](=[O:10])[N:12]([H:13])C.CC[O-].[Na+]>>[H+:13].[H:20][O:10][C:11](=[N:12]C)[CH:21]=[C:22](Cc1ccccc1)[O-:23].CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
1656

---

[H:29][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:28])[H:27])[C:10]([H:25])([H:26])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[N:8]([H:21])[C:9]([H:22])([H:23])[H:24])[H:31])[H:30].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CNC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)NC.[CH3:11][CH2:10][O-].[Na+]>>[H:20][CH2:10][O-].[CH3+:11].CNC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1656

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[N:15]([H:28])[C:16]([H:29])([H:30])[H:31])[H:27])[H:26].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]([C:21](=[O:20])Cc1ccccc1)C(=O)NC.CC[O-:10].[Na+]>>[H-:23].CC[O:10][O:20][C:21](=[CH:22]C(=O)NC)Cc1ccccc1.[Na+] 10=20;20,21=21,22;22,23=23
1658

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[N:15]([H:28])[C:16]([H:29])([H:30])[H:31])[H:27])[H:26].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22](C(=O)Cc1ccccc1)[C:21](=[O:20])NC.CC[O-:10].[Na+]>>[H-:23].CC[O:10][O:20][C:21](=[CH:22]C(=O)Cc1ccccc1)NC.[Na+] 10=20;20,21=21,22;22,23=23
1658

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[N:15]([H:28])[C:16]([H:29])([H:30])[H:31])[H:27])[H:26].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CNC(=O)CC(=O)[CH2:20][c:21]1ccccc1.[Na+]>>CC[O:10][CH2:20]C(=O)CC(=O)NC.c1cc[c-:21]cc1.[Na+] 10=20;20,21=21
1658

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[N:15]([H:28])[C:16]([H:29])([H:30])[H:31])[H:27])[H:26].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CNC(=O)CC(=O)[CH2:21][c:20]1ccccc1.[Na+]>>CC[O:10][c:20]1ccccc1.CNC(=O)CC(=O)[CH2-:21].[Na+] 10=20;20,21=21
1658

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[N:15]([H:28])[C:16]([H:29])([H:30])[H:31])[H:27])[H:26].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].CNC(=O)CC(=O)C[c:21]1cccc[cH:20]1.[Na+]>>CC[O:10][cH:20]1cccc[c-:21]1CC(=O)CC(=O)NC.[Na+] 10=20;20,21=21
1658

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[N:15]([H:28])[C:16]([H:29])([H:30])[H:31])[H:27])[H:26].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].CNC(=O)CC(=O)Cc1ccc[cH:20][cH:21]1.[Na+]>>[cH-:21]=c(c=cc=[cH:20][O:10]CC)CC(=O)CC(=O)NC.[Na+] 10=20;20,21=21
1658

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[N:15]([H:28])[C:16]([H:29])([H:30])[H:31])[H:27])[H:26].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](c1ccccc1)C(=O)CC(=O)NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CNC(=O)CC(=O)[CH-:21]c1ccccc1.[Na+] 10=20;20,21=21
1658

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[N:15]([H:28])[C:16]([H:29])([H:30])[H:31])[H:27])[H:26].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])[NH:11][CH3:10].CC[O-].[Na+]>>[H:20][CH3:10].CC[O-].c1ccc(cc1)CC(=O)[CH:21]=[C:22]([NH+:11])[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1658

---

[H:29][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:28])[H:27])[C:10]([H:25])([H:26])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[N:8]([H:21])[C:9]([H:22])([H:23])[H:24])[H:31])[H:30].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CNC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)[NH:11][CH3:10].CC[O-].[Na+]>>[H:20][CH3:10].CC[O-].c1ccc(cc1)C[C:22](=[CH:21]C(=O)[NH+:11])[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1661

---

[H:29][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:28])[H:27])[C:10]([H:25])([H:26])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[N:8]([H:21])[C:9]([H:22])([H:23])[H:24])[H:31])[H:30].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tpi\t11\t2; 12\tpi\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CNC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
π_C-C > π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C[c:11]1[cH:10]cc[cH:13][cH:12]1)C(=O)NC.CC[O-].[Na+]>>[H:20][cH:10]=cc=[cH+:13].[cH:12]=[c:11]C[C:22](=[CH:21]C(=O)NC)[O-:23].CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
1661

---

[H:29][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:28])[H:27])[C:10]([H:25])([H:26])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[N:8]([H:21])[C:9]([H:22])([H:23])[H:24])[H:31])[H:30].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)NC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CNC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1cc[cH:10][cH:11]c1)C(=O)NC.CC[O-].[Na+]>>[H:20][cH:10]1ccc(c[cH+:11]1)C[C:22](=[CH:21]C(=O)NC)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1661

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[N:15]([C:16]([H:29])([H:30])[H:31])[C:17]([H:32])([H:33])[H:34])[H:28])[H:27].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CN(C)C(=O)[CH2:20][C:21](=O)Cc1ccccc1.[Na+]>>CC[O:10][CH2:20]C(=O)N(C)C.c1ccc(cc1)C[C-:21]=O.[Na+] 10=20;20,21=21
1663

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[N:15]([C:16]([H:29])([H:30])[H:31])[C:17]([H:32])([H:33])[H:34])[H:28])[H:27].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CN(C)C(=O)C[C:20](=O)[CH2:21]c1ccccc1.[Na+]>>CC[O:10][C:20](=O)CC(=O)N(C)C.[CH2-:21]c1ccccc1.[Na+] 10=20;20,21=21
1663

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[N:15]([C:16]([H:29])([H:30])[H:31])[C:17]([H:32])([H:33])[H:34])[H:28])[H:27].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].CN(C)C(=O)CC(=O)C[c:20]1cccc[cH:21]1.[Na+]>>CC[O:10][c:20]1([cH-:21]cccc1)CC(=O)CC(=O)N(C)C.[Na+] 10=20;20,21=21
1663

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[N:15]([C:16]([H:29])([H:30])[H:31])[C:17]([H:32])([H:33])[H:34])[H:28])[H:27].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1c[cH:10][cH:11]cc1)[C:22](=[O:23])N(C)C.CC[O-].[Na+]>>[H:20][cH:10]=cc(=cc=[cH+:11])CC(=O)[CH:21]=[C:22](N(C)C)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1663

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[N:15]([C:16]([H:29])([H:30])[H:31])[C:17]([H:32])([H:33])[H:34])[H:28])[H:27].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_N-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])[N:10]([CH3:11])C.CC[O-].[Na+]>>[H:20][N:10](C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[CH3+:11].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1663

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[N:15]([C:16]([H:29])([H:30])[H:31])[C:17]([H:32])([H:33])[H:34])[H:28])[H:27].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('26\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1ccc(cc1)CC(=O)[CH:21]([H:20])[C:22](=[O:23])N(C)C.CC[O-].[Na+]>>[H:10][H:20].CC[O-].CN(C)[C:22](=[CH:21]C(=O)Cc1cc[c+:11]cc1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1663

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[N:15]([C:16]([H:29])([H:30])[H:31])[C:17]([H:32])([H:33])[H:34])[H:28])[H:27].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('35\tsigma\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[Na+]>>[H:20][H:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[CH2+:11]C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1663

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C:11]([H:28])([H:29])[C:1](=[O:2])[C:3]([H:4])([H:21])[C:6](=[O:7])[N:8]([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27])[H:34])[H:33].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_N-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[C:11](=O)[N:10](C)C.CC[O-].[Na+]>>[H:20][N:10](C)C.CC[O-].c1ccc(cc1)C[C:22](=[CH:21][C+:11]=O)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1666

---

[H:10032][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10031])[H:10030])[C:10011]([H:10028])([H:10029])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10021])[C:10006](=[O:10007])[N:10008]([C:10009]([H:10022])([H:10023])[H:10024])[C:10010]([H:10025])([H:10026])[H:10027])[H:10034])[H:10033].[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C:11]([H:28])([H:29])[C:1](=[O:2])[C:3]([H:4])([H:21])[C:6](=[O:7])[N:8]([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27])[H:34])[H:33].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC[O-:10].CN(C)C(=O)CC(=O)Cc1ccccc1.[Na+]>>[H:20][O:10]CC.CN(C)C(=O)CC(=O)Cc1ccccc1.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC[O-].CN(C)[C:11](=O)[CH2:10]C(=O)Cc1ccccc1.[Na+]>>[H:20][CH2:10]C(=O)Cc1ccccc1.CC[O-].CN(C)[C+:11]=O.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1667

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[N:15]([C:16]([H:29])([H:30])[H:31])[C:17]([H:32])([H:33])[H:34])[H:28])[H:27].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t14\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1CC(=O)CC(=O)N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)C(=O)CC(=O)C[c:22]1[cH-:23]ccc[c:21]1.[Na+] 10=20;20,21=21,22;22,23=23
1668

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[N:15]([C:16]([H:29])([H:30])[H:31])[C:17]([H:32])([H:33])[H:34])[H:28])[H:27].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tpi\t9\t2; 10\tpi\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C CC[O-:10].CN(C)C(=O)CC(=O)C[c:21]1[cH:20]cc[cH:23][cH:22]1.[Na+]>>[cH-:23]=cc=[cH:20][O:10]CC.[cH:22]=[c:21]CC(=O)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
1668

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[N:15]([C:16]([H:29])([H:30])[H:31])[C:17]([H:32])([H:33])[H:34])[H:28])[H:27].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t13\t2; 14\tpi\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[c:23]([cH:22]1)CC(=O)CC(=O)N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.[cH:22]=[c:21]c=cc=[c-:23]CC(=O)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
1668

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[N:15]([C:16]([H:29])([H:30])[H:31])[C:17]([H:32])([H:33])[H:34])[H:28])[H:27].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].CN(C)[C:20](=[O:21])CC(=O)Cc1ccccc1.[Na+]>>CC[O:10][C:20](CC(=O)Cc1ccccc1)(N(C)C)[O-:21].[Na+] 10=20;20,21=21
1668

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[N:15]([C:16]([H:29])([H:30])[H:31])[C:17]([H:32])([H:33])[H:34])[H:28])[H:27].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_N-C CC[O-:10].C[N:20](C)[C:21](=O)CC(=O)Cc1ccccc1.[Na+]>>CC[O:10][N:20](C)C.c1ccc(cc1)CC(=O)C[C-:21]=O.[Na+] 10=20;20,21=21
1668

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[N:15]([C:16]([H:29])([H:30])[H:31])[C:17]([H:32])([H:33])[H:34])[H:28])[H:27].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](c1ccccc1)C(=O)CC(=O)N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)C(=O)CC(=O)[CH-:21]c1ccccc1.[Na+] 10=20;20,21=21
1668

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[N:15]([C:16]([H:29])([H:30])[H:31])[C:17]([H:32])([H:33])[H:34])[H:28])[H:27].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t19\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.C[CH2:11][O-:10].[Na+]>>[H:20][O-:10].C[CH2+:11].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1668

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C:11]([H:28])([H:29])[C:1](=[O:2])[C:3]([H:4])([H:21])[C:6](=[O:7])[N:8]([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27])[H:34])[H:33].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1[cH:10][cH:11]ccc1)C(=O)N(C)C.CC[O-].[Na+]>>[H:20][cH:10]1[cH+:11]cccc1C[C:22](=[CH:21]C(=O)N(C)C)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1671

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C:11]([H:28])([H:29])[C:1](=[O:2])[C:3]([H:4])([H:21])[C:6](=[O:7])[N:8]([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27])[H:34])[H:33].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tsigma\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.[CH3:11][CH2:10][O-].[Na+]>>[H:20][CH2:10][O-].[CH3+:11].CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1671

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C:11]([H:28])([H:29])[C:1](=[O:2])[C:3]([H:4])([H:21])[C:6](=[O:7])[N:8]([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27])[H:34])[H:33].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('31\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1cccc(c1)C[C:22](=[O:23])[CH:21]([H:20])C(=O)N(C)C.CC[O-].[Na+]>>[H:10][H:20].CC[O-].CN(C)C(=O)[CH:21]=[C:22](Cc1ccc[c+:11]c1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1671

---

[H:10032][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10031])[H:10030])[C:10011]([H:10028])([H:10029])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10021])[C:10006](=[O:10007])[N:10008]([C:10009]([H:10022])([H:10023])[H:10024])[C:10010]([H:10025])([H:10026])[H:10027])[H:10034])[H:10033].[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C:11]([H:28])([H:29])[C:1](=[O:2])[C:3]([H:4])([H:21])[C:6](=[O:7])[N:8]([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27])[H:34])[H:33].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC[O-:10].CN(C)C(=O)CC(=O)Cc1ccccc1.[Na+]>>[H:20][O:10]CC.CN(C)C(=O)CC(=O)Cc1ccccc1.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC[O-].CN(C)[C:13](=O)[CH2:12][C:11](=[O:10])Cc1ccccc1.[Na+]>>[H:20][O:10][C:11](=[CH2:12])Cc1ccccc1.CC[O-].CN(C)[C+:13]=O.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
1672

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6]#[N:7])[H:25])[H:24].[H:26][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C#N)C(=O)Cc1ccccc1.CC[O-:10].[Na+]>>[H-:21].CC[O:10][CH:20](C#N)C(=O)Cc1ccccc1.[Na+] 10=20;20,21=21
1673

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6]#[N:7])[H:25])[H:24].[H:26][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 6\tpi\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C#N [H:20][CH:21]([C:22]#[N:23])C(=O)Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)[CH:21]=[C:22]=[N-:23].[Na+] 10=20;20,21=21,22;22,23=23
1673

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6]#[N:7])[H:25])[H:24].[H:26][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t8\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](c1ccccc1)[C:22](=O)[CH2:23]C#N.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2-:23]C#N.c1ccc(cc1)[CH:21]=[C:22]=O.[Na+] 10=20;20,21=21,22;22,23=23
1673

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6]#[N:7])[H:25])[H:24].[H:26][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].c1ccc(cc1)[CH2:20][C:21](=O)CC#N.[Na+]>>CC[O:10][CH2:20]c1ccccc1.C([C-:21]=O)C#N.[Na+] 10=20;20,21=21
1673

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6]#[N:7])[H:25])[H:24].[H:26][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t10\t2; 9\tpi\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C CC[O-:10].c1c[cH:23][c:22]([cH:21][cH:20]1)CC(=O)CC#N.[Na+]>>[cH-:23]=cc=[cH:20][O:10]CC.[cH:21]=[c:22]CC(=O)CC#N.[Na+] 10=20;20,21=21,22;22,23=23
1673

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6]#[N:7])[H:25])[H:24].[H:26][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tpi\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].c1ccc([cH:20][cH:21]1)CC(=O)CC#N.[Na+]>>[cH-:21]=cc=cc(=[cH:20][O:10]CC)CC(=O)CC#N.[Na+] 10=20;20,21=21
1673

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6]#[N:7])[H:25])[H:24].[H:26][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\ts\tNone\t0')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > p_Na CC[O-:10].c1ccc(cc1)CC(=O)CC#N.[Na+:20]>>CC[O:10][Na:20].c1ccc(cc1)CC(=O)CC#N 10=20
1673

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6]#[N:7])[H:25])[H:24].[H:26][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])C[c:10]1cccc[cH:11]1.CC[O-].[Na+]>>[H:20][c:10]1(cccc[cH+:11]1)C[C:22](=[CH:21]C#N)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1673

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6]#[N:7])[H:25])[H:24].[H:26][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1[cH:10][cH:11]ccc1.CC[O-].[Na+]>>[H:20][cH:10]1[cH+:11]cccc1C[C:22](=[CH:21]C#N)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1673

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6]#[N:7])[H:25])[H:24].[H:26][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('26\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.[Na+]>>[H:20][H:10].[CH2+:11]C[O-].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1673

---

[H:10023][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10022])[H:10021])[C:10008]([H:10019])([H:10020])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10018])[C:10006]#[N:10007])[H:10025])[H:10024].[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6]#[N:7])[H:25])[H:24].[H:26][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC[O-:10].c1ccc(cc1)CC(=O)CC#N.[Na+]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)CC#N.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC[O-].c1ccc(cc1)C[C:11](=O)[CH2:10]C#N.[Na+]>>[H:20][CH2:10]C#N.CC[O-].c1ccc(cc1)C[C+:11]=O.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
1675

---

[H:24][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:23])[H:22])[C:6]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:19])[N+:13](=[O:14])[O-:15])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](C(=O)Cc1ccccc1)[N+](=O)[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)[CH-:21][N+](=O)[O-].[Na+] 10=20;20,21=21
1676

---

[H:24][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:23])[H:22])[C:6]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:19])[N+:13](=[O:14])[O-:15])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].c1ccc(cc1)C[C:20](=O)[CH2:21][N+](=O)[O-].[Na+]>>CC[O:10][C:20](=O)Cc1ccccc1.[CH2-:21][N+](=O)[O-].[Na+] 10=20;20,21=21
1676

---

[H:24][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:23])[H:22])[C:6]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:19])[N+:13](=[O:14])[O-:15])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t6\t2; 7\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][CH:21]([c:22]1cccc[cH:23]1)C(=O)C[N+](=O)[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.[cH-:23]1cccc[c:22]1=[CH:21]C(=O)C[N+](=O)[O-].[Na+] 10=20;20,21=21,22;22,23=23
1676

---

[H:24][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:23])[H:22])[C:6]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:19])[N+:13](=[O:14])[O-:15])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tpi\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].[cH:20]1[cH:21]cc(cc1)CC(=O)C[N+](=O)[O-].[Na+]>>[cH-:21]=cc(=cc=[cH:20][O:10]CC)CC(=O)C[N+](=O)[O-].[Na+] 10=20;20,21=21
1676

---

[H:24][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:23])[H:22])[C:6]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:19])[N+:13](=[O:14])[O-:15])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].[cH:21]1[cH:20]cc(cc1)CC(=O)C[N+](=O)[O-].[Na+]>>[cH-:21]=cc=c(c=[cH:20][O:10]CC)CC(=O)C[N+](=O)[O-].[Na+] 10=20;20,21=21
1676

---

[H:24][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:23])[H:22])[C:6]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:19])[N+:13](=[O:14])[O-:15])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t12\t2; 11\tpi\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C CC[O-:10].[cH:23]1[cH:22][cH:21][c:20](cc1)CC(=O)C[N+](=O)[O-].[Na+]>>[cH-:23]=cc=[c:20](CC(=O)C[N+](=O)[O-])[O:10]CC.[cH:22]=[cH:21].[Na+] 10=20;20,21=21,22;22,23=23
1676

---

[H:24][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:23])[H:22])[C:6]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:19])[N+:13](=[O:14])[O-:15])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tpi\t11\t2; 12\tpi\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
π_C-C > π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C[c:13]1[cH:12][cH:11][cH:10]cc1)[N+](=O)[O-].CC[O-].[Na+]>>[H:20][cH:10]=cc=[c+:13]C[C:22](=[CH:21][N+](=O)[O-])[O-:23].[cH:11]=[cH:12].CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
1676

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])/[O:2][H:4])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > π^*_O=C CC[O-:10].C[C:21](=[O:20])/C=C(/Cc1ccccc1)\O.[Na+]>>CC[O:10][O:20][C-:21](C)/C=C(/Cc1ccccc1)\O.[Na+] 10=20;20,21=21
1679

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])/[O:2][H:4])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cccc(c1)C/C(=C/C(=O)C)/O.CC[O-:10].[Na+]>>[H-:21].CC[O:10][c:20]1cccc(c1)C/C(=C/C(=O)C)/O.[Na+] 10=20;20,21=21
1679

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])/[O:2][H:4])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '10\tpi\t15\t2; 14\tpi\t13\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC[O-:10].CC(=O)/C=C(/C[c:20]1[cH:21][cH:22][cH:23]cc1)\O.[Na+]>>[cH-:23]=cc=[c:20](C/C(=C/C(=O)C)/O)[O:10]CC.[cH:22]=[cH:21].[Na+] 10=20;20,21=21,22;22,23=23
1679

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])/[O:2][H:4])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('1\tsigma\t9\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]/[C:10](=C\C(=O)C)/[CH2:11]c1ccccc1.CC[O-].[Na+]>>[H:20]/[C:10](=C\C(=O)C)/[O-:21].CC[O-].[CH2+:11]c1ccccc1.[Na+] 10,11=10,20;20,21=21
1679

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])/[O:2][H:4])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('7\tpi\t6\t2; 3\tpi\t1\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
π_C=C > π_O=C > σ^*_H-O [H:20][O:21]/[C:13](=[CH:12]\[C:11](=[O:10])C)/Cc1ccccc1.CC[O-].[Na+]>>[H:20][O:10][C:11](=[CH:12][C+:13](Cc1ccccc1)[O-:21])C.CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21
1679

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])/[O:2][H:4])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('1\tpi\t3\t2; 6\tpi\t7\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
π_C=O > π_C=C > σ^*_H-O [H:20][O:21]/[C:10](=[CH:11]\[C:12](=[O:13])C)/Cc1ccccc1.CC[O-].[Na+]>>[H:20][C:10](Cc1ccccc1)([CH:11]=[C:12](C)[O+:13])[O-:21].CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21
1679

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])/[O:2][H:4])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([H:34])[O-:5].[Na+:18]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('33\tsigma\t17\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)[O-].[H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.[Na+]>>[H:20][H:10].C[CH+:11][O-].CC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10,11=10,20;20,21=21
1679

---

[H:23][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:24])[H:25])[C:12]([H:28])([H:29])/[C:13](=[C:14](\[H:30])/[C:1](=[O:2])[Cl:15])/[O:16][H:31])[H:26])[H:27].[H:18][C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t28\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])Cl.[Na+] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](c1ccccc1)/C(=C/C(=O)Cl)/O.CC[O-:10].[Na+]>>[H-:21].CC[O:10][CH:20](c1ccccc1)/C(=C/C(=O)Cl)/O.[Na+] 10=20;20,21=21
1682

---

[H:23][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:24])[H:25])[C:12]([H:28])([H:29])/[C:13](=[C:14](\[H:30])/[C:1](=[O:2])[Cl:15])/[O:16][H:31])[H:26])[H:27].[H:18][C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tpi\t13\t2; 16\tsigma\t31\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])Cl.[Na+] 10=20;20,21=21
n_O > π^*_C=C > σ^*_O-H [H:23][O:22]/[C:21](=[CH:20]\C(=O)Cl)/Cc1ccccc1.CC[O-:10].[Na+]>>[H-:23].CC[O:10][CH:20]([C:21](=[O:22])Cc1ccccc1)C(=O)Cl.[Na+] 10=20;20,21=21,22;22,23=23
1682

---

[H:23][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:24])[H:25])[C:12]([H:28])([H:29])/[C:13](=[C:14](\[H:30])/[C:1](=[O:2])[Cl:15])/[O:16][H:31])[H:26])[H:27].[H:18][C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t6\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])Cl.[Na+] 10=20;20,21=21
σ_C:C > π^*_C=O CC[O-].[cH:11]1ccc(c[cH:10]1)C/C(=C/[C:20](=[O:21])Cl)/O.[Na+]>>CC[O-].c1cc2c[cH:10]([cH+:11]1)[C:20](C=C(C2)O)([O-:21])Cl.[Na+] 10,11=10,20;20,21=21
1682

---

[H:23][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:24])[H:25])[C:12]([H:28])([H:29])/[C:13](=[C:14](\[H:30])/[C:1](=[O:2])[Cl:15])/[O:16][H:31])[H:26])[H:27].[H:18][C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t25\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])Cl.[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][c:10]1ccccc1C/C(=C/[C:20](=[O:21])Cl)/O.CC[O-].[Na+]>>[H+:11].CC[O-].c1cc[c:10]2c(c1)CC(=C[C:20]2([O-:21])Cl)O.[Na+] 10,11=10,20;20,21=21
1682

---

[H:23][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:24])[H:25])[C:12]([H:28])([H:29])/[C:13](=[C:14](\[H:30])/[C:1](=[O:2])[Cl:15])/[O:16][H:31])[H:26])[H:27].[H:18][C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tpi\t11\t2; 10\tpi\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])Cl.[Na+] 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O CC[O-].[cH:10]1[cH:11][cH:12][c:13](cc1)C/C(=C/[C:20](=[O:21])Cl)/O.[Na+]>>[cH:11]=[cH:12].CC[O-].c1c[c+:13]C/C(=C/[C:20]([cH:10]1)([O-:21])Cl)/O.[Na+] 10,11=10,20;12,13=11,12;20,21=21
1682

---

[H:23][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:24])[H:25])[C:12]([H:28])([H:29])/[C:13](=[C:14](\[H:30])/[C:1](=[O:2])[Cl:15])/[O:16][H:31])[H:26])[H:27].[H:18][C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t11\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])Cl.[Na+] 10=20;20,21=21
σ_C:C > π^*_C=O CC[O-].c1[cH:11][cH:10]c(cc1)C/C(=C/[C:20](=[O:21])Cl)/O.[Na+]>>CC[O-].c1c[cH+:11][cH:10]2c(c1)CC(=C[C:20]2([O-:21])Cl)O.[Na+] 10,11=10,20;20,21=21
1682

---

[H:23][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:24])[H:25])[C:12]([H:28])([H:29])/[C:13](=[C:14](\[H:30])/[C:1](=[O:2])[Cl:15])/[O:16][H:31])[H:26])[H:27].[H:18][C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])Cl.[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O CC[O-].c1ccc(cc1)[CH2:10]/[C:11](=C/[C:20](=[O:21])Cl)/O.[Na+]>>CC[O-].c1ccc(cc1)[CH2:10][C:20](/C=[C+:11]/O)([O-:21])Cl.[Na+] 10,11=10,20;20,21=21
1682

---

[H:23][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:24])[H:25])[C:12]([H:28])([H:29])/[C:13](=[C:14](\[H:30])/[C:1](=[O:2])[Cl:15])/[O:16][H:31])[H:26])[H:27].[H:18][C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('15\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])Cl.[Na+] 10=20;20,21=21
n_Cl > π^*_C=O CC[O-].c1ccc(cc1)C/C(=C/[C:20](=[O:21])[Cl:10])/O.[Na+]>>CC[O-].c1ccc(cc1)C/C(=C/[C:20](=[Cl+:10])[O-:21])/O.[Na+] 10=20;20,21=21
1682

---

[H:23][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:24])[H:25])[C:12]([H:28])([H:29])/[C:13](=[C:14](\[H:30])/[C:1](=[O:2])[Cl:15])/[O:16][H:31])[H:26])[H:27].[H:18][C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O-:5].[Na+:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tpi\t13\t2; 16\tsigma\t31\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])Cl.[Na+] 10=20;20,21=21
σ_O-H > π_C=C > π^*_C=O [H:13][O:12]/[C:11](=[CH:10]\[C:20](=[O:21])Cl)/Cc1ccccc1.CC[O-].[Na+]>>[H+:13].CC[O-].c1ccc(cc1)C[C:11](=[O:12])[CH:10]=[C:20]([O-:21])Cl.[Na+] 10,11=10,20;12,13=11,12;20,21=21
1682

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tpi\t8\t2')
n_O > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
n_O > π^*_C=C CCO[C@](/[CH:20]=[C:21](/Cc1ccccc1)\O)([O-:10])Cl>>CCO[C@@]1([CH:20]([O:10]1)[C-:21](Cc2ccccc2)O)Cl 10=20;20,21=21
1685

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t22\t2')
n_O > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21]/[C:20](=C(\Cc1ccccc1)/O)/[C@]([O-:10])(OCC)Cl>>[H-:21].CCO[C@@]1(/[C:20](=C(/Cc2ccccc2)\O)/[O:10]1)Cl 10=20;20,21=21
1685

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '23\tsigma\t9\t2; 8\tpi\t7\t2')
n_O > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=C [H:20][CH:21](c1ccccc1)/[C:22](=[CH:23]/[C@]([O-:10])(OCC)Cl)/O>>[H:20][O:10][C@@]([CH-:23][C:22](=[CH:21]c1ccccc1)O)(OCC)Cl 10=20;20,21=21,22;22,23=23
1685

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@](/C=C(/[CH2:21][c:20]1ccccc1)\O)([O-:10])Cl>>CCO[C@](/C=C(/[CH2-:21])\O)([O:10][c:20]1ccccc1)Cl 10=20;20,21=21
1685

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '25\tsigma\t11\t2; 10\tpi\t15\t2')
n_O > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[cH:23][c:22]1C/C(=C/[C@]([O-:10])(OCC)Cl)/O>>[H:20][O:10][C@@](/C=C(/C[c:22]=[c:21]c=cc=[cH-:23])\O)(OCC)Cl 10=20;20,21=21,22;22,23=23
1685

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
π_C=C > σ^*_C-Cl CCO[C@:20](/[CH:11]=[C:10](/Cc1ccccc1)\O)([O-])[Cl:21]>>CCO[C@@:20]1([CH+:11][C:10]1(Cc2ccccc2)O)[O-].[Cl-:21] 10,11=10,20;20,21=21
1685

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t16\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
σ_C-O > σ^*_C-Cl CCO[C@:20](/C=[C:10](/Cc1ccccc1)\[OH:11])([O-])[Cl:21]>>CCO[C@@:20]1(C=[C:10]1Cc2ccccc2)[O-].[OH+:11].[Cl-:21] 10,11=10,20;20,21=21
1685

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
σ_C:C > σ^*_C-Cl CCO[C@:20](/C=C(/C[c:11]1cccc[cH:10]1)\O)([O-])[Cl:21]>>CCO[C@@:20]1(C=C(C[c+:11]2[cH:10]1cccc2)O)[O-].[Cl-:21] 10,11=10,20;20,21=21
1685

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('15\tpi\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
π_C-C > σ^*_C-Cl CCO[C@:20](/C=C(/C[c:11]1[cH:10]cccc1)\O)([O-])[Cl:21]>>CCO[C@:20]\1([cH:10]cccc[c+:11]C/C(=C1)/O)[O-].[Cl-:21] 10,11=10,20;20,21=21
1685

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
σ_O-C > σ^*_C-Cl CCO[C@:20](/C=[C:11](/Cc1ccccc1)\[OH:10])([O-])[Cl:21]>>CCO[C@:20](/C=[C+:11]/Cc1ccccc1)([OH:10])[O-].[Cl-:21] 10,11=10,20;20,21=21
1685

---

[H:10027][c:10013]1[c:10014]([c:10015]([c:10010]([c:10011]([c:10012]1[H:10026])[H:10025])[C:10009]([H:10023])([H:10024])/[C:10008](=[C:10007](\[H:10022])/[C@:10001]([O-:10002])([O:10006][C:10005]([H:10020])([H:10021])[C:10004]([H:10017])([H:10018])[H:10019])[Cl:10003])/[O:10016][H:10030])[H:10029])[H:10028].[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@](/C=C(/Cc1ccccc1)\O)([O-])Cl.CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.CCO[C@](/C=C(/Cc1ccccc1)\O)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-O > σ^*_C-Cl CC[O:11][C@:10](/C=C(/Cc1ccccc1)\O)([O-])Cl.CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-])[Cl:21]>>CC[O+:11].CCO[C@:20](/C=C(/Cc1ccccc1)\O)([C@@:10](/C=C(/Cc2ccccc2)\O)([O-])Cl)[O-].[Cl-:21] 10,11=10,20;20,21=21
1687

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-Cl CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_Cl-C CCO[C@@:21](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:20]>>CCO[C@@-:21](/C=C(/Cc1ccccc1)\O)[O:10][Cl:20] 10=20;20,21=21
1688

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '30\tsigma\t16\t2')
n_O > σ^*_C-Cl CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]/C(=C\[C@@]([O-:10])(OCC)Cl)/Cc1ccccc1>>[H:20][O:10][C@](/C=C(/Cc1ccccc1)\[O-:21])(OCC)Cl 10=20;20,21=21
1688

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t16\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
σ_C-O > σ^*_C-Cl CCO[C@@:20](/C=[C:10](/Cc1ccccc1)\[OH:11])([O-])[Cl:21]>>CCO[C@:20]1(C=[C:10]1Cc2ccccc2)[O-].[OH+:11].[Cl-:21] 10,11=10,20;20,21=21
1688

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('15\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
σ_C:C > σ^*_C-Cl CCO[C@@:20](/C=C(/Cc1[cH:10][cH:11]ccc1)\O)([O-])[Cl:21]>>CCO[C@:20]1(C=C(Cc2[cH:10]1[cH+:11]ccc2)O)[O-].[Cl-:21] 10,11=10,20;20,21=21
1688

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('17\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH2:11]CO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-])[Cl:21]>>[H:10][C@@:20](/C=C(/Cc1ccccc1)\O)([O-])OC[CH2+:11].[Cl-:21] 10,11=10,20;20,21=21
1688

---

[H:10027][c:10013]1[c:10014]([c:10015]([c:10010]([c:10011]([c:10012]1[H:10026])[H:10025])[C:10009]([H:10023])([H:10024])/[C:10008](=[C:10007](\[H:10022])/[C@@:10001]([O-:10002])([O:10006][C:10005]([H:10020])([H:10021])[C:10004]([H:10017])([H:10018])[H:10019])[Cl:10003])/[O:10016][H:10030])[H:10029])[H:10028].[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@](/C=C(/Cc1ccccc1)\O)([O-])Cl.CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.CCO[C@@](/C=C(/Cc1ccccc1)\O)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-O > σ^*_C-Cl CCO[C@@:10](/C=C(/Cc1ccccc1)\O)([O-:11])Cl.CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-])[Cl:21]>>CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([C@:10](/C=C(/Cc2ccccc2)\O)(OCC)Cl)[O-].[O:11].[Cl-:21] 10,11=10,20;20,21=21
1690

---

[H:10027][c:10013]1[c:10014]([c:10015]([c:10010]([c:10011]([c:10012]1[H:10026])[H:10025])[C:10009]([H:10023])([H:10024])/[C:10008](=[C:10007](\[H:10022])/[C@@:10001]([O-:10002])([O:10006][C:10005]([H:10020])([H:10021])[C:10004]([H:10017])([H:10018])[H:10019])[Cl:10003])/[O:10016][H:10030])[H:10029])[H:10028].[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10008\tpi\t10007\t2; 10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@](/C=C(/Cc1ccccc1)\O)([O-])Cl.CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.CCO[C@@](/C=C(/Cc1ccccc1)\O)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-Cl > π_C=C > σ^*_C-Cl CCO[C@@:12](/[CH:11]=[C:10](/Cc1ccccc1)\O)([O-])[Cl:13].CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-])[Cl:21]>>CCO[C@@:12](=[CH:11][C:10](Cc1ccccc1)([C@@:20](/C=C(/Cc2ccccc2)\O)([O-])OCC)O)[O-].[Cl-:21].[Cl+:13] 10,11=10,20;12,13=11,12;20,21=21
1690

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > σ^*_C:C CC[O-:10].[cH:20]1ccc(c[cH:21]1)C/C(=C/C(=O)OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][cH:20]1[cH-:21]cc(cc1)C/C(=C/C(=O)OC(=O)c2ccccc2)/O.[Na+] 10=20;20,21=21
1691

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t6\t2; 7\tpi\t8\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC[O-:10].[cH:21]1[cH:20]cc([cH:23][cH:22]1)C/C(=C/C(=O)OC(=O)c2ccccc2)/O.[Na+]>>[cH-:23]=c(c=[cH:20][O:10]CC)C/C(=C/C(=O)OC(=O)c1ccccc1)/O.[cH:21]=[cH:22].[Na+] 10=20;20,21=21,22;22,23=23
1691

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '39\tsigma\t19\t2; 18\tpi\t23\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[cH:23][c:22]1C(=O)OC(=O)/C=C(/Cc2ccccc2)\O.CC[O-:10].[Na+]>>[H:20][O:10]CC.[cH-:23]=cc=c[c:21]=[c:22]C(=O)OC(=O)/C=C(/Cc1ccccc1)\O.[Na+] 10=20;20,21=21,22;22,23=23
1691

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tpi\t18\t2; 19\tpi\t20\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)OC(=O)[c:21]2[cH:20]cc[cH:23][cH:22]2)/O.[Na+]>>[cH-:23]=cc=[cH:20][O:10]CC.[cH:22]=[c:21]C(=O)OC(=O)/C=C(/Cc1ccccc1)\O.[Na+] 10=20;20,21=21,22;22,23=23
1691

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2; 6\tpi\t11\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O CC[O-].[cH:12]1[cH:13]cc([cH:10][cH:11]1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>[cH:12]=[cH:11].[cH+:13]=cc1[cH:10][C:20](C=C(C1)O)([O-:21])OC(=O)c2ccccc2.CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21
1691

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tpi\t13\t2; 12\tsigma\t36\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
σ_C-H > π_C=C > π^*_C=O [H:13][CH:12](c1ccccc1)/[C:11](=[CH:10]/[C:20](=[O:21])OC(=O)c2ccccc2)/O.CC[O-].[Na+]>>[H+:13].CC[O-].c1ccc(cc1)[CH:12]=[C:11]([CH:10]=[C:20]([O-:21])OC(=O)c2ccccc2)O.[Na+] 10,11=10,20;12,13=11,12;20,21=21
1691

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('23\tpi\t18\t2; 19\tpi\t20\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O CC[O-].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)[c:11]2[cH:10]cc[cH:13][cH:12]2)/O.[Na+]>>[cH:12]=[c:11]C(=O)O[C:20]([cH:10]=cc=[cH+:13])(/C=C(/Cc1ccccc1)\O)[O-:21].CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21
1691

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('21\tsigma\t41\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][c:10]1ccc(cc1)C(=O)O[C:20](=[O:21])/C=C(/Cc2ccccc2)\O.CC[O-].[Na+]>>[H+:11].CC[O-].c1ccc(cc1)C/C(=C/[C:20]2([c:10]3ccc(cc3)C(=O)O2)[O-:21])/O.[Na+] 10,11=10,20;20,21=21
1691

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('23\tsigma\t22\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
σ_C:C > π^*_C=O CC[O-].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2[cH:10][cH:11]ccc2)/O.[Na+]>>CC[O-].c1ccc(cc1)C/C(=C/[C:20]2([cH:10]3[cH+:11]cccc3C(=O)O2)[O-:21])/O.[Na+] 10,11=10,20;20,21=21
1691

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2; 6\tpi\t11\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.[Na+]>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O.[Na+] 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O CC[O-].[cH:12]1[cH:13]cc([cH:10][cH:11]1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.[Na+]>>[cH:12]=[cH:11].[cH+:13]=cc1[cH:10][C:20](OC(=O)/C=C(/C1)\O)(c2ccccc2)[O-:21].CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21
1694

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('22\tpi\t21\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.[Na+]>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O.[Na+] 10=20;20,21=21
π_C-C > π^*_C=O CC[O-].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2c[cH:10][cH:11]cc2)/O.[Na+]>>[cH+:11]=cc=c1c[cH:10][C:20]1([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O.CC[O-].[Na+] 10,11=10,20;20,21=21
1694

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tpi\t13\t2; 24\tsigma\t44\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.[Na+]>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O.[Na+] 10=20;20,21=21
σ_O-H > π_C=C > π^*_C=O [H:13][O:12]/[C:11](=[CH:10]\C(=O)O[C:20](=[O:21])c1ccccc1)/Cc2ccccc2.CC[O-].[Na+]>>[H+:13].CC[O-].c1ccc(cc1)C[C:11](=[O:12])[CH:10]2C(=O)O[C:20]2(c3ccccc3)[O-:21].[Na+] 10,11=10,20;12,13=11,12;20,21=21
1694

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '32\tsigma\t7\t2; 6\tpi\t11\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)C/C(=C/C(=O)OC(=O)c2ccccc2)/O.CC[O-:10].[Na+]>>[H:20][O:10]CC.[cH-:23]=cc(=c[c:21]=[cH:22])C/C(=C/C(=O)OC(=O)c1ccccc1)/O.[Na+] 10=20;20,21=21,22;22,23=23
1696

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > σ^*_C:C CC[O-:10].c1cc[c:21]([cH:20]c1)C/C(=C/C(=O)OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][cH:20]1cccc[c-:21]1C/C(=C/C(=O)OC(=O)c2ccccc2)/O.[Na+] 10=20;20,21=21
1696

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t14\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].c1ccc(cc1)C/C(=[CH:21]/[C:20](=O)OC(=O)c2ccccc2)/O.[Na+]>>[H]/[C-:21]=C(/Cc1ccccc1)\O.CC[O:10][C:20](=O)OC(=O)c1ccccc1.[Na+] 10=20;20,21=21
1696

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tpi\t16\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > π^*_O=C CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:21](=[O:20])c2ccccc2)/O.[Na+]>>CC[O:10][O:20][C-:21](c1ccccc1)OC(=O)/C=C(/Cc2ccccc2)\O.[Na+] 10=20;20,21=21
1696

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tpi\t23\t2; 22\tpi\t21\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)OC(=O)[c:20]2[cH:21][cH:22][cH:23]cc2)/O.[Na+]>>[cH-:23]=cc=[c:20](C(=O)OC(=O)/C=C(/Cc1ccccc1)\O)[O:10]CC.[cH:22]=[cH:21].[Na+] 10=20;20,21=21,22;22,23=23
1696

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tpi\t23\t2; 22\tsigma\t42\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)C(=O)OC(=O)/C=C(/Cc2ccccc2)\O.CC[O-:10].[Na+]>>[H-:23].[cH:21]=[c:22]c=cc=[c:20](C(=O)OC(=O)/C=C(/Cc1ccccc1)\O)[O:10]CC.[Na+] 10=20;20,21=21,22;22,23=23
1696

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '31\tsigma\t6\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1)C/C(=C/C(=O)OC(=O)c2ccccc2)/O.CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C(=O)OC(=O)/C=C(/Cc2cc[c-:21]cc2)\O.[Na+] 10=20;20,21=21
1696

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '33\tsigma\t8\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccccc1C/C(=C/C(=O)OC(=O)c2ccccc2)/O.CC[O-:10].[Na+]>>[H:20][O:10]CC.c1ccc(cc1)C(=O)OC(=O)/C=C(/Cc2cccc[c-:21]2)\O.[Na+] 10=20;20,21=21
1696

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('16\tpi\t17\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
π_C=O > π^*_C=O CC[O-].c1ccc(cc1)C/C(=C/[C:20](=[O:21])O[C:10](=[O:11])c2ccccc2)/O.[Na+]>>CC[O-].c1ccc(cc1)C/C(=C/[C:20]2([C:10](O2)(c3ccccc3)[O+:11])[O-:21])/O.[Na+] 10,11=10,20;20,21=21
1696

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('17\tpi\t16\t2; 18\tsigma\t19\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
σ_C:C > π_O=C > π^*_C=O CC[O-].c1ccc(cc1)C/C(=C/[C:20](=[O:21])O[C:11](=[O:10])[c:12]2cccc[cH:13]2)/O.[Na+]>>CC[O-].c1ccc(cc1)C/C(=C/[C:20]2([O:10][C:11](=[c:12]3cccc[cH+:13]3)O2)[O-:21])/O.[Na+] 10,11=10,20;12,13=11,12;20,21=21
1696

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('18\tpi\t23\t2; 22\tpi\t21\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[Na+] 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O CC[O-].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)[c:10]2[cH:11][cH:12][cH:13]cc2)/O.[Na+]>>[cH:12]=[cH:11].[cH+:13]=cc=[c:10]1C(=O)O[C:20]1(/C=C(/Cc2ccccc2)\O)[O-:21].CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21
1696

---

[H:10041][c:10021]1[c:10022]([c:10023]([c:10018]([c:10019]([c:10020]1[H:10040])[H:10039])[C:10016](=[O:10017])[O:10015][C:10001](=[O:10002])/[C:10014](=[C:10013](/[C:10012]([H:10036])([H:10037])[c:10009]2[c:10010]([c:10011]([c:10006]([c:10007]([c:10008]2[H:10033])[H:10032])[H:10031])[H:10035])[H:10034])\[O:10024][H:10044])/[H:10038])[H:10043])[H:10042].[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10013\tpi\t10014\t2; 10001\tsigma\t10015\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)OC(=O)c2ccccc2)/O.c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.c1ccc(cc1)C/C(=C/C(=O)OC(=O)c2ccccc2)/O.[Na+] 10=20;20,21=21
σ_C-O > π_C=C > π^*_C=O CC[O-].c1ccc(cc1)C/[C:10](=[CH:11]/[C:12](=O)[O:13]C(=O)c2ccccc2)/O.c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[Na+]>>CC[O-].c1ccc(cc1)C/C(=C/[C:20]([C:10](Cc2ccccc2)([CH:11]=[C:12]=O)O)([O-:21])OC(=O)c3ccccc3)/O.c1ccc(cc1)C(=O)[O+:13].[Na+] 10,11=10,20;12,13=11,12;20,21=21
1698

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.[Na+]>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O.[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O [CH3:11][CH2:10][O-].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.[Na+]>>[CH3+:11].c1ccc(cc1)C/C(=C/C(=O)O[C:20]([CH2:10][O-])(c2ccccc2)[O-:21])/O.[Na+] 10,11=10,20;20,21=21
1699

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2; 6\tpi\t11\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.[Na+]>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O.[Na+] 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O CC[O-].[cH:12]1[cH:13]cc([cH:10][cH:11]1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.[Na+]>>[cH:12]=[cH:11].[cH+:13]=cc1[cH:10][C:20](OC(=O)/C=C(/C1)\O)(c2ccccc2)[O-:21].CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21
1699

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tpi\t6\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.[Na+]>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O.[Na+] 10=20;20,21=21
π_C-C > π^*_C=O CC[O-].[cH:11]1[cH:10]cc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.[Na+]>>[cH+:11]=cc=c1c[cH:10][C:20](OC(=O)/C=C(/C1)\O)(c2ccccc2)[O-:21].CC[O-].[Na+] 10,11=10,20;20,21=21
1699

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('18\tsigma\t19\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.[Na+]>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O.[Na+] 10=20;20,21=21
σ_C:C > π^*_C=O CC[O-].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])[c:10]2cccc[cH:11]2)/O.[Na+]>>CC[O-].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[c:10]2cccc[cH+:11]2)[O-:21])/O.[Na+] 10,11=10,20;20,21=21
1699

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('24\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.[Na+]>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O.[Na+] 10=20;20,21=21
n_O > π^*_C=O CC[O-].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/[OH:10].[Na+]>>CC[O-].c1ccc(cc1)CC2=CC(=O)O[C:20]([OH+:10]2)(c3ccccc3)[O-:21].[Na+] 10=20;20,21=21
1699

---

[H:41][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:40])[H:39])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:36])([H:37])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:33])[H:32])[H:31])[H:35])[H:34])\[O:24][H:44])/[H:38])[H:43])[H:42].[H:26][C:3]([H:27])([H:28])[C:4]([H:29])([H:30])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('33\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.[Na+]>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O.[Na+] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1ccccc1C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.CC[O-].[Na+]>>[H:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2cccc[c+:11]2)\O.CC[O-].[Na+] 10,11=10,20;20,21=21
1699

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tpi\t8\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C=C CCO[C@](/[CH:20]=[C:21](/Cc1ccccc1)\O)([O-:10])OC(=O)c2ccccc2>>CCO[C@@]1([CH:20]([O:10]1)[C-:21](Cc2ccccc2)O)OC(=O)c3ccccc3 10=20;20,21=21
1701

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '30\tsigma\t7\t2; 8\tsigma\t9\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=[C:22](\[CH2:23]c1ccccc1)/O)/[C@]([O-:10])(OCC)OC(=O)c2ccccc2>>[H:20][O:10][C@@]([C:21]#[C:22]O)(OCC)OC(=O)c1ccccc1.[CH2-:23]c1ccccc1 10=20;20,21=21,22;22,23=23
1701

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tpi\t10\t2; 9\tsigma\t8\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C CCO[C@](/C=[C:23](/[CH2:22][c:21]1[cH:20]cccc1)\O)([O-:10])OC(=O)c2ccccc2>>CCO[C@](/C=[C-:23]/O)([O:10][cH:20]=cc=cc=[c:21]=[CH2:22])OC(=O)c1ccccc1 10=20;20,21=21,22;22,23=23
1701

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t15\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO[C@](/C=C(/Cc1[cH:21][cH:20]ccc1)\O)([O-:10])OC(=O)c2ccccc2>>CCO[C@@]1(/C=C(/Cc2[cH-:21][cH:20](ccc2)[O:10]1)\O)OC(=O)c3ccccc3 10=20;20,21=21
1701

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '33\tsigma\t11\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccccc1C/C(=C/[C@]([O-:10])(OCC)OC(=O)c2ccccc2)/O>>[H:20][O:10][C@@](/C=C(/Cc1cccc[c-:21]1)\O)(OCC)OC(=O)c2ccccc2 10=20;20,21=21
1701

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C[CH2:10][O:11][C@:20](/C=C(/Cc1ccccc1)\O)([O-])[O:21]C(=O)c2ccccc2>>C[CH2:10][C@:20](/C=C(/Cc1ccccc1)\O)([O-])[O+:11].c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
1701

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tpi\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccc[cH:10][cH:11]1)\O)([O-])[O:21]C(=O)c2ccccc2>>[cH+:11]=c1ccc[cH:10][C@:20](/C=C(/C1)\O)([O-])OCC.c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
1701

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tpi\t8\t2; 16\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π_C=C > σ^*_C-O CCO[C@:20](/[CH:10]=[C:11](/Cc1ccccc1)\[OH:12])([O-])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[CH:10][C:11](=[OH+:12])Cc1ccccc1)[O-].c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;12=11;20,21=21
1701

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('24\tpi\t19\t2; 17\tpi\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C=O > π_C-C > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-])[O:21][C:12](=[O:13])[c:11]2[cH:10]cccc2>>CCO[C@@:20]([cH:10]=cc=cc=[c:11]=[C:12]([O-:21])[O+:13])(/C=C(/Cc1ccccc1)\O)[O-] 10,11=10,20;12,13=11,12;20,21=21
1701

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('24\tsigma\t23\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-])[O:21]C(=O)c2[cH:10][cH:11]ccc2>>CCO[C@:20](/C=C(/Cc1ccccc1)\O)([cH:10]2[cH+:11]cccc2C(=O)[O-:21])[O-] 10,11=10,20;20,21=21
1701

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('38\tsigma\t16\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_H-O > σ^*_C-O [H:10][O:11]/C(=C\[C@:20]([O-])(OCC)[O:21]C(=O)c1ccccc1)/Cc2ccccc2>>[H:10][C@:20](/C=C(/Cc1ccccc1)\[O+:11])([O-])OCC.c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
1701

---

[H:14][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:15])[H:16])[C:10](=[O:11])[O-:2])[H:17])[H:18].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C(=O)[O-:10]>>[H:20][O:10]C(=O)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_C:C [cH:21]1ccc(c[cH:20]1)C(=O)[O-:10].[OH3+]>>[cH-:21]1ccc2c[cH:20]1[O:10]C2=O.[OH3+] 10=20;20,21=21
1704

---

[H:14][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:15])[H:16])[C:10](=[O:11])[O-:2])[H:17])[H:18].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C(=O)[O-:10]>>[H:20][O:10]C(=O)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_C:C c1cc[c:20]([cH:21]c1)C(=O)[O-:10].[OH3+]>>[cH-:21]1cccc[c:20]12C(=O)[O:10]2.[OH3+] 10=20;20,21=21
1704

---

[H:14][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:15])[H:16])[C:10](=[O:11])[O-:2])[H:17])[H:18].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '7\tpi\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C(=O)[O-:10]>>[H:20][O:10]C(=O)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C c1c[cH:21][c:20](cc1)C(=O)[O-:10].[OH3+]>>[cH-:21]=cc=cc=[c:20]1C(=O)[O:10]1.[OH3+] 10=20;20,21=21
1704

---

[H:14][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:15])[H:16])[C:10](=[O:11])[O-:2])[H:17])[H:18].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10\tpi\t11\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C(=O)[O-:10]>>[H:20][O:10]C(=O)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > π^*_C=O c1ccc(cc1)[C:20](=[O:21])[O-:10].[OH3+]>>c1ccc(cc1)[C:20](=[O:10])[O-:21].[OH3+] 10=20;20,21=21
1704

---

[H:14][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:15])[H:16])[C:10](=[O:11])[O-:2])[H:17])[H:18].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '15\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C(=O)[O-:10]>>[H:20][O:10]C(=O)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1cccc(c1)C(=O)[O-:10].[OH3+]>>[H:20][O:10]C(=O)c1ccc[c-:21]c1.[OH3+] 10=20;20,21=21
1704

---

[H:14][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:15])[H:16])[C:10](=[O:11])[O-:2])[H:17])[H:18].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C(=O)[O-:10]>>[H:20][O:10]C(=O)c1ccccc1.[OH2:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].c1[cH:11][cH:10]c(cc1)C(=O)[O-]>>[H:20][cH:10]1[cH+:11]cccc1C(=O)[O-].[OH2:21] 10,11=10,20;20,21=21
1704

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t25\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CO[C@@](/C=C(/Cc1ccccc1)\O)([O-:10])OC(=O)c2ccccc2>>[H-:21].c1ccc(cc1)C/C(=C/[C@@]2(OC[CH2:20][O:10]2)OC(=O)c3ccccc3)/O 10=20;20,21=21
1707

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '25\tsigma\t4\t2; 5\tsigma\t6\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23][C@@](/C=C(/Cc1ccccc1)\O)([O-:10])OC(=O)c2ccccc2>>[H:20][O:10][C@](/C=C(/Cc1ccccc1)\O)([O-:23])OC(=O)c2ccccc2.[CH2:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
1707

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-C C[CH2:21][O:20][C@@](/C=C(/Cc1ccccc1)\O)([O-:10])OC(=O)c2ccccc2>>C[CH2-:21].c1ccc(cc1)C/C(=C/[C@]2([O:10][O:20]2)OC(=O)c3ccccc3)/O 10=20;20,21=21
1707

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '34\tsigma\t12\t2; 13\tpi\t14\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)C/C(=C/[C@@]([O-:10])(OCC)OC(=O)c2ccccc2)/O>>[H:20][O:10][C@](/C=C(/Cc(=c[c:21]=[cH:22])c=[cH-:23])\O)(OCC)OC(=O)c1ccccc1 10=20;20,21=21,22;22,23=23
1707

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t17\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-C CCO[C@@](/C=C(/Cc1ccccc1)\O)([O-:10])[O:20][C:21](=O)c2ccccc2>>CCO[C@@]1([O:20][O:10]1)/C=C(/Cc2ccccc2)\O.c1ccc(cc1)[C-:21]=O 10=20;20,21=21
1707

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tpi\t19\t2; 17\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-O CCO[C@@](/C=C(/Cc1ccccc1)\O)([O-:10])[O:23][C:22](=O)[c:21]2[cH:20]cccc2>>CCO[C@](/C=C(/Cc1ccccc1)\O)([O-:23])[O:10][cH:20]=cc=cc=[c:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
1707

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tsigma\t20\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO[C@@](/C=C(/Cc1ccccc1)\O)([O-:10])OC(=O)[c:20]2cccc[cH:21]2>>CCO[C@@]1(OC(=O)[c:20]2([cH-:21]cccc2)[O:10]1)/C=C(/Cc3ccccc3)\O 10=20;20,21=21
1707

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C[CH2:11][O:10][C@@:20](/C=C(/Cc1ccccc1)\O)([O-])[O:21]C(=O)c2ccccc2>>C[CH2+:11].c1ccc(cc1)C/C(=C/[C@:20](=[O:10])[O-])/O.c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
1707

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t16\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O CCO[C@@:20](/C=[C:10](/Cc1ccccc1)\[OH:11])([O-])[O:21]C(=O)c2ccccc2>>CCO[C@:20]1(C=[C:10]1Cc2ccccc2)[O-].c1ccc(cc1)C(=O)[O-:21].[OH+:11] 10,11=10,20;20,21=21
1707

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('21\tpi\t20\t2; 19\tpi\t24\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-])[O:21]C(=O)[c:12]2[cH:13]cc[cH:10][cH:11]2>>[cH:11]=[c:12]C(=O)[O-:21].[cH+:13]=cc=[cH:10][C@@:20](/C=C(/Cc1ccccc1)\O)([O-])OCC 10,11=10,20;12,13=11,12;20,21=21
1707

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('21\tsigma\t22\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-])[O:21]C(=O)c2cc[cH:11][cH:10]c2>>CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([cH:10]2cc(cc[cH+:11]2)C(=O)[O-:21])[O-] 10,11=10,20;20,21=21
1707

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('24\tsigma\t23\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-])[O:21]C(=O)c2[cH:10][cH:11]ccc2>>CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([cH:10]2[cH+:11]cccc2C(=O)[O-:21])[O-] 10,11=10,20;20,21=21
1707

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('24\tpi\t19\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-])[O:21]C(=O)[c:11]2[cH:10]cccc2>>CCO[C@:20]([cH:10]=cc=cc=[c+:11]C(=O)[O-:21])(/C=C(/Cc1ccccc1)\O)[O-] 10,11=10,20;20,21=21
1707

---

[H:10041][c:10022]1[c:10023]([c:10024]([c:10019]([c:10020]([c:10021]1[H:10040])[H:10039])[C:10017](=[O:10018])[O:10003][C@:10001](/[C:10007](=[C:10008](/[C:10009]([H:10031])([H:10032])[c:10010]2[c:10015]([c:10014]([c:10013]([c:10012]([c:10011]2[H:10033])[H:10034])[H:10035])[H:10036])[H:10037])\[O:10016][H:10038])/[H:10030])([O-:10002])[O:10006][C:10005]([H:10028])([H:10029])[C:10004]([H:10025])([H:10026])[H:10027])[H:10043])[H:10042].[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10008\tpi\t10007\t2; 10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](/C=C(/Cc1ccccc1)\O)([O-])OC(=O)c2ccccc2.CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.CCO[C@@](/C=C(/Cc1ccccc1)\O)([O-])OC(=O)c2ccccc2.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-O > π_C=C > σ^*_C-O CCO[C@@:12](/[CH:11]=[C:10](/Cc1ccccc1)\O)([O-:13])OC(=O)c2ccccc2.CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-])[O:21]C(=O)c2ccccc2>>CCO[C@@:12](=[CH:11][C:10](Cc1ccccc1)([C@@:20](/C=C(/Cc2ccccc2)\O)([O-])OCC)O)OC(=O)c3ccccc3.c1ccc(cc1)C(=O)[O-:21].[O:13] 10,11=10,20;12,13=11,12;20,21=21
1709

---

[H:10041][c:10022]1[c:10023]([c:10024]([c:10019]([c:10020]([c:10021]1[H:10040])[H:10039])[C:10017](=[O:10018])[O:10003][C@:10001](/[C:10007](=[C:10008](/[C:10009]([H:10031])([H:10032])[c:10010]2[c:10015]([c:10014]([c:10013]([c:10012]([c:10011]2[H:10033])[H:10034])[H:10035])[H:10036])[H:10037])\[O:10016][H:10038])/[H:10030])([O-:10002])[O:10006][C:10005]([H:10028])([H:10029])[C:10004]([H:10025])([H:10026])[H:10027])[H:10043])[H:10042].[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](/C=C(/Cc1ccccc1)\O)([O-])OC(=O)c2ccccc2.CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.CCO[C@@](/C=C(/Cc1ccccc1)\O)([O-])OC(=O)c2ccccc2.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O CC[O:11][C@@:10](/C=C(/Cc1ccccc1)\O)([O-])OC(=O)c2ccccc2.CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-])[O:21]C(=O)c2ccccc2>>CC[O+:11].CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([C@@:10](/C=C(/Cc2ccccc2)\O)([O-])OC(=O)c3ccccc3)[O-].c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
1709

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t1\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_C-C CCO[C@:21]([c:20]1ccccc1)([O-:10])OC(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@-:21]([O:10][c:20]1ccccc1)OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21
1710

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > π^*_C-C CCO[C@](c1ccc[cH:20][cH:21]1)([O-:10])OC(=O)/C=C(/Cc2ccccc2)\O>>[cH-:21]=c1ccc[cH:20][O:10][C@@]1(OCC)OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21
1710

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '34\tsigma\t12\t2; 11\tpi\t10\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1[C@]([O-:10])(OCC)OC(=O)/C=C(/Cc2ccccc2)\O>>[H:20][O:10][C@@](c(=cc=[cH-:23])[c:21]=[cH:22])(OCC)OC(=O)/C=C(/Cc1ccccc1)\O 10=20;20,21=21,22;22,23=23
1710

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_C:C CCO[C@](c1[cH:20][cH:21]ccc1)([O-:10])OC(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@]1(c2ccc[cH-:21][cH:20]2[O:10]1)OC(=O)/C=C(/Cc3ccccc3)\O 10=20;20,21=21
1710

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '23\tpi\t18\t2; 17\tsigma\t36\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][CH:22]([c:21]1[cH:20]cccc1)/C(=C/C(=O)O[C@@](c2ccccc2)([O-:10])OCC)/O>>[H-:23].CCO[C@@]1([O:10][cH:20]cccc[c:21]=[CH:22]/C(=C/C(=O)O1)/O)c2ccccc2 10=20;20,21=21,22;22,23=23
1710

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '42\tsigma\t23\t2; 18\tsigma\t19\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1C/C(=C/C(=O)O[C@@](c2ccccc2)([O-:10])OCC)/O>>[H:20][O:10][C@@](c1ccccc1)(OCC)OC(=O)/C=C(/C[c:22]2[cH-:23]ccc[c:21]2)\O 10=20;20,21=21,22;22,23=23
1710

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tpi\t23\t2; 22\tpi\t21\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CCO[C@](c1ccccc1)([O-:10])OC(=O)/C=C(/C[c:20]2[cH:21][cH:22][cH:23]cc2)\O>>[cH-:23]=cc=[c:20]1C/C(=C/C(=O)O[C@]([O:10]1)(c2ccccc2)OCC)/O.[cH:22]=[cH:21] 10=20;20,21=21,22;22,23=23
1710

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '38\tsigma\t19\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccccc1C/C(=C/C(=O)O[C@@](c2ccccc2)([O-:10])OCC)/O>>[H:20][O:10][C@@](c1ccccc1)(OCC)OC(=O)/C=C(/Cc2cccc[c-:21]2)\O 10=20;20,21=21
1710

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_C:C > σ^*_C-O CCO[C@:20](c1cc[cH:10][cH:11]c1)([O-])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20]1([cH:10]2ccc1c[cH+:11]2)[O-].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10,11=10,20;20,21=21
1710

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('18\tsigma\t17\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_C-C > σ^*_C-O CCO[C@:20](c1ccccc1)([O-])[O:21]C(=O)/C=C(/[CH2:11][c:10]2ccccc2)\O>>CCO[C@@:20]([c:10]1ccccc1)(c2ccccc2)[O-].[CH2+:11]/C(=C/C(=O)[O-:21])/O 10,11=10,20;20,21=21
1710

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('21\tpi\t22\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
π_C-C > σ^*_C-O CCO[C@:20](c1ccccc1)([O-])[O:21]C(=O)/C=C(/Cc2c[cH:11][cH:10]cc2)\O>>[cH+:11]=cc(=cc=[cH:10][C@:20](c1ccccc1)([O-])OCC)C/C(=C/C(=O)[O-:21])/O 10,11=10,20;20,21=21
1710

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('21\tpi\t22\t2; 23\tsigma\t42\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_C-H > π_C-C > σ^*_C-O [H:13][c:12]1[cH:11][cH:10]ccc1C/C(=C/C(=O)[O:21][C@@:20](c2ccccc2)([O-])OCC)/O>>[H+:13].[cH:11]=[c:12]c(=cc=[cH:10][C@:20](c1ccccc1)([O-])OCC)C/C(=C/C(=O)[O-:21])/O 10,11=10,20;12,13=11,12;20,21=21
1710

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('15\tpi\t16\t2; 24\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > π_C=C > σ^*_C-O CCO[C@:20](c1ccccc1)([O-])[O:21]C(=O)/[CH:10]=[C:11](/Cc2ccccc2)\[OH:12]>>CCO[C@:20](c1ccccc1)([CH:10]([C:11](=[OH+:12])Cc2ccccc2)C(=O)[O-:21])[O-] 10,11=10,20;12=11;20,21=21
1710

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('40\tsigma\t21\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][c:11]1ccc(cc1)C/C(=C/C(=O)[O:21][C@@:20](c2ccccc2)([O-])OCC)/O>>[H:10][C@:20](c1ccccc1)([O-])OCC.c1cc(cc[c+:11]1)C/C(=C/C(=O)[O-:21])/O 10,11=10,20;20,21=21
1710

---

[H:10040][c:10021]1[c:10022]([c:10023]([c:10018]([c:10019]([c:10020]1[H:10039])[H:10038])[C:10017]([H:10036])([H:10037])/[C:10016](=[C:10015](\[H:10035])/[C:10013](=[O:10014])[O:10003][C@@:10001]([c:10007]2[c:10012]([c:10011]([c:10010]([c:10009]([c:10008]2[H:10030])[H:10031])[H:10032])[H:10033])[H:10034])([O-:10002])[O:10006][C:10005]([H:10028])([H:10029])[C:10004]([H:10025])([H:10026])[H:10027])/[O:10024][H:10043])[H:10042])[H:10041].[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](c1ccccc1)([O-])OC(=O)/C=C(/Cc2ccccc2)\O.CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.CCO[C@](c1ccccc1)([O-])OC(=O)/C=C(/Cc2ccccc2)\O.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_O-C > σ^*_C-O CCO[C@:11](c1ccccc1)([O-])[O:10]C(=O)/C=C(/Cc2ccccc2)\O.CCO[C@:20](c1ccccc1)([O-])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@+:11](c1ccccc1)[O-].CCO[C@@:20](c1ccccc1)([O-])[O:10]C(=O)/C=C(/Cc2ccccc2)\O.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10,11=10,20;20,21=21
1712

---

[H:10040][c:10021]1[c:10022]([c:10023]([c:10018]([c:10019]([c:10020]1[H:10039])[H:10038])[C:10017]([H:10036])([H:10037])/[C:10016](=[C:10015](\[H:10035])/[C:10013](=[O:10014])[O:10003][C@@:10001]([c:10007]2[c:10012]([c:10011]([c:10010]([c:10009]([c:10008]2[H:10030])[H:10031])[H:10032])[H:10033])[H:10034])([O-:10002])[O:10006][C:10005]([H:10028])([H:10029])[C:10004]([H:10025])([H:10026])[H:10027])/[O:10024][H:10043])[H:10042])[H:10041].[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](c1ccccc1)([O-])OC(=O)/C=C(/Cc2ccccc2)\O.CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.CCO[C@](c1ccccc1)([O-])OC(=O)/C=C(/Cc2ccccc2)\O.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_C-O CCO[C@](c1ccccc1)([O-])[O:10]C(=O)/C=C(/Cc2ccccc2)\O.CCO[C@:20](c1ccccc1)([O-])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@](c1ccccc1)([O-])[O+:10](C(=O)/C=C(/Cc2ccccc2)\O)[C@:20](c3ccccc3)([O-])OCC.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
1712

---

[H:18][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:19])[H:20])[C:10]([H:23])([H:24])/[C:11](=[C:12](\[H:25])/[C:13](=[O:14])[O-:2])/[O:15][H:26])[H:21])[H:22].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tpi\t9\t2; 8\tpi\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C/C(=C/C(=O)[O-:10])/O>>[H:20][O:10]C(=O)/C=C(/Cc1ccccc1)\O.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C [cH:20]1[cH:21][cH:22][c:23](cc1)C/C(=C/C(=O)[O-:10])/O.[OH3+]>>[cH:21]=[cH:22].c1c[c-:23]C/C(=C/C(=O)[O:10][cH:20]1)/O.[OH3+] 10=20;20,21=21,22;22,23=23
1713

---

[H:18][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:19])[H:20])[C:10]([H:23])([H:24])/[C:11](=[C:12](\[H:25])/[C:13](=[O:14])[O-:2])/[O:15][H:26])[H:21])[H:22].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('9\tpi\t3\t2; 4\tpi\t6\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C/C(=C/C(=O)[O-:10])/O>>[H:20][O:10]C(=O)/C=C(/Cc1ccccc1)\O.[OH2:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_H-O [H:20][OH2+:21].[cH:11]1[cH:10]cc([cH:13][cH:12]1)C/C(=C/C(=O)[O-])/O>>[H:20][cH:10]=cc(=[cH+:13])C/C(=C/C(=O)[O-])/O.[cH:11]=[cH:12].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
1713

---

[H:18][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:19])[H:20])[C:10]([H:23])([H:24])/[C:11](=[C:12](\[H:25])/[C:13](=[O:14])[O-:2])/[O:15][H:26])[H:21])[H:22].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C/C(=C/C(=O)[O-:10])/O>>[H:20][O:10]C(=O)/C=C(/Cc1ccccc1)\O.[OH2:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].c1[cH:11][cH:10]c(cc1)C/C(=C/C(=O)[O-])/O>>[H:20][cH:10]1[cH+:11]cccc1C/C(=C/C(=O)[O-])/O.[OH2:21] 10,11=10,20;20,21=21
1713

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t25\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CO[C@@](c1ccccc1)([O-:10])OC(=O)/C=C(/Cc2ccccc2)\O>>[H-:21].c1ccc(cc1)C/C(=C/C(=O)O[C@]2(OC[CH2:20][O:10]2)c3ccccc3)/O 10=20;20,21=21
1716

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t13\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@](c1ccccc1)([O-:10])O[C:21](=O)/[CH:20]=C(/Cc2ccccc2)\O>>CCO[C@@](c1ccccc1)([O:10]/[CH:20]=C(/Cc2ccccc2)\O)O[C-:21]=O 10=20;20,21=21
1716

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '36\tsigma\t17\t2; 16\tpi\t15\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=C [H:20][CH:21](c1ccccc1)/[C:22](=[CH:23]/C(=O)O[C@](c2ccccc2)([O-:10])OCC)/O>>[H:20][O:10][C@](c1ccccc1)(OCC)OC(=O)[CH-:23][C:22](=[CH:21]c2ccccc2)O 10=20;20,21=21,22;22,23=23
1716

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tpi\t16\t2; 17\tsigma\t36\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-H [H:23][CH:22](c1ccccc1)/[C:21](=[CH:20]/C(=O)O[C@](c2ccccc2)([O-:10])OCC)/O>>[H-:23].CCO[C@]1([O:10][CH:20](C(=O)O1)[C:21](=[CH:22]c2ccccc2)O)c3ccccc3 10=20;20,21=21,22;22,23=23
1716

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '42\tsigma\t23\t2; 18\tsigma\t17\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[CH2:23]/C(=C/C(=O)O[C@](c2ccccc2)([O-:10])OCC)/O>>[H:20][O:10][C@](c1ccccc1)(OCC)OC(=O)/C=C(/[CH2-:23])\O.c1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
1716

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tsigma\t39\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cccc(c1)C/C(=C/C(=O)O[C@](c2ccccc2)([O-:10])OCC)/O>>[H-:21].CCO[C@]1([O:10][c:20]2cccc(c2)C/C(=C/C(=O)O1)/O)c3ccccc3 10=20;20,21=21
1716

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tpi\t23\t2; 22\tpi\t21\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CCO[C@@](c1ccccc1)([O-:10])OC(=O)/C=C(/C[c:20]2[cH:21][cH:22][cH:23]cc2)\O>>[cH-:23]=cc=[c:20]1C/C(=C/C(=O)O[C@@]([O:10]1)(c2ccccc2)OCC)/O.[cH:22]=[cH:21] 10=20;20,21=21,22;22,23=23
1716

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '23\tpi\t18\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > π^*_C-C CCO[C@@](c1ccccc1)([O-:10])OC(=O)/C=C(/C[c:21]2[cH:20]cccc2)\O>>CCO[C@]1([O:10][cH:20]cccc[c-:21]C/C(=C/C(=O)O1)/O)c2ccccc2 10=20;20,21=21
1716

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('32\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][c:11]1ccc(cc1)[C@@:20]([O-])(OCC)[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>[H:10][C@@:20](c1cc[c+:11]cc1)([O-])OCC.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10,11=10,20;20,21=21
1716

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[H:23])/[O:2][H:4])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t3\t2; 6\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20]/[C:21](=C(\Cc1ccccc1)/O)/[C:22](=O)[O:23]C.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[O-:23].c1ccc(cc1)CC(=[C:21]=[C:22]=O)O.[Na+] 10=20;20,21=21,22;22,23=23
1719

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[H:23])/[O:2][H:4])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '16\tpi\t11\t2; 10\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C CC[O-:10].COC(=O)/C=[C:23](/[CH2:22][c:21]1[cH:20]cccc1)\O.[Na+]>>CC[O:10][cH:20]=cc=cc=[c:21]=[CH2:22].COC(=O)/C=[C-:23]/O.[Na+] 10=20;20,21=21,22;22,23=23
1719

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[H:23])/[O:2][H:4])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][O:21]/C(=C\[C:11](=[O:10])OC)/Cc1ccccc1.CC[O-].[Na+]>>[H:20][O:10][C+:11](/C=C(/Cc1ccccc1)\[O-:21])OC.CC[O-].[Na+] 10,11=10,20;20,21=21
1719

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[H:23])/[O:2][H:4])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('18\tsigma\t5\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.C[CH2:10][O-:11].[Na+]>>[H:20][CH2:10]C.COC(=O)/C=C(/Cc1ccccc1)\[O-:21].[O:11].[Na+] 10,11=10,20;20,21=21
1719

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-O CC[O-:10].CCOC(=O)/C=[C:20](/Cc1ccccc1)\[OH:21].[Na+]>>CC[O:10]/[C:20](=C\C(=O)OCC)/Cc1ccccc1.[OH-:21].[Na+] 10=20;20,21=21
1722

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].CCOC(=O)/C=[C:20](/[CH2:21]c1ccccc1)\O.[Na+]>>CC[O:10]/[C:20](=C\C(=O)OCC)/O.[CH2-:21]c1ccccc1.[Na+] 10=20;20,21=21
1722

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t3\t2; 6\tpi\t7\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > π^*_C=C > π^*_C=O CC[O-:10].CCO[C:22](=[O:23])/[CH:21]=[C:20](/Cc1ccccc1)\O.[Na+]>>CCO[C:22](=[CH:21][C:20](Cc1ccccc1)(O)[O:10]CC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
1722

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_O-C CC[O-:10].CC[O:20][C:21](=O)/C=C(/Cc1ccccc1)\O.[Na+]>>CC[O:20][O:10]CC.c1ccc(cc1)C/C(=C/[C-:21]=O)/O.[Na+] 10=20;20,21=21
1722

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_O-C CC[O-:10].C[CH2:21][O:20]C(=O)/C=C(/Cc1ccccc1)\O.[Na+]>>C[CH2-:21].CC[O:10][O:20]C(=O)/C=C(/Cc1ccccc1)\O.[Na+] 10=20;20,21=21
1722

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '24\tsigma\t10\t2; 9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23]C(=O)/C=C(/Cc1ccccc1)\O.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:22]=[CH2:21].c1ccc(cc1)C/C(=C/C(=O)[O-:23])/O.[Na+] 10=20;20,21=21,22;22,23=23
1722

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '33\tsigma\t17\t2; 12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1C/C(=C/C(=O)OCC)/O.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/C[c:22]1[cH-:23]ccc[c:21]1)\O.[Na+] 10=20;20,21=21,22;22,23=23
1722

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t29\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccccc1C/C(=C/C(=O)OCC)/O.CC[O-:10].[Na+]>>[H-:21].CC[O:10][c:20]1ccccc1C/C(=C/C(=O)OCC)/O.[Na+] 10=20;20,21=21
1722

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21][O-:10].CCOC(=O)/C=C(/Cc1ccccc1)\O.[Na+]>>CCOC(=O)/C=C(/Cc1ccccc1)\O.[CH3:20][O:10][CH2-:21].[Na+] 10=20;20,21=21
1722

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '20\ts\tNone\t0')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > p_Na CC[O-:10].CCOC(=O)/C=C(/Cc1ccccc1)\O.[Na+:20]>>CCOC(=O)/C=C(/Cc1ccccc1)\O.CC[O:10][Na:20] 10=20
1722

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('6\tsigma\t3\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]/C(=[CH:11]\[C:10](=O)OCC)/Cc1ccccc1.CC[O-].[Na+]>>[H]/[C+:11]=C(/Cc1ccccc1)\[O-:21].[H:20][C:10](=O)OCC.CC[O-].[Na+] 10,11=10,20;20,21=21
1722

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('17\tpi\t12\t2; 11\tsigma\t27\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_H-O [H:13][CH:12]([c:11]1[cH:10]cccc1)/C(=C/C(=O)OCC)/[O:21][H:20].CC[O-].[Na+]>>[H+:13].[H:20][cH:10]=cc=cc=[c:11]=[CH:12]/C(=C/C(=O)OCC)/[O-:21].CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21
1722

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('12\tpi\t17\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/C[c:10]1[cH:11]cccc1.CC[O-].[Na+]>>[H:20][c:10](=cc=cc=[cH+:11])C/C(=C/C(=O)OCC)/[O-:21].CC[O-].[Na+] 10,11=10,20;20,21=21
1722

---

[H:29][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:28])[H:27])[C:10]([H:25])([H:26])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[N:8]([H:21])[C:9]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t2\t2; 1\tpi\t3\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CNC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-O > π^*_C=C [H:20][O:21]/[C:22](=[CH:23]\C(=O)NC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CNC(=O)[CH-:23][C:22](=[O:21])Cc1ccccc1.[Na+] 10=20;20,21=21,22;22,23=23
1725

---

[H:29][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:28])[H:27])[C:10]([H:25])([H:26])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[N:8]([H:21])[C:9]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '3\tpi\t1\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CNC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > π^*_C=C CC[O-:10].CNC(=O)/[CH:20]=[C:21](/Cc1ccccc1)\O.[Na+]>>CC[O:10][CH:20]([C-:21](Cc1ccccc1)O)C(=O)NC.[Na+] 10=20;20,21=21
1725

---

[H:29][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:28])[H:27])[C:10]([H:25])([H:26])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[N:8]([H:21])[C:9]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t3\t2; 6\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CNC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20]/[C:21](=C(\Cc1ccccc1)/O)/[C:22](=O)[NH:23]C.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[NH-:23].c1ccc(cc1)CC(=[C:21]=[C:22]=O)O.[Na+] 10=20;20,21=21,22;22,23=23
1725

---

[H:29][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:28])[H:27])[C:10]([H:25])([H:26])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[N:8]([H:21])[C:9]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('7\tpi\t6\t2; 3\tsigma\t20\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CNC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13]/[C:12](=C(\Cc1ccccc1)/[O:21][H:20])/[C:11](=[O:10])NC.CC[O-].[Na+]>>[H+:13].[H:20][O:10][C:11](=[C:12]=C(Cc1ccccc1)[O-:21])NC.CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21
1725

---

[H:29][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:28])[H:27])[C:10]([H:25])([H:26])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[N:8]([H:21])[C:9]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30].[H:32][C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[O-:5].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('35\tsigma\t18\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CNC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)[O-].[H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.[Na+]>>[H:20][H:10].C[CH+:11][O-].CNC(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10,11=10,20;20,21=21
1725

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C:11]([H:28])([H:29])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[N:8]([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27])/[O:2][H:4])[H:34])[H:33].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t38\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)[O-:10].CN(C)C(=O)/C=C(/Cc1ccccc1)\O.[Na+]>>[H-:21].C[CH:20]=[O:10].CN(C)C(=O)/C=C(/Cc1ccccc1)\O.[Na+] 10=20;20,21=21
1728

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C:11]([H:28])([H:29])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[N:8]([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27])/[O:2][H:4])[H:34])[H:33].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '22\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]N(C)C(=O)/C=C(/Cc1ccccc1)\O.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN([CH2-:21])C(=O)/C=C(/Cc1ccccc1)\O.[Na+] 10=20;20,21=21
1728

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C:11]([H:28])([H:29])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[N:8]([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27])/[O:2][H:4])[H:34])[H:33].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('17\tpi\t12\t2; 13\tpi\t14\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
π_C-C > π_C-C > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/C[c:11]1[cH:10]cc[cH:13][cH:12]1.CC[O-].[Na+]>>[H:20][cH:10]=cc=[cH+:13].[cH:12]=[c:11]C/C(=C/C(=O)N(C)C)/[O-:21].CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21
1728

---

[H:10032][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10031])[H:10030])[C:10011]([H:10028])([H:10029])/[C:10001](=[C:10003](\[H:10021])/[C:10006](=[O:10007])[N:10008]([C:10009]([H:10022])([H:10023])[H:10024])[C:10010]([H:10025])([H:10026])[H:10027])/[O:10002][H:10004])[H:10034])[H:10033].[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C:11]([H:28])([H:29])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[N:8]([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27])/[O:2][H:4])[H:34])[H:33].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('10002\tsigma\t10001\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC[O-:10].CN(C)C(=O)/C=C(/Cc1ccccc1)\O.[Na+]>>[H:20][O:10]CC.CN(C)C(=O)/C=C(/Cc1ccccc1)\O.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC[O-].CN(C)C(=O)/C=[C:11](/Cc1ccccc1)\[OH:10].[Na+]>>[H:20][OH:10].CC[O-].CN(C)C(=O)/C=[C+:11]/Cc1ccccc1.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10,11=10,20;20,21=21
1730

---

[H:10032][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10031])[H:10030])[C:10011]([H:10028])([H:10029])/[C:10001](=[C:10003](\[H:10021])/[C:10006](=[O:10007])[N:10008]([C:10009]([H:10022])([H:10023])[H:10024])[C:10010]([H:10025])([H:10026])[H:10027])/[O:10002][H:10004])[H:10034])[H:10033].[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C:11]([H:28])([H:29])/[C:1](=[C:3](\[H:21])/[C:6](=[O:7])[N:8]([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27])/[O:2][H:4])[H:34])[H:33].[H:35][C:18]([H:36])([H:37])[C:19]([H:38])([H:39])[O-:5].[Na+:20]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('10003\tpi\t10001\t2; 10002\tsigma\t10004\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC[O-:10].CN(C)C(=O)/C=C(/Cc1ccccc1)\O.[Na+]>>[H:20][O:10]CC.CN(C)C(=O)/C=C(/Cc1ccccc1)\O.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10=20;20,21=21
σ_O-H > π_C=C > σ^*_H-O [H:13][O:12]/[C:11](=[CH:10]\C(=O)N(C)C)/Cc1ccccc1.[H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC[O-].[Na+]>>[H+:13].[H:20][CH:10]([C:11](=[O:12])Cc1ccccc1)C(=O)N(C)C.CC[O-].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21].[Na+] 10,11=10,20;12,13=11,12;20,21=21
1730

---

[H:13][C:9]([H:14])([H:15])[C:10]([H:16])([H:17])[O-:5].[H:4][C:3]([H:12])([C:1]#[N:2])[N+:6](=[O:7])[O-:8].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[N+](=O)[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH-:21](C#N)[N+](=O)[O-].[Na+] 10=20;20,21=21
n_O > σ^*_C-N CC[O-:10].[CH2:20](C#N)[N+:21](=O)[O-].[Na+]>>CC[O:10][CH2:20]C#N.[N:21](=O)[O-].[Na+] 10=20;20,21=21
1731

---

[H:13][C:9]([H:14])([H:15])[C:10]([H:16])([H:17])[O-:5].[H:4][C:3]([H:12])([C:1]#[N:2])[N+:6](=[O:7])[O-:8].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '16\tsigma\t10\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[N+](=O)[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH-:21](C#N)[N+](=O)[O-].[Na+] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[O-:10].C(C#N)[N+](=O)[O-].[Na+]>>[H:20][O:10][CH-:21]C.C(C#N)[N+](=O)[O-].[Na+] 10=20;20,21=21
1731

---

[H:16][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:17])[H:18])[C:10]([H:21])([H:22])/[C:11](=[C:12](\[H:24])/[C:13]([H:25])([H:26])[O-:2])/[H:23])[H:19])[H:20].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '24\tsigma\t12\t2; 11\tsigma\t23\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C/C=C/C[O-:10]>>[H:20][O:10]C/C=C/Cc1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23]/[C:22](=[C:21](/[H:20])\C[O-:10])/Cc1ccccc1.[OH3+]>>[H-:23].[H:20][O:10]C[C:21]#[C:22]Cc1ccccc1.[OH3+] 10=20;20,21=21,22;22,23=23
1734

---

[H:16][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:17])[H:18])[C:10]([H:21])([H:22])/[C:11](=[C:12](\[H:24])/[C:13]([H:25])([H:26])[O-:2])/[H:23])[H:19])[H:20].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsigma\t13\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C/C=C/C[O-:10]>>[H:20][O:10]C/C=C/Cc1ccccc1.[OH2:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C/C=C/[CH2:11][O-:10]>>[H:20][O-:10].[CH2+:11]/C=C/Cc1ccccc1.[OH2:21] 10,11=10,20;20,21=21
1734

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C@@:4]([H:6])(/[C:7](=[C:8](\[H:22])/[C:9]([H:23])([H:24])[O-:2])/[H:21])[C:3]([H:18])([H:19])[H:20])[H:29])[H:28].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '23\tsigma\t9\t2; 8\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](/C=C/C[O-:10])c1ccccc1>>[H:20][O:10]C/C=C/[C@@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](/[C:22](=C/[C@@H](C)c1ccccc1)/[H:23])[O-:10].[OH3+]>>[H-:23].[H:20][O:10][CH:21]=[C:22]=C[C@@H](C)c1ccccc1.[OH3+] 10=20;20,21=21,22;22,23=23
1737

---

[H:10027][c:10013]1[c:10014]([c:10015]([c:10010]([c:10011]([c:10012]1[H:10026])[H:10025])[C@@:10004]([H:10006])(/[C:10007](=[C:10008](\[H:10022])/[C:10009]([H:10023])([H:10024])[O-:10002])/[H:10021])[C:10003]([H:10018])([H:10019])[H:10020])[H:10029])[H:10028].[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C@@:4]([H:6])(/[C:7](=[C:8](\[H:22])/[C:9]([H:23])([H:24])[O-:2])/[H:21])[C:3]([H:18])([H:19])[H:20])[H:29])[H:28].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10009\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](/C=C/C[O-])c1ccccc1.C[C@H](/C=C/C[O-:10])c1ccccc1>>[H:20][O:10]C/C=C/[C@@H](C)c1ccccc1.C[C@H](/C=C/C[O-])c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_O-C C[C@H](/C=C/[CH2:21][O-:20])c1ccccc1.C[C@H](/C=C/C[O-:10])c1ccccc1.[OH3+]>>C[C@H](/C=C/[CH2-:21])c1ccccc1.C[C@H](/C=C/C[O:10][O-:20])c1ccccc1.[OH3+] 10=20;20,21=21
1738

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C@:4]([H:6])(/[C:7](=[C:8](/[H:22])\[C:9]([H:23])([H:24])[O-:2])/[H:21])[C:3]([H:18])([H:19])[H:20])[H:29])[H:28].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2; 4\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](/C=C\C[O-:10])c1ccccc1>>[H:20][O:10]C/C=C\[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-H [H:23][C@:22](C)(/[CH:21]=[CH:20]\C[O-:10])c1ccccc1.[OH3+]>>[H-:23].C[C@@:22](=[CH:21][CH:20]1C[O:10]1)c2ccccc2.[OH3+] 10=20;20,21=21,22;22,23=23
1740

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C@:4]([H:6])(/[C:7](=[C:8](/[H:22])\[C:9]([H:23])([H:24])[O-:2])/[H:21])[C:3]([H:18])([H:19])[H:20])[H:29])[H:28].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2; 4\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](/C=C\C[O-:10])c1ccccc1>>[H:20][O:10]C/C=C\[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-C C[C@@H:22](/[CH:21]=[CH:20]\C[O-:10])[c:23]1ccccc1.[OH3+]>>C[C@H:22]=[CH:21][CH:20]1C[O:10]1.c1cc[c-:23]cc1.[OH3+] 10=20;20,21=21,22;22,23=23
1740

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C@:4]([H:6])(/[C:7](=[C:8](/[H:22])\[C:9]([H:23])([H:24])[O-:2])/[H:21])[C:3]([H:18])([H:19])[H:20])[H:29])[H:28].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](/C=C\C[O-:10])c1ccccc1>>[H:20][O:10]C/C=C\[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21](C)(/C=C\C[O-:10])c1ccccc1.[OH3+]>>[H:20][O:10]C/C=C\[C@-:21](C)c1ccccc1.[OH3+] 10=20;20,21=21
1740

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C@:4]([H:6])(/[C:7](=[C:8](/[H:22])\[C:9]([H:23])([H:24])[O-:2])/[H:21])[C:3]([H:18])([H:19])[H:20])[H:29])[H:28].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '29\tsigma\t15\t2; 10\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](/C=C\C[O-:10])c1ccccc1>>[H:20][O:10]C/C=C\[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[C@@H:23](C)/C=C\C[O-:10].[OH3+]>>[H:20][O:10]C/C=C\[C@@H-:23]C.c1cc[c:22][c:21]c1.[OH3+] 10=20;20,21=21,22;22,23=23
1740

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C@:4]([H:6])(/[C:7](=[C:8](/[H:22])\[C:9]([H:23])([H:24])[O-:2])/[H:21])[C:3]([H:18])([H:19])[H:20])[H:29])[H:28].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '26\tsigma\t12\t2; 11\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](/C=C\C[O-:10])c1ccccc1>>[H:20][O:10]C/C=C\[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)[C@@H](C)/C=C\C[O-:10].[OH3+]>>[H:20][O:10]C/C=C\[C@H](C)[c-:23]1[cH]cc[c:21][cH:22]1.[OH3+] 10=20;20,21=21,22;22,23=23
1740

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C@:4]([H:6])(/[C:7](=[C:8](/[H:22])\[C:9]([H:23])([H:24])[O-:2])/[H:21])[C:3]([H:18])([H:19])[H:20])[H:29])[H:28].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '12\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](/C=C\C[O-:10])c1ccccc1>>[H:20][O:10]C/C=C\[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cccc(c1)[C@@H](C)/C=C\C[O-:10].[OH3+]>>[H-:21].C[C@H]1/C=C\C[O:10][c:20]2cccc1c2.[OH3+] 10=20;20,21=21
1740

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C@:4]([H:6])(/[C:7](=[C:8](/[H:22])\[C:9]([H:23])([H:24])[O-:2])/[H:21])[C:3]([H:18])([H:19])[H:20])[H:29])[H:28].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10\tpi\t15\t2; 14\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](/C=C\C[O-:10])c1ccccc1>>[H:20][O:10]C/C=C\[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)[C@@H](C)/C=C\C[O-:10].[OH3+]>>[H-:23].[cH:21]=[c:22]c=cc=[c:20]1[C@H](C=CC[O:10]1)C.[OH3+] 10=20;20,21=21,22;22,23=23
1740

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C@:4]([H:6])(/[C:7](=[C:8](/[H:22])\[C:9]([H:23])([H:24])[O-:2])/[H:21])[C:3]([H:18])([H:19])[H:20])[H:29])[H:28].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('15\tpi\t10\t2; 4\tsigma\t6\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](/C=C\C[O-:10])c1ccccc1>>[H:20][O:10]C/C=C\[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_H-O [H:13][C@:12](C)(/C=C\C[O-])[c:11]1[cH:10]cccc1.[H:20][OH2+:21]>>[H+:13].[H:20][cH:10]=cc=cc=[c:11]=[C@@:12](C)/C=C\C[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
1740

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C@:4]([H:6])(/[C:7](=[C:8](/[H:22])\[C:9]([H:23])([H:24])[O-:2])/[H:21])[C:3]([H:18])([H:19])[H:20])[H:29])[H:28].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10\tsigma\t11\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](/C=C\C[O-:10])c1ccccc1>>[H:20][O:10]C/C=C\[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].C[C@@H](/C=C\C[O-])[c:10]1cccc[cH:11]1>>[H:20][c:10]1(cccc[cH+:11]1)[C@@H](C)/C=C\C[O-].[OH2:21] 10,11=10,20;20,21=21
1740

---

[H:14]/[C:4](=[C:7](/[H:15])\[C:5]([H:16])([H:17])[Mg:6][Br:8])/[C:3]([H:11])([H:12])[H:13].[H:18][C:9]([H:19])([H:20])[C:1](=[O:2])[C:10]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '15\tsigma\t7\t2; 4\tsigma\t3\t2')
σ_C-Mg > π^*_C=O C/C=C/[CH2:10][Mg:11]Br.C[C:20](=[O:21])C>>C/C=C/[CH2:10][C:20](C)(C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=[CH:22]\[CH3:23])/[CH2:10][Mg:11]Br.CC(=O)C>>[H:20][CH2:10][C:21]#[CH:22].[CH3-:23].CC(=O)C.[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
1743

---

[H:14]/[C:4](=[C:7](/[H:15])\[C:5]([H:16])([H:17])[Mg:6][Br:8])/[C:3]([H:11])([H:12])[H:13].[H:18][C:9]([H:19])([H:20])[C:1](=[O:2])[C:10]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('4\tsigma\t3\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O C/C=C/[CH2:10][Mg:11]Br.C[C:20](=[O:21])C>>C/C=C/[CH2:10][C:20](C)(C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [CH3:11]/[CH:10]=C/C[Mg]Br.C[C:20](=[O:21])C>>[CH3+:11].C[C:20](C)(/[CH:10]=C/C[Mg]Br)[O-:21] 10,11=10,20;20,21=21
1743

---

[H:10014]/[C:10004](=[C:10007](/[H:10015])\[C:10005]([H:10016])([H:10017])[Mg:10006][Br:10008])/[C:10003]([H:10011])([H:10012])[H:10013].[H:14]/[C:4](=[C:7](/[H:15])\[C:5]([H:16])([H:17])[Mg:6][Br:8])/[C:3]([H:11])([H:12])[H:13].[H:18][C:9]([H:19])([H:20])[C:1](=[O:2])[C:10]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10005\tsigma\t10016\t2')
σ_C-Mg > π^*_C=O C/C=C/C[Mg]Br.C/C=C/[CH2:10][Mg:11]Br.C[C:20](=[O:21])C>>C/C=C/[CH2:10][C:20](C)(C)[O-:21].C/C=C/C[Mg]Br.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_C-H [H:21][CH:20](/C=C/C)[Mg]Br.C/C=C/[CH2:10][Mg:11]Br.CC(=O)C>>[H-:21].C/C=C/[CH2:10][CH:20](/C=C/C)[Mg]Br.CC(=O)C.[Mg+:11]Br 10,11=10,20;20,21=21
1744

---

[H:14]/[C:4](=[C:7](/[H:15])\[C:5]([H:16])([H:17])[Mg:6][Br:8])/[C:3]([H:11])([H:12])[H:13].[H:10018][C:10009]([H:10019])([H:10020])[C:10001](=[O:10002])[C:10010]([H:10021])([H:10022])[H:10023].[H:18][C:9]([H:19])([H:20])[C:1](=[O:2])[C:10]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('10001\tsigma\t10009\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O C/C=C/[CH2:10][Mg:11]Br.CC(=O)C.C[C:20](=[O:21])C>>C/C=C/[CH2:10][C:20](C)(C)[O-:21].CC(=O)C.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > π^*_C=O C/C=C/C[Mg]Br.[CH3:11][C:10](=O)C.C[C:20](=[O:21])C>>[CH3+:11].C/C=C/C[Mg]Br.C[C:10](=O)[C:20](C)(C)[O-:21] 10,11=10,20;20,21=21
1745

---

[H:14]/[C:10](=[C:11](/[H:15])\[C:5]([H:16])([H:17])[Mg:6][Br:2])/[C:1]([H:9])([H:12])[H:13].[H:18][C:3]([H:19])([H:20])[C:4](=[O:7])[C:8]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '11\tpi\t10\t2') ('5\tsigma\t6\t2', '4\tsigma\t3\t2')
σ_C-Mg > π^*_C=C C/[CH:21]=[CH:20]/[CH2:10][Mg:11]Br.CC(=O)C>>C[CH-:21][CH:20]=[CH2:10].CC(=O)C.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_C-C C/C=C/[CH2:10][Mg:11]Br.[CH3:21][C:20](=O)C>>[CH3-:21].C/C=C/[CH2:10][C:20](=O)C.[Mg+:11]Br 10,11=10,20;20,21=21
1746

---

[H:14]/[C:10](=[C:11](/[H:15])\[C:5]([H:16])([H:17])[Mg:6][Br:2])/[C:1]([H:9])([H:12])[H:13].[H:18][C:3]([H:19])([H:20])[C:4](=[O:7])[C:8]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '11\tpi\t10\t2') ('5\tsigma\t6\t2', '18\tsigma\t3\t2')
σ_C-Mg > π^*_C=C C/[CH:21]=[CH:20]/[CH2:10][Mg:11]Br.CC(=O)C>>C[CH-:21][CH:20]=[CH2:10].CC(=O)C.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C [H:20][CH2:21]C(=O)C.C/C=C/[CH2:10][Mg:11]Br>>[H:20][CH2:10]/C=C/C.CC(=O)[CH2-:21].[Mg+:11]Br 10,11=10,20;20,21=21
1746

---

[H:18]/[C:6](=[C:7](/[H:19])\[C:8]([H:20])([H:21])[C:9]([C:10]([H:22])([H:23])[H:24])([C:11]([H:25])([H:26])[H:27])[O:3][Mg:2][Br:12])/[C:4]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('7\tpi\t6\t2', '1\tsigma\t5\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].C/C=C/CC(C)(C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C)C/C=C/C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
π_C=C > σ^*_H-O [H:20][OH2+:21].C/[CH:11]=[CH:10]/CC(C)(C)O[Mg]Br>>[H:20][CH:10](CC(C)(C)O[Mg]Br)[CH+:11]C.[OH2:21] 10,11=10,20;20,21=21
1749

---

[H:16][C:7](=[C:4]([H:15])[C:5]([H:14])([C:3]([H:11])([H:12])[H:13])[Mg:6][Br:8])[H:17].[H:18][C:9]([H:19])([H:20])[C:1](=[O:2])[C:10]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '7\tsigma\t16\t2')
σ_C-Mg > π^*_C=O C[CH:10](C=C)[Mg:11]Br.C[C:20](=[O:21])C>>C[CH:10](C=C)[C:20](C)(C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_C-H [H:21][CH:20]=C[CH:10](C)[Mg:11]Br.CC(=O)C>>[H-:21].C[CH:10]1[CH:20]=C1.CC(=O)C.[Mg+:11]Br 10,11=10,20;20,21=21
1752

---

[H:16][C:7](=[C:4]([H:15])[C:5]([H:14])([C:3]([H:11])([H:12])[H:13])[Mg:6][Br:8])[H:17].[H:18][C:9]([H:19])([H:20])[C:1](=[O:2])[C:10]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('4\tsigma\t5\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O C[CH:10](C=C)[Mg:11]Br.C[C:20](=[O:21])C>>C[CH:10](C=C)[C:20](C)(C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > π^*_C=O C[CH:11]([CH:10]=C)[Mg]Br.C[C:20](=[O:21])C>>C[CH+:11][Mg]Br.C[C:20](C)([CH:10]=C)[O-:21] 10,11=10,20;20,21=21
1752

---

[H:16][C:7](=[C:4]([H:15])[C:5]([H:14])([C:3]([H:11])([H:12])[H:13])[Mg:6][Br:8])[H:17].[H:18][C:9]([H:19])([H:20])[C:1](=[O:2])[C:10]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('6\tsigma\t8\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O C[CH:10](C=C)[Mg:11]Br.C[C:20](=[O:21])C>>C[CH:10](C=C)[C:20](C)(C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_Mg-Br > π^*_C=O CC(C=C)[Mg:10][Br:11].C[C:20](=[O:21])C>>CC(C=C)[Mg:10][C:20](C)(C)[O-:21].[Br+:11] 10,11=10,20;20,21=21
1752

---

[H:20][C:9](=[C:8]([H:19])[C@@:6]([H:7])([C:4]([H:16])([H:17])[H:18])[C:10]([C:11]([H:22])([H:23])[H:24])([C:12]([H:25])([H:26])[H:27])[O:3][Mg:2][Br:13])[H:21].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '9\tpi\t8\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].C[C@H](C=C)C(C)(C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C)[C@H](C)C=C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > π^*_C=C C[C@H]([CH:21]=[CH2:20])C(C)(C)[O:10][Mg:11]Br.[OH3+]>>C[C@@H]1[CH-:21][CH2:20][O:10]C1(C)C.[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21
1755

---

[H:20][C:9](=[C:8]([H:19])[C@@:6]([H:7])([C:4]([H:16])([H:17])[H:18])[C:10]([C:11]([H:22])([H:23])[H:24])([C:12]([H:25])([H:26])[H:27])[O:3][Mg:2][Br:13])[H:21].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '11\tsigma\t10\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].C[C@H](C=C)C(C)(C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C)[C@H](C)C=C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_C-C C[C@H](C=C)[C:21]([CH3:20])(C)[O:10][Mg:11]Br.[OH3+]>>C[C@H](C=C)[C-:21](C)[O:10][CH3:20].[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21
1755

---

[H:20][C:9](=[C:8]([H:19])[C@:6]([H:7])([C:4]([H:16])([H:17])[H:18])[C:10]([C:11]([H:22])([H:23])[H:24])([C:12]([H:25])([H:26])[H:27])[O:3][Mg:2][Br:13])[H:21].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '8\tsigma\t6\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].C[C@@H](C=C)C(C)(C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C)[C@@H](C)C=C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_C-C C[C@@H:21]([CH:20]=C)C(C)(C)[O:10][Mg:11]Br.[OH3+]>>C[C@@H-:21]C(C)(C)[O:10][CH:20]=C.[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21
1758

---

[H:20][C:9](=[C:8]([H:19])[C@:6]([H:7])([C:4]([H:16])([H:17])[H:18])[C:10]([C:11]([H:22])([H:23])[H:24])([C:12]([H:25])([H:26])[H:27])[O:3][Mg:2][Br:13])[H:21].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('4\tsigma\t6\t2', '1\tsigma\t5\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].C[C@@H](C=C)C(C)(C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C)[C@@H](C)C=C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:10][C@@H:11](C=C)C(C)(C)O[Mg]Br>>[H:20][CH3:10].CC(C)([C@H+:11]C=C)O[Mg]Br.[OH2:21] 10,11=10,20;20,21=21
1758

---

[H:20][C:9](=[C:8]([H:19])[C@:6]([H:7])([C:4]([H:16])([H:17])[H:18])[C:10]([C:11]([H:22])([H:23])[H:24])([C:12]([H:25])([H:26])[H:27])[O:3][Mg:2][Br:13])[H:21].[H:10001][O+:10005]([H:10014])[H:10015].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t5\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].C[C@@H](C=C)C(C)(C)[O:10][Mg:11]Br.[OH3+]>>[H:20][O:10]C(C)(C)[C@@H](C)C=C.[OH3+].[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH2+:11].[H:20][OH2+:21].C[C@@H](C=C)C(C)(C)O[Mg]Br>>[H:10][H:20].C[C@@H](C=C)C(C)(C)O[Mg]Br.[OH2:21].[OH2+2:11] 10,11=10,20;20,21=21
1760

---

[H:20][C:9](=[C:8]([H:19])[C@:6]([H:7])([C:4]([H:16])([H:17])[H:18])[C:10]([C:11]([H:22])([H:23])[H:24])([C:12]([H:25])([H:26])[H:27])[O:3][Mg:2][Br:13])[H:21].[H:10001][O+:10005]([H:10014])[H:10015].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].C[C@@H](C=C)C(C)(C)[O:10][Mg:11]Br.[OH3+]>>[H:20][O:10]C(C)(C)[C@@H](C)C=C.[OH3+].[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](C=C)C(C)(C)O[Mg]Br.[OH3+:10]>>[H:20][OH3+2:10].C[C@@H](C=C)C(C)(C)O[Mg]Br.[OH2:21] 10=20;20,21=21
1760

---

[H:16][C:7](=[C:4]([H:15])[C:5]([H:14])([C:3]([H:11])([H:12])[H:13])[Mg:6][Br:8])[H:17].[H:18][C:9]([H:19])([H:20])[C:1](=[O:2])[C:10]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '16\tsigma\t7\t2; 4\tsigma\t15\t2')
σ_C-Mg > π^*_C=O C[CH:10](C=C)[Mg:11]Br.C[C:20](=[O:21])C>>C[CH:10](C=C)[C:20](C)(C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C > σ^*_C-H [H:20][CH:21]=[C:22]([H:23])[CH:10](C)[Mg:11]Br.CC(=O)C>>[H-:23].[H:20][CH:10](C)[C:22]#[CH:21].CC(=O)C.[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
1761

---

[H:16][C:7](=[C:4]([H:15])[C:5]([H:14])([C:3]([H:11])([H:12])[H:13])[Mg:6][Br:8])[H:17].[H:18][C:9]([H:19])([H:20])[C:1](=[O:2])[C:10]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '7\tpi\t4\t2')
σ_C-Mg > π^*_C=O C[CH:10](C=C)[Mg:11]Br.C[C:20](=[O:21])C>>C[CH:10](C=C)[C:20](C)(C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > π^*_C=C C[CH:10]([CH:21]=[CH2:20])[Mg:11]Br.CC(=O)C>>C[CH:10]1[CH2:20][CH-:21]1.CC(=O)C.[Mg+:11]Br 10,11=10,20;20,21=21
1761

---

[H:16][C:7](=[C:4]([H:15])[C:5]([H:14])([C:3]([H:11])([H:12])[H:13])[Mg:6][Br:8])[H:17].[H:18][C:9]([H:19])([H:20])[C:1](=[O:2])[C:10]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '2\tpi\t1\t2')
σ_C-Mg > π^*_C=O C[CH:10](C=C)[Mg:11]Br.C[C:20](=[O:21])C>>C[CH:10](C=C)[C:20](C)(C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > π^*_O=C C[CH:10](C=C)[Mg:11]Br.C[C:21](=[O:20])C>>C[CH:10](C=C)[O:20][C-:21](C)C.[Mg+:11]Br 10,11=10,20;20,21=21
1761

---

[H:16][C:7](=[C:4]([H:15])[C:5]([H:14])([C:3]([H:11])([H:12])[H:13])[Mg:6][Br:8])[H:17].[H:18][C:9]([H:19])([H:20])[C:1](=[O:2])[C:10]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('7\tsigma\t16\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O C[CH:10](C=C)[Mg:11]Br.C[C:20](=[O:21])C>>C[CH:10](C=C)[C:20](C)(C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]=CC(C)[Mg]Br.C[C:20](=[O:21])C>>[H+:11].CC(C=[CH:10][C:20](C)(C)[O-:21])[Mg]Br 10,11=10,20;20,21=21
1761

---

[H:16][C:7](=[C:4]([H:15])[C:5]([H:14])([C:3]([H:11])([H:12])[H:13])[Mg:6][Br:8])[H:17].[H:10018][C:10009]([H:10019])([H:10020])[C:10001](=[O:10002])[C:10010]([H:10021])([H:10022])[H:10023].[H:18][C:9]([H:19])([H:20])[C:1](=[O:2])[C:10]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('10001\tpi\t10002\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O C[CH:10](C=C)[Mg:11]Br.CC(=O)C.C[C:20](=[O:21])C>>C[CH:10](C=C)[C:20](C)(C)[O-:21].CC(=O)C.[Mg+:11]Br 10,11=10,20;20,21=21
π_C=O > π^*_C=O CC(C=C)[Mg]Br.C[C:10](=[O:11])C.C[C:20](=[O:21])C>>CC(C=C)[Mg]Br.C[C:20](C)([C:10](C)(C)[O+:11])[O-:21] 10,11=10,20;20,21=21
1763

---

[H:16][C:10](=[C:11]([H:15])[C:5]([H:14])([C:1]([H:9])([H:12])[H:13])[Mg:6][Br:2])[H:17].[H:18][C:3]([H:19])([H:20])[C:4](=[O:7])[C:8]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '11\tpi\t10\t2') ('5\tsigma\t6\t2', '3\tsigma\t4\t2')
σ_C-Mg > π^*_C=C C[CH:10]([CH:20]=[CH2:21])[Mg:11]Br.CC(=O)C>>C[CH:10]=[CH:20][CH2-:21].CC(=O)C.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_C-C C[CH:10](C=C)[Mg:11]Br.[CH3:20][C:21](=O)C>>C[C-:21]=O.C[CH:10]([CH3:20])C=C.[Mg+:11]Br 10,11=10,20;20,21=21
1764

---

[H:16][C:10](=[C:11]([H:15])[C:5]([H:14])([C:1]([H:9])([H:12])[H:13])[Mg:6][Br:2])[H:17].[H:18][C:3]([H:19])([H:20])[C:4](=[O:7])[C:8]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '11\tpi\t10\t2') ('9\tsigma\t1\t2', '11\tpi\t10\t2')
σ_C-Mg > π^*_C=C C[CH:10]([CH:20]=[CH2:21])[Mg:11]Br.CC(=O)C>>C[CH:10]=[CH:20][CH2-:21].CC(=O)C.[Mg+:11]Br 10,11=10,20;20,21=21
σ_H-C > π^*_C=C [H:10][CH2:11]C([CH:20]=[CH2:21])[Mg]Br.CC(=O)C>>[H:10][CH:20]([CH2-:21])C([CH2+:11])[Mg]Br.CC(=O)C 10,11=10,20;20,21=21
1764

---

[H:20][C:9](=[C:8]([H:19])[C@@:6]([H:7])([C:4]([H:16])([H:17])[H:18])[C:10]([C:11]([H:22])([H:23])[H:24])([C:12]([H:25])([H:26])[H:27])[O:3][Mg:2][Br:13])[H:21].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '19\tsigma\t8\t2; 6\tsigma\t7\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].C[C@H](C=C)C(C)(C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C)[C@H](C)C=C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_H-C > σ^*_C-H [H:20][C:21](=C)[C@@:22]([H:23])(C)C(C)(C)[O:10][Mg:11]Br.[OH3+]>>[H-:23].[H:20][O:10]C(C)(C)[C@@:22](=[C:21]=C)C.[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
1767

---

[H:20][C:9](=[C:8]([H:19])[C@@:6]([H:7])([C:4]([H:16])([H:17])[H:18])[C:10]([C:11]([H:22])([H:23])[H:24])([C:12]([H:25])([H:26])[H:27])[O:3][Mg:2][Br:13])[H:21].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10\tsigma\t11\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].C[C@H](C=C)C(C)(C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C)[C@H](C)C=C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_C-C C[C@H](C=C)[C:20]([CH3:21])(C)[O:10][Mg:11]Br.[OH3+]>>[CH3-:21].C[C@H](C=C)[C:20](=[O:10])C.[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21
1767

---

[H:20][C:9](=[C:8]([H:19])[C@@:6]([H:7])([C:4]([H:16])([H:17])[H:18])[C:10]([C:11]([H:22])([H:23])[H:24])([C:12]([H:25])([H:26])[H:27])[O:3][Mg:2][Br:13])[H:21].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('9\tpi\t8\t2; 6\tsigma\t10\t2', '1\tsigma\t5\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].C[C@H](C=C)C(C)(C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C)[C@H](C)C=C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > π_C=C > σ^*_H-O [H:20][OH2+:21].C[C@H:12]([CH:11]=[CH2:10])[C:13](C)(C)O[Mg]Br>>[H:20][CH2:10][CH:11]=[C@H:12]C.C[C+:13](C)O[Mg]Br.[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
1767

---

[H:20][C:9](=[C:8]([H:19])[C@@:6]([H:7])([C:4]([H:16])([H:17])[H:18])[C:10]([C:11]([H:22])([H:23])[H:24])([C:12]([H:25])([H:26])[H:27])[O:3][Mg:2][Br:13])[H:21].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('2\tsigma\t13\t2', '1\tsigma\t5\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].C[C@H](C=C)C(C)(C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C)[C@H](C)C=C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_Mg-Br > σ^*_H-O [H:20][OH2+:21].C[C@H](C=C)C(C)(C)O[Mg:10][Br:11]>>[H:20][Mg:10]OC(C)(C)[C@H](C)C=C.[OH2:21].[Br+:11] 10,11=10,20;20,21=21
1767

---

[H:20][C:9](=[C:8]([H:19])[C@:6]([H:7])([C:4]([H:16])([H:17])[H:18])[C:10]([C:11]([H:22])([H:23])[H:24])([C:12]([H:25])([H:26])[H:27])[O:3][Mg:2][Br:13])[H:21].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '9\tpi\t8\t2; 6\tsigma\t4\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].C[C@@H](C=C)C(C)(C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C)[C@@H](C)C=C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > π^*_C=C > σ^*_C-C [CH3:23][C@@H:22]([CH:21]=[CH2:20])C(C)(C)[O:10][Mg:11]Br.[OH3+]>>[CH3-:23].CC1([C@H:22]=[CH:21][CH2:20][O:10]1)C.[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
1770

---

[H:20][C:9](=[C:8]([H:19])[C@:6]([H:7])([C:4]([H:16])([H:17])[H:18])[C:10]([C:11]([H:22])([H:23])[H:24])([C:12]([H:25])([H:26])[H:27])[O:3][Mg:2][Br:13])[H:21].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('9\tpi\t8\t2; 6\tsigma\t10\t2', '1\tsigma\t5\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].C[C@@H](C=C)C(C)(C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C)[C@@H](C)C=C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > π_C=C > σ^*_H-O [H:20][OH2+:21].C[C@@H:12]([CH:11]=[CH2:10])[C:13](C)(C)O[Mg]Br>>[H:20][CH2:10][CH:11]=[C@@H:12]C.C[C+:13](C)O[Mg]Br.[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
1770

---

[H:14]/[C:4](=[C:7](/[H:15])\[C:5]([H:16])([H:17])[Mg:6][Br:8])/[C:3]([H:11])([H:12])[H:13].[H:18][C:9]([H:19])([H:20])[C:1](=[O:2])[C:10]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '3\tsigma\t4\t2')
σ_C-Mg > π^*_C=O C/C=C/[CH2:10][Mg:11]Br.C[C:20](=[O:21])C>>C/C=C/[CH2:10][C:20](C)(C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_C-C [CH3:20]/[CH:21]=C/[CH2:10][Mg:11]Br.CC(=O)C>>[H]/[C-:21]=C/[CH2:10][CH3:20].CC(=O)C.[Mg+:11]Br 10,11=10,20;20,21=21
1773

---

[H:18]/[C:6](=[C:7](/[H:19])\[C:8]([H:20])([H:21])[C:9]([C:10]([H:22])([H:23])[H:24])([C:11]([H:25])([H:26])[H:27])[O:3][Mg:2][Br:12])/[C:4]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('15\tsigma\t4\t2', '1\tsigma\t5\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].C/C=C/CC(C)(C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C)C/C=C/C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]/C=C/CC(C)(C)O[Mg]Br.[H:20][OH2+:21]>>[H:10][H:20].CC(C)(C/C=C/[CH2+:11])O[Mg]Br.[OH2:21] 10,11=10,20;20,21=21
1776

---

[H:18]/[C:6](=[C:7](/[H:19])\[C:8]([H:20])([H:21])[C:9]([C:10]([H:22])([H:23])[H:24])([C:11]([H:25])([H:26])[H:27])[O:3][Mg:2][Br:12])/[C:4]([H:15])([H:16])[H:17].[H:10001][O+:10005]([H:10013])[H:10014].[H:1][O+:5]([H:13])[H:14]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t5\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].C/C=C/CC(C)(C)[O:10][Mg:11]Br.[OH3+]>>[H:20][O:10]C(C)(C)C/C=C/C.[OH3+].[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH2+:11].[H:20][OH2+:21].C/C=C/CC(C)(C)O[Mg]Br>>[H:10][H:20].C/C=C/CC(C)(C)O[Mg]Br.[OH2:21].[OH2+2:11] 10,11=10,20;20,21=21
1778

---

[H:12]/[C:10](=[C:11](/[H:9])\[C:1]([H:7])([H:8])[Li:2])/[C:3]([H:13])([H:14])[H:15].[H:18][C:5]1([C:4]([O:6]1)([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '11\tpi\t10\t2') ('1\tsigma\t2\t2', '9\tsigma\t11\t2; 10\tsigma\t3\t2')
σ_C-Li > π^*_C=C [Li:11][CH2:10]/[CH:20]=[CH:21]/C.C1CO1>>[Li+:11].C[CH-:21][CH:20]=[CH2:10].C1CO1 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=[CH:22]\[CH3:23])/[CH2:10][Li:11].C1CO1>>[H:20][CH2:10][C:21]#[CH:22].[Li+:11].[CH3-:23].C1CO1 10,11=10,20;20,21=21,22;22,23=23
1782

---

[H:10012]/[C:10010](=[C:10011](/[H:10009])\[C:10001]([H:10007])([H:10008])[Li:10002])/[C:10003]([H:10013])([H:10014])[H:10015].[H:12]/[C:10](=[C:11](/[H:9])\[C:1]([H:7])([H:8])[Li:2])/[C:3]([H:13])([H:14])[H:15].[H:18][C:5]1([C:4]([O:6]1)([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '11\tpi\t10\t2') ('1\tsigma\t2\t2', '10001\tsigma\t10007\t2')
σ_C-Li > π^*_C=C [Li]C/C=C/C.[Li:11][CH2:10]/[CH:20]=[CH:21]/C.C1CO1>>[Li+:11].[Li]C/C=C/C.C[CH-:21][CH:20]=[CH2:10].C1CO1 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-H [H:21][CH:20]([Li])/C=C/C.[Li:11][CH2:10]/C=C/C.C1CO1>>[H-:21].[Li+:11].[Li][CH:20]([CH2:10]/C=C/C)/C=C/C.C1CO1 10,11=10,20;20,21=21
1783

---

[H:15]/[C:4](=[C:6](/[H:16])\[C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[O-:2])/[C:3]([H:12])([H:13])[H:14].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/CCC[O-:10]>>[H:20][O:10]CCC/C=C/C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20]/[CH:21]=C/CCC[O-:10].[OH3+]>>[H]/[C-:21]=C/CCC[O:10][CH3:20].[OH3+] 10=20;20,21=21
1785

---

[H:15]/[C:4](=[C:6](/[H:16])\[C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[O-:2])/[C:3]([H:12])([H:13])[H:14].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tpi\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/CCC[O-:10]>>[H:20][O:10]CCC/C=C/C.[OH2:21] 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][OH2+:21].C/[CH:11]=[CH:10]/CCC[O-]>>[H:20][CH:10](CCC[O-])[CH+:11]C.[OH2:21] 10,11=10,20;20,21=21
1785

---

[H:14][C:7](=[C:6]([H:13])[C:1]([H:9])([Li:2])[C:3]([H:10])([H:11])[H:12])[H:15].[H:18][C:4]1([C:8]([O:5]1)([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '14\tsigma\t7\t2')
σ_C-Li > σ^*_C-O [Li:11][CH:10](C)C=C.[CH2:20]1C[O:21]1>>[Li+:11].C[CH:10]([CH2:20]C[O-:21])C=C 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C [H:20][CH:21]=C[CH:10]([Li:11])C.C1CO1>>[H:20][CH:10](C)C=[CH-:21].[Li+:11].C1CO1 10,11=10,20;20,21=21
1788

---

[H:21][C:10](=[C:9]([H:20])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](CC[O-:10])C=C>>[H:20][O:10]CC[C@@H](C)C=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H:20]([CH2:21]C[O-:10])C=C.[OH3+]>>C[C@H:20](C=C)[O:10]C[CH2-:21].[OH3+] 10=20;20,21=21
1791

---

[H:21][C:10](=[C:9]([H:20])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '13\tsigma\t3\t2; 4\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](CC[O-:10])C=C>>[H:20][O:10]CC[C@@H](C)C=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]([CH2:23]C[O-:10])C=C.[OH3+]>>[H:20][O:10]C[CH2-:23].C=C[C@@H:22]=[CH2:21].[OH3+] 10=20;20,21=21,22;22,23=23
1791

---

[H:21][C:10](=[C:9]([H:20])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](CC[O-:10])C=C>>[H:20][O:10]CC[C@@H](C)C=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H:20](CC[O-:10])[CH:21]=C.[OH3+]>>C[C@H:20]1CC[O:10]1.C=[CH-:21].[OH3+] 10=20;20,21=21
1791

---

[H:21][C:10](=[C:9]([H:20])[C@@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsigma\t8\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CC[O-:10])C=C>>[H:20][O:10]CC[C@H](C)C=C.[OH2:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].C[C@@H](C[CH2:11][O-:10])C=C>>[H:20][O-:10].C[C@@H](C[CH2+:11])C=C.[OH2:21] 10,11=10,20;20,21=21
1794

---

[H:14][C:7](=[C:6]([H:13])[C:1]([H:9])([Li:2])[C:3]([H:10])([H:11])[H:12])[H:15].[H:18][C:4]1([C:8]([O:5]1)([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('2\tsigma\t1\t2', '4\tsigma\t5\t2')
σ_C-Li > σ^*_C-O [Li:11][CH:10](C)C=C.[CH2:20]1C[O:21]1>>[Li+:11].C[CH:10]([CH2:20]C[O-:21])C=C 10,11=10,20;20,21=21
σ_Li-C > σ^*_C-O [Li:10][CH:11](C)C=C.[CH2:20]1C[O:21]1>>[Li:10][CH2:20]C[O-:21].C[CH+:11]C=C 10,11=10,20;20,21=21
1797

---

[H:14][C:7](=[C:6]([H:13])[C:1]([H:9])([Li:2])[C:3]([H:10])([H:11])[H:12])[H:15].[H:18][C:4]1([C:8]([O:5]1)([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('7\tpi\t6\t2; 1\tsigma\t9\t2', '4\tsigma\t5\t2')
σ_C-Li > σ^*_C-O [Li:11][CH:10](C)C=C.[CH2:20]1C[O:21]1>>[Li+:11].C[CH:10]([CH2:20]C[O-:21])C=C 10,11=10,20;20,21=21
σ_C-H > π_C=C > σ^*_C-O [H:13][C:12]([Li])(C)[CH:11]=[CH2:10].[CH2:20]1C[O:21]1>>[H+:13].[Li][C:12](=[CH:11][CH2:10][CH2:20]C[O-:21])C 10,11=10,20;12,13=11,12;20,21=21
1797

---

[H:14][C:7](=[C:6]([H:13])[C:1]([H:9])([Li:2])[C:3]([H:10])([H:11])[H:12])[H:15].[H:10018][C:10004]1([C:10008]([O:10005]1)([H:10016])[H:10017])[H:10019].[H:18][C:4]1([C:8]([O:5]1)([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10008\t2', '4\tsigma\t5\t2')
σ_C-Li > σ^*_C-O [Li:11][CH:10](C)C=C.C1CO1.[CH2:20]1C[O:21]1>>[Li+:11].C[CH:10]([CH2:20]C[O-:21])C=C.C1CO1 10,11=10,20;20,21=21
σ_C-C > σ^*_C-O [Li]C(C)C=C.[CH2:10]1[CH2:11]O1.[CH2:20]1C[O:21]1>>[Li]C(C)C=C.[CH2+:11]O[CH2:10][CH2:20]C[O-:21] 10,11=10,20;20,21=21
1799

---

[H:14][C:10](=[C:11]([H:13])[C:1]([H:7])([Li:2])[C:3]([H:8])([H:9])[H:12])[H:15].[H:18][C:5]1([C:4]([O:6]1)([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '11\tpi\t10\t2') ('2\tsigma\t1\t2', '11\tpi\t10\t2')
σ_C-Li > π^*_C=C [Li:11][CH:10](C)[CH:20]=[CH2:21].C1CO1>>[Li+:11].C[CH:10]=[CH:20][CH2-:21].C1CO1 10,11=10,20;20,21=21
σ_Li-C > π^*_C=C [Li:10][CH:11](C)[CH:20]=[CH2:21].C1CO1>>[Li:10][CH:20]([CH2-:21])[CH+:11]C.C1CO1 10,11=10,20;20,21=21
1800

---

[H:14][C:10](=[C:11]([H:13])[C:1]([H:7])([Li:2])[C:3]([H:8])([H:9])[H:12])[H:15].[H:18][C:5]1([C:4]([O:6]1)([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '11\tpi\t10\t2') ('4\tsigma\t6\t2', '11\tpi\t10\t2')
σ_C-Li > π^*_C=C [Li:11][CH:10](C)[CH:20]=[CH2:21].C1CO1>>[Li+:11].C[CH:10]=[CH:20][CH2-:21].C1CO1 10,11=10,20;20,21=21
σ_C-O > π^*_C=C [Li]C(C)[CH:20]=[CH2:21].C1[CH2:10][O:11]1>>[Li]C(C)[CH:20]([CH2-:21])[CH2:10]C[O+:11] 10,11=10,20;20,21=21
1800

---

[H:10014][C:10010](=[C:10011]([H:10013])[C:10001]([H:10007])([Li:10002])[C:10003]([H:10008])([H:10009])[H:10012])[H:10015].[H:14][C:10](=[C:11]([H:13])[C:1]([H:7])([Li:2])[C:3]([H:8])([H:9])[H:12])[H:15].[H:18][C:5]1([C:4]([O:6]1)([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '11\tpi\t10\t2') ('1\tsigma\t2\t2', '10008\tsigma\t10003\t2; 10001\tsigma\t10007\t2')
σ_C-Li > π^*_C=C [Li]C(C)C=C.[Li:11][CH:10](C)[CH:20]=[CH2:21].C1CO1>>[Li+:11].[Li]C(C)C=C.C[CH:10]=[CH:20][CH2-:21].C1CO1 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C:22]([H:23])([Li])C=C.[Li:11][CH:10](C)C=C.C1CO1>>[H-:23].[H:20][CH:10](C)C=C.[Li+:11].[Li][C:22](=[CH2:21])C=C.C1CO1 10,11=10,20;20,21=21,22;22,23=23
1801

---

[H:10014][C:10010](=[C:10011]([H:10013])[C:10001]([H:10007])([Li:10002])[C:10003]([H:10008])([H:10009])[H:10012])[H:10015].[H:14][C:10](=[C:11]([H:13])[C:1]([H:7])([Li:2])[C:3]([H:8])([H:9])[H:12])[H:15].[H:18][C:5]1([C:4]([O:6]1)([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '11\tpi\t10\t2') ('1\tsigma\t2\t2', '10002\tsigma\t10001\t2')
σ_C-Li > π^*_C=C [Li]C(C)C=C.[Li:11][CH:10](C)[CH:20]=[CH2:21].C1CO1>>[Li+:11].[Li]C(C)C=C.C[CH:10]=[CH:20][CH2-:21].C1CO1 10,11=10,20;20,21=21
σ_C-Li > σ^*_Li-C [Li:20][CH:21](C)C=C.[Li:11][CH:10](C)C=C.C1CO1>>[Li+:11].[Li:20][CH:10](C)C=C.C[CH-:21]C=C.C1CO1 10,11=10,20;20,21=21
1801

---

[H:21][C:10](=[C:9]([H:20])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](CC[O-:10])C=C>>[H:20][O:10]CC[C@@H](C)C=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H:20]([CH2:21]C[O-:10])C=C.[OH3+]>>C[C@H:20](C=C)[O:10]C[CH2-:21].[OH3+] 10=20;20,21=21
1803

---

[H:21][C:10](=[C:9]([H:20])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](CC[O-:10])C=C>>[H:20][O:10]CC[C@@H](C)C=C.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@@:11](C)(CC[O-])C=C.[H:20][OH2+:21]>>[H:10][H:20].C[C@+:11](CC[O-])C=C.[OH2:21] 10,11=10,20;20,21=21
1803

---

[H:21][C:10](=[C:9]([H:20])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tsigma\t2\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](CC[O-:10])C=C>>[H:20][O:10]CC[C@@H](C)C=C.[OH2:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH2+:21].C[C@H](C[CH2:10][O-:11])C=C>>[H:20][CH2:10]C[C@@H](C)C=C.[OH2:21].[O:11] 10,11=10,20;20,21=21
1803

---

[H:21][C:10](=[C:9]([H:20])[C@@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10\tpi\t9\t2; 4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CC[O-:10])C=C>>[H:20][O:10]CC[C@H](C)C=C.[OH2:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-C [CH3:23][C@@H:22](CC[O-:10])[CH:21]=[CH2:20].[OH3+]>>[CH3-:23].C1C[O:10][CH2:20][CH:21]=[C@H:22]1.[OH3+] 10=20;20,21=21,22;22,23=23
1806

---

[H:21][C:10](=[C:9]([H:20])[C@@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tsigma\t4\t2; 7\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CC[O-:10])C=C>>[H:20][O:10]CC[C@H](C)C=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](C)([CH2:22][CH2:23][O-:10])C=C.[OH3+]>>[H:20][O:10][CH2-:23].C[C@@:21](=[CH2:22])C=C.[OH3+] 10=20;20,21=21,22;22,23=23
1806

---

[H:21][C:10](=[C:9]([H:20])[C@@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '18\tsigma\t8\t2; 7\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CC[O-:10])C=C>>[H:20][O:10]CC[C@H](C)C=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]([CH:21]([H:20])[O-:10])[C@H](C)C=C.[OH3+]>>[H-:23].[H:20][O:10][CH:21]=[CH:22][C@H](C)C=C.[OH3+] 10=20;20,21=21,22;22,23=23
1806

---

[H:21][C:10](=[C:9]([H:20])[C@@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '16\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CC[O-:10])C=C>>[H:20][O:10]CC[C@H](C)C=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C[O-:10])[C@H](C)C=C.[OH3+]>>[H:20][O:10]C[CH-:21][C@H](C)C=C.[OH3+] 10=20;20,21=21
1806

---

[H:21][C:10](=[C:9]([H:20])[C@@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '18\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CC[O-:10])C=C>>[H:20][O:10]CC[C@H](C)C=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C[C@H](C)C=C)[O-:10].[OH3+]>>[H:20][O:10][CH-:21]C[C@H](C)C=C.[OH3+] 10=20;20,21=21
1806

---

[H:21][C:10](=[C:9]([H:20])[C@@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('18\tsigma\t8\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CC[O-:10])C=C>>[H:20][O:10]CC[C@H](C)C=C.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C[C@H](C)C=C)[O-].[H:20][OH2+:21]>>[H:10][H:20].C[C@@H](C[CH+:11][O-])C=C.[OH2:21] 10,11=10,20;20,21=21
1806

---

[H:12]/[C:6](=[C:3](/[H:11])\[C:1]([H:9])([H:10])[Li:2])/[C:7]([H:13])([H:14])[H:15].[H:18][C:4]1([C:8]([O:5]1)([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '16\tsigma\t8\t2')
σ_C-Li > σ^*_C-O [Li:11][CH2:10]/C=C/C.[CH2:20]1C[O:21]1>>[Li+:11].C/C=C/[CH2:10][CH2:20]C[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C [H:20][CH:21]1CO1.[Li:11][CH2:10]/C=C/C>>[H:20][CH2:10]/C=C/C.[Li+:11].C1[CH-:21]O1 10,11=10,20;20,21=21
1809

---

[H:10012]/[C:10006](=[C:10003](/[H:10011])\[C:10001]([H:10009])([H:10010])[Li:10002])/[C:10007]([H:10013])([H:10014])[H:10015].[H:12]/[C:6](=[C:3](/[H:11])\[C:1]([H:9])([H:10])[Li:2])/[C:7]([H:13])([H:14])[H:15].[H:18][C:4]1([C:8]([O:5]1)([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '10011\tsigma\t10003\t2; 10001\tsigma\t10009\t2')
σ_C-Li > σ^*_C-O [Li]C/C=C/C.[Li:11][CH2:10]/C=C/C.[CH2:20]1C[O:21]1>>[Li+:11].[Li]C/C=C/C.C/C=C/[CH2:10][CH2:20]C[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_C-H [H:23][CH:22]([Li])/[C:21](=C/C)/[H:20].[Li:11][CH2:10]/C=C/C.C1CO1>>[H-:23].[H:20][CH2:10]/C=C/C.[Li+:11].[Li][CH:22]=[C:21]=CC.C1CO1 10,11=10,20;20,21=21,22;22,23=23
1810

---

[H:12]/[C:6](=[C:3](/[H:11])\[C:1]([H:9])([H:10])[Li:2])/[C:7]([H:13])([H:14])[H:15].[H:10018][C:10004]1([C:10008]([O:10005]1)([H:10016])[H:10017])[H:10019].[H:18][C:4]1([C:8]([O:5]1)([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('10005\tsigma\t10008\t2', '4\tsigma\t5\t2')
σ_C-Li > σ^*_C-O [Li:11][CH2:10]/C=C/C.C1CO1.[CH2:20]1C[O:21]1>>[Li+:11].C/C=C/[CH2:10][CH2:20]C[O-:21].C1CO1 10,11=10,20;20,21=21
σ_O-C > σ^*_C-O [Li]C/C=C/C.C1[CH2:11][O:10]1.[CH2:20]1C[O:21]1>>[Li]C/C=C/C.[CH2+:11]C[O:10][CH2:20]C[O-:21] 10,11=10,20;20,21=21
1811

---

[H:15]/[C:4](=[C:6](/[H:16])\[C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[O-:2])/[C:3]([H:12])([H:13])[H:14].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '16\tsigma\t6\t2; 4\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/CCC[O-:10]>>[H:20][O:10]CCC/C=C/C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23]/[C:22](=[C:21](/[H:20])\CCC[O-:10])/C.[OH3+]>>[H-:23].[H:20][O:10]CCC[C:21]#[C:22]C.[OH3+] 10=20;20,21=21,22;22,23=23
1812

---

[H:15]/[C:4](=[C:6](/[H:16])\[C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[O-:2])/[C:3]([H:12])([H:13])[H:14].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '19\tsigma\t8\t2; 7\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C/C=C/CCC[O-:10]>>[H:20][O:10]CCC/C=C/C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](C[O-:10])[CH:22]([H:23])/C=C/C.[OH3+]>>[H-:23].[H:20][O:10]C[CH:21]=[CH:22]/C=C/C.[OH3+] 10=20;20,21=21,22;22,23=23
1812

---

[H:12][C:2]([H:13])([H:14])[Si:3]([C:6]([H:15])([H:16])[H:17])([C:7]([H:18])([H:19])[H:20])[O:8][C:9]([H:21])([H:22])[C:10]#[C-:1].[H:23][C:4]([H:24])([H:25])[Br:5].[Na+:11]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '5\tsigma\t4\t2')
n_C > σ^*_C-Br C[Si](C)(C)OCC#[C-:10].[CH3:20][Br:21].[Na+]>>[CH3:20][C:10]#CCO[Si](C)(C)C.[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_Br-C C[Si](C)(C)OCC#[C-:10].[CH3:21][Br:20].[Na+]>>[CH3-:21].C[Si](C)(C)OCC#[C:10][Br:20].[Na+] 10=20;20,21=21
1815

---

[H:12][C:2]([H:13])([H:14])[Si:3]([C:6]([H:15])([H:16])[H:17])([C:7]([H:18])([H:19])[H:20])[O:8][C:9]([H:21])([H:22])[C:10]#[C-:1].[H:23][C:4]([H:24])([H:25])[Br:5].[Na+:11]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('10\tpi\t1\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br C[Si](C)(C)OCC#[C-:10].[CH3:20][Br:21].[Na+]>>[CH3:20][C:10]#CCO[Si](C)(C)C.[Na+].[Br-:21] 10=20;20,21=21
π_C#C > σ^*_C-Br C[Si](C)(C)OC[C:10]#[C-:11].[CH3:20][Br:21].[Na+]>>[CH3:20][C:10](=[C:11])CO[Si](C)(C)C.[Na+].[Br-:21] 10,11=10,20;20,21=21
1815

---

[H:12][C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C:4]([H:19])([H:20])[Cl:5].[C-:1]#[N:10].[Na+:11]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '6\tsigma\t3\t2')
n_C > σ^*_C-Cl CCOC(=O)C[CH2:20][Cl:21].[C-:10]#N.[Na+]>>CCOC(=O)C[CH2:20][C:10]#N.[Na+].[Cl-:21] 10=20;20,21=21
n_C > σ^*_O-C C[CH2:21][O:20]C(=O)CCCl.[C-:10]#N.[Na+]>>C[CH2-:21].C(CCl)C(=O)[O:20][C:10]#N.[Na+] 10=20;20,21=21
1818

---

[H:21][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:20])[H:19])[Li:6])[H:23])[H:22].[H:32][C:17]1([C:1](=[O:2])[C:16]([C:15]([C:14]([C:18]1([H:34])[H:35])([H:27])[C:12](=[O:13])[O:11][C:10]([H:24])([H:25])[H:26])([H:28])[H:29])([H:30])[H:31])[H:33]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '4\tsigma\t20\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.COC(=O)C1CC[C:20](=[O:21])CC1>>[Li+:11].COC(=O)C1CC[C:20](CC1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-H [H:21][C:20]1=C[C:10](=CC=C1)[Li:11].COC(=O)C1CCC(=O)CC1>>[H-:21].[Li+:11].COC(=O)C1CCC(=O)CC1.C1=C[C:20]2=C[C:10]2=C1 10,11=10,20;20,21=21
1821

---

[H:21][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:20])[H:19])[Li:6])[H:23])[H:22].[H:32][C:17]1([C:1](=[O:2])[C:16]([C:15]([C:14]([C:18]1([H:34])[H:35])([H:27])[C:12](=[O:13])[O:11][C:10]([H:24])([H:25])[H:26])([H:28])[H:29])([H:30])[H:31])[H:33]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10\tsigma\t24\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.COC(=O)C1CC[C:20](=[O:21])CC1>>[Li+:11].COC(=O)C1CC[C:20](CC1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-H [H:21][CH2:20]OC(=O)C1CCC(=O)CC1.[Li:11][C:10]1=CC=CC=C1>>[H-:21].[Li+:11].C1CC(=O)CCC1C(=O)O[CH2:20][C:10]2=CC=CC=C2 10,11=10,20;20,21=21
1821

---

[H:21][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:20])[H:19])[Li:6])[H:23])[H:22].[H:32][C:17]1([C:1](=[O:2])[C:16]([C:15]([C:14]([C:18]1([H:34])[H:35])([H:27])[C:12](=[O:13])[O:11][C:10]([H:24])([H:25])[H:26])([H:28])[H:29])([H:30])[H:31])[H:33]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '12\tsigma\t14\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.COC(=O)C1CC[C:20](=[O:21])CC1>>[Li+:11].COC(=O)C1CC[C:20](CC1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-C [Li:11][C:10]1=CC=CC=C1.CO[C:20](=O)[CH:21]1CCC(=O)CC1>>[Li+:11].CO[C:20](=O)[C:10]1=CC=CC=C1.C1CC(=O)CC[CH-:21]1 10,11=10,20;20,21=21
1821

---

[H:21][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:20])[H:19])[Li:6])[H:23])[H:22].[H:32][C:17]1([C:1](=[O:2])[C:16]([C:15]([C:14]([C:18]1([H:34])[H:35])([H:27])[C:12](=[O:13])[O:11][C:10]([H:24])([H:25])[H:26])([H:28])[H:29])([H:30])[H:31])[H:33]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '2\tpi\t1\t2; 16\tsigma\t15\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.COC(=O)C1CC[C:20](=[O:21])CC1>>[Li+:11].COC(=O)C1CC[C:20](CC1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > π^*_O=C > σ^*_C-C [Li:11][C:10]1=CC=CC=C1.COC(=O)C1[CH2:23][CH2:22][C:21](=[O:20])CC1>>[Li+:11].COC(=O)C([CH2-:23])CC[C:21](=[CH2:22])[O:20][C:10]1=CC=CC=C1 10,11=10,20;20,21=21,22;22,23=23
1821

---

[H:21][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:20])[H:19])[Li:6])[H:23])[H:22].[H:32][C:17]1([C:1](=[O:2])[C:16]([C:15]([C:14]([C:18]1([H:34])[H:35])([H:27])[C:12](=[O:13])[O:11][C:10]([H:24])([H:25])[H:26])([H:28])[H:29])([H:30])[H:31])[H:33]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tpi\t9\t2; 8\tpi\t7\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.COC(=O)C1CC[C:20](=[O:21])CC1>>[Li+:11].COC(=O)C1CC[C:20](CC1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
π_C=C > π_C=C > π^*_C=O [Li][C:10]1=[CH:11][CH:12]=[CH:13]C=C1.COC(=O)C1CC[C:20](=[O:21])CC1>>[Li][C:10]1([CH:11]=[CH:12][CH+:13]C=C1)[C:20]2(CCC(CC2)C(=O)OC)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
1821

---

[H:21][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:20])[H:19])[Li:6])[H:23])[H:22].[H:32][C:17]1([C:1](=[O:2])[C:16]([C:15]([C:14]([C:18]1([H:34])[H:35])([H:27])[C:12](=[O:13])[O:11][C:10]([H:24])([H:25])[H:26])([H:28])[H:29])([H:30])[H:31])[H:33]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('11\tsigma\t10\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.COC(=O)C1CC[C:20](=[O:21])CC1>>[Li+:11].COC(=O)C1CC[C:20](CC1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_O-C > π^*_C=O [Li]C1=CC=CC=C1.[CH3:11][O:10]C(=O)C1CC[C:20](=[O:21])CC1>>[Li]C1=CC=CC=C1.[CH3+:11].C1C[C:20]2(CCC1C(=O)[O:10]2)[O-:21] 10,11=10,20;20,21=21
1821

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])[C:4]2([C:10]([C:9]([C:8]([C:7]([C:6]2([H:23])[H:24])([H:25])[H:26])([H:27])[C:11](=[O:12])[O:13][C:14]([H:32])([H:33])[H:34])([H:28])[H:29])([H:30])[H:31])[O:3][Li:2])[H:39])[H:38].[H:1][O+:5]([H:21])[H:22]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '23\tsigma\t6\t2; 4\tsigma\t10\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C1(CCC(CC1)C(=O)OC)c2ccccc2>>[H:20][O:10]C1(CCC(CC1)C(=O)OC)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(C[CH2:23][C:22]1(c2ccccc2)[O:10][Li:11])C(=O)OC.[OH3+]>>[H:20][O:10][C:22](=[CH:21]CC(C[CH2-:23])C(=O)OC)c1ccccc1.[Li+:11].[OH3+] 10,11=10,20;20,21=21,22;22,23=23
1824

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])[C:4]2([C:10]([C:9]([C:8]([C:7]([C:6]2([H:23])[H:24])([H:25])[H:26])([H:27])[C:11](=[O:12])[O:13][C:14]([H:32])([H:33])[H:34])([H:28])[H:29])([H:30])[H:31])[O:3][Li:2])[H:39])[H:38].[H:1][O+:5]([H:21])[H:22]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '27\tsigma\t8\t2; 11\tsigma\t13\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C1(CCC(CC1)C(=O)OC)c2ccccc2>>[H:20][O:10]C1(CCC(CC1)C(=O)OC)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C-O [H:20][C:21]1(CCC(CC1)(c2ccccc2)[O:10][Li:11])[C:22](=O)[O:23]C.[OH3+]>>[H:20][O:10]C1(CC[C:21](=[C:22]=O)CC1)c2ccccc2.[Li+:11].C[O-:23].[OH3+] 10,11=10,20;20,21=21,22;22,23=23
1824

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])[C:4]2([C:10]([C:9]([C:8]([C:7]([C:6]2([H:23])[H:24])([H:25])[H:26])([H:27])[C:11](=[O:12])[O:13][C:14]([H:32])([H:33])[H:34])([H:28])[H:29])([H:30])[H:31])[O:3][Li:2])[H:39])[H:38].[H:1][O+:5]([H:21])[H:22]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '16\tsigma\t35\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C1(CCC(CC1)C(=O)OC)c2ccccc2>>[H:20][O:10]C1(CCC(CC1)C(=O)OC)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-H [H:21][c:20]1ccccc1C2(CCC(CC2)C(=O)OC)[O:10][Li:11].[OH3+]>>[H-:21].[Li+:11].COC(=O)C1CCC2(CC1)c3cccc[c:20]3[O:10]2.[OH3+] 10,11=10,20;20,21=21
1824

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])[C:4]2([C:10]([C:9]([C:8]([C:7]([C:6]2([H:23])[H:24])([H:25])[H:26])([H:27])[C:11](=[O:12])[O:13][C:14]([H:32])([H:33])[H:34])([H:28])[H:29])([H:30])[H:31])[O:3][Li:2])[H:39])[H:38].[H:1][O+:5]([H:21])[H:22]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('4\tsigma\t3\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C1(CCC(CC1)C(=O)OC)c2ccccc2>>[H:20][O:10]C1(CCC(CC1)C(=O)OC)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH2+:21].[Li][O:11][C:10]1(CCC(CC1)C(=O)OC)c2ccccc2>>[H:20][C:10]1(CCC(CC1)C(=O)OC)c2ccccc2.[Li][O+:11].[OH2:21] 10,11=10,20;20,21=21
1824

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])[C:4]2([C:10]([C:9]([C:8]([C:7]([C:6]2([H:23])[H:24])([H:25])[H:26])([H:27])[C:11](=[O:12])[O:13][C:14]([H:32])([H:33])[H:34])([H:28])[H:29])([H:30])[H:31])[O:3][Li:2])[H:39])[H:38].[H:1][O+:5]([H:21])[H:22]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('12\tpi\t11\t2; 8\tsigma\t7\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C1(CCC(CC1)C(=O)OC)c2ccccc2>>[H:20][O:10]C1(CCC(CC1)C(=O)OC)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH2+:21].[Li]OC1(CC[CH:12]([CH2:13]C1)[C:11](=[O:10])OC)c2ccccc2>>[H:20][O:10][C:11](=[CH:12]CCC(C[CH2+:13])(c1ccccc1)O[Li])OC.[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
1824

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])[C:4]2([C:10]([C:9]([C:8]([C:7]([C:6]2([H:23])[H:24])([H:25])[H:26])([H:27])[C:11](=[O:12])[O:13][C:14]([H:32])([H:33])[H:34])([H:28])[H:29])([H:30])[H:31])[O:3][Li:2])[H:39])[H:38].[H:1][O+:5]([H:21])[H:22]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('16\tpi\t17\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C1(CCC(CC1)C(=O)OC)c2ccccc2>>[H:20][O:10]C1(CCC(CC1)C(=O)OC)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
π_C-C > σ^*_H-O [H:20][OH2+:21].[Li]OC1(CCC(CC1)C(=O)OC)c2ccc[cH:11][cH:10]2>>[H:20][cH:10]=c(c=cc=[cH+:11])C1(CCC(CC1)C(=O)OC)O[Li].[OH2:21] 10,11=10,20;20,21=21
1824

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])[C:4]2([C:10]([C:9]([C:8]([C:7]([C:6]2([H:23])[H:24])([H:25])[H:26])([H:27])[C:11](=[O:12])[O:13][C:14]([H:32])([H:33])[H:34])([H:28])[H:29])([H:30])[H:31])[O:3][Li:2])[H:39])[H:38].[H:1][O+:5]([H:21])[H:22]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('32\tsigma\t14\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C1(CCC(CC1)C(=O)OC)c2ccccc2>>[H:20][O:10]C1(CCC(CC1)C(=O)OC)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]OC(=O)C1CCC(CC1)(c2ccccc2)O[Li].[H:20][OH2+:21]>>[H:10][H:20].[Li]OC1(CCC(CC1)C(=O)O[CH2+:11])c2ccccc2.[OH2:21] 10,11=10,20;20,21=21
1824

---

[H:24][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:23])[H:22])[Li:6])[H:26])[H:25].[H:37][C:17]1([C:16]([C:15]2([C:14]([C:13]([C:12]1([H:30])[C:1](=[O:2])[O:11][C:10]([H:27])([H:28])[H:29])([H:31])[H:32])([H:33])[H:34])[O:21][C:20]([C:19]([O:18]2)([H:39])[H:40])([H:41])[H:42])([H:35])[H:36])[H:38]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('9\tpi\t5\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2>>[Li+:11].CO[C:20](C1CCC2(CC1)OCCO2)([C:10]3=CC=CC=C3)[O-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=O [Li][C:11]1=[CH:10]C=CC=C1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2>>[Li][C+:11]1C=CC=C[CH:10]1[C:20](C2CCC3(CC2)OCCO3)([O-:21])OC 10,11=10,20;20,21=21
1827

---

[H:24][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:23])[H:22])[Li:6])[H:26])[H:25].[H:37][C:17]1([C:16]([C:15]2([C:14]([C:13]([C:12]1([H:30])[C:1](=[O:2])[O:11][C:10]([H:27])([H:28])[H:29])([H:31])[H:32])([H:33])[H:34])[O:21][C:20]([C:19]([O:18]2)([H:39])[H:40])([H:41])[H:42])([H:35])[H:36])[H:38]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('9\tsigma\t26\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2>>[Li+:11].CO[C:20](C1CCC2(CC1)OCCO2)([C:10]3=CC=CC=C3)[O-:21] 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][C:10]1=C(C=CC=C1)[Li].CO[C:20](=[O:21])C1CCC2(CC1)OCCO2>>[H+:11].[Li]C1=[C:10](C=CC=C1)[C:20](C2CCC3(CC2)OCCO3)([O-:21])OC 10,11=10,20;20,21=21
1827

---

[H:24][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:23])[H:22])[Li:6])[H:26])[H:25].[H:37][C:17]1([C:16]([C:15]2([C:14]([C:13]([C:12]1([H:30])[C:1](=[O:2])[O:11][C:10]([H:27])([H:28])[H:29])([H:31])[H:32])([H:33])[H:34])[O:21][C:20]([C:19]([O:18]2)([H:39])[H:40])([H:41])[H:42])([H:35])[H:36])[H:38]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsigma\t26\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2>>[Li+:11].CO[C:20](C1CCC2(CC1)OCCO2)([C:10]3=CC=CC=C3)[O-:21] 10,11=10,20;20,21=21
σ_C-H > π_C=C > π^*_C=O [H:13][C:12]1=C(C=C[CH:10]=[CH:11]1)[Li].CO[C:20](=[O:21])C1CCC2(CC1)OCCO2>>[H+:13].[Li]C1=[C:12]=[CH:11][CH:10](C=C1)[C:20](C2CCC3(CC2)OCCO3)([O-:21])OC 10,11=10,20;12,13=11,12;20,21=21
1827

---

[H:10024][C:10007]1=[C:10008]([C:10009](=[C:10005]([C:10003](=[C:10004]1[H:10023])[H:10022])[Li:10006])[H:10026])[H:10025].[H:24][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:23])[H:22])[Li:6])[H:26])[H:25].[H:37][C:17]1([C:16]([C:15]2([C:14]([C:13]([C:12]1([H:30])[C:1](=[O:2])[O:11][C:10]([H:27])([H:28])[H:29])([H:31])[H:32])([H:33])[H:34])[O:21][C:20]([C:19]([O:18]2)([H:39])[H:40])([H:41])[H:42])([H:35])[H:36])[H:38]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10005\tpi\t10009\t2')
σ_C-Li > π^*_C=O [Li]C1=CC=CC=C1.[Li:11][C:10]1=CC=CC=C1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2>>[Li+:11].[Li]C1=CC=CC=C1.CO[C:20](C1CCC2(CC1)OCCO2)([C:10]3=CC=CC=C3)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > π^*_C=C [Li][C:20]1=[CH:21]C=CC=C1.[Li:11][C:10]1=CC=CC=C1.COC(=O)C1CCC2(CC1)OCCO2>>[Li+:11].[Li][C:20]1([CH-:21]C=CC=C1)[C:10]2=CC=CC=C2.COC(=O)C1CCC2(CC1)OCCO2 10,11=10,20;20,21=21
1828

---

[H:10024][C:10007]1=[C:10008]([C:10009](=[C:10005]([C:10003](=[C:10004]1[H:10023])[H:10022])[Li:10006])[H:10026])[H:10025].[H:24][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:23])[H:22])[Li:6])[H:26])[H:25].[H:37][C:17]1([C:16]([C:15]2([C:14]([C:13]([C:12]1([H:30])[C:1](=[O:2])[O:11][C:10]([H:27])([H:28])[H:29])([H:31])[H:32])([H:33])[H:34])[O:21][C:20]([C:19]([O:18]2)([H:39])[H:40])([H:41])[H:42])([H:35])[H:36])[H:38]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10005\tsigma\t10003\t2')
σ_C-Li > π^*_C=O [Li]C1=CC=CC=C1.[Li:11][C:10]1=CC=CC=C1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2>>[Li+:11].[Li]C1=CC=CC=C1.CO[C:20](C1CCC2(CC1)OCCO2)([C:10]3=CC=CC=C3)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-C [Li][C:20]1=CC=CC=[CH:21]1.[Li:11][C:10]1=CC=CC=C1.COC(=O)C1CCC2(CC1)OCCO2>>[Li+:11].[Li][C:20](=CC=CC=[CH-:21])[C:10]1=CC=CC=C1.COC(=O)C1CCC2(CC1)OCCO2 10,11=10,20;20,21=21
1828

---

[H:24][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:23])[H:22])[Li:6])[H:26])[H:25].[H:10037][C:10017]1([C:10016]([C:10015]2([C:10014]([C:10013]([C:10012]1([H:10030])[C:10001](=[O:10002])[O:10011][C:10010]([H:10027])([H:10028])[H:10029])([H:10031])[H:10032])([H:10033])[H:10034])[O:10021][C:10020]([C:10019]([O:10018]2)([H:10039])[H:10040])([H:10041])[H:10042])([H:10035])[H:10036])[H:10038].[H:37][C:17]1([C:16]([C:15]2([C:14]([C:13]([C:12]1([H:30])[C:1](=[O:2])[O:11][C:10]([H:27])([H:28])[H:29])([H:31])[H:32])([H:33])[H:34])[O:21][C:20]([C:19]([O:18]2)([H:39])[H:40])([H:41])[H:42])([H:35])[H:36])[H:38]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('10001\tpi\t10002\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.COC(=O)C1CCC2(CC1)OCCO2.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2>>[Li+:11].COC(=O)C1CCC2(CC1)OCCO2.CO[C:20](C1CCC2(CC1)OCCO2)([C:10]3=CC=CC=C3)[O-:21] 10,11=10,20;20,21=21
π_C=O > π^*_C=O [Li]C1=CC=CC=C1.CO[C:10](=[O:11])C1CCC2(CC1)OCCO2.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2>>[Li]C1=CC=CC=C1.CO[C:20](C1CCC2(CC1)OCCO2)([C:10](C3CCC4(CC3)OCCO4)([O+:11])OC)[O-:21] 10,11=10,20;20,21=21
1829

---

[H:24][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:23])[H:22])[Li:6])[H:26])[H:25].[H:10037][C:10017]1([C:10016]([C:10015]2([C:10014]([C:10013]([C:10012]1([H:10030])[C:10001](=[O:10002])[O:10011][C:10010]([H:10027])([H:10028])[H:10029])([H:10031])[H:10032])([H:10033])[H:10034])[O:10021][C:10020]([C:10019]([O:10018]2)([H:10039])[H:10040])([H:10041])[H:10042])([H:10035])[H:10036])[H:10038].[H:37][C:17]1([C:16]([C:15]2([C:14]([C:13]([C:12]1([H:30])[C:1](=[O:2])[O:11][C:10]([H:27])([H:28])[H:29])([H:31])[H:32])([H:33])[H:34])[O:21][C:20]([C:19]([O:18]2)([H:39])[H:40])([H:41])[H:42])([H:35])[H:36])[H:38]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.COC(=O)C1CCC2(CC1)OCCO2.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2>>[Li+:11].COC(=O)C1CCC2(CC1)OCCO2.CO[C:20](C1CCC2(CC1)OCCO2)([C:10]3=CC=CC=C3)[O-:21] 10,11=10,20;20,21=21
π_O=C > π^*_C=O [Li]C1=CC=CC=C1.CO[C:11](=[O:10])C1CCC2(CC1)OCCO2.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2>>[Li]C1=CC=CC=C1.CO[C+:11](C1CCC2(CC1)OCCO2)[O:10][C:20](C3CCC4(CC3)OCCO4)([O-:21])OC 10,11=10,20;20,21=21
1829

---

[H:24][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:23])[H:22])[C@:1]([C:11]2([C:16]([C:15]([C:14]3([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])[O:20][C:19]([C:18]([O:17]3)([H:36])[H:37])([H:38])[H:39])([H:32])[H:33])([H:34])[H:35])[H:27])([O:2][Li:10])[O:3][C:21]([H:40])([H:41])[H:42])[H:26])[H:25]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '27\tsigma\t11\t2; 1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](c1ccccc1)(C2CCC3(CC2)OCCO3)[O:21]C>>[Li+:11].C[O-:21].c1ccc(cc1)[C@:20](=[O:10])C2CCC3(CC2)OCCO3 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C-O [H:20][C:21]1(CCC2(CC1)OCCO2)[C@@:22](c3ccccc3)([O:10][Li:11])[O:23]C>>[H:20][O:10][C@:22](=[C:21]1CCC2(CC1)OCCO2)c3ccccc3.[Li+:11].C[O-:23] 10,11=10,20;20,21=21,22;22,23=23
1830

---

[H:24][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:23])[H:22])[C@:1]([C:11]2([C:16]([C:15]([C:14]3([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])[O:20][C:19]([C:18]([O:17]3)([H:36])[H:37])([H:38])[H:39])([H:32])[H:33])([H:34])[H:35])[H:27])([O:2][Li:10])[O:3][C:21]([H:40])([H:41])[H:42])[H:26])[H:25]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '7\tpi\t8\t2; 9\tpi\t4\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](c1ccccc1)(C2CCC3(CC2)OCCO3)[O:21]C>>[Li+:11].C[O-:21].c1ccc(cc1)[C@:20](=[O:10])C2CCC3(CC2)OCCO3 10,11=10,20;20,21=21
σ_O-Li > π^*_C-C > π^*_C-C [Li:11][O:10][C@]([c:23]1[cH:22][cH:21][cH:20]cc1)(C2CCC3(CC2)OCCO3)OC>>[Li+:11].[cH:21]=[cH:22].CO[C@@]1([c-:23]cc[cH:20][O:10]1)C2CCC3(CC2)OCCO3 10,11=10,20;20,21=21,22;22,23=23
1830

---

[H:24][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:23])[H:22])[C@:1]([C:11]2([C:16]([C:15]([C:14]3([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])[O:20][C:19]([C:18]([O:17]3)([H:36])[H:37])([H:38])[H:39])([H:32])[H:33])([H:34])[H:35])[H:27])([O:2][Li:10])[O:3][C:21]([H:40])([H:41])[H:42])[H:26])[H:25]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '23\tsigma\t6\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](c1ccccc1)(C2CCC3(CC2)OCCO3)[O:21]C>>[Li+:11].C[O-:21].c1ccc(cc1)[C@:20](=[O:10])C2CCC3(CC2)OCCO3 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C [H:20][c:21]1cccc(c1)[C@](C2CCC3(CC2)OCCO3)([O:10][Li:11])OC>>[H:20][O:10][C@](c1ccc[c-:21]c1)(C2CCC3(CC2)OCCO3)OC.[Li+:11] 10,11=10,20;20,21=21
1830

---

[H:24][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:23])[H:22])[C@:1]([C:11]2([C:16]([C:15]([C:14]3([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])[O:20][C:19]([C:18]([O:17]3)([H:36])[H:37])([H:38])[H:39])([H:32])[H:33])([H:34])[H:35])[H:27])([O:2][Li:10])[O:3][C:21]([H:40])([H:41])[H:42])[H:26])[H:25]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](c1ccccc1)(C2CCC3(CC2)OCCO3)[O:21]C>>[Li+:11].C[O-:21].c1ccc(cc1)[C@:20](=[O:10])C2CCC3(CC2)OCCO3 10,11=10,20;20,21=21
σ_C:C > σ^*_C-O [Li]O[C@:20]([c:10]1cccc[cH:11]1)(C2CCC3(CC2)OCCO3)[O:21]C>>[Li]O[C@@:20](=[c:10]1cccc[cH+:11]1)C2CCC3(CC2)OCCO3.C[O-:21] 10,11=10,20;20,21=21
1830

---

[H:24][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:23])[H:22])[C@:1]([C:11]2([C:16]([C:15]([C:14]3([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])[O:20][C:19]([C:18]([O:17]3)([H:36])[H:37])([H:38])[H:39])([H:32])[H:33])([H:34])[H:35])[H:27])([O:2][Li:10])[O:3][C:21]([H:40])([H:41])[H:42])[H:26])[H:25]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('12\tsigma\t11\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](c1ccccc1)(C2CCC3(CC2)OCCO3)[O:21]C>>[Li+:11].C[O-:21].c1ccc(cc1)[C@:20](=[O:10])C2CCC3(CC2)OCCO3 10,11=10,20;20,21=21
σ_C-C > σ^*_C-O [Li]O[C@:20](c1ccccc1)([CH:11]2CCC3(C[CH2:10]2)OCCO3)[O:21]C>>[Li]O[C@@:20]1([CH2:10]CC2(CC[CH+:11]1)OCCO2)c3ccccc3.C[O-:21] 10,11=10,20;20,21=21
1830

---

[H:24][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:23])[H:22])[C@:1]([C:11]2([C:16]([C:15]([C:14]3([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])[O:20][C:19]([C:18]([O:17]3)([H:36])[H:37])([H:38])[H:39])([H:32])[H:33])([H:34])[H:35])[H:27])([O:2][Li:10])[O:3][C:21]([H:40])([H:41])[H:42])[H:26])[H:25]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('13\tsigma\t30\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](c1ccccc1)(C2CCC3(CC2)OCCO3)[O:21]C>>[Li+:11].C[O-:21].c1ccc(cc1)[C@:20](=[O:10])C2CCC3(CC2)OCCO3 10,11=10,20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10]1CC(CCC12OCCO2)[C@@:20](c3ccccc3)(O[Li])[O:21]C>>[H+:11].[Li]O[C@:20]1(C2CCC3([CH:10]1C2)OCCO3)c4ccccc4.C[O-:21] 10,11=10,20;20,21=21
1830

---

[H:24][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:23])[H:22])[C@:1]([C:11]2([C:16]([C:15]([C:14]3([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])[O:20][C:19]([C:18]([O:17]3)([H:36])[H:37])([H:38])[H:39])([H:32])[H:33])([H:34])[H:35])[H:27])([O:2][Li:10])[O:3][C:21]([H:40])([H:41])[H:42])[H:26])[H:25]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('18\tsigma\t17\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](c1ccccc1)(C2CCC3(CC2)OCCO3)[O:21]C>>[Li+:11].C[O-:21].c1ccc(cc1)[C@:20](=[O:10])C2CCC3(CC2)OCCO3 10,11=10,20;20,21=21
σ_C-O > σ^*_C-O [Li]O[C@:20](c1ccccc1)(C2CCC3(CC2)OC[CH2:10][O:11]3)[O:21]C>>[Li]O[C@@:20]1([CH2:10]COC2(CCC1CC2)[O+:11])c3ccccc3.C[O-:21] 10,11=10,20;20,21=21
1830

---

[H:10007][C:10003]([H:10008])([H:10009])[O-:10002].[H:7][C:3]([H:8])([H:9])[O-:2].[H:1][O+:5]([H:4])[H:6]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10003\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[O-].C[O-:10]>>[H:20][O:10]C.C[O-].[OH2:21] 10=20;20,21=21
n_O > σ^*_O-C [CH3:21][O-:20].C[O-:10].[OH3+]>>[CH3-:21].C[O:10][O-:20].[OH3+] 10=20;20,21=21
1834

---

[H:31][c:10]1[c:15]([c:14]([c:13]([c:12]([c:11]1[H:32])[H:33])[C:1](=[O:2])[C:16]2([C:21]([C:20]([C:19]3([C:18]([C:17]2([H:37])[H:38])([H:39])[H:40])[O:25][C:24]([C:23]([O:22]3)([H:45])[H:46])([H:47])[H:48])([H:41])[H:42])([H:43])[H:44])[H:36])[H:34])[H:35].[H:28][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:27])[H:26])[Li:6])[H:30])[H:29]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '26\tsigma\t3\t2; 4\tsigma\t7\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3>>[Li+:11].c1ccc(cc1)[C:20](C2CCC3(CC2)OCCO3)([C:10]4=CC=CC=C4)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=CC=[C:10]1[Li:11].c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3>>[H:20][C:10](=CC=[CH-:23])[C:21]#[CH:22].[Li+:11].c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3 10,11=10,20;20,21=21,22;22,23=23
1836

---

[H:31][c:10]1[c:15]([c:14]([c:13]([c:12]([c:11]1[H:32])[H:33])[C:1](=[O:2])[C:16]2([C:21]([C:20]([C:19]3([C:18]([C:17]2([H:37])[H:38])([H:39])[H:40])[O:25][C:24]([C:23]([O:22]3)([H:45])[H:46])([H:47])[H:48])([H:41])[H:42])([H:43])[H:44])[H:36])[H:34])[H:35].[H:28][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:27])[H:26])[Li:6])[H:30])[H:29]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '16\tsigma\t21\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3>>[Li+:11].c1ccc(cc1)[C:20](C2CCC3(CC2)OCCO3)([C:10]4=CC=CC=C4)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-C [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)C(=O)[CH:20]2[CH2:21]CC3(CC2)OCCO3>>[Li+:11].[CH2-:21]CC1(OCCO1)CC[CH:20]([C:10]2=CC=CC=C2)C(=O)c3ccccc3 10,11=10,20;20,21=21
1836

---

[H:31][c:10]1[c:15]([c:14]([c:13]([c:12]([c:11]1[H:32])[H:33])[C:1](=[O:2])[C:16]2([C:21]([C:20]([C:19]3([C:18]([C:17]2([H:37])[H:38])([H:39])[H:40])[O:25][C:24]([C:23]([O:22]3)([H:45])[H:46])([H:47])[H:48])([H:41])[H:42])([H:43])[H:44])[H:36])[H:34])[H:35].[H:28][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:27])[H:26])[Li:6])[H:30])[H:29]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '36\tsigma\t16\t2; 17\tsigma\t18\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3>>[Li+:11].c1ccc(cc1)[C:20](C2CCC3(CC2)OCCO3)([C:10]4=CC=CC=C4)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_C-C [H:20][C:21]1(CCC2([CH2:23][CH2:22]1)OCCO2)C(=O)c3ccccc3.[Li:11][C:10]1=CC=CC=C1>>[H:20][C:10]1=CC=CC=C1.[Li+:11].[CH2-:23]C1(OCCO1)CC[C:21](=[CH2:22])C(=O)c2ccccc2 10,11=10,20;20,21=21,22;22,23=23
1836

---

[H:31][c:10]1[c:15]([c:14]([c:13]([c:12]([c:11]1[H:32])[H:33])[C:1](=[O:2])[C:16]2([C:21]([C:20]([C:19]3([C:18]([C:17]2([H:37])[H:38])([H:39])[H:40])[O:25][C:24]([C:23]([O:22]3)([H:45])[H:46])([H:47])[H:48])([H:41])[H:42])([H:43])[H:44])[H:36])[H:34])[H:35].[H:28][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:27])[H:26])[Li:6])[H:30])[H:29]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '45\tsigma\t23\t2; 22\tsigma\t19\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3>>[Li+:11].c1ccc(cc1)[C:20](C2CCC3(CC2)OCCO3)([C:10]4=CC=CC=C4)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_O-C [H:20][CH:21]1CO[C:23]2([O:22]1)CCC(CC2)C(=O)c3ccccc3.[Li:11][C:10]1=CC=CC=C1>>[H:20][C:10]1=CC=CC=C1.[Li+:11].c1ccc(cc1)C(=O)C2CC[C-:23](CC2)OC[CH:21]=[O:22] 10,11=10,20;20,21=21,22;22,23=23
1836

---

[H:31][c:10]1[c:15]([c:14]([c:13]([c:12]([c:11]1[H:32])[H:33])[C:1](=[O:2])[C:16]2([C:21]([C:20]([C:19]3([C:18]([C:17]2([H:37])[H:38])([H:39])[H:40])[O:25][C:24]([C:23]([O:22]3)([H:45])[H:46])([H:47])[H:48])([H:41])[H:42])([H:43])[H:44])[H:36])[H:34])[H:35].[H:28][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:27])[H:26])[Li:6])[H:30])[H:29]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('3\tpi\t4\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3>>[Li+:11].c1ccc(cc1)[C:20](C2CCC3(CC2)OCCO3)([C:10]4=CC=CC=C4)[O-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=O [Li]C1=CC=C[CH:11]=[CH:10]1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3>>[Li]C1=CC=C[CH+:11][CH:10]1[C:20](c2ccccc2)(C3CCC4(CC3)OCCO4)[O-:21] 10,11=10,20;20,21=21
1836

---

[H:31][c:10]1[c:15]([c:14]([c:13]([c:12]([c:11]1[H:32])[H:33])[C:1](=[O:2])[C:16]2([C:21]([C:20]([C:19]3([C:18]([C:17]2([H:37])[H:38])([H:39])[H:40])[O:25][C:24]([C:23]([O:22]3)([H:45])[H:46])([H:47])[H:48])([H:41])[H:42])([H:43])[H:44])[H:36])[H:34])[H:35].[H:28][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:27])[H:26])[Li:6])[H:30])[H:29]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('18\tsigma\t39\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3>>[Li+:11].c1ccc(cc1)[C:20](C2CCC3(CC2)OCCO3)([C:10]4=CC=CC=C4)[O-:21] 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]1CC(CCC12OCCO2)[C:20](=[O:21])c3ccccc3.[Li]C1=CC=CC=C1>>[H+:11].[Li]C1=CC=CC=C1.c1ccc(cc1)[C:20]2(C3CCC4([CH:10]2C3)OCCO4)[O-:21] 10,11=10,20;20,21=21
1836

---

[H:31][c:10]1[c:15]([c:14]([c:13]([c:12]([c:11]1[H:32])[H:33])[C:1](=[O:2])[C:16]2([C:21]([C:20]([C:19]3([C:18]([C:17]2([H:37])[H:38])([H:39])[H:40])[O:25][C:24]([C:23]([O:22]3)([H:45])[H:46])([H:47])[H:48])([H:41])[H:42])([H:43])[H:44])[H:36])[H:34])[H:35].[H:28][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:27])[H:26])[Li:6])[H:30])[H:29]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('31\tsigma\t10\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3>>[Li+:11].c1ccc(cc1)[C:20](C2CCC3(CC2)OCCO3)([C:10]4=CC=CC=C4)[O-:21] 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3.[Li]C1=CC=CC=C1>>[H:10][C:20](c1cc[c+:11]cc1)(C2CCC3(CC2)OCCO3)[O-:21].[Li]C1=CC=CC=C1 10,11=10,20;20,21=21
1836

---

[H:32][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:31])[H:30])[C:4]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:35])[H:36])[H:37])[H:38])[H:39])([C:18]3([C:23]([C:22]([C:21]4([C:20]([C:19]3([H:41])[H:42])([H:43])[H:44])[O:27][C:26]([C:25]([O:24]4)([H:49])[H:50])([H:51])[H:52])([H:45])[H:46])([H:47])[H:48])[H:40])[O:3][Li:2])[H:34])[H:33].[H:1][O+:5]([H:28])[H:29]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '6\tsigma\t7\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4>>[H:20][O:10]C(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_C:C [Li:11][O:10]C([c:20]1cccc[cH:21]1)(c2ccccc2)C3CCC4(CC3)OCCO4.[OH3+]>>[Li+:11].[cH-:21]1cccc[c:20]12C([O:10]2)(c3ccccc3)C4CCC5(CC4)OCCO5.[OH3+] 10,11=10,20;20,21=21
1839

---

[H:32][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:31])[H:30])[C:4]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:35])[H:36])[H:37])[H:38])[H:39])([C:18]3([C:23]([C:22]([C:21]4([C:20]([C:19]3([H:41])[H:42])([H:43])[H:44])[O:27][C:26]([C:25]([O:24]4)([H:49])[H:50])([H:51])[H:52])([H:45])[H:46])([H:47])[H:48])[H:40])[O:3][Li:2])[H:34])[H:33].[H:1][O+:5]([H:28])[H:29]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '9\tpi\t10\t2; 11\tpi\t6\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4>>[H:20][O:10]C(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > π^*_C-C > π^*_C-C [Li:11][O:10]C([c:23]1[cH:22][cH:21][cH:20]cc1)(c2ccccc2)C3CCC4(CC3)OCCO4.[OH3+]>>[Li+:11].[cH:21]=[cH:22].c1ccc(cc1)C2([c-:23]cc[cH:20][O:10]2)C3CCC4(CC3)OCCO4.[OH3+] 10,11=10,20;20,21=21,22;22,23=23
1839

---

[H:32][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:31])[H:30])[C:4]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:35])[H:36])[H:37])[H:38])[H:39])([C:18]3([C:23]([C:22]([C:21]4([C:20]([C:19]3([H:41])[H:42])([H:43])[H:44])[O:27][C:26]([C:25]([O:24]4)([H:49])[H:50])([H:51])[H:52])([H:45])[H:46])([H:47])[H:48])[H:40])[O:3][Li:2])[H:34])[H:33].[H:1][O+:5]([H:28])[H:29]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t4\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4>>[H:20][O:10]C(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].[Li][O:10][C:11](c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4>>[H:20][O:10][Li].c1ccc(cc1)[C+:11](c2ccccc2)C3CCC4(CC3)OCCO4.[OH2:21] 10,11=10,20;20,21=21
1839

---

[H:32][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:31])[H:30])[C:4]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:35])[H:36])[H:37])[H:38])[H:39])([C:18]3([C:23]([C:22]([C:21]4([C:20]([C:19]3([H:41])[H:42])([H:43])[H:44])[O:27][C:26]([C:25]([O:24]4)([H:49])[H:50])([H:51])[H:52])([H:45])[H:46])([H:47])[H:48])[H:40])[O:3][Li:2])[H:34])[H:33].[H:1][O+:5]([H:28])[H:29]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('18\tsigma\t23\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4>>[H:20][O:10]C(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[Li]OC(c1ccccc1)(c2ccccc2)[CH:10]3[CH2:11]CC4(CC3)OCCO4>>[H:20][CH:10](CCC1(OCCO1)C[CH2+:11])C(c2ccccc2)(c3ccccc3)O[Li].[OH2:21] 10,11=10,20;20,21=21
1839

---

[H:32][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:31])[H:30])[C:4]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:35])[H:36])[H:37])[H:38])[H:39])([C:18]3([C:23]([C:22]([C:21]4([C:20]([C:19]3([H:41])[H:42])([H:43])[H:44])[O:27][C:26]([C:25]([O:24]4)([H:49])[H:50])([H:51])[H:52])([H:45])[H:46])([H:47])[H:48])[H:40])[O:3][Li:2])[H:34])[H:33].[H:10001][O+:10005]([H:10028])[H:10029].[H:1][O+:5]([H:28])[H:29]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('10005\tsigma\t10001\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4.[OH3+]>>[H:20][O:10]C(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4.[Li+:11].[OH3+].[OH2:21] 10,11=10,20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH2+:10].[H:20][OH2+:21].[Li]OC(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4>>[H+:11].[H:20][OH2+:10].[Li]OC(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4.[OH2:21] 10,11=10,20;20,21=21
1841

---

[H:24][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:23])[H:22])[C@@:1]([C:11]2([C:16]([C:15]([C:14]3([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])[O:20][C:19]([C:18]([O:17]3)([H:36])[H:37])([H:38])[H:39])([H:32])[H:33])([H:34])[H:35])[H:27])([O:2][Li:10])[O:3][C:21]([H:40])([H:41])[H:42])[H:26])[H:25]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '8\tsigma\t9\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](c1ccccc1)(C2CCC3(CC2)OCCO3)[O:21]C>>[Li+:11].C[O-:21].c1ccc(cc1)[C@@:20](=[O:10])C2CCC3(CC2)OCCO3 10,11=10,20;20,21=21
σ_O-Li > σ^*_C:C [Li:11][O:10][C@@](c1[cH:21][cH:20]ccc1)(C2CCC3(CC2)OCCO3)OC>>[Li+:11].CO[C@]1(c2[cH-:21][cH:20](ccc2)[O:10]1)C3CCC4(CC3)OCCO4 10,11=10,20;20,21=21
1842

---

[H:24][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:23])[H:22])[C@@:1]([C:11]2([C:16]([C:15]([C:14]3([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])[O:20][C:19]([C:18]([O:17]3)([H:36])[H:37])([H:38])[H:39])([H:32])[H:33])([H:34])[H:35])[H:27])([O:2][Li:10])[O:3][C:21]([H:40])([H:41])[H:42])[H:26])[H:25]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '14\tsigma\t20\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](c1ccccc1)(C2CCC3(CC2)OCCO3)[O:21]C>>[Li+:11].C[O-:21].c1ccc(cc1)[C@@:20](=[O:10])C2CCC3(CC2)OCCO3 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@](c1ccccc1)(C2CC[C:20]3(CC2)[O:21]CCO3)OC>>[Li+:11].CO[C@@]1(C2CC[C:20]([O:10]1)(CC2)OCC[O-:21])c3ccccc3 10,11=10,20;20,21=21
1842

---

[H:24][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:23])[H:22])[C@@:1]([C:11]2([C:16]([C:15]([C:14]3([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])[O:20][C:19]([C:18]([O:17]3)([H:36])[H:37])([H:38])[H:39])([H:32])[H:33])([H:34])[H:35])[H:27])([O:2][Li:10])[O:3][C:21]([H:40])([H:41])[H:42])[H:26])[H:25]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '21\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](c1ccccc1)(C2CCC3(CC2)OCCO3)[O:21]C>>[Li+:11].C[O-:21].c1ccc(cc1)[C@@:20](=[O:10])C2CCC3(CC2)OCCO3 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@](c1ccccc1)(C2CCC3(CC2)OCCO3)[O:21][CH3:20]>>[Li+:11].[CH3:20][O:10][C@@](c1ccccc1)(C2CCC3(CC2)OCCO3)[O-:21] 10,11=10,20;20,21=21
1842

---

[H:24][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:23])[H:22])[C@@:1]([C:11]2([C:16]([C:15]([C:14]3([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])[O:20][C:19]([C:18]([O:17]3)([H:36])[H:37])([H:38])[H:39])([H:32])[H:33])([H:34])[H:35])[H:27])([O:2][Li:10])[O:3][C:21]([H:40])([H:41])[H:42])[H:26])[H:25]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '23\tsigma\t6\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](c1ccccc1)(C2CCC3(CC2)OCCO3)[O:21]C>>[Li+:11].C[O-:21].c1ccc(cc1)[C@@:20](=[O:10])C2CCC3(CC2)OCCO3 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C [H:20][c:21]1cccc(c1)[C@@](C2CCC3(CC2)OCCO3)([O:10][Li:11])OC>>[H:20][O:10][C@@](c1ccc[c-:21]c1)(C2CCC3(CC2)OCCO3)OC.[Li+:11] 10,11=10,20;20,21=21
1842

---

[H:24][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:23])[H:22])[C@@:1]([C:11]2([C:16]([C:15]([C:14]3([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])[O:20][C:19]([C:18]([O:17]3)([H:36])[H:37])([H:38])[H:39])([H:32])[H:33])([H:34])[H:35])[H:27])([O:2][Li:10])[O:3][C:21]([H:40])([H:41])[H:42])[H:26])[H:25]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('6\tsigma\t23\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](c1ccccc1)(C2CCC3(CC2)OCCO3)[O:21]C>>[Li+:11].C[O-:21].c1ccc(cc1)[C@@:20](=[O:10])C2CCC3(CC2)OCCO3 10,11=10,20;20,21=21
σ_C-H > σ^*_C-O [H:11][c:10]1cccc(c1)[C@@:20](C2CCC3(CC2)OCCO3)(O[Li])[O:21]C>>[H+:11].[Li]O[C@@:20]1([c:10]2cccc1c2)C3CCC4(CC3)OCCO4.C[O-:21] 10,11=10,20;20,21=21
1842

---

[H:24][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:23])[H:22])[C@@:1]([C:11]2([C:16]([C:15]([C:14]3([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])[O:20][C:19]([C:18]([O:17]3)([H:36])[H:37])([H:38])[H:39])([H:32])[H:33])([H:34])[H:35])[H:27])([O:2][Li:10])[O:3][C:21]([H:40])([H:41])[H:42])[H:26])[H:25]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('24\tsigma\t7\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](c1ccccc1)(C2CCC3(CC2)OCCO3)[O:21]C>>[Li+:11].C[O-:21].c1ccc(cc1)[C@@:20](=[O:10])C2CCC3(CC2)OCCO3 10,11=10,20;20,21=21
σ_H-C > σ^*_C-O [H:10][c:11]1ccc(cc1)[C@@:20](C2CCC3(CC2)OCCO3)(O[Li])[O:21]C>>[H:10][C@@:20](c1cc[c+:11]cc1)(C2CCC3(CC2)OCCO3)O[Li].C[O-:21] 10,11=10,20;20,21=21
1842

---

[H:24][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:23])[H:22])[C@@:1]([C:11]2([C:16]([C:15]([C:14]3([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])[O:20][C:19]([C:18]([O:17]3)([H:36])[H:37])([H:38])[H:39])([H:32])[H:33])([H:34])[H:35])[H:27])([O:2][Li:10])[O:3][C:21]([H:40])([H:41])[H:42])[H:26])[H:25]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('27\tsigma\t11\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](c1ccccc1)(C2CCC3(CC2)OCCO3)[O:21]C>>[Li+:11].C[O-:21].c1ccc(cc1)[C@@:20](=[O:10])C2CCC3(CC2)OCCO3 10,11=10,20;20,21=21
σ_H-C > σ^*_C-O [H:10][C:11]1(CCC2(CC1)OCCO2)[C@:20](c3ccccc3)(O[Li])[O:21]C>>[H:10][C@@:20](c1ccccc1)([C+:11]2CCC3(CC2)OCCO3)O[Li].C[O-:21] 10,11=10,20;20,21=21
1842

---

[H:24][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:23])[H:22])[C@@:1]([C:11]2([C:16]([C:15]([C:14]3([C:13]([C:12]2([H:28])[H:29])([H:30])[H:31])[O:20][C:19]([C:18]([O:17]3)([H:36])[H:37])([H:38])[H:39])([H:32])[H:33])([H:34])[H:35])[H:27])([O:2][Li:10])[O:3][C:21]([H:40])([H:41])[H:42])[H:26])[H:25]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('30\tsigma\t13\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](c1ccccc1)(C2CCC3(CC2)OCCO3)[O:21]C>>[Li+:11].C[O-:21].c1ccc(cc1)[C@@:20](=[O:10])C2CCC3(CC2)OCCO3 10,11=10,20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11]1CC(CCC12OCCO2)[C@:20](c3ccccc3)(O[Li])[O:21]C>>[H:10][C@@:20](c1ccccc1)(C2CCC3([CH+:11]C2)OCCO3)O[Li].C[O-:21] 10,11=10,20;20,21=21
1842

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@:1]([C:12]#[N:13])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@:20](C#N)([O-:10])[Cl:21]>>CC(=O)OC(=O)CC[C@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C:21](=O)OC(=O)CC[C@](C#N)([O-:10])Cl>>[CH3:20][O:10][C@](CCC(=O)O[C-:21]=O)(C#N)Cl 10=20;20,21=21
1845

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@:1]([C:12]#[N:13])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@:20](C#N)([O-:10])[Cl:21]>>CC(=O)OC(=O)CC[C@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
σ_O-C > σ^*_C-Cl CC(=O)[O:10][C:11](=O)CC[C@:20](C#N)([O-])[Cl:21]>>CC(=O)[O:10][C@:20](CC[C+:11]=O)(C#N)[O-].[Cl-:21] 10,11=10,20;20,21=21
1845

---

[H:10014][C:10004]([H:10015])([H:10016])[C:10005](=[O:10006])[O:10007][C:10008](=[O:10009])[C:10010]([H:10017])([H:10018])[C:10011]([H:10019])([H:10020])[C@:10001]([C:10012]#[N:10013])([O-:10002])[Cl:10003].[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@:1]([C:12]#[N:13])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10011\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@](C#N)([O-])Cl.CC(=O)OC(=O)CC[C@:20](C#N)([O-:10])[Cl:21]>>CC(=O)OC(=O)CC[C@:20](=[O:10])C#N.CC(=O)OC(=O)CC[C@](C#N)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl CC(=O)OC(=O)C[CH2:11][C@:10](C#N)([O-])Cl.CC(=O)OC(=O)CC[C@:20](C#N)([O-])[Cl:21]>>CC(=O)OC(=O)C[CH2+:11].CC(=O)OC(=O)CC[C@:20](C#N)([C@@:10](C#N)([O-])Cl)[O-].[Cl-:21] 10,11=10,20;20,21=21
1847

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@@:1]([C:12]#[N:13])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tpi\t12\t2; 1\tsigma\t11\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@@:20](C#N)([O-:10])[Cl:21]>>CC(=O)OC(=O)CC[C@@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
n_O > π^*_N#C > σ^*_C-C CC(=O)OC(=O)C[CH2:23][C@@:22]([C:21]#[N:20])([O-:10])Cl>>CC(=O)OC(=O)C[CH2-:23].[C:21]=1=[C@@:22]([O:10][N:20]1)Cl 10=20;20,21=21,22;22,23=23
1848

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@@:1]([C:12]#[N:13])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t1\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@@:20](C#N)([O-:10])[Cl:21]>>CC(=O)OC(=O)CC[C@@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)OC(=O)CC[C@@:21]([C:20]#N)([O-:10])Cl>>CC(=O)OC(=O)CC[C@@-:21]([O:10][C:20]#N)Cl 10=20;20,21=21
1848

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@@:1]([C:12]#[N:13])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('17\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@@:20](C#N)([O-:10])[Cl:21]>>CC(=O)OC(=O)CC[C@@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH:11](C[C@@:20](C#N)([O-])[Cl:21])C(=O)OC(=O)C>>[H:10][C@@:20](C[CH+:11]C(=O)OC(=O)C)(C#N)[O-].[Cl-:21] 10,11=10,20;20,21=21
1848

---

[H:10014][C:10004]([H:10015])([H:10016])[C:10005](=[O:10006])[O:10007][C:10008](=[O:10009])[C:10010]([H:10017])([H:10018])[C:10011]([H:10019])([H:10020])[C@@:10001]([C:10012]#[N:10013])([O-:10002])[Cl:10003].[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@@:1]([C:12]#[N:13])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@@](C#N)([O-])Cl.CC(=O)OC(=O)CC[C@@:20](C#N)([O-:10])[Cl:21]>>CC(=O)OC(=O)CC[C@@:20](=[O:10])C#N.CC(=O)OC(=O)CC[C@@](C#N)([O-])Cl.[Cl-:21] 10=20;20,21=21
n_Cl > σ^*_C-Cl CC(=O)OC(=O)CC[C@@](C#N)([O-])[Cl:10].CC(=O)OC(=O)CC[C@@:20](C#N)([O-])[Cl:21]>>CC(=O)OC(=O)CC[C@@](C#N)([O-])[Cl+:10][C@@:20](CCC(=O)OC(=O)C)(C#N)[O-].[Cl-:21] 10=20;20,21=21
1850

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[C-:7]#[N:12].[Na+:13]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp\tNone\t2', '14\tsigma\t3\t2; 1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.[C-:10]#N.[Na+]>>C[C:20]([C:10]#N)([O-:21])OC(=O)CCC=O.[Na+] 10=20;20,21=21
n_C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OC(=O)CCC=O.[C-:10]#N.[Na+]>>[H:20][C:10]#N.[CH2:21]=[C:22]([O-:23])OC(=O)CCC=O.[Na+] 10=20;20,21=21,22;22,23=23
1851

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[C-:7]#[N:12].[Na+:13]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp\tNone\t2', '2\tpi\t1\t2')
n_C > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.[C-:10]#N.[Na+]>>C[C:20]([C:10]#N)([O-:21])OC(=O)CCC=O.[Na+] 10=20;20,21=21
n_C > π^*_O=C C[C:21](=[O:20])OC(=O)CCC=O.[C-:10]#N.[Na+]>>C[C-:21]([O:20][C:10]#N)OC(=O)CCC=O.[Na+] 10=20;20,21=21
1851

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[C-:7]#[N:12].[Na+:13]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t19\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.[C-:10]#N.[Na+]>>C[C:20]([C:10]#N)([O-:21])OC(=O)CCC=O.[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](CC(=O)O[C:20](=[O:21])C)C=O.[C-]#N.[Na+]>>[H+:11].C[C:20]1([CH:10](CC(=O)O1)C=O)[O-:21].[C-]#N.[Na+] 10,11=10,20;20,21=21
1851

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[C-:7]#[N:12].[Na+:13]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('11\tpi\t10\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.[C-:10]#N.[Na+]>>C[C:20]([C:10]#N)([O-:21])OC(=O)CCC=O.[Na+] 10=20;20,21=21
π_O=C > π^*_C=O C[C:20](=[O:21])OC(=O)CC[CH:11]=[O:10].[C-]#N.[Na+]>>C[C:20]1([O:10][CH+:11]CCC(=O)O1)[O-:21].[C-]#N.[Na+] 10,11=10,20;20,21=21
1851

---

[H:10021][C:10010](=[O:10011])[C:10009]([H:10019])([H:10020])[C:10008]([H:10017])([H:10018])[C:10005](=[O:10006])[O:10004][C:10001](=[O:10002])[C:10003]([H:10014])([H:10015])[H:10016].[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[C-:7]#[N:12].[Na+:13]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC(=O)OC(=O)CCC=O.C[C:20](=[O:21])OC(=O)CCC=O.[C-:10]#N.[Na+]>>CC(=O)OC(=O)CCC=O.C[C:20]([C:10]#N)([O-:21])OC(=O)CCC=O.[Na+] 10=20;20,21=21
π_O=C > π^*_C=O C[C:11](=[O:10])OC(=O)CCC=O.C[C:20](=[O:21])OC(=O)CCC=O.[C-]#N.[Na+]>>C[C+:11](OC(=O)CCC=O)[O:10][C:20](C)([O-:21])OC(=O)CCC=O.[C-]#N.[Na+] 10,11=10,20;20,21=21
1853

---

[H:10021][C:10010](=[O:10011])[C:10009]([H:10019])([H:10020])[C:10008]([H:10017])([H:10018])[C:10001](=[O:10002])[O:10006][C:10004](=[O:10005])[C:10003]([H:10014])([H:10015])[H:10016].[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1](=[O:2])[O:6][C:4](=[O:5])[C:3]([H:14])([H:15])[H:16].[C-:7]#[N:12].[Na+:13]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10008\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC(=O)OC(=O)CCC=O.CC(=O)O[C:20](=[O:21])CCC=O.[C-:10]#N.[Na+]>>CC(=O)OC(=O)CCC=O.CC(=O)O[C:20](CCC=O)([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O CC(=O)O[C:10](=O)[CH2:11]CC=O.CC(=O)O[C:20](=[O:21])CCC=O.[C-]#N.[Na+]>>CC(=O)O[C:10](=O)[C:20](CCC=O)([O-:21])OC(=O)C.[CH2+:11]CC=O.[C-]#N.[Na+] 10,11=10,20;20,21=21
1855

---

[H:10021][C:10010](=[O:10011])[C:10009]([H:10019])([H:10020])[C:10008]([H:10017])([H:10018])[C:10001](=[O:10002])[O:10006][C:10004](=[O:10005])[C:10003]([H:10014])([H:10015])[H:10016].[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1](=[O:2])[O:6][C:4](=[O:5])[C:3]([H:14])([H:15])[H:16].[C-:7]#[N:12].[Na+:13]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC(=O)OC(=O)CCC=O.CC(=O)O[C:20](=[O:21])CCC=O.[C-:10]#N.[Na+]>>CC(=O)OC(=O)CCC=O.CC(=O)O[C:20](CCC=O)([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
π_O=C > π^*_C=O CC(=O)O[C:11](=[O:10])CCC=O.CC(=O)O[C:20](=[O:21])CCC=O.[C-]#N.[Na+]>>CC(=O)O[C+:11](CCC=O)[O:10][C:20](CCC=O)([O-:21])OC(=O)C.[C-]#N.[Na+] 10,11=10,20;20,21=21
1855

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[C-:7]#[N:12].[Na+:13]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp\tNone\t2', '3\tsigma\t14\t2')
n_C > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.[C-:10]#N.[Na+]>>C[C:20]([C:10]#N)([O-:21])OC(=O)CCC=O.[Na+] 10=20;20,21=21
n_C > σ^*_C-H [H:21][CH2:20]C(=O)OC(=O)CCC=O.[C-:10]#N.[Na+]>>[H-:21].C(CC(=O)OC(=O)[CH2:20][C:10]#N)C=O.[Na+] 10=20;20,21=21
1856

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[C-:7]#[N:12].[Na+:13]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp\tNone\t2', '4\tsigma\t1\t2')
n_C > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.[C-:10]#N.[Na+]>>C[C:20]([C:10]#N)([O-:21])OC(=O)CCC=O.[Na+] 10=20;20,21=21
n_C > σ^*_O-C C[C:21](=O)[O:20]C(=O)CCC=O.[C-:10]#N.[Na+]>>C[C-:21]=O.C(CC(=O)[O:20][C:10]#N)C=O.[Na+] 10=20;20,21=21
1856

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[C-:7]#[N:12].[Na+:13]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp\tNone\t2', '19\tsigma\t9\t2; 8\tsigma\t5\t2')
n_C > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.[C-:10]#N.[Na+]>>C[C:20]([C:10]#N)([O-:21])OC(=O)CCC=O.[Na+] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C:23](=O)OC(=O)C)C=O.[C-:10]#N.[Na+]>>[H:20][C:10]#N.CC(=O)O[C-:23]=O.[CH2:22]=[CH:21]C=O.[Na+] 10=20;20,21=21,22;22,23=23
1856

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[C-:7]#[N:12].[Na+:13]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp\tNone\t2', '10\tpi\t11\t2')
n_C > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.[C-:10]#N.[Na+]>>C[C:20]([C:10]#N)([O-:21])OC(=O)CCC=O.[Na+] 10=20;20,21=21
n_C > π^*_C=O CC(=O)OC(=O)CC[CH:20]=[O:21].[C-:10]#N.[Na+]>>CC(=O)OC(=O)CC[CH:20]([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
1856

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[C-:7]#[N:12].[Na+:13]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t9\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.[C-:10]#N.[Na+]>>C[C:20]([C:10]#N)([O-:21])OC(=O)CCC=O.[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O C[C:20](=[O:21])OC(=O)[CH2:10][CH2:11]C=O.[C-]#N.[Na+]>>C[C:20]1([CH2:10]C(=O)O1)[O-:21].[CH2+:11]C=O.[C-]#N.[Na+] 10,11=10,20;20,21=21
1856

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[C-:7]#[N:12].[Na+:13]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('11\tpi\t10\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.[C-:10]#N.[Na+]>>C[C:20]([C:10]#N)([O-:21])OC(=O)CCC=O.[Na+] 10=20;20,21=21
π_O=C > π^*_C=O C[C:20](=[O:21])OC(=O)CC[CH:11]=[O:10].[C-]#N.[Na+]>>C[C:20]1([O:10][CH+:11]CCC(=O)O1)[O-:21].[C-]#N.[Na+] 10,11=10,20;20,21=21
1856

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[C-:7]#[N:12].[Na+:13]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t12\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.[C-:10]#N.[Na+]>>C[C:20]([C:10]#N)([O-:21])OC(=O)CCC=O.[Na+] 10=20;20,21=21
π_C#N > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.[C-:10]#[N:11].[Na+]>>C[C:20]([C-:10]=[N+:11])([O-:21])OC(=O)CCC=O.[Na+] 10,11=10,20;20,21=21
1856

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[C-:7]#[N:12].[Na+:13]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('17\tsigma\t8\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.[C-:10]#N.[Na+]>>C[C:20]([C:10]#N)([O-:21])OC(=O)CCC=O.[Na+] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11](CC=O)C(=O)O[C:20](=[O:21])C.[C-]#N.[Na+]>>[H:10][C:20](C)([O-:21])OC(=O)[CH+:11]CC=O.[C-]#N.[Na+] 10,11=10,20;20,21=21
1856

---

[H:20][C:11](=[O:12])[C:10]([H:18])([H:19])[C:9]([H:16])([H:17])[C:7](=[O:8])[O:3][C@:1]([C:5]#[N:6])([C:4]([H:13])([H:14])[H:15])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tpi\t5\t2; 1\tsigma\t4\t2')
n_O > σ^*_C-O C[C@:20](C#N)([O-:10])[O:21]C(=O)CCC=O>>C[C@@:20](=[O:10])C#N.C(CC(=O)[O-:21])C=O 10=20;20,21=21
n_O > π^*_N#C > σ^*_C-C [CH3:23][C@:22]([C:21]#[N:20])([O-:10])OC(=O)CCC=O>>[CH3-:23].[C:21]=1=[C@:22]([O:10][N:20]1)OC(=O)CCC=O 10=20;20,21=21,22;22,23=23
1861

---

[H:20][C:11](=[O:12])[C:10]([H:18])([H:19])[C:9]([H:16])([H:17])[C:7](=[O:8])[O:3][C@:1]([C:5]#[N:6])([C:4]([H:13])([H:14])[H:15])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_C-O C[C@:20](C#N)([O-:10])[O:21]C(=O)CCC=O>>C[C@@:20](=[O:10])C#N.C(CC(=O)[O-:21])C=O 10=20;20,21=21
n_O > σ^*_C-C C[C@:20]([C:21]#N)([O-:10])OC(=O)CCC=O>>C[C@:20](=[O:10])OC(=O)CCC=O.[C-:21]#N 10=20;20,21=21
1861

---

[H:20][C:11](=[O:12])[C:10]([H:18])([H:19])[C:9]([H:16])([H:17])[C:7](=[O:8])[O:3][C@:1]([C:5]#[N:6])([C:4]([H:13])([H:14])[H:15])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t10\t2; 9\tsigma\t7\t2')
n_O > σ^*_C-O C[C@:20](C#N)([O-:10])[O:21]C(=O)CCC=O>>C[C@@:20](=[O:10])C#N.C(CC(=O)[O-:21])C=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C:23](=O)O[C@@](C)(C#N)[O-:10])C=O>>[H:20][O:10][C@](C)(C#N)O[C-:23]=O.[CH2:22]=[CH:21]C=O 10=20;20,21=21,22;22,23=23
1861

---

[H:20][C:11](=[O:12])[C:10]([H:18])([H:19])[C:9]([H:16])([H:17])[C:7](=[O:8])[O:3][C@:1]([C:5]#[N:6])([C:4]([H:13])([H:14])[H:15])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_C-O C[C@:20](C#N)([O-:10])[O:21]C(=O)CCC=O>>C[C@@:20](=[O:10])C#N.C(CC(=O)[O-:21])C=O 10=20;20,21=21
n_O > σ^*_C-C C[C@](C#N)([O-:10])OC(=O)C[CH2:20][CH:21]=O>>C[C@@]1([O:10][CH2:20]CC(=O)O1)C#N.[CH-:21]=O 10=20;20,21=21
1861

---

[H:10020][C:10011](=[O:10012])[C:10010]([H:10018])([H:10019])[C:10009]([H:10016])([H:10017])[C:10007](=[O:10008])[O:10003][C@:10001]([C:10005]#[N:10006])([C:10004]([H:10013])([H:10014])[H:10015])[O-:10002].[H:20][C:11](=[O:12])[C:10]([H:18])([H:19])[C:9]([H:16])([H:17])[C:7](=[O:8])[O:3][C@:1]([C:5]#[N:6])([C:4]([H:13])([H:14])[H:15])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@](C#N)([O-])OC(=O)CCC=O.C[C@:20](C#N)([O-:10])[O:21]C(=O)CCC=O>>C[C@@:20](=[O:10])C#N.C[C@](C#N)([O-])OC(=O)CCC=O.C(CC(=O)[O-:21])C=O 10=20;20,21=21
σ_C-C > σ^*_C-O C[C@:10]([C:11]#N)([O-])OC(=O)CCC=O.C[C@:20](C#N)([O-])[O:21]C(=O)CCC=O>>C[C@:20](C#N)([C@@:10](C)([O-])OC(=O)CCC=O)[O-].[C+:11]#N.C(CC(=O)[O-:21])C=O 10,11=10,20;20,21=21
1863

---

[H:16][C:8](=[O:9])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6](=[O:7])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '5\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C(CC(=O)[O-:10])C=O>>[H:20][O:10]C(=O)CCC=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH2+:20].C(CC(=O)[O-:10])C=O>>[H-:21].C(CC(=O)[O:10][OH2+:20])C=O 10=20;20,21=21
1864

---

[H:16][C:8](=[O:9])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6](=[O:7])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '16\tsigma\t8\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C(CC(=O)[O-:10])C=O>>[H:20][O:10]C(=O)CCC=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21](=O)[CH2:22][CH2:23]C(=O)[O-:10].[OH3+]>>[H:20][O:10]C(=O)[CH2-:23].[CH2:22]=[C:21]=O.[OH3+] 10=20;20,21=21,22;22,23=23
1864

---

[H:16][C:8](=[O:9])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6](=[O:7])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '16\tsigma\t8\t2; 3\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C(CC(=O)[O-:10])C=O>>[H:20][O:10]C(=O)CCC=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22](CC(=O)[O-:10])[C:21](=O)[H:20].[OH3+]>>[H-:23].[H:20][O:10]C(=O)C[CH:22]=[C:21]=O.[OH3+] 10=20;20,21=21,22;22,23=23
1864

---

[H:16][C:8](=[O:9])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6](=[O:7])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '14\tsigma\t4\t2; 6\tpi\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C(CC(=O)[O-:10])C=O>>[H:20][O:10]C(=O)CCC=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CC=O)[C:22](=[O:23])[O-:10].[OH3+]>>[H:20][O:10][C:22](=[CH:21]CC=O)[O-:23].[OH3+] 10=20;20,21=21,22;22,23=23
1864

---

[H:16][C:8](=[O:9])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6](=[O:7])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('9\tpi\t8\t2; 3\tsigma\t12\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C(CC(=O)[O-:10])C=O>>[H:20][O:10]C(=O)CCC=O.[OH2:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH:12](CC(=O)[O-])[CH:11]=[O:10].[H:20][OH2+:21]>>[H+:13].[H:20][O:10][CH:11]=[CH:12]CC(=O)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
1864

---

[H:16][C:8](=[O:9])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6](=[O:7])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tpi\t6\t2; 4\tsigma\t14\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C(CC(=O)[O-:10])C=O>>[H:20][O:10]C(=O)CCC=O.[OH2:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH:12](CC=O)[C:11](=[O:10])[O-].[H:20][OH2+:21]>>[H+:13].[H:20][O:10][C:11](=[CH:12]CC=O)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
1864

---

[H:16][C:8](=[O:9])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6](=[O:7])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('14\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C(CC(=O)[O-:10])C=O>>[H:20][O:10]C(=O)CCC=O.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](CC=O)C(=O)[O-].[H:20][OH2+:21]>>[H:10][H:20].C(C=O)[CH+:11]C(=O)[O-].[OH2:21] 10,11=10,20;20,21=21
1864

---

[H:20][C:11](=[O:12])[C:10]([H:18])([H:19])[C:9]([H:16])([H:17])[C:7](=[O:8])[O:3][C@@:1]([C:5]#[N:6])([C:4]([H:13])([H:14])[H:15])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tpi\t5\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@:20](C#N)([O-:10])[O:21]C(=O)CCC=O>>C[C@:20](=[O:10])C#N.C(CC(=O)[O-:21])C=O 10=20;20,21=21
n_O > π^*_N#C > σ^*_C-O C[C@@:22]([C:21]#[N:20])([O-:10])[O:23]C(=O)CCC=O>>C[C@@:22]1=[C:21]=[N:20][O:10]1.C(CC(=O)[O-:23])C=O 10=20;20,21=21,22;22,23=23
1867

---

[H:20][C:11](=[O:12])[C:10]([H:18])([H:19])[C:9]([H:16])([H:17])[C:7](=[O:8])[O:3][C@@:1]([C:5]#[N:6])([C:4]([H:13])([H:14])[H:15])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t9\t2; 7\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@:20](C#N)([O-:10])[O:21]C(=O)CCC=O>>C[C@:20](=[O:10])C#N.C(CC(=O)[O-:21])C=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](CC=O)[C:22](=O)[O:23][C@](C)(C#N)[O-:10]>>[H:20][O:10][C@@](C)(C#N)[O-:23].C([CH:21]=[C:22]=O)C=O 10=20;20,21=21,22;22,23=23
1867

---

[H:20][C:11](=[O:12])[C:10]([H:18])([H:19])[C:9]([H:16])([H:17])[C:7](=[O:8])[O:3][C@@:1]([C:5]#[N:6])([C:4]([H:13])([H:14])[H:15])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2')
n_O > σ^*_C-O C[C@@:20](C#N)([O-:10])[O:21]C(=O)CCC=O>>C[C@:20](=[O:10])C#N.C(CC(=O)[O-:21])C=O 10=20;20,21=21
n_O > π^*_O=C C[C@@](C#N)([O-:10])O[C:21](=[O:20])CCC=O>>C[C@@]1(O[C-:21]([O:20][O:10]1)CCC=O)C#N 10=20;20,21=21
1867

---

[H:20][C:11](=[O:12])[C:10]([H:18])([H:19])[C:9]([H:16])([H:17])[C:7](=[O:8])[O:3][C@@:1]([C:5]#[N:6])([C:4]([H:13])([H:14])[H:15])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@:20](C#N)([O-:10])[O:21]C(=O)CCC=O>>C[C@:20](=[O:10])C#N.C(CC(=O)[O-:21])C=O 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](CC=O)C(=O)[O:21][C@:20](C)(C#N)[O-]>>[H:10][C@@:20](C)(C#N)[O-].C(C=O)[CH+:11]C(=O)[O-:21] 10,11=10,20;20,21=21
1867

---

[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@@:1]([C:11]#[N:12])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t7\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](CCC=O)(C#N)[O-:10]>>CC(=O)[O-:21].C(C[C@@:20](=[O:10])C#N)C=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](CC=O)[C@@:22](C#N)([O-:10])[O:23]C(=O)C>>[H:20][O:10][C@:22](=[CH:21]CC=O)C#N.CC(=O)[O-:23] 10=20;20,21=21,22;22,23=23
1870

---

[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@@:1]([C:11]#[N:12])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tpi\t11\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](CCC=O)(C#N)[O-:10]>>CC(=O)[O-:21].C(C[C@@:20](=[O:10])C#N)C=O 10=20;20,21=21
n_O > π^*_N#C CC(=O)O[C@](CCC=O)([C:21]#[N:20])[O-:10]>>CC(=O)O[C@@]1([C-:21]=[N:20][O:10]1)CCC=O 10=20;20,21=21
1870

---

[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@@:1]([C:11]#[N:12])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](CCC=O)(C#N)[O-:10]>>CC(=O)[O-:21].C(C[C@@:20](=[O:10])C#N)C=O 10=20;20,21=21
σ_C-C > σ^*_C-O CC(=O)[O:21][C@:20](C[CH2:10][CH:11]=O)(C#N)[O-]>>CC(=O)[O-:21].[CH+:11]=O.[CH2:10]1C[C@:20]1(C#N)[O-] 10,11=10,20;20,21=21
1870

---

[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@@:1]([C:11]#[N:12])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tpi\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](CCC=O)(C#N)[O-:10]>>CC(=O)[O-:21].C(C[C@@:20](=[O:10])C#N)C=O 10=20;20,21=21
π_C#N > σ^*_C-O CC(=O)[O:21][C@:20](CCC=O)([C:10]#[N:11])[O-]>>CC(=O)[O-:21].C(C[C@:20](=[C:10]=[N+:11])[O-])C=O 10,11=10,20;20,21=21
1870

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tsigma\t3\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:11][C:10](=O)[O-]>>[H:20][C:10](=O)[O-].[CH3+:11].[OH2:21] 10,11=10,20;20,21=21
1873

---

[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:1]([C:11]#[N:12])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t11\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](CCC=O)(C#N)[O-:10]>>CC(=O)[O-:21].C(C[C@:20](=[O:10])C#N)C=O 10=20;20,21=21
n_O > σ^*_C-C CC(=O)O[C@@:20](CCC=O)([C:21]#N)[O-:10]>>CC(=O)O[C@@:20](=[O:10])CCC=O.[C-:21]#N 10=20;20,21=21
1876

---

[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:1]([C:11]#[N:12])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t20\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](CCC=O)(C#N)[O-:10]>>CC(=O)[O-:21].C(C[C@:20](=[O:10])C#N)C=O 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](=O)CC[C@](C#N)([O-:10])OC(=O)C>>[H-:21].CC(=O)O[C@@]1(CC[C:20](=O)[O:10]1)C#N 10=20;20,21=21
1876

---

[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:1]([C:11]#[N:12])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](CCC=O)(C#N)[O-:10]>>CC(=O)[O-:21].C(C[C@:20](=[O:10])C#N)C=O 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][C:11](=O)[O:21][C@@:20](CCC=O)(C#N)[O-]>>[CH3:10][C@:20](CCC=O)(C#N)[O-].[C+:11](=O)[O-:21] 10,11=10,20;20,21=21
1876

---

[H:10020][C:10009](=[O:10010])[C:10008]([H:10018])([H:10019])[C:10007]([H:10016])([H:10017])[C@:10001]([C:10011]#[N:10012])([O-:10002])[O:10003][C:10005](=[O:10006])[C:10004]([H:10013])([H:10014])[H:10015].[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:1]([C:11]#[N:12])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-O CC(=O)O[C@@](CCC=O)(C#N)[O-].CC(=O)[O:21][C@@:20](CCC=O)(C#N)[O-:10]>>CC(=O)[O-:21].CC(=O)O[C@@](CCC=O)(C#N)[O-].C(C[C@:20](=[O:10])C#N)C=O 10=20;20,21=21
n_O > σ^*_O-C CC(=O)O[C@@:21](CCC=O)(C#N)[O-:20].CC(=O)O[C@@](CCC=O)(C#N)[O-:10]>>CC(=O)O[C@-:21](CCC=O)C#N.CC(=O)O[C@@](CCC=O)(C#N)[O:10][O-:20] 10=20;20,21=21
1877

---

[H:18][C:1](=[O:2])[C:8]([H:16])([H:17])[C:6]([H:14])([H:15])[C:4](=[O:5])[C:3]([H:11])([H:12])[H:13].[C-:7]#[N:9].[Na+:10]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp\tNone\t2', '14\tsigma\t6\t2; 4\tpi\t5\t2')
n_C > π^*_C=O CC(=O)CC[CH:20]=[O:21].[C-:10]#N.[Na+]>>CC(=O)CC[CH:20]([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_H-C > π^*_C=O [H:20][CH:21](CC=O)[C:22](=[O:23])C.[C-:10]#N.[Na+]>>[H:20][C:10]#N.C[C:22](=[CH:21]CC=O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
1879

---

[H:18][C:1](=[O:2])[C:8]([H:16])([H:17])[C:6]([H:14])([H:15])[C:4](=[O:5])[C:3]([H:11])([H:12])[H:13].[C-:7]#[N:9].[Na+:10]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('4\tpi\t5\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC(=O)CC[CH:20]=[O:21].[C-:10]#N.[Na+]>>CC(=O)CC[CH:20]([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
π_C=O > π^*_C=O C[C:10](=[O:11])CC[CH:20]=[O:21].[C-]#N.[Na+]>>C[C:10]1(CC[CH:20]1[O-:21])[O+:11].[C-]#N.[Na+] 10,11=10,20;20,21=21
1879

---

[H:18][C:1](=[O:2])[C:8]([H:16])([H:17])[C:6]([H:14])([H:15])[C:4](=[O:5])[C:3]([H:11])([H:12])[H:13].[C-:7]#[N:9].[Na+:10]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('5\tpi\t4\t2; 6\tsigma\t8\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC(=O)CC[CH:20]=[O:21].[C-:10]#N.[Na+]>>CC(=O)CC[CH:20]([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
σ_C-C > π_O=C > π^*_C=O C[C:11](=[O:10])[CH2:12][CH2:13][CH:20]=[O:21].[C-]#N.[Na+]>>C[C:11](=[CH2:12])[O:10][CH:20]([CH2+:13])[O-:21].[C-]#N.[Na+] 10,11=10,20;12,13=11,12;20,21=21
1879

---

[H:18][C:1](=[O:2])[C:8]([H:16])([H:17])[C:6]([H:14])([H:15])[C:4](=[O:5])[C:3]([H:11])([H:12])[H:13].[C-:7]#[N:9].[Na+:10]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t16\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC(=O)CC[CH:20]=[O:21].[C-:10]#N.[Na+]>>CC(=O)CC[CH:20]([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](CC(=O)C)[CH:20]=[O:21].[C-]#N.[Na+]>>[H+:11].CC(=O)C[CH:10]=[CH:20][O-:21].[C-]#N.[Na+] 10,11=10,20;20,21=21
1879

---

[H:18][C:1](=[O:2])[C:8]([H:16])([H:17])[C:6]([H:14])([H:15])[C:4](=[O:5])[C:3]([H:11])([H:12])[H:13].[C-:7]#[N:9].[Na+:10]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t9\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC(=O)CC[CH:20]=[O:21].[C-:10]#N.[Na+]>>CC(=O)CC[CH:20]([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
π_C#N > π^*_C=O CC(=O)CC[CH:20]=[O:21].[C-:10]#[N:11].[Na+]>>CC(=O)CC[CH:20]([C-:10]=[N+:11])[O-:21].[Na+] 10,11=10,20;20,21=21
1879

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@:1]([H:9])([C:3]#[N:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-C CC(=O)CC[C@H:20]([C:21]#N)[O-:10]>>CC(=O)CC[C@@H:20]=[O:10].[C-:21]#N 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C:21](=O)CC[C@H](C#N)[O-:10]>>[CH3:20][O:10][C@H](CC[C-:21]=O)C#N 10=20;20,21=21
1882

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@:1]([H:9])([C:3]#[N:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t11\t2')
n_O > σ^*_C-C CC(=O)CC[C@H:20]([C:21]#N)[O-:10]>>CC(=O)CC[C@@H:20]=[O:10].[C-:21]#N 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=O)CC[C@H](C#N)[O-:10]>>[H-:21].C1CC(=O)[CH2:20][O:10][C@H]1C#N 10=20;20,21=21
1882

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@:1]([H:9])([C:3]#[N:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_O > σ^*_C-C CC(=O)CC[C@H:20]([C:21]#N)[O-:10]>>CC(=O)CC[C@@H:20]=[O:10].[C-:21]#N 10=20;20,21=21
n_O > σ^*_C-C CC(=O)C[CH2:20][C@H:21](C#N)[O-:10]>>CC(=O)C[CH2:20][O:10][C@H-:21]C#N 10=20;20,21=21
1882

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@:1]([H:9])([C:3]#[N:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t1\t2; 8\tsigma\t16\t2')
n_O > σ^*_C-C CC(=O)CC[C@H:20]([C:21]#N)[O-:10]>>CC(=O)CC[C@@H:20]=[O:10].[C-:21]#N 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22](CC(=O)C)[C@:21]([H:20])(C#N)[O-:10]>>[H-:23].[H:20][O:10][C@:21](=[CH:22]CC(=O)C)C#N 10=20;20,21=21,22;22,23=23
1882

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@:1]([H:9])([C:3]#[N:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CC(=O)CC[C@H:20]([C:21]#N)[O-:10]>>CC(=O)CC[C@@H:20]=[O:10].[C-:21]#N 10=20;20,21=21
n_O > σ^*_C-C CC(=[O:10])CC[C@H:20]([C:21]#N)[O-]>>CC1=[O+:10][C@H:20](CC1)[O-].[C-:21]#N 10=20;20,21=21
1882

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@@:1]([H:9])([C:3]#[N:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tpi\t6\t2')
n_O > σ^*_C-C CC(=O)CC[C@@H:20]([C:21]#N)[O-:10]>>CC(=O)CC[C@H:20]=[O:10].[C-:21]#N 10=20;20,21=21
n_O > π^*_C=O C[C:20](=[O:21])CC[C@@H](C#N)[O-:10]>>C[C:20]1(CC[C@H]([O:10]1)C#N)[O-:21] 10=20;20,21=21
1888

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@@:1]([H:9])([C:3]#[N:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tpi\t3\t2')
n_O > σ^*_C-C CC(=O)CC[C@@H:20]([C:21]#N)[O-:10]>>CC(=O)CC[C@H:20]=[O:10].[C-:21]#N 10=20;20,21=21
n_O > π^*_N#C CC(=O)CC[C@@H]([C:21]#[N:20])[O-:10]>>CC(=O)CC[C@H]1[C-:21]=[N:20][O:10]1 10=20;20,21=21
1888

---

[H:10011][C:10004]([H:10012])([H:10013])[C:10005](=[O:10006])[C:10007]([H:10014])([H:10015])[C:10008]([H:10016])([H:10017])[C@@:10001]([H:10009])([C:10003]#[N:10010])[O-:10002].[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@@:1]([H:9])([C:3]#[N:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CC(=O)CC[C@@H](C#N)[O-].CC(=O)CC[C@@H:20]([C:21]#N)[O-:10]>>CC(=O)CC[C@H:20]=[O:10].CC(=O)CC[C@@H](C#N)[O-].[C-:21]#N 10=20;20,21=21
σ_C-O > σ^*_C-C CC(=O)CC[C@@H:10](C#N)[O-:11].CC(=O)CC[C@@H:20]([C:21]#N)[O-]>>CC(=O)CC[C@@H:10](C#N)[C@@H:20](CCC(=O)C)[O-].[C-:21]#N.[O:11] 10,11=10,20;20,21=21
1890

---

[H:23][C:11]([H:24])([H:25])[C:9](=[O:10])[C:8]([H:21])([H:22])[C:6]([H:19])([H:20])[C:1](=[O:2])[O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[C-:7]#[N:12].[Na+:13]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp\tNone\t2', '9\tsigma\t8\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])CCC(=O)C.[C-:10]#N.[Na+]>>CCO[C:20](CCC(=O)C)([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_C-C CCOC(=O)C[CH2:21][C:20](=O)C.[C-:10]#N.[Na+]>>CCOC(=O)C[CH2-:21].C[C:20](=O)[C:10]#N.[Na+] 10=20;20,21=21
1891

---

[H:23][C:11]([H:24])([H:25])[C:9](=[O:10])[C:8]([H:21])([H:22])[C:6]([H:19])([H:20])[C:1](=[O:2])[O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[C-:7]#[N:12].[Na+:13]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp\tNone\t2', '11\tsigma\t23\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])CCC(=O)C.[C-:10]#N.[Na+]>>CCO[C:20](CCC(=O)C)([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_C-H [H:21][CH2:20]C(=O)CCC(=O)OCC.[C-:10]#N.[Na+]>>[H-:21].CCOC(=O)CCC(=O)[CH2:20][C:10]#N.[Na+] 10=20;20,21=21
1891

---

[H:22][C:11]([H:23])([H:24])[C:9](=[O:10])[C:8]([H:20])([H:21])[C:7]([H:18])([H:19])[C@@:1]([C:3]#[N:12])([O-:2])[O:6][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t16\t2')
n_O > σ^*_C-C CCO[C@:20](CCC(=O)C)([C:21]#N)[O-:10]>>CCO[C@:20](=[O:10])CCC(=O)C.[C-:21]#N 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O[C@](CCC(=O)C)(C#N)[O-:10]>>[H-:21].C[CH:20]1[O:10][C@@](O1)(CCC(=O)C)C#N 10=20;20,21=21
1894

---

[H:22][C:11]([H:23])([H:24])[C:9](=[O:10])[C:8]([H:20])([H:21])[C:7]([H:18])([H:19])[C@@:1]([C:3]#[N:12])([O-:2])[O:6][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_C-C CCO[C@:20](CCC(=O)C)([C:21]#N)[O-:10]>>CCO[C@:20](=[O:10])CCC(=O)C.[C-:21]#N 10=20;20,21=21
n_O > σ^*_C-C CCO[C@]([CH2:20][CH2:21]C(=O)C)(C#N)[O-:10]>>CCO[C@]1([CH2:20][O:10]1)C#N.CC(=O)[CH2-:21] 10=20;20,21=21
1894

---

[H:22][C:11]([H:23])([H:24])[C:9](=[O:10])[C:8]([H:20])([H:21])[C:7]([H:18])([H:19])[C@@:1]([C:3]#[N:12])([O-:2])[O:6][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@:20](CCC(=O)C)([C:21]#N)[O-:10]>>CCO[C@:20](=[O:10])CCC(=O)C.[C-:21]#N 10=20;20,21=21
σ_O-C > σ^*_C-C C[CH2:11][O:10][C@:20](CCC(=O)C)([C:21]#N)[O-]>>C[CH2+:11].CC(=O)CC[C@:20](=[O:10])[O-].[C-:21]#N 10,11=10,20;20,21=21
1894

---

[H:22][C:11]([H:23])([H:24])[C:9](=[O:10])[C:8]([H:20])([H:21])[C:7]([H:18])([H:19])[C@@:1]([C:3]#[N:12])([O-:2])[O:6][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@:20](CCC(=O)C)([C:21]#N)[O-:10]>>CCO[C@:20](=[O:10])CCC(=O)C.[C-:21]#N 10=20;20,21=21
σ_C-C > σ^*_C-C CCO[C@:20](C[CH2:11][C:10](=O)C)([C:21]#N)[O-]>>CCO[C@@:20](C[CH2+:11])([C:10](=O)C)[O-].[C-:21]#N 10,11=10,20;20,21=21
1894

---

[H:22][C:11]([H:23])([H:24])[C:9](=[O:10])[C:8]([H:20])([H:21])[C:7]([H:18])([H:19])[C@:1]([C:3]#[N:12])([O-:2])[O:6][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@@:20](CCC(=O)C)([C:21]#N)[O-:10]>>CCO[C@@:20](=[O:10])CCC(=O)C.[C-:21]#N 10=20;20,21=21
σ_C-C > σ^*_C-C CCO[C@@:20](C[CH2:10][C:11](=O)C)([C:21]#N)[O-]>>CCO[C@:20]1([CH2:10]C1)[O-].C[C+:11]=O.[C-:21]#N 10,11=10,20;20,21=21
1900

---

[H:22][C:11]([H:23])([H:24])[C:9](=[O:10])[C:8]([H:20])([H:21])[C:7]([H:18])([H:19])[C@:1]([C:3]#[N:12])([O-:2])[O:6][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('22\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@@:20](CCC(=O)C)([C:21]#N)[O-:10]>>CCO[C@@:20](=[O:10])CCC(=O)C.[C-:21]#N 10=20;20,21=21
σ_H-C > σ^*_C-C [H:10][CH2:11]C(=O)CC[C@:20]([C:21]#N)([O-])OCC>>[H:10][C@:20](CCC(=O)[CH2+:11])([O-])OCC.[C-:21]#N 10,11=10,20;20,21=21
1900

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:5][C:1](=[O:2])[C:6]([H:21])([H:22])[C:8]([H:23])([H:24])[C:9](=[O:10])[N:11]([C:12]([H:25])([H:26])[H:27])[C:13]([H:28])([H:29])[H:30].[C-:7]#[N:14].[Na+:15]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp\tNone\t2', '6\tsigma\t21\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.[C-:10]#N.[Na+]>>CCO[C:20](CCC(=O)N(C)C)([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_C-H [H:21][CH:20](CC(=O)N(C)C)C(=O)OCC.[C-:10]#N.[Na+]>>[H-:21].CCOC(=O)[CH:20](CC(=O)N(C)C)[C:10]#N.[Na+] 10=20;20,21=21
1903

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:5][C:1](=[O:2])[C:6]([H:21])([H:22])[C:8]([H:23])([H:24])[C:9](=[O:10])[N:11]([C:12]([H:25])([H:26])[H:27])[C:13]([H:28])([H:29])[H:30].[C-:7]#[N:14].[Na+:15]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp\tNone\t2', '19\tsigma\t4\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.[C-:10]#N.[Na+]>>CCO[C:20](CCC(=O)N(C)C)([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_H-C [H:20][CH:21](C)OC(=O)CCC(=O)N(C)C.[C-:10]#N.[Na+]>>[H:20][C:10]#N.C[CH-:21]OC(=O)CCC(=O)N(C)C.[Na+] 10=20;20,21=21
1903

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:5][C:1](=[O:2])[C:6]([H:21])([H:22])[C:8]([H:23])([H:24])[C:9](=[O:10])[N:11]([C:12]([H:25])([H:26])[H:27])[C:13]([H:28])([H:29])[H:30].[C-:7]#[N:14].[Na+:15]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t23\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.[C-:10]#N.[Na+]>>CCO[C:20](CCC(=O)N(C)C)([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](C[C:20](=[O:21])OCC)C(=O)N(C)C.[C-]#N.[Na+]>>[H+:11].CCO[C:20]1(C[CH:10]1C(=O)N(C)C)[O-:21].[C-]#N.[Na+] 10,11=10,20;20,21=21
1903

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:5][C:1](=[O:2])[C:6]([H:21])([H:22])[C:8]([H:23])([H:24])[C:9](=[O:10])[N:11]([C:12]([H:25])([H:26])[H:27])[C:13]([H:28])([H:29])[H:30].[C-:7]#[N:14].[Na+:15]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('10\tpi\t9\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.[C-:10]#N.[Na+]>>CCO[C:20](CCC(=O)N(C)C)([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
π_O=C > π^*_C=O CCO[C:20](=[O:21])CC[C:11](=[O:10])N(C)C.[C-]#N.[Na+]>>CCO[C:20]1(CC[C+:11]([O:10]1)N(C)C)[O-:21].[C-]#N.[Na+] 10,11=10,20;20,21=21
1903

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:5][C:1](=[O:2])[C:6]([H:21])([H:22])[C:8]([H:23])([H:24])[C:9](=[O:10])[N:11]([C:12]([H:25])([H:26])[H:27])[C:13]([H:28])([H:29])[H:30].[C-:7]#[N:14].[Na+:15]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t14\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.[C-:10]#N.[Na+]>>CCO[C:20](CCC(=O)N(C)C)([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
π_C#N > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.[C-:10]#[N:11].[Na+]>>CCO[C:20](CCC(=O)N(C)C)([C-:10]=[N+:11])[O-:21].[Na+] 10,11=10,20;20,21=21
1903

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:6][C@@:1]([C:3]#[N:14])([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_C-C CCO[C@:20](CCC(=O)N(C)C)([C:21]#N)[O-:10]>>CCO[C@:20](=[O:10])CCC(=O)N(C)C.[C-:21]#N 10=20;20,21=21
n_O > σ^*_C-C CCO[C@](C[CH2:21][C:20](=O)N(C)C)(C#N)[O-:10]>>CCO[C@](C[CH2-:21])(C#N)[O:10][C:20](=O)N(C)C 10=20;20,21=21
1906

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:6][C@@:1]([C:3]#[N:14])([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tsigma\t12\t2; 11\tsigma\t9\t2')
n_O > σ^*_C-C CCO[C@:20](CCC(=O)N(C)C)([C:21]#N)[O-:10]>>CCO[C@:20](=[O:10])CCC(=O)N(C)C.[C-:21]#N 10=20;20,21=21
n_O > σ^*_H-C > σ^*_N-C [H:20][CH2:21][N:22](C)[C:23](=O)CC[C@@](C#N)([O-:10])OCC>>[H:20][O:10][C@@](CC[C-:23]=O)(C#N)OCC.C[N:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
1906

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:6][C@@:1]([C:3]#[N:14])([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@:20](CCC(=O)N(C)C)([C:21]#N)[O-:10]>>CCO[C@:20](=[O:10])CCC(=O)N(C)C.[C-:21]#N 10=20;20,21=21
σ_C-H > σ^*_C-C [H:11][CH2:10]CO[C@:20](CCC(=O)N(C)C)([C:21]#N)[O-]>>[H+:11].CN(C)C(=O)CC[C@:20]1([CH2:10]CO1)[O-].[C-:21]#N 10,11=10,20;20,21=21
1906

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:6][C@:1]([C:3]#[N:14])([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t15\t2')
n_O > σ^*_C-C CCO[C@@:20](CCC(=O)N(C)C)([C:21]#N)[O-:10]>>CCO[C@@:20](=[O:10])CCC(=O)N(C)C.[C-:21]#N 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CO[C@@](CCC(=O)N(C)C)(C#N)[O-:10]>>[H-:21].CN(C)C(=O)CC[C@@]1([O:10][CH2:20]CO1)C#N 10=20;20,21=21
1912

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:6][C@:1]([C:3]#[N:14])([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@@:20](CCC(=O)N(C)C)([C:21]#N)[O-:10]>>CCO[C@@:20](=[O:10])CCC(=O)N(C)C.[C-:21]#N 10=20;20,21=21
σ_C-C > σ^*_C-C CCO[C@@:20]([CH2:10][CH2:11]C(=O)N(C)C)([C:21]#N)[O-]>>CCO[C@:20](=[CH2:10])[O-].CN(C)C(=O)[CH2+:11].[C-:21]#N 10,11=10,20;20,21=21
1912

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:6][C@:1]([C:3]#[N:14])([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t22\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@@:20](CCC(=O)N(C)C)([C:21]#N)[O-:10]>>CCO[C@@:20](=[O:10])CCC(=O)N(C)C.[C-:21]#N 10=20;20,21=21
σ_C-H > σ^*_C-C [H:11][CH:10](C[C@:20]([C:21]#N)([O-])OCC)C(=O)N(C)C>>[H+:11].CCO[C@@:20]1(C[CH:10]1C(=O)N(C)C)[O-].[C-:21]#N 10,11=10,20;20,21=21
1912

---

[H:14][C:1](=[O:2])[C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][H:13].[C-:7]#[N:3].[Na+:8]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp\tNone\t2', '13\tsigma\t6\t2')
n_C > π^*_C=O [C-:10]#N.C(CO)[CH:20]=[O:21].[Na+]>>C(CO)[CH:20]([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_H-O [H:20][O:21]CCC=O.[C-:10]#N.[Na+]>>[H:20][C:10]#N.C(C[O-:21])C=O.[Na+] 10=20;20,21=21
1915

---

[H:10014][C:10001](=[O:10002])[C:10004]([H:10009])([H:10010])[C:10005]([H:10011])([H:10012])[O:10006][H:10013].[H:14][C:1](=[O:2])[C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][H:13].[C-:7]#[N:3].[Na+:8]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10014\t2', '1\tpi\t2\t2')
n_C > π^*_C=O [C-:10]#N.C(CO)C=O.C(CO)[CH:20]=[O:21].[Na+]>>C(CO)C=O.C(CO)[CH:20]([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][C:10](=O)CCO.[C-]#N.C(CO)[CH:20]=[O:21].[Na+]>>[H+:11].[C-]#N.C(CO)[CH:20]([C:10](=O)CCO)[O-:21].[Na+] 10,11=10,20;20,21=21
1917

---

[H:10009][C:10004]([H:10010])([C:10005]([H:10011])([H:10012])[O:10006][H:10013])[C@:10001]([H:10007])([C:10003]#[N:10008])[O-:10002].[H:9][C:4]([H:10])([C:5]([H:11])([H:12])[O:6][H:13])[C@:1]([H:7])([C:3]#[N:8])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-C C(CO)[C@H](C#N)[O-].C(CO)[C@H:20]([C:21]#N)[O-:10]>>[C-:21]#N.C(CO)[C@@H:20]=[O:10].C(CO)[C@H](C#N)[O-] 10=20;20,21=21
n_O > σ^*_O-C C(CO)[C@H:21](C#N)[O-:20].C(CO)[C@H](C#N)[O-:10]>>C(CO)[C@@H-:21]C#N.C(CO)[C@H](C#N)[O:10][O-:20] 10=20;20,21=21
1919

---

[H:10009][C:10004]([H:10010])([C:10005]([H:10011])([H:10012])[O:10006][H:10013])[C@:10001]([H:10007])([C:10003]#[N:10008])[O-:10002].[H:9][C:4]([H:10])([C:5]([H:11])([H:12])[O:6][H:13])[C@:1]([H:7])([C:3]#[N:8])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10008\tpi\t10003\t2; 10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C C(CO)[C@H](C#N)[O-].C(CO)[C@H:20]([C:21]#N)[O-:10]>>[C-:21]#N.C(CO)[C@@H:20]=[O:10].C(CO)[C@H](C#N)[O-] 10=20;20,21=21
σ_C-O > π_N#C > σ^*_C-C C(CO)[C@H:12]([C:11]#[N:10])[O-:13].C(CO)[C@H:20]([C:21]#N)[O-]>>[C-:21]#N.C(CO)[C@@H:12]=[C:11]=[N:10][C@H:20](CCO)[O-].[O:13] 10,11=10,20;12,13=11,12;20,21=21
1920

---

[H:18][C:1](=[O:2])[C:8]([H:16])([H:17])[C:6]([H:14])([H:15])[C:4](=[O:5])[C:3]([H:11])([H:12])[H:13].[C-:7]#[N:9].[Na+:10]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp\tNone\t2', '14\tsigma\t6\t2; 4\tpi\t5\t2')
n_C > π^*_C=O CC(=O)CC[CH:20]=[O:21].[C-:10]#N.[Na+]>>CC(=O)CC[CH:20]([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_H-C > π^*_C=O [H:20][CH:21](CC=O)[C:22](=[O:23])C.[C-:10]#N.[Na+]>>[H:20][C:10]#N.C[C:22](=[CH:21]CC=O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
1927

---

[H:18][C:1](=[O:2])[C:8]([H:16])([H:17])[C:6]([H:14])([H:15])[C:4](=[O:5])[C:3]([H:11])([H:12])[H:13].[C-:7]#[N:9].[Na+:10]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('5\tpi\t4\t2; 3\tsigma\t11\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC(=O)CC[CH:20]=[O:21].[C-:10]#N.[Na+]>>CC(=O)CC[CH:20]([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π_O=C > π^*_C=O [H:13][CH2:12][C:11](=[O:10])CC[CH:20]=[O:21].[C-]#N.[Na+]>>[H+:13].[CH2:12]=[C:11]1CC[CH:20]([O:10]1)[O-:21].[C-]#N.[Na+] 10,11=10,20;12,13=11,12;20,21=21
1927

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@:1]([H:9])([C:3]#[N:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t9\t2')
n_O > σ^*_C-C CC(=O)CC[C@H:20]([C:21]#N)[O-:10]>>CC(=O)CC[C@@H:20]=[O:10].[C-:21]#N 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20](CCC(=O)C)(C#N)[O-:10]>>[H-:21].CC(=O)CC[C@@:20](=[O:10])C#N 10=20;20,21=21
1930

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@:1]([H:9])([C:3]#[N:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-C CC(=O)CC[C@H:20]([C:21]#N)[O-:10]>>CC(=O)CC[C@@H:20]=[O:10].[C-:21]#N 10=20;20,21=21
n_O > σ^*_C-C CC(=O)CC[C@H:21]([C:20]#N)[O-:10]>>CC(=O)CC[C@@H-:21][O:10][C:20]#N 10=20;20,21=21
1930

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@:1]([H:9])([C:3]#[N:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t1\t2; 3\tpi\t10\t2')
n_O > σ^*_C-C CC(=O)CC[C@H:20]([C:21]#N)[O-:10]>>CC(=O)CC[C@@H:20]=[O:10].[C-:21]#N 10=20;20,21=21
n_O > σ^*_H-C > π^*_C#N [H:20][C@@:21](CCC(=O)C)([C:22]#[N:23])[O-:10]>>[H:20][O:10][C@@:21](=[C:22]=[N-:23])CCC(=O)C 10=20;20,21=21,22;22,23=23
1930

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@:1]([H:9])([C:3]#[N:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t7\t2')
n_O > σ^*_C-C CC(=O)CC[C@H:20]([C:21]#N)[O-:10]>>CC(=O)CC[C@@H:20]=[O:10].[C-:21]#N 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C[C@H](C#N)[O-:10])C(=O)C>>[H:20][O:10][C@H](C[CH-:21]C(=O)C)C#N 10=20;20,21=21
1930

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@:1]([H:9])([C:3]#[N:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tpi\t5\t2; 7\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CC(=O)CC[C@H:20]([C:21]#N)[O-:10]>>CC(=O)CC[C@@H:20]=[O:10].[C-:21]#N 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-C [H:13][CH:12](C[C@H:20]([C:21]#N)[O-])[C:11](=[O:10])C>>[H+:13].C[C:11]1=[CH:12]C[C@@H:20]([O:10]1)[O-].[C-:21]#N 10,11=10,20;12,13=11,12;20,21=21
1930

---

[H:1][O+:5]([H:4])[H:6].[C-:2]#[N:3]
('2\tsp\tNone\t2', '1\tsigma\t5\t2') ('3\tpi\t2\t2', '1\tsigma\t5\t2')
n_C > σ^*_H-O [H:20][OH2+:21].[C-:10]#N>>[H:20][C:10]#N.[OH2:21] 10=20;20,21=21
π_N#C > σ^*_H-O [H:20][OH2+:21].[C-:11]#[N:10]>>[H:20][N:10]=[C:11].[OH2:21] 10,11=10,20;20,21=21
1933

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@@:1]([H:9])([C:3]#[N:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tpi\t5\t2')
n_O > σ^*_C-C CC(=O)CC[C@@H:20]([C:21]#N)[O-:10]>>CC(=O)CC[C@H:20]=[O:10].[C-:21]#N 10=20;20,21=21
n_O > π^*_O=C C[C:21](=[O:20])CC[C@@H](C#N)[O-:10]>>C[C-:21]1CC[C@H]([O:10][O:20]1)C#N 10=20;20,21=21
1936

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@@:1]([H:9])([C:3]#[N:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-C CC(=O)CC[C@@H:20]([C:21]#N)[O-:10]>>CC(=O)CC[C@H:20]=[O:10].[C-:21]#N 10=20;20,21=21
n_O > σ^*_C-C CC(=O)CC[C@@H:21]([C:20]#N)[O-:10]>>CC(=O)CC[C@H-:21][O:10][C:20]#N 10=20;20,21=21
1936

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@@:1]([H:9])([C:3]#[N:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tpi\t5\t2; 4\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CC(=O)CC[C@@H:20]([C:21]#N)[O-:10]>>CC(=O)CC[C@H:20]=[O:10].[C-:21]#N 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-C [H:13][CH2:12][C:11](=[O:10])CC[C@@H:20]([C:21]#N)[O-]>>[H+:13].[CH2:12]=[C:11]1CC[C@H:20]([O:10]1)[O-].[C-:21]#N 10,11=10,20;12,13=11,12;20,21=21
1936

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@@:1]([H:9])([C:3]#[N:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tpi\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CC(=O)CC[C@@H:20]([C:21]#N)[O-:10]>>CC(=O)CC[C@H:20]=[O:10].[C-:21]#N 10=20;20,21=21
π_C=O > σ^*_C-C C[C:10](=[O:11])CC[C@@H:20]([C:21]#N)[O-]>>C[C:10]1(CC[C@H:20]1[O-])[O+:11].[C-:21]#N 10,11=10,20;20,21=21
1936

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@:1]([C:9]#[N:10])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-Cl CC(=O)CC[C@:20](C#N)([O-:10])[Cl:21]>>CC(=O)CC[C@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
n_O > σ^*_Cl-C CC(=O)CC[C@:21](C#N)([O-:10])[Cl:20]>>CC(=O)CC[C@-:21](C#N)[O:10][Cl:20] 10=20;20,21=21
1939

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@:1]([C:9]#[N:10])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tpi\t5\t2; 7\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)CC[C@:20](C#N)([O-:10])[Cl:21]>>CC(=O)CC[C@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-Cl [H:13][CH:12](C[C@:20](C#N)([O-])[Cl:21])[C:11](=[O:10])C>>[H+:13].C[C:11]1=[CH:12]C[C@@:20]([O:10]1)(C#N)[O-].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
1939

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@:1]([C:9]#[N:10])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)CC[C@:20](C#N)([O-:10])[Cl:21]>>CC(=O)CC[C@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH:11](CC(=O)C)[C@:20](C#N)([O-])[Cl:21]>>[H:10][C@:20]([CH+:11]CC(=O)C)(C#N)[O-].[Cl-:21] 10,11=10,20;20,21=21
1939

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@@:1]([C:9]#[N:10])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t14\t2')
n_O > σ^*_C-Cl CC(=O)CC[C@@:20](C#N)([O-:10])[Cl:21]>>CC(=O)CC[C@@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C[C@@](C#N)([O-:10])Cl)C(=O)C>>[H-:21].CC(=O)[CH:20]1C[C@]([O:10]1)(C#N)Cl 10=20;20,21=21
1942

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@@:1]([C:9]#[N:10])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t16\t2')
n_O > σ^*_C-Cl CC(=O)CC[C@@:20](C#N)([O-:10])[Cl:21]>>CC(=O)CC[C@@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CC(=O)C)[C@@](C#N)([O-:10])Cl>>[H-:21].CC(=O)C[CH:20]1[C@]([O:10]1)(C#N)Cl 10=20;20,21=21
1942

---

[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@@:1]([C:9]#[N:10])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)CC[C@@:20](C#N)([O-:10])[Cl:21]>>CC(=O)CC[C@@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH:11](CC(=O)C)[C@@:20](C#N)([O-])[Cl:21]>>[H:10][C@@:20]([CH+:11]CC(=O)C)(C#N)[O-].[Cl-:21] 10,11=10,20;20,21=21
1942

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C@:1]([C:11]#[N:12])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Cl CCOC(=O)CC[C@:20](C#N)([O-:10])[Cl:21]>>CCOC(=O)CC[C@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21]OC(=O)CC[C@](C#N)([O-:10])Cl>>[CH3:20][O:10][C@](CCC(=O)O[CH2-:21])(C#N)Cl 10=20;20,21=21
1945

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C@:1]([C:11]#[N:12])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t1\t2')
n_O > σ^*_C-Cl CCOC(=O)CC[C@:20](C#N)([O-:10])[Cl:21]>>CCOC(=O)CC[C@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)C[CH2:20][C@:21](C#N)([O-:10])Cl>>CCOC(=O)C[CH2:20][O:10][C@@-:21](C#N)Cl 10=20;20,21=21
1945

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C@:1]([C:11]#[N:12])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t9\t2; 10\tsigma\t1\t2')
n_O > σ^*_C-Cl CCOC(=O)CC[C@:20](C#N)([O-:10])[Cl:21]>>CCOC(=O)CC[C@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C@:23](C#N)([O-:10])Cl)C(=O)OCC>>[H:20][O:10][C@@-:23](C#N)Cl.CCOC(=O)[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
1945

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C@:1]([C:11]#[N:12])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tsigma\t10\t2')
n_O > σ^*_C-Cl CCOC(=O)CC[C@:20](C#N)([O-:10])[Cl:21]>>CCOC(=O)CC[C@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CC(=O)OCC)[C@](C#N)([O-:10])Cl>>[H:20][O:10][C@]([CH-:21]CC(=O)OCC)(C#N)Cl 10=20;20,21=21
1945

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C@:1]([C:11]#[N:12])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCOC(=O)CC[C@:20](C#N)([O-:10])[Cl:21]>>CCOC(=O)CC[C@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl [CH3:10][CH2:11]OC(=O)CC[C@:20](C#N)([O-])[Cl:21]>>[CH3:10][C@:20](CCC(=O)O[CH2+:11])(C#N)[O-].[Cl-:21] 10,11=10,20;20,21=21
1945

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C@:1]([C:11]#[N:12])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCOC(=O)CC[C@:20](C#N)([O-:10])[Cl:21]>>CCOC(=O)CC[C@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH:10](CC(=O)OCC)[C@:20](C#N)([O-])[Cl:21]>>[H+:11].CCOC(=O)C[CH:10]=[C@@:20](C#N)[O-].[Cl-:21] 10,11=10,20;20,21=21
1945

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C@:1]([C:11]#[N:12])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCOC(=O)CC[C@:20](C#N)([O-:10])[Cl:21]>>CCOC(=O)CC[C@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH:11](C)OC(=O)CC[C@:20](C#N)([O-])[Cl:21]>>[H:10][C@:20](CCC(=O)O[CH+:11]C)(C#N)[O-].[Cl-:21] 10,11=10,20;20,21=21
1945

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C@@:1]([C:11]#[N:12])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tpi\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCOC(=O)CC[C@@:20](C#N)([O-:10])[Cl:21]>>CCOC(=O)CC[C@@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
π_C=O > σ^*_C-Cl CCO[C:10](=[O:11])CC[C@@:20](C#N)([O-])[Cl:21]>>CCO[C:10]1(CC[C@:20]1(C#N)[O-])[O+:11].[Cl-:21] 10,11=10,20;20,21=21
1948

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C@@:1]([C:11]#[N:12])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCOC(=O)CC[C@@:20](C#N)([O-:10])[Cl:21]>>CCOC(=O)CC[C@@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH:10](CC(=O)OCC)[C@@:20](C#N)([O-])[Cl:21]>>[H+:11].CCOC(=O)C[CH:10]=[C@:20](C#N)[O-].[Cl-:21] 10,11=10,20;20,21=21
1948

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:30][C:16](=[O:17])[C:15]([H:28])([H:29])[C:14]([H:26])([H:27])[C:12](=[O:13])[O:11][C:1](=[O:2])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '8\tpi\t7\t2; 4\tpi\t3\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])OC(=O)CCC=O>>[Li+:11].C[C:20]([C:10]1=CC=CC=C1)([O-:21])OC(=O)CCC=O 10,11=10,20;20,21=21
σ_C-Li > π^*_C=C > π^*_C=C [Li:11][C:10]1=C[CH:20]=[CH:21][CH:22]=[CH:23]1.CC(=O)OC(=O)CCC=O>>[Li+:11].CC(=O)OC(=O)CCC=O.[CH-:23]1[CH:22]=[CH:21][CH:20]2[C:10]1=C2 10,11=10,20;20,21=21,22;22,23=23
1951

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:30][C:16](=[O:17])[C:15]([H:28])([H:29])[C:14]([H:26])([H:27])[C:12](=[O:13])[O:11][C:1](=[O:2])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '18\tsigma\t3\t2; 4\tsigma\t7\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])OC(=O)CCC=O>>[Li+:11].C[C:20]([C:10]1=CC=CC=C1)([O-:21])OC(=O)CCC=O 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=CC=[C:10]1[Li:11].CC(=O)OC(=O)CCC=O>>[H:20][C:10](=CC=[CH-:23])[C:21]#[CH:22].[Li+:11].CC(=O)OC(=O)CCC=O 10,11=10,20;20,21=21,22;22,23=23
1951

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:30][C:16](=[O:17])[C:15]([H:28])([H:29])[C:14]([H:26])([H:27])[C:12](=[O:13])[O:11][C:1](=[O:2])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '12\tsigma\t11\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])OC(=O)CCC=O>>[Li+:11].C[C:20]([C:10]1=CC=CC=C1)([O-:21])OC(=O)CCC=O 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-O [Li:11][C:10]1=CC=CC=C1.CC(=O)[O:21][C:20](=O)CCC=O>>[Li+:11].CC(=O)[O-:21].C1=CC=[C:10](C=C1)[C:20](=O)CCC=O 10,11=10,20;20,21=21
1951

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:30][C:16](=[O:17])[C:15]([H:28])([H:29])[C:14]([H:26])([H:27])[C:12](=[O:13])[O:11][C:1](=[O:2])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('9\tsigma\t8\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])OC(=O)CCC=O>>[Li+:11].C[C:20]([C:10]1=CC=CC=C1)([O-:21])OC(=O)CCC=O 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [Li]C1=[CH:10][CH:11]=CC=C1.C[C:20](=[O:21])OC(=O)CCC=O>>[Li]C(=[CH:10][C:20](C)([O-:21])OC(=O)CCC=O)C=CC=[CH+:11] 10,11=10,20;20,21=21
1951

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:30][C:16](=[O:17])[C:15]([H:28])([H:29])[C:14]([H:26])([H:27])[C:12](=[O:13])[O:11][C:1](=[O:2])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('11\tsp3\tNone\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])OC(=O)CCC=O>>[Li+:11].C[C:20]([C:10]1=CC=CC=C1)([O-:21])OC(=O)CCC=O 10,11=10,20;20,21=21
n_O > π^*_C=O [Li]C1=CC=CC=C1.C[C:20](=[O:21])[O:10]C(=O)CCC=O>>[Li]C1=CC=CC=C1.C[C:20](=[O+:10]C(=O)CCC=O)[O-:21] 10=20;20,21=21
1951

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:10030][C:10016](=[O:10017])[C:10015]([H:10028])([H:10029])[C:10014]([H:10026])([H:10027])[C:10012](=[O:10013])[O:10011][C:10001](=[O:10002])[C:10010]([H:10023])([H:10024])[H:10025].[H:30][C:16](=[O:17])[C:15]([H:28])([H:29])[C:14]([H:26])([H:27])[C:12](=[O:13])[O:11][C:1](=[O:2])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('10001\tpi\t10002\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)OC(=O)CCC=O.C[C:20](=[O:21])OC(=O)CCC=O>>[Li+:11].CC(=O)OC(=O)CCC=O.C[C:20]([C:10]1=CC=CC=C1)([O-:21])OC(=O)CCC=O 10,11=10,20;20,21=21
π_C=O > π^*_C=O [Li]C1=CC=CC=C1.C[C:10](=[O:11])OC(=O)CCC=O.C[C:20](=[O:21])OC(=O)CCC=O>>[Li]C1=CC=CC=C1.C[C:20]([C:10](C)([O+:11])OC(=O)CCC=O)([O-:21])OC(=O)CCC=O 10,11=10,20;20,21=21
1953

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:30][C:16](=[O:17])[C:15]([H:28])([H:29])[C:14]([H:26])([H:27])[C:1](=[O:2])[O:13][C:11](=[O:12])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('18\tsigma\t3\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)O[C:20](=[O:21])CCC=O>>[Li+:11].CC(=O)O[C:20](CCC=O)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][C:11]1=CC=CC=C1[Li].CC(=O)O[C:20](=[O:21])CCC=O>>[H:10][C:20](CCC=O)([O-:21])OC(=O)C.[Li]C1=CC=CC=[C+:11]1 10,11=10,20;20,21=21
1954

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:30][C:16](=[O:17])[C:15]([H:28])([H:29])[C:14]([H:26])([H:27])[C:12](=[O:13])[O:11][C:1](=[O:2])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '13\tpi\t12\t2; 14\tsigma\t15\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])OC(=O)CCC=O>>[Li+:11].C[C:20]([C:10]1=CC=CC=C1)([O-:21])OC(=O)CCC=O 10,11=10,20;20,21=21
σ_C-Li > π^*_O=C > σ^*_C-C [Li:11][C:10]1=CC=CC=C1.CC(=O)O[C:21](=[O:20])[CH2:22][CH2:23]C=O>>[Li+:11].CC(=O)O[C:21](=[CH2:22])[O:20][C:10]1=CC=CC=C1.[CH2-:23]C=O 10,11=10,20;20,21=21,22;22,23=23
1956

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:30][C:16](=[O:17])[C:15]([H:28])([H:29])[C:14]([H:26])([H:27])[C:12](=[O:13])[O:11][C:1](=[O:2])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('6\tsigma\t5\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])OC(=O)CCC=O>>[Li+:11].C[C:20]([C:10]1=CC=CC=C1)([O-:21])OC(=O)CCC=O 10,11=10,20;20,21=21
σ_Li-C > π^*_C=O [Li:10][C:11]1=CC=CC=C1.C[C:20](=[O:21])OC(=O)CCC=O>>[Li:10][C:20](C)([O-:21])OC(=O)CCC=O.C1=CC=[C+:11]C=C1 10,11=10,20;20,21=21
1956

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:30][C:16](=[O:17])[C:15]([H:28])([H:29])[C:14]([H:26])([H:27])[C:12](=[O:13])[O:11][C:1](=[O:2])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('7\tsigma\t4\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])OC(=O)CCC=O>>[Li+:11].C[C:20]([C:10]1=CC=CC=C1)([O-:21])OC(=O)CCC=O 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [Li]C1=CC=[CH:10][CH:11]=C1.C[C:20](=[O:21])OC(=O)CCC=O>>[Li]C(=CC=[CH:10][C:20](C)([O-:21])OC(=O)CCC=O)C=[CH+:11] 10,11=10,20;20,21=21
1956

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:30][C:16](=[O:17])[C:15]([H:28])([H:29])[C:14]([H:26])([H:27])[C:12](=[O:13])[O:11][C:1](=[O:2])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('13\tpi\t12\t2; 11\tsp3\tNone\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])OC(=O)CCC=O>>[Li+:11].C[C:20]([C:10]1=CC=CC=C1)([O-:21])OC(=O)CCC=O 10,11=10,20;20,21=21
n_O > π_O=C > π^*_C=O [Li]C1=CC=CC=C1.C[C:20](=[O:21])[O:12][C:11](=[O:10])CCC=O>>[Li]C1=CC=CC=C1.C[C:20]1([O:10][C:11](=[O+:12]1)CCC=O)[O-:21] 10,11=10,20;12=11;20,21=21
1956

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:30][C:16](=[O:17])[C:15]([H:28])([H:29])[C:14]([H:26])([H:27])[C:12](=[O:13])[O:11][C:1](=[O:2])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('16\tpi\t17\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])OC(=O)CCC=O>>[Li+:11].C[C:20]([C:10]1=CC=CC=C1)([O-:21])OC(=O)CCC=O 10,11=10,20;20,21=21
π_C=O > π^*_C=O [Li]C1=CC=CC=C1.C[C:20](=[O:21])OC(=O)CC[CH:10]=[O:11]>>[Li]C1=CC=CC=C1.C[C:20]1([CH:10](CCC(=O)O1)[O+:11])[O-:21] 10,11=10,20;20,21=21
1956

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:30][C:16](=[O:17])[C:15]([H:28])([H:29])[C:14]([H:26])([H:27])[C:1](=[O:2])[O:13][C:11](=[O:12])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('3\tpi\t4\t2; 7\tsigma\t20\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)O[C:20](=[O:21])CCC=O>>[Li+:11].CC(=O)O[C:20](CCC=O)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-H > π_C=C > π^*_C=O [H:13][C:12]1=CC=C([CH:10]=[CH:11]1)[Li].CC(=O)O[C:20](=[O:21])CCC=O>>[H+:13].[Li]C1=CC=[C:12]=[CH:11][CH:10]1[C:20](CCC=O)([O-:21])OC(=O)C 10,11=10,20;12,13=11,12;20,21=21
1959

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:30][C:16](=[O:17])[C:15]([H:28])([H:29])[C:14]([H:26])([H:27])[C:1](=[O:2])[O:13][C:11](=[O:12])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('8\tsigma\t9\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)O[C:20](=[O:21])CCC=O>>[Li+:11].CC(=O)O[C:20](CCC=O)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [Li]C1=[CH:11][CH:10]=CC=C1.CC(=O)O[C:20](=[O:21])CCC=O>>[Li]C(=[CH+:11])C=CC=[CH:10][C:20](CCC=O)([O-:21])OC(=O)C 10,11=10,20;20,21=21
1959

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:30][C:16](=[O:17])[C:15]([H:28])([H:29])[C:14]([H:26])([H:27])[C:1](=[O:2])[O:13][C:11](=[O:12])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('26\tsigma\t14\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)O[C:20](=[O:21])CCC=O>>[Li+:11].CC(=O)O[C:20](CCC=O)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11](CC=O)[C:20](=[O:21])OC(=O)C.[Li]C1=CC=CC=C1>>[H:10][C:20]([CH+:11]CC=O)([O-:21])OC(=O)C.[Li]C1=CC=CC=C1 10,11=10,20;20,21=21
1959

---

[H:23][c:8]1[c:9]([c:11]([c:5]([c:6]([c:7]1[H:22])[H:21])[C@@:1]([C:4]([H:18])([H:19])[H:20])([O:2][Li:10])[O:3][C:12](=[O:13])[C:14]([H:26])([H:27])[C:15]([H:28])([H:29])[C:16](=[O:17])[H:30])[H:25])[H:24]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '22\tsigma\t7\t2; 6\tsigma\t5\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](C)(c1ccccc1)[O:21]C(=O)CCC=O>>[Li+:11].C[C@:20](=[O:10])c1ccccc1.C(CC(=O)[O-:21])C=O 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)[C@@](C)([O:10][Li:11])OC(=O)CCC=O>>[H:20][O:10][C@](C)([c-:23]1[cH]cc[c:21][cH:22]1)OC(=O)CCC=O.[Li+:11] 10,11=10,20;20,21=21,22;22,23=23
1961

---

[H:23][c:8]1[c:9]([c:11]([c:5]([c:6]([c:7]1[H:22])[H:21])[C@@:1]([C:4]([H:18])([H:19])[H:20])([O:2][Li:10])[O:3][C:12](=[O:13])[C:14]([H:26])([H:27])[C:15]([H:28])([H:29])[C:16](=[O:17])[H:30])[H:25])[H:24]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '15\tsigma\t28\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](C)(c1ccccc1)[O:21]C(=O)CCC=O>>[Li+:11].C[C@:20](=[O:10])c1ccccc1.C(CC(=O)[O-:21])C=O 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-H [H:21][CH:20](CC(=O)O[C@@](C)(c1ccccc1)[O:10][Li:11])C=O>>[H-:21].[Li+:11].C[C@@]1([O:10][CH:20](CC(=O)O1)C=O)c2ccccc2 10,11=10,20;20,21=21
1961

---

[H:23][c:8]1[c:9]([c:11]([c:5]([c:6]([c:7]1[H:22])[H:21])[C@@:1]([C:4]([H:18])([H:19])[H:20])([O:2][Li:10])[O:3][C:12](=[O:13])[C:14]([H:26])([H:27])[C:15]([H:28])([H:29])[C:16](=[O:17])[H:30])[H:25])[H:24]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '18\tsigma\t4\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](C)(c1ccccc1)[O:21]C(=O)CCC=O>>[Li+:11].C[C@:20](=[O:10])c1ccccc1.C(CC(=O)[O-:21])C=O 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C [H:20][CH2:21][C@](c1ccccc1)([O:10][Li:11])OC(=O)CCC=O>>[H:20][O:10][C@]([CH2-:21])(c1ccccc1)OC(=O)CCC=O.[Li+:11] 10,11=10,20;20,21=21
1961

---

[H:23][c:8]1[c:9]([c:11]([c:5]([c:6]([c:7]1[H:22])[H:21])[C@@:1]([C:4]([H:18])([H:19])[H:20])([O:2][Li:10])[O:3][C:12](=[O:13])[C:14]([H:26])([H:27])[C:15]([H:28])([H:29])[C:16](=[O:17])[H:30])[H:25])[H:24]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '23\tsigma\t8\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](C)(c1ccccc1)[O:21]C(=O)CCC=O>>[Li+:11].C[C@:20](=[O:10])c1ccccc1.C(CC(=O)[O-:21])C=O 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C [H:20][c:21]1ccc(cc1)[C@@](C)([O:10][Li:11])OC(=O)CCC=O>>[H:20][O:10][C@](C)(c1cc[c-:21]cc1)OC(=O)CCC=O.[Li+:11] 10,11=10,20;20,21=21
1961

---

[H:23][c:8]1[c:9]([c:11]([c:5]([c:6]([c:7]1[H:22])[H:21])[C@@:1]([C:4]([H:18])([H:19])[H:20])([O:2][Li:10])[O:3][C:12](=[O:13])[C:14]([H:26])([H:27])[C:15]([H:28])([H:29])[C:16](=[O:17])[H:30])[H:25])[H:24]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('16\tsigma\t30\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](C)(c1ccccc1)[O:21]C(=O)CCC=O>>[Li+:11].C[C@:20](=[O:10])c1ccccc1.C(CC(=O)[O-:21])C=O 10,11=10,20;20,21=21
σ_C-H > σ^*_C-O [H:11][C:10](=O)CCC(=O)[O:21][C@@:20](C)(c1ccccc1)O[Li]>>[H+:11].[Li]O[C@@:20](C)(c1ccccc1)[C:10](=O)CCC(=O)[O-:21] 10,11=10,20;20,21=21
1961

---

[H:10023][c:10008]1[c:10009]([c:10011]([c:10005]([c:10006]([c:10007]1[H:10022])[H:10021])[C@@:10001]([C:10004]([H:10018])([H:10019])[H:10020])([O:10002][Li:10010])[O:10003][C:10012](=[O:10013])[C:10014]([H:10026])([H:10027])[C:10015]([H:10028])([H:10029])[C:10016](=[O:10017])[H:10030])[H:10025])[H:10024].[H:23][c:8]1[c:9]([c:11]([c:5]([c:6]([c:7]1[H:22])[H:21])[C@@:1]([C:4]([H:18])([H:19])[H:20])([O:2][Li:10])[O:3][C:12](=[O:13])[C:14]([H:26])([H:27])[C:15]([H:28])([H:29])[C:16](=[O:17])[H:30])[H:25])[H:24]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li]O[C@](C)(c1ccccc1)OC(=O)CCC=O.[Li:11][O:10][C@:20](C)(c1ccccc1)[O:21]C(=O)CCC=O>>[Li+:11].[Li]O[C@](C)(c1ccccc1)OC(=O)CCC=O.C[C@:20](=[O:10])c1ccccc1.C(CC(=O)[O-:21])C=O 10,11=10,20;20,21=21
σ_C-O > σ^*_C-O [Li]O[C@:10](C)(c1ccccc1)[O:11]C(=O)CCC=O.[Li]O[C@:20](C)(c1ccccc1)[O:21]C(=O)CCC=O>>[Li]O[C@:10](C)(c1ccccc1)[C@:20](C)(c2ccccc2)O[Li].C(CC(=O)[O-:21])C=O.C(CC(=O)[O+:11])C=O 10,11=10,20;20,21=21
1963

---

[H:27][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:26])[H:25])[C:1](=[O:2])[C:10]([H:22])([H:23])[H:24])[H:29])[H:28].[H:19][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:18])[H:17])[Li:6])[H:21])[H:20]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '7\tsigma\t4\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])c1ccccc1>>[Li+:11].C[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-C [Li:11][C:10]1=CC=[CH:20][CH:21]=C1.CC(=O)c1ccccc1>>[Li+:11].CC(=O)c1ccccc1.[CH-:21]=C[C:10]1=CC=[CH:20]1 10,11=10,20;20,21=21
1964

---

[H:27][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:26])[H:25])[C:1](=[O:2])[C:10]([H:22])([H:23])[H:24])[H:29])[H:28].[H:19][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:18])[H:17])[Li:6])[H:21])[H:20]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('11\tpi\t16\t2; 15\tpi\t14\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])c1ccccc1>>[Li+:11].C[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
π_C-C > π_C-C > π^*_C=O [Li]C1=CC=CC=C1.C[C:20](=[O:21])[c:10]1[cH:11][cH:12][cH:13]cc1>>[Li]C1=CC=CC=C1.[cH:12]=[cH:11].[cH+:13]=cc=[c:10]=[C:20](C)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
1964

---

[H:27][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:26])[H:25])[C:1](=[O:2])[C:10]([H:22])([H:23])[H:24])[H:29])[H:28].[H:10019][C:10007]1=[C:10008]([C:10009](=[C:10005]([C:10003](=[C:10004]1[H:10018])[H:10017])[Li:10006])[H:10021])[H:10020].[H:19][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:18])[H:17])[Li:6])[H:21])[H:20]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10017\tsigma\t10003\t2; 10005\tpi\t10009\t2')
σ_C-Li > π^*_C=O [Li]C1=CC=CC=C1.[Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])c1ccccc1>>[Li+:11].[Li]C1=CC=CC=C1.C[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=C[CH:23]=[C:22]1[Li].[Li:11][C:10]1=CC=CC=C1.CC(=O)c1ccccc1>>[H:20][C:10]1=CC=CC=C1.[Li+:11].[Li][C:22]1=[C:21]=CC=C[CH-:23]1.CC(=O)c1ccccc1 10,11=10,20;20,21=21,22;22,23=23
1965

---

[H:27][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:26])[H:25])[C:1](=[O:2])[C:10]([H:22])([H:23])[H:24])[H:29])[H:28].[H:10019][C:10007]1=[C:10008]([C:10009](=[C:10005]([C:10003](=[C:10004]1[H:10018])[H:10017])[Li:10006])[H:10021])[H:10020].[H:19][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:18])[H:17])[Li:6])[H:21])[H:20]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10006\tsigma\t10005\t2')
σ_C-Li > π^*_C=O [Li]C1=CC=CC=C1.[Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])c1ccccc1>>[Li+:11].[Li]C1=CC=CC=C1.C[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_Li-C [Li:20][C:21]1=CC=CC=C1.[Li:11][C:10]1=CC=CC=C1.CC(=O)c1ccccc1>>[Li+:11].[Li:20][C:10]1=CC=CC=C1.CC(=O)c1ccccc1.C1=CC=[C-:21]C=C1 10,11=10,20;20,21=21
1965

---

[H:10027][c:10014]1[c:10015]([c:10016]([c:10011]([c:10012]([c:10013]1[H:10026])[H:10025])[C:10001](=[O:10002])[C:10010]([H:10022])([H:10023])[H:10024])[H:10029])[H:10028].[H:27][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:26])[H:25])[C:1](=[O:2])[C:10]([H:22])([H:23])[H:24])[H:29])[H:28].[H:19][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:18])[H:17])[Li:6])[H:21])[H:20]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('10001\tsigma\t10011\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)c1ccccc1.C[C:20](=[O:21])c1ccccc1>>[Li+:11].CC(=O)c1ccccc1.C[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [Li]C1=CC=CC=C1.C[C:10](=O)[c:11]1ccccc1.C[C:20](=[O:21])c1ccccc1>>[Li]C1=CC=CC=C1.C[C:10](=O)[C:20](C)(c1ccccc1)[O-:21].c1cc[c+:11]cc1 10,11=10,20;20,21=21
1966

---

[H:26][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:25])[H:24])[C:4]([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:29])[H:30])[H:31])[H:32])[H:33])([C:6]([H:21])([H:22])[H:23])[O:3][Li:2])[H:28])[H:27].[H:1][O+:5]([H:19])[H:20]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('12\tpi\t7\t2; 4\tsigma\t3\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(C)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(C)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C-O > π_C-C > σ^*_H-O [H:20][OH2+:21].[Li][O:13][C:12](C)([c:11]1[cH:10]cccc1)c2ccccc2>>[H:20][cH:10]=cc=cc=[c:11]=[C:12](C)c1ccccc1.[Li][O+:13].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
1967

---

[H:16][C:8](=[O:9])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6](=[O:7])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '14\tsigma\t4\t2; 3\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C(CC(=O)[O-:10])C=O>>[H:20][O:10]C(=O)CCC=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH:23]=O)C(=O)[O-:10].[OH3+]>>[H:20][O:10]C(=O)[CH:21]=[CH2:22].[CH-:23]=O.[OH3+] 10=20;20,21=21,22;22,23=23
1970

---

[H:16][C:8](=[O:9])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6](=[O:7])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t12\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C(CC(=O)[O-:10])C=O>>[H:20][O:10]C(=O)CCC=O.[OH2:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH:10](CC(=O)[O-])C=O.[H:20][OH2+:21]>>[H+:11].[H:20][CH:10](CC(=O)[O-])C=O.[OH2:21] 10,11=10,20;20,21=21
1970

---

[H:23][c:8]1[c:9]([c:11]([c:5]([c:6]([c:7]1[H:22])[H:21])[C@:1]([C:4]([H:18])([H:19])[H:20])([O:2][Li:10])[O:3][C:12](=[O:13])[C:14]([H:26])([H:27])[C:15]([H:28])([H:29])[C:16](=[O:17])[H:30])[H:25])[H:24]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '4\tsigma\t1\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](C)(c1ccccc1)[O:21]C(=O)CCC=O>>[Li+:11].C[C@@:20](=[O:10])c1ccccc1.C(CC(=O)[O-:21])C=O 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-C [Li:11][O:10][C@@:21]([CH3:20])(c1ccccc1)OC(=O)CCC=O>>[Li+:11].[CH3:20][O:10][C@@-:21](c1ccccc1)OC(=O)CCC=O 10,11=10,20;20,21=21
1973

---

[H:23][c:8]1[c:9]([c:11]([c:5]([c:6]([c:7]1[H:22])[H:21])[C@:1]([C:4]([H:18])([H:19])[H:20])([O:2][Li:10])[O:3][C:12](=[O:13])[C:14]([H:26])([H:27])[C:15]([H:28])([H:29])[C:16](=[O:17])[H:30])[H:25])[H:24]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '25\tsigma\t11\t2; 5\tsigma\t6\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](C)(c1ccccc1)[O:21]C(=O)CCC=O>>[Li+:11].C[C@@:20](=[O:10])c1ccccc1.C(CC(=O)[O-:21])C=O 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1[C@](C)([O:10][Li:11])OC(=O)CCC=O>>[H:20][O:10][C@@](C)([c:22]1[cH-:23]ccc[c:21]1)OC(=O)CCC=O.[Li+:11] 10,11=10,20;20,21=21,22;22,23=23
1973

---

[H:23][c:8]1[c:9]([c:11]([c:5]([c:6]([c:7]1[H:22])[H:21])[C@:1]([C:4]([H:18])([H:19])[H:20])([O:2][Li:10])[O:3][C:12](=[O:13])[C:14]([H:26])([H:27])[C:15]([H:28])([H:29])[C:16](=[O:17])[H:30])[H:25])[H:24]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '6\tpi\t7\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](C)(c1ccccc1)[O:21]C(=O)CCC=O>>[Li+:11].C[C@@:20](=[O:10])c1ccccc1.C(CC(=O)[O-:21])C=O 10,11=10,20;20,21=21
σ_O-Li > π^*_C-C [Li:11][O:10][C@@](C)(c1ccc[cH:21][cH:20]1)OC(=O)CCC=O>>[Li+:11].[cH-:21]=cc=cc1[cH:20][O:10][C@]1(C)OC(=O)CCC=O 10,11=10,20;20,21=21
1973

---

[H:23][c:8]1[c:9]([c:11]([c:5]([c:6]([c:7]1[H:22])[H:21])[C@:1]([C:4]([H:18])([H:19])[H:20])([O:2][Li:10])[O:3][C:12](=[O:13])[C:14]([H:26])([H:27])[C:15]([H:28])([H:29])[C:16](=[O:17])[H:30])[H:25])[H:24]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '26\tsigma\t14\t2; 15\tsigma\t16\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](C)(c1ccccc1)[O:21]C(=O)CCC=O>>[Li+:11].C[C@@:20](=[O:10])c1ccccc1.C(CC(=O)[O-:21])C=O 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH:23]=O)C(=O)O[C@](C)(c1ccccc1)[O:10][Li:11]>>[H:20][O:10][C@@](C)(c1ccccc1)OC(=O)[CH:21]=[CH2:22].[Li+:11].[CH-:23]=O 10,11=10,20;20,21=21,22;22,23=23
1973

---

[H:23][c:8]1[c:9]([c:11]([c:5]([c:6]([c:7]1[H:22])[H:21])[C@:1]([C:4]([H:18])([H:19])[H:20])([O:2][Li:10])[O:3][C:12](=[O:13])[C:14]([H:26])([H:27])[C:15]([H:28])([H:29])[C:16](=[O:17])[H:30])[H:25])[H:24]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '16\tsigma\t15\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](C)(c1ccccc1)[O:21]C(=O)CCC=O>>[Li+:11].C[C@@:20](=[O:10])c1ccccc1.C(CC(=O)[O-:21])C=O 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-C [Li:11][O:10][C@@](C)(c1ccccc1)OC(=O)C[CH2:21][CH:20]=O>>[Li+:11].C[C@@](c1ccccc1)([O:10][CH:20]=O)OC(=O)C[CH2-:21] 10,11=10,20;20,21=21
1973

---

[H:23][c:8]1[c:9]([c:11]([c:5]([c:6]([c:7]1[H:22])[H:21])[C@:1]([C:4]([H:18])([H:19])[H:20])([O:2][Li:10])[O:3][C:12](=[O:13])[C:14]([H:26])([H:27])[C:15]([H:28])([H:29])[C:16](=[O:17])[H:30])[H:25])[H:24]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('30\tsigma\t16\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](C)(c1ccccc1)[O:21]C(=O)CCC=O>>[Li+:11].C[C@@:20](=[O:10])c1ccccc1.C(CC(=O)[O-:21])C=O 10,11=10,20;20,21=21
σ_H-C > σ^*_C-O [H:10][C:11](=O)CCC(=O)[O:21][C@:20](C)(c1ccccc1)O[Li]>>[H:10][C@@:20](C)(c1ccccc1)O[Li].C(CC(=O)[O-:21])[C+:11]=O 10,11=10,20;20,21=21
1973

---

[H:10023][c:10008]1[c:10009]([c:10011]([c:10005]([c:10006]([c:10007]1[H:10022])[H:10021])[C@:10001]([C:10004]([H:10018])([H:10019])[H:10020])([O:10002][Li:10010])[O:10003][C:10012](=[O:10013])[C:10014]([H:10026])([H:10027])[C:10015]([H:10028])([H:10029])[C:10016](=[O:10017])[H:10030])[H:10025])[H:10024].[H:23][c:8]1[c:9]([c:11]([c:5]([c:6]([c:7]1[H:22])[H:21])[C@:1]([C:4]([H:18])([H:19])[H:20])([O:2][Li:10])[O:3][C:12](=[O:13])[C:14]([H:26])([H:27])[C:15]([H:28])([H:29])[C:16](=[O:17])[H:30])[H:25])[H:24]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li]O[C@@](C)(c1ccccc1)OC(=O)CCC=O.[Li:11][O:10][C@@:20](C)(c1ccccc1)[O:21]C(=O)CCC=O>>[Li+:11].[Li]O[C@@](C)(c1ccccc1)OC(=O)CCC=O.C[C@@:20](=[O:10])c1ccccc1.C(CC(=O)[O-:21])C=O 10,11=10,20;20,21=21
σ_C-C > σ^*_C-O [Li]O[C@@:10](C)([c:11]1ccccc1)OC(=O)CCC=O.[Li]O[C@@:20](C)(c1ccccc1)[O:21]C(=O)CCC=O>>[Li]O[C@:20](C)(c1ccccc1)[C@@:10](C)(O[Li])OC(=O)CCC=O.c1cc[c+:11]cc1.C(CC(=O)[O-:21])C=O 10,11=10,20;20,21=21
1975

---

[H:25][c:12]1[c:13]([c:14]([c:8]([c:9]([c:11]1[H:24])[H:23])[C@@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[H:22])([O:2][Li:10])[O:3][C:15](=[O:16])[C:17]([H:28])([H:29])[H:30])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '4\tsigma\t1\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](CCC=O)(c1ccccc1)[O:21]C(=O)C>>[Li+:11].CC(=O)[O-:21].c1ccc(cc1)[C@@:20](=[O:10])CCC=O 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-C [Li:11][O:10][C@:21]([CH2:20]CC=O)(c1ccccc1)OC(=O)C>>[Li+:11].CC(=O)O[C@@-:21](c1ccccc1)[O:10][CH2:20]CC=O 10,11=10,20;20,21=21
1976

---

[H:25][c:12]1[c:13]([c:14]([c:8]([c:9]([c:11]1[H:24])[H:23])[C@@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[H:22])([O:2][Li:10])[O:3][C:15](=[O:16])[C:17]([H:28])([H:29])[H:30])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '8\tsigma\t9\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](CCC=O)(c1ccccc1)[O:21]C(=O)C>>[Li+:11].CC(=O)[O-:21].c1ccc(cc1)[C@@:20](=[O:10])CCC=O 10,11=10,20;20,21=21
σ_O-Li > σ^*_C:C [Li:11][O:10][C@](CCC=O)([c:20]1cccc[cH:21]1)OC(=O)C>>[Li+:11].CC(=O)O[C@]1([c:20]2([cH-:21]cccc2)[O:10]1)CCC=O 10,11=10,20;20,21=21
1976

---

[H:25][c:12]1[c:13]([c:14]([c:8]([c:9]([c:11]1[H:24])[H:23])[C@@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[H:22])([O:2][Li:10])[O:3][C:15](=[O:16])[C:17]([H:28])([H:29])[H:30])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '20\tsigma\t5\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](CCC=O)(c1ccccc1)[O:21]C(=O)C>>[Li+:11].CC(=O)[O-:21].c1ccc(cc1)[C@@:20](=[O:10])CCC=O 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C [H:20][CH:21](C[C@](c1ccccc1)([O:10][Li:11])OC(=O)C)C=O>>[H:20][O:10][C@](C[CH-:21]C=O)(c1ccccc1)OC(=O)C.[Li+:11] 10,11=10,20;20,21=21
1976

---

[H:25][c:12]1[c:13]([c:14]([c:8]([c:9]([c:11]1[H:24])[H:23])[C@@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[H:22])([O:2][Li:10])[O:3][C:15](=[O:16])[C:17]([H:28])([H:29])[H:30])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '24\tsigma\t11\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](CCC=O)(c1ccccc1)[O:21]C(=O)C>>[Li+:11].CC(=O)[O-:21].c1ccc(cc1)[C@@:20](=[O:10])CCC=O 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C [H:20][c:21]1cccc(c1)[C@@](CCC=O)([O:10][Li:11])OC(=O)C>>[H:20][O:10][C@](CCC=O)(c1ccc[c-:21]c1)OC(=O)C.[Li+:11] 10,11=10,20;20,21=21
1976

---

[H:25][c:12]1[c:13]([c:14]([c:8]([c:9]([c:11]1[H:24])[H:23])[C@@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[H:22])([O:2][Li:10])[O:3][C:15](=[O:16])[C:17]([H:28])([H:29])[H:30])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('11\tpi\t9\t2; 8\tpi\t14\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](CCC=O)(c1ccccc1)[O:21]C(=O)C>>[Li+:11].CC(=O)[O-:21].c1ccc(cc1)[C@@:20](=[O:10])CCC=O 10,11=10,20;20,21=21
π_C-C > π_C-C > σ^*_C-O [Li]O[C@:20](CCC=O)([c:12]1[cH:13]cc[cH:10][cH:11]1)[O:21]C(=O)C>>[Li]O[C@:20]([cH:10]=cc=[cH+:13])([c:12]=[cH:11])CCC=O.CC(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
1976

---

[H:25][c:12]1[c:13]([c:14]([c:8]([c:9]([c:11]1[H:24])[H:23])[C@@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[H:22])([O:2][Li:10])[O:3][C:15](=[O:16])[C:17]([H:28])([H:29])[H:30])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('13\tsigma\t14\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](CCC=O)(c1ccccc1)[O:21]C(=O)C>>[Li+:11].CC(=O)[O-:21].c1ccc(cc1)[C@@:20](=[O:10])CCC=O 10,11=10,20;20,21=21
σ_C:C > σ^*_C-O [Li]O[C@:20](CCC=O)(c1[cH:11][cH:10]ccc1)[O:21]C(=O)C>>[Li]O[C@@:20]1([cH:10]2cccc1[cH+:11]2)CCC=O.CC(=O)[O-:21] 10,11=10,20;20,21=21
1976

---

[H:25][c:12]1[c:13]([c:14]([c:8]([c:9]([c:11]1[H:24])[H:23])[C@@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[H:22])([O:2][Li:10])[O:3][C:15](=[O:16])[C:17]([H:28])([H:29])[H:30])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('25\tsigma\t12\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](CCC=O)(c1ccccc1)[O:21]C(=O)C>>[Li+:11].CC(=O)[O-:21].c1ccc(cc1)[C@@:20](=[O:10])CCC=O 10,11=10,20;20,21=21
σ_H-C > σ^*_C-O [H:10][c:11]1ccc(cc1)[C@@:20](CCC=O)(O[Li])[O:21]C(=O)C>>[H:10][C@:20](CCC=O)(c1cc[c+:11]cc1)O[Li].CC(=O)[O-:21] 10,11=10,20;20,21=21
1976

---

[H:25][c:10]1[c:15]([c:14]([c:13]([c:12]([c:11]1[H:26])[H:27])[C:16](=[O:17])[C:18]([H:30])([H:31])[C:19]([H:32])([H:33])[C:1](=[O:2])[H:34])[H:28])[H:29].[H:22][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:21])[H:20])[Li:6])[H:24])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '26\tsigma\t11\t2; 12\tsigma\t13\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21]>>[Li+:11].c1ccc(cc1)C(=O)CC[CH:20]([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)C(=O)CCC=O.[Li:11][C:10]1=CC=CC=C1>>[H:20][C:10]1=CC=CC=C1.[Li+:11].c1c[c:21][cH:22][c-:23]([cH]1)C(=O)CCC=O 10,11=10,20;20,21=21,22;22,23=23
1982

---

[H:25][c:10]1[c:15]([c:14]([c:13]([c:12]([c:11]1[H:26])[H:27])[C:16](=[O:17])[C:18]([H:30])([H:31])[C:19]([H:32])([H:33])[C:1](=[O:2])[H:34])[H:28])[H:29].[H:22][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:21])[H:20])[Li:6])[H:24])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '32\tsigma\t19\t2; 1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21]>>[Li+:11].c1ccc(cc1)C(=O)CC[CH:20]([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > π^*_C=O [H:20][CH:21](CC(=O)c1ccccc1)[CH:22]=[O:23].[Li:11][C:10]1=CC=CC=C1>>[H:20][C:10]1=CC=CC=C1.[Li+:11].c1ccc(cc1)C(=O)C[CH:21]=[CH:22][O-:23] 10,11=10,20;20,21=21,22;22,23=23
1982

---

[H:25][c:10]1[c:15]([c:14]([c:13]([c:12]([c:11]1[H:26])[H:27])[C:16](=[O:17])[C:18]([H:30])([H:31])[C:19]([H:32])([H:33])[C:1](=[O:2])[H:34])[H:28])[H:29].[H:22][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:21])[H:20])[Li:6])[H:24])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '20\tsigma\t3\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21]>>[Li+:11].c1ccc(cc1)C(=O)CC[CH:20]([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C [H:20][C:21]1=CC=CC=[C:10]1[Li:11].c1ccc(cc1)C(=O)CCC=O>>[H:20][C:10]1=CC=CC=[C-:21]1.[Li+:11].c1ccc(cc1)C(=O)CCC=O 10,11=10,20;20,21=21
1982

---

[H:25][c:10]1[c:15]([c:14]([c:13]([c:12]([c:11]1[H:26])[H:27])[C:16](=[O:17])[C:18]([H:30])([H:31])[C:19]([H:32])([H:33])[C:1](=[O:2])[H:34])[H:28])[H:29].[H:22][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:21])[H:20])[Li:6])[H:24])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('9\tpi\t5\t2; 3\tpi\t4\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21]>>[Li+:11].c1ccc(cc1)C(=O)CC[CH:20]([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
π_C=C > π_C=C > π^*_C=O [Li][C:11]1=[CH:10]C=C[CH:13]=[CH:12]1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21]>>[Li][C:11]1=[CH:12][CH+:13]C=C[CH:10]1[CH:20](CCC(=O)c2ccccc2)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
1982

---

[H:25][c:10]1[c:15]([c:14]([c:13]([c:12]([c:11]1[H:26])[H:27])[C:16](=[O:17])[C:18]([H:30])([H:31])[C:19]([H:32])([H:33])[C:1](=[O:2])[H:34])[H:28])[H:29].[H:22][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:21])[H:20])[Li:6])[H:24])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('18\tsigma\t16\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21]>>[Li+:11].c1ccc(cc1)C(=O)CC[CH:20]([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [Li]C1=CC=CC=C1.c1ccc(cc1)[C:11](=O)[CH2:10]C[CH:20]=[O:21]>>[Li]C1=CC=CC=C1.c1ccc(cc1)[C+:11]=O.[CH2:10]1C[CH:20]1[O-:21] 10,11=10,20;20,21=21
1982

---

[H:25][c:10]1[c:15]([c:14]([c:13]([c:12]([c:11]1[H:26])[H:27])[C:16](=[O:17])[C:18]([H:30])([H:31])[C:19]([H:32])([H:33])[C:1](=[O:2])[H:34])[H:28])[H:29].[H:22][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:21])[H:20])[Li:6])[H:24])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('19\tsigma\t18\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21]>>[Li+:11].c1ccc(cc1)C(=O)CC[CH:20]([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [Li]C1=CC=CC=C1.c1ccc(cc1)C(=O)[CH2:11][CH2:10][CH:20]=[O:21]>>[Li]C1=CC=CC=C1.[CH2:10]=[CH:20][O-:21].[CH2+:11]C(=O)c1ccccc1 10,11=10,20;20,21=21
1982

---

[H:25][c:10]1[c:15]([c:14]([c:13]([c:12]([c:11]1[H:26])[H:27])[C:16](=[O:17])[C:18]([H:30])([H:31])[C:19]([H:32])([H:33])[C:1](=[O:2])[H:34])[H:28])[H:29].[H:10022][C:10007]1=[C:10008]([C:10009](=[C:10005]([C:10003](=[C:10004]1[H:10021])[H:10020])[Li:10006])[H:10024])[H:10023].[H:22][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:21])[H:20])[Li:6])[H:24])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10024\tsigma\t10009\t2; 10005\tsigma\t10003\t2')
σ_C-Li > π^*_C=O [Li]C1=CC=CC=C1.[Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21]>>[Li+:11].[Li]C1=CC=CC=C1.c1ccc(cc1)C(=O)CC[CH:20]([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[C:22]([CH:23]=CC=C1)[Li].[Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)C(=O)CCC=O>>[H:20][C:10]1=CC=CC=C1.[Li+:11].[Li][C:22]#[C:21]C=CC=[CH-:23].c1ccc(cc1)C(=O)CCC=O 10,11=10,20;20,21=21,22;22,23=23
1983

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:9](=[O:10])[C:8]([H:27])([H:28])[C:7]([H:25])([H:26])[C@:4]([H:6])([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:34])[H:35])[H:36])[H:37])[H:38])[O:3][Li:2])[H:33])[H:32].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '31\tsigma\t14\t2; 15\tsigma\t16\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@H](CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@H](CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)C(=O)CC[C@H](c2ccccc2)[O:10][Li:11].[OH3+]>>[H:20][O:10][C@H](CCC(=O)[c]1[cH-:23][cH:22][c:21]cc1)c2ccccc2.[Li+:11].[OH3+] 10,11=10,20;20,21=21,22;22,23=23
1985

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:9](=[O:10])[C:8]([H:27])([H:28])[C:7]([H:25])([H:26])[C@:4]([H:6])([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:34])[H:35])[H:36])[H:37])[H:38])[O:3][Li:2])[H:33])[H:32].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '17\tsigma\t4\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@H](CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@H](CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-C [Li:11][O:10][C@H:21](CCC(=O)c1ccccc1)[c:20]2ccccc2.[OH3+]>>[Li+:11].c1ccc(cc1)C(=O)CC[C@@H-:21][O:10][c:20]2ccccc2.[OH3+] 10,11=10,20;20,21=21
1985

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:9](=[O:10])[C:8]([H:27])([H:28])[C:7]([H:25])([H:26])[C@:4]([H:6])([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:34])[H:35])[H:36])[H:37])[H:38])[O:3][Li:2])[H:33])[H:32].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '19\tpi\t18\t2; 17\tpi\t22\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@H](CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@H](CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > π^*_C-C > π^*_C-C [Li:11][O:10][C@H](CCC(=O)c1ccccc1)[c:22]2[cH:23]cc[cH:20][cH:21]2.[OH3+]>>[Li+:11].[cH-:23]=cc=[cH:20][O:10][C@@H]([c:22]=[cH:21])CCC(=O)c1ccccc1.[OH3+] 10,11=10,20;20,21=21,22;22,23=23
1985

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:9](=[O:10])[C:8]([H:27])([H:28])[C:7]([H:25])([H:26])[C@:4]([H:6])([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:34])[H:35])[H:36])[H:37])[H:38])[O:3][Li:2])[H:33])[H:32].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('11\tsigma\t9\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@H](CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@H](CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[Li]O[C@H](CC[C:11](=O)[c:10]1ccccc1)c2ccccc2>>[H:20][c:10]1ccccc1.[Li]O[C@H](CC[C+:11]=O)c1ccccc1.[OH2:21] 10,11=10,20;20,21=21
1985

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:9](=[O:10])[C:8]([H:27])([H:28])[C:7]([H:25])([H:26])[C@@:4]([H:6])([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:34])[H:35])[H:36])[H:37])[H:38])[O:3][Li:2])[H:33])[H:32].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '7\tsigma\t4\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-C [Li:11][O:10][C@@H:21]([CH2:20]CC(=O)c1ccccc1)c2ccccc2.[OH3+]>>[Li+:11].c1ccc(cc1)[C@H-:21][O:10][CH2:20]CC(=O)c2ccccc2.[OH3+] 10,11=10,20;20,21=21
1988

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:9](=[O:10])[C:8]([H:27])([H:28])[C:7]([H:25])([H:26])[C@@:4]([H:6])([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:34])[H:35])[H:36])[H:37])[H:38])[O:3][Li:2])[H:33])[H:32].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '25\tsigma\t7\t2; 8\tsigma\t9\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C:23](=O)c1ccccc1)[C@@H](c2ccccc2)[O:10][Li:11].[OH3+]>>[H:20][O:10][C@@H]([CH:21]=[CH2:22])c1ccccc1.[Li+:11].c1ccc(cc1)[C-:23]=O.[OH3+] 10,11=10,20;20,21=21,22;22,23=23
1988

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:9](=[O:10])[C:8]([H:27])([H:28])[C:7]([H:25])([H:26])[C@@:4]([H:6])([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:34])[H:35])[H:36])[H:37])[H:38])[O:3][Li:2])[H:33])[H:32].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '11\tpi\t16\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > π^*_C-C [Li:11][O:10][C@@H](CCC(=O)[c:20]1[cH:21]cccc1)c2ccccc2.[OH3+]>>[Li+:11].[cH-:21]=cc=cc=[c:20]1C(=O)CC[C@H]([O:10]1)c2ccccc2.[OH3+] 10,11=10,20;20,21=21
1988

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:9](=[O:10])[C:8]([H:27])([H:28])[C:7]([H:25])([H:26])[C@@:4]([H:6])([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:34])[H:35])[H:36])[H:37])[H:38])[O:3][Li:2])[H:33])[H:32].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '34\tsigma\t18\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C [H:20][c:21]1ccccc1[C@H](CCC(=O)c2ccccc2)[O:10][Li:11].[OH3+]>>[H:20][O:10][C@@H](CCC(=O)c1ccccc1)c2cccc[c-:21]2.[Li+:11].[OH3+] 10,11=10,20;20,21=21
1988

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:9](=[O:10])[C:8]([H:27])([H:28])[C:7]([H:25])([H:26])[C@@:4]([H:6])([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:34])[H:35])[H:36])[H:37])[H:38])[O:3][Li:2])[H:33])[H:32].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('10\tpi\t9\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
π_O=C > σ^*_H-O [H:20][OH2+:21].[Li]O[C@@H](CC[C:11](=[O:10])c1ccccc1)c2ccccc2>>[H:20][O:10][C+:11](CC[C@@H](c1ccccc1)O[Li])c2ccccc2.[OH2:21] 10,11=10,20;20,21=21
1988

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:9](=[O:10])[C:8]([H:27])([H:28])[C:7]([H:25])([H:26])[C@@:4]([H:6])([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:34])[H:35])[H:36])[H:37])[H:38])[O:3][Li:2])[H:33])[H:32].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('15\tpi\t14\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
π_C-C > σ^*_H-O [H:20][OH2+:21].[Li]O[C@@H](CCC(=O)c1c[cH:10][cH:11]cc1)c2ccccc2>>[H:20][cH:10]=cc(=cc=[cH+:11])C(=O)CC[C@@H](c1ccccc1)O[Li].[OH2:21] 10,11=10,20;20,21=21
1988

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:9](=[O:10])[C:8]([H:27])([H:28])[C:7]([H:25])([H:26])[C@@:4]([H:6])([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:34])[H:35])[H:36])[H:37])[H:38])[O:3][Li:2])[H:33])[H:32].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('15\tsigma\t16\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].[Li]O[C@@H](CCC(=O)c1[cH:11][cH:10]ccc1)c2ccccc2>>[H:20][cH:10]1cccc([cH+:11]1)C(=O)CC[C@@H](c2ccccc2)O[Li].[OH2:21] 10,11=10,20;20,21=21
1988

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:9](=[O:10])[C:8]([H:27])([H:28])[C:7]([H:25])([H:26])[C@@:4]([H:6])([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:34])[H:35])[H:36])[H:37])[H:38])[O:3][Li:2])[H:33])[H:32].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('22\tsigma\t21\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].[Li]O[C@@H](CCC(=O)c1ccccc1)c2[cH:10][cH:11]ccc2>>[H:20][cH:10]1[cH+:11]cccc1[C@H](CCC(=O)c2ccccc2)O[Li].[OH2:21] 10,11=10,20;20,21=21
1988

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:9](=[O:10])[C:8]([H:27])([H:28])[C:7]([H:25])([H:26])[C@@:4]([H:6])([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:34])[H:35])[H:36])[H:37])[H:38])[O:3][Li:2])[H:33])[H:32].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('35\tsigma\t19\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cccc(c1)[C@H](CCC(=O)c2ccccc2)O[Li].[H:20][OH2+:21]>>[H:10][H:20].[Li]O[C@@H](CCC(=O)c1ccccc1)c2ccc[c+:11]c2.[OH2:21] 10,11=10,20;20,21=21
1988

---

[H:10031][c:10014]1[c:10015]([c:10016]([c:10011]([c:10012]([c:10013]1[H:10030])[H:10029])[C:10009](=[O:10010])[C:10008]([H:10027])([H:10028])[C:10007]([H:10025])([H:10026])[C@@:10004]([H:10006])([c:10017]2[c:10022]([c:10021]([c:10020]([c:10019]([c:10018]2[H:10034])[H:10035])[H:10036])[H:10037])[H:10038])[O:10003][Li:10002])[H:10033])[H:10032].[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:9](=[O:10])[C:8]([H:27])([H:28])[C:7]([H:25])([H:26])[C@@:4]([H:6])([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:34])[H:35])[H:36])[H:37])[H:38])[O:3][Li:2])[H:33])[H:32].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10003\tsigma\t10002\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li]O[C@@H](CCC(=O)c1ccccc1)c2ccccc2.[Li:11][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[Li]O[C@@H](CCC(=O)c1ccccc1)c2ccccc2.[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_O-Li [Li:21][O:20][C@@H](CCC(=O)c1ccccc1)c2ccccc2.[Li:11][O:10][C@@H](CCC(=O)c1ccccc1)c2ccccc2.[OH3+]>>[Li-:21].[Li+:11].c1ccc(cc1)[C@H](CCC(=O)c2ccccc2)[O:20][O:10][C@@H](CCC(=O)c3ccccc3)c4ccccc4.[OH3+] 10,11=10,20;20,21=21
1989

---

[H:25][c:12]1[c:13]([c:14]([c:8]([c:9]([c:11]1[H:24])[H:23])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[H:22])([O:2][Li:10])[O:3][C:15](=[O:16])[C:17]([H:28])([H:29])[H:30])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '5\tsigma\t4\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC=O)(c1ccccc1)[O:21]C(=O)C>>[Li+:11].CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])CCC=O 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-C [Li:11][O:10][C@@]([CH2:21][CH2:20]C=O)(c1ccccc1)OC(=O)C>>[Li+:11].CC(=O)O[C@]([CH2-:21])(c1ccccc1)[O:10][CH2:20]C=O 10,11=10,20;20,21=21
1991

---

[H:25][c:12]1[c:13]([c:14]([c:8]([c:9]([c:11]1[H:24])[H:23])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[H:22])([O:2][Li:10])[O:3][C:15](=[O:16])[C:17]([H:28])([H:29])[H:30])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '6\tsigma\t5\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC=O)(c1ccccc1)[O:21]C(=O)C>>[Li+:11].CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])CCC=O 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-C [Li:11][O:10][C@@](C[CH2:21][CH:20]=O)(c1ccccc1)OC(=O)C>>[Li+:11].CC(=O)O[C@](C[CH2-:21])(c1ccccc1)[O:10][CH:20]=O 10,11=10,20;20,21=21
1991

---

[H:25][c:12]1[c:13]([c:14]([c:8]([c:9]([c:11]1[H:24])[H:23])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[H:22])([O:2][Li:10])[O:3][C:15](=[O:16])[C:17]([H:28])([H:29])[H:30])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '6\tpi\t7\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC=O)(c1ccccc1)[O:21]C(=O)C>>[Li+:11].CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])CCC=O 10,11=10,20;20,21=21
σ_O-Li > π^*_C=O [Li:11][O:10][C@@](CC[CH:20]=[O:21])(c1ccccc1)OC(=O)C>>[Li+:11].CC(=O)O[C@]1(CC[CH:20]([O:10]1)[O-:21])c2ccccc2 10,11=10,20;20,21=21
1991

---

[H:25][c:12]1[c:13]([c:14]([c:8]([c:9]([c:11]1[H:24])[H:23])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[H:22])([O:2][Li:10])[O:3][C:15](=[O:16])[C:17]([H:28])([H:29])[H:30])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '24\tsigma\t11\t2; 9\tsigma\t8\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC=O)(c1ccccc1)[O:21]C(=O)C>>[Li+:11].CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])CCC=O 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)[C@](CCC=O)([O:10][Li:11])OC(=O)C>>[H:20][O:10][C@@](CCC=O)([c-:23]1[cH]cc[c:21][cH:22]1)OC(=O)C.[Li+:11] 10,11=10,20;20,21=21,22;22,23=23
1991

---

[H:25][c:12]1[c:13]([c:14]([c:8]([c:9]([c:11]1[H:24])[H:23])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[H:22])([O:2][Li:10])[O:3][C:15](=[O:16])[C:17]([H:28])([H:29])[H:30])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '9\tsigma\t23\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC=O)(c1ccccc1)[O:21]C(=O)C>>[Li+:11].CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])CCC=O 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-H [H:21][c:20]1ccccc1[C@](CCC=O)([O:10][Li:11])OC(=O)C>>[H-:21].[Li+:11].CC(=O)O[C@@]1(c2cccc[c:20]2[O:10]1)CCC=O 10,11=10,20;20,21=21
1991

---

[H:25][c:12]1[c:13]([c:14]([c:8]([c:9]([c:11]1[H:24])[H:23])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[H:22])([O:2][Li:10])[O:3][C:15](=[O:16])[C:17]([H:28])([H:29])[H:30])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '8\tpi\t14\t2; 13\tpi\t12\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC=O)(c1ccccc1)[O:21]C(=O)C>>[Li+:11].CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])CCC=O 10,11=10,20;20,21=21
σ_O-Li > π^*_C-C > π^*_C-C [Li:11][O:10][C@@](CCC=O)([c:20]1[cH:21][cH:22][cH:23]cc1)OC(=O)C>>[Li+:11].[cH-:23]=cc=[c:20]1[C@@]([O:10]1)(CCC=O)OC(=O)C.[cH:22]=[cH:21] 10,11=10,20;20,21=21,22;22,23=23
1991

---

[H:25][c:12]1[c:13]([c:14]([c:8]([c:9]([c:11]1[H:24])[H:23])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[H:22])([O:2][Li:10])[O:3][C:15](=[O:16])[C:17]([H:28])([H:29])[H:30])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '15\tpi\t16\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC=O)(c1ccccc1)[O:21]C(=O)C>>[Li+:11].CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])CCC=O 10,11=10,20;20,21=21
σ_O-Li > π^*_C=O [Li:11][O:10][C@@](CCC=O)(c1ccccc1)O[C:20](=[O:21])C>>[Li+:11].C[C:20]1([O:10][C@@](O1)(CCC=O)c2ccccc2)[O-:21] 10,11=10,20;20,21=21
1991

---

[H:25][c:12]1[c:13]([c:14]([c:8]([c:9]([c:11]1[H:24])[H:23])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[H:22])([O:2][Li:10])[O:3][C:15](=[O:16])[C:17]([H:28])([H:29])[H:30])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '15\tsigma\t17\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC=O)(c1ccccc1)[O:21]C(=O)C>>[Li+:11].CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])CCC=O 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-C [Li:11][O:10][C@@](CCC=O)(c1ccccc1)O[C:20](=O)[CH3:21]>>[Li+:11].[CH3-:21].c1ccc(cc1)[C@@]2([O:10][C:20](=O)O2)CCC=O 10,11=10,20;20,21=21
1991

---

[H:25][c:12]1[c:13]([c:14]([c:8]([c:9]([c:11]1[H:24])[H:23])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[H:22])([O:2][Li:10])[O:3][C:15](=[O:16])[C:17]([H:28])([H:29])[H:30])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC=O)(c1ccccc1)[O:21]C(=O)C>>[Li+:11].CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])CCC=O 10,11=10,20;20,21=21
σ_C-C > σ^*_C-O [Li]O[C@@:20]([CH2:11][CH2:10]C=O)(c1ccccc1)[O:21]C(=O)C>>[Li]O[C@@:20]([CH2+:11])([CH2:10]C=O)c1ccccc1.CC(=O)[O-:21] 10,11=10,20;20,21=21
1991

---

[H:25][c:12]1[c:13]([c:14]([c:8]([c:9]([c:11]1[H:24])[H:23])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[H:22])([O:2][Li:10])[O:3][C:15](=[O:16])[C:17]([H:28])([H:29])[H:30])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('8\tsigma\t9\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC=O)(c1ccccc1)[O:21]C(=O)C>>[Li+:11].CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])CCC=O 10,11=10,20;20,21=21
σ_C:C > σ^*_C-O [Li]O[C@@:20](CCC=O)([c:10]1cccc[cH:11]1)[O:21]C(=O)C>>[Li]O[C@@:20](=[c:10]1cccc[cH+:11]1)CCC=O.CC(=O)[O-:21] 10,11=10,20;20,21=21
1991

---

[H:25][c:12]1[c:13]([c:14]([c:8]([c:9]([c:11]1[H:24])[H:23])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[H:22])([O:2][Li:10])[O:3][C:15](=[O:16])[C:17]([H:28])([H:29])[H:30])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('14\tpi\t8\t2; 9\tpi\t11\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC=O)(c1ccccc1)[O:21]C(=O)C>>[Li+:11].CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])CCC=O 10,11=10,20;20,21=21
π_C-C > π_C-C > σ^*_C-O [Li]O[C@@:20](CCC=O)([c:11]1[cH:10]cc[cH:13][cH:12]1)[O:21]C(=O)C>>[Li]O[C@@:20]([cH:10]=cc=[cH+:13])([c:11]=[cH:12])CCC=O.CC(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
1991

---

[H:25][c:12]1[c:13]([c:14]([c:8]([c:9]([c:11]1[H:24])[H:23])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[H:22])([O:2][Li:10])[O:3][C:15](=[O:16])[C:17]([H:28])([H:29])[H:30])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('11\tsigma\t12\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC=O)(c1ccccc1)[O:21]C(=O)C>>[Li+:11].CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])CCC=O 10,11=10,20;20,21=21
σ_C:C > σ^*_C-O [Li]O[C@@:20](CCC=O)(c1cc[cH:11][cH:10]c1)[O:21]C(=O)C>>[Li]O[C@:20]1([cH:10]2cc1cc[cH+:11]2)CCC=O.CC(=O)[O-:21] 10,11=10,20;20,21=21
1991

---

[H:25][c:12]1[c:13]([c:14]([c:8]([c:9]([c:11]1[H:24])[H:23])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[H:22])([O:2][Li:10])[O:3][C:15](=[O:16])[C:17]([H:28])([H:29])[H:30])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('28\tsigma\t17\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC=O)(c1ccccc1)[O:21]C(=O)C>>[Li+:11].CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])CCC=O 10,11=10,20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]C(=O)[O:21][C@:20](CCC=O)(c1ccccc1)O[Li]>>[H:10][C@@:20](CCC=O)(c1ccccc1)O[Li].[CH2+:11]C(=O)[O-:21] 10,11=10,20;20,21=21
1991

---

[H:17][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:16])[H:15])[Li:6])[H:19])[H:18].[H:27][C:1](=[O:2])[C:14]([H:25])([H:26])[C:13]([H:23])([H:24])[C:11](=[O:12])[C:10]([H:20])([H:21])[H:22]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '16\tsigma\t4\t2; 3\tsigma\t15\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[CH:20]=[O:21]>>[Li+:11].CC(=O)CC[CH:20]([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_C-H [H:20][C:21]1=[C:22]([C:10](=CC=C1)[Li:11])[H:23].CC(=O)CCC=O>>[H-:23].[H:20][C:10]1=CC=C[C:21]#[C:22]1.[Li+:11].CC(=O)CCC=O 10,11=10,20;20,21=21,22;22,23=23
1994

---

[H:17][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:16])[H:15])[Li:6])[H:19])[H:18].[H:27][C:1](=[O:2])[C:14]([H:25])([H:26])[C:13]([H:23])([H:24])[C:11](=[O:12])[C:10]([H:20])([H:21])[H:22]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '4\tpi\t3\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[CH:20]=[O:21]>>[Li+:11].CC(=O)CC[CH:20]([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > π^*_C=C [Li:11][C:10]1=CC=C[CH:20]=[CH:21]1.CC(=O)CCC=O>>[Li+:11].CC(=O)CCC=O.[CH-:21]1[CH:20]2[C:10]1=CC=C2 10,11=10,20;20,21=21
1994

---

[H:17][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:16])[H:15])[Li:6])[H:19])[H:18].[H:27][C:1](=[O:2])[C:14]([H:25])([H:26])[C:13]([H:23])([H:24])[C:11](=[O:12])[C:10]([H:20])([H:21])[H:22]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '11\tpi\t12\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[CH:20]=[O:21]>>[Li+:11].CC(=O)CC[CH:20]([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC=O>>[Li+:11].C[C:20](CCC=O)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
1994

---

[H:17][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:16])[H:15])[Li:6])[H:19])[H:18].[H:27][C:1](=[O:2])[C:14]([H:25])([H:26])[C:13]([H:23])([H:24])[C:11](=[O:12])[C:10]([H:20])([H:21])[H:22]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '20\tsigma\t10\t2; 11\tsigma\t13\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[CH:20]=[O:21]>>[Li+:11].CC(=O)CC[CH:20]([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[CH2:23]CC=O.[Li:11][C:10]1=CC=CC=C1>>[H:20][C:10]1=CC=CC=C1.[Li+:11].[CH2-:23]CC=O.[CH2:21]=[C:22]=O 10,11=10,20;20,21=21,22;22,23=23
1994

---

[H:17][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:16])[H:15])[Li:6])[H:19])[H:18].[H:27][C:1](=[O:2])[C:14]([H:25])([H:26])[C:13]([H:23])([H:24])[C:11](=[O:12])[C:10]([H:20])([H:21])[H:22]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '12\tpi\t11\t2; 13\tsigma\t14\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[CH:20]=[O:21]>>[Li+:11].CC(=O)CC[CH:20]([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > π^*_O=C > σ^*_C-C [Li:11][C:10]1=CC=CC=C1.C[C:21](=[O:20])[CH2:22][CH2:23]C=O>>[Li+:11].C[C:21](=[CH2:22])[O:20][C:10]1=CC=CC=C1.[CH2-:23]C=O 10,11=10,20;20,21=21,22;22,23=23
1994

---

[H:17][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:16])[H:15])[Li:6])[H:19])[H:18].[H:27][C:1](=[O:2])[C:14]([H:25])([H:26])[C:13]([H:23])([H:24])[C:11](=[O:12])[C:10]([H:20])([H:21])[H:22]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('11\tsigma\t13\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[CH:20]=[O:21]>>[Li+:11].CC(=O)CC[CH:20]([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [Li]C1=CC=CC=C1.C[C:10](=O)[CH2:11]C[CH:20]=[O:21]>>[Li]C1=CC=CC=C1.C[C:10](=O)[CH:20](C[CH2+:11])[O-:21] 10,11=10,20;20,21=21
1994

---

[H:17][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:16])[H:15])[Li:6])[H:19])[H:18].[H:27][C:1](=[O:2])[C:14]([H:25])([H:26])[C:13]([H:23])([H:24])[C:11](=[O:12])[C:10]([H:20])([H:21])[H:22]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('13\tsigma\t11\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[CH:20]=[O:21]>>[Li+:11].CC(=O)CC[CH:20]([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [Li]C1=CC=CC=C1.C[C:11](=O)[CH2:10]C[CH:20]=[O:21]>>[Li]C1=CC=CC=C1.C[C+:11]=O.C1[CH2:10][CH:20]1[O-:21] 10,11=10,20;20,21=21
1994

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C@@:4]([H:6])([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[C:11]([H:24])([H:25])[H:26])[O:3][Li:2])[H:31])[H:30].[H:1][O+:5]([H:18])[H:19]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '7\tsigma\t4\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@H](CCC(=O)C)c1ccccc1>>[H:20][O:10][C@H](CCC(=O)C)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-C [Li:11][O:10][C@H:21]([CH2:20]CC(=O)C)c1ccccc1.[OH3+]>>[Li+:11].CC(=O)C[CH2:20][O:10][C@@H-:21]c1ccccc1.[OH3+] 10,11=10,20;20,21=21
1997

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C@@:4]([H:6])([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[C:11]([H:24])([H:25])[H:26])[O:3][Li:2])[H:31])[H:30].[H:1][O+:5]([H:18])[H:19]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '7\tsigma\t8\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@H](CCC(=O)C)c1ccccc1>>[H:20][O:10][C@H](CCC(=O)C)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-C [Li:11][O:10][C@H]([CH2:20][CH2:21]C(=O)C)c1ccccc1.[OH3+]>>[Li+:11].CC(=O)[CH2-:21].c1ccc(cc1)[C@H]2[CH2:20][O:10]2.[OH3+] 10,11=10,20;20,21=21
1997

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C@@:4]([H:6])([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[C:11]([H:24])([H:25])[H:26])[O:3][Li:2])[H:31])[H:30].[H:1][O+:5]([H:18])[H:19]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10\tpi\t9\t2; 11\tsigma\t24\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@H](CCC(=O)C)c1ccccc1>>[H:20][O:10][C@H](CCC(=O)C)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])CC[C@H](c1ccccc1)[O:10][Li:11].[OH3+]>>[H-:23].[Li+:11].[CH2:22]=[C:21]1CC[C@@H]([O:10][O:20]1)c2ccccc2.[OH3+] 10,11=10,20;20,21=21,22;22,23=23
1997

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C@@:4]([H:6])([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[C:11]([H:24])([H:25])[H:26])[O:3][Li:2])[H:31])[H:30].[H:1][O+:5]([H:18])[H:19]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('8\tsigma\t7\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@H](CCC(=O)C)c1ccccc1>>[H:20][O:10][C@H](CCC(=O)C)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[Li]O[C@H]([CH2:11][CH2:10]C(=O)C)c1ccccc1>>[H:20][CH2:10]C(=O)C.[Li]O[C@H]([CH2+:11])c1ccccc1.[OH2:21] 10,11=10,20;20,21=21
1997

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C@:4]([H:6])([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[C:11]([H:24])([H:25])[H:26])[O:3][Li:2])[H:31])[H:30].[H:1][O+:5]([H:18])[H:19]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '5\tsigma\t1\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@H](CCC(=O)C)c1ccccc1>>[H:20][O:10][C@@H](CCC(=O)C)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_O-H [H:21][OH2+:20].[Li:11][O:10][C@@H](CCC(=O)C)c1ccccc1>>[H-:21].[Li+:11].CC(=O)CC[C@@H](c1ccccc1)[O:10][OH2+:20] 10,11=10,20;20,21=21
2000

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C@:4]([H:6])([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[C:11]([H:24])([H:25])[H:26])[O:3][Li:2])[H:31])[H:30].[H:1][O+:5]([H:18])[H:19]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '29\tsigma\t15\t2; 16\tsigma\t17\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@H](CCC(=O)C)c1ccccc1>>[H:20][O:10][C@@H](CCC(=O)C)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)[C@H](CCC(=O)C)[O:10][Li:11].[OH3+]>>[H:20][O:10][C@@H](CCC(=O)C)[c]1[cH-:23][cH:22][c:21]cc1.[Li+:11].[OH3+] 10,11=10,20;20,21=21,22;22,23=23
2000

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C@:4]([H:6])([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[C:11]([H:24])([H:25])[H:26])[O:3][Li:2])[H:31])[H:30].[H:1][O+:5]([H:18])[H:19]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsp3\tNone\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@H](CCC(=O)C)c1ccccc1>>[H:20][O:10][C@@H](CCC(=O)C)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].[Li][O:10][C@@H](CCC(=O)C)c1ccccc1>>[H:20][O+:10]([Li])[C@@H](CCC(=O)C)c1ccccc1.[OH2:21] 10=20;20,21=21
2000

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C@:4]([H:6])([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[C:11]([H:24])([H:25])[H:26])[O:3][Li:2])[H:31])[H:30].[H:1][O+:5]([H:18])[H:19]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('28\tsigma\t14\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@H](CCC(=O)C)c1ccccc1>>[H:20][O:10][C@@H](CCC(=O)C)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cccc(c1)[C@H](CCC(=O)C)O[Li].[H:20][OH2+:21]>>[H:10][H:20].[Li]O[C@@H](CCC(=O)C)c1ccc[c+:11]c1.[OH2:21] 10,11=10,20;20,21=21
2000

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:32][C:17]([H:33])([H:34])[C:1](=[O:2])[C:16]([H:30])([H:31])[C:15]([H:28])([H:29])[C:13](=[O:14])[O:12][C:11]([H:26])([H:27])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '3\tsigma\t18\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])C>>[Li+:11].CCOC(=O)CC[C:20](C)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-H [H:21][C:20]1=CC=CC=[C:10]1[Li:11].CCOC(=O)CCC(=O)C>>[H-:21].[Li+:11].CCOC(=O)CCC(=O)C.C1=CC=[C:10]=[C:20]=C1 10,11=10,20;20,21=21
2003

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:32][C:17]([H:33])([H:34])[C:1](=[O:2])[C:16]([H:30])([H:31])[C:15]([H:28])([H:29])[C:13](=[O:14])[O:12][C:11]([H:26])([H:27])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '28\tsigma\t15\t2; 13\tsigma\t12\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])C>>[Li+:11].CCOC(=O)CC[C:20](C)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_C-O [H:20][CH:21](CC(=O)C)[C:22](=O)[O:23]CC.[Li:11][C:10]1=CC=CC=C1>>[H:20][C:10]1=CC=CC=C1.[Li+:11].CC[O-:23].CC(=O)C[CH:21]=[C:22]=O 10,11=10,20;20,21=21,22;22,23=23
2003

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:32][C:17]([H:33])([H:34])[C:1](=[O:2])[C:16]([H:30])([H:31])[C:15]([H:28])([H:29])[C:13](=[O:14])[O:12][C:11]([H:26])([H:27])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '17\tsigma\t32\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])C>>[Li+:11].CCOC(=O)CC[C:20](C)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-H [H:21][CH2:20]C(=O)CCC(=O)OCC.[Li:11][C:10]1=CC=CC=C1>>[H-:21].[Li+:11].CCOC(=O)CCC(=O)[CH2:20][C:10]1=CC=CC=C1 10,11=10,20;20,21=21
2003

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:32][C:17]([H:33])([H:34])[C:1](=[O:2])[C:16]([H:30])([H:31])[C:15]([H:28])([H:29])[C:13](=[O:14])[O:12][C:11]([H:26])([H:27])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '18\tsigma\t3\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])C>>[Li+:11].CCOC(=O)CC[C:20](C)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C [H:20][C:21]1=CC=CC=[C:10]1[Li:11].CCOC(=O)CCC(=O)C>>[H:20][C:10]1=CC=CC=[C-:21]1.[Li+:11].CCOC(=O)CCC(=O)C 10,11=10,20;20,21=21
2003

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:32][C:17]([H:33])([H:34])[C:1](=[O:2])[C:16]([H:30])([H:31])[C:15]([H:28])([H:29])[C:13](=[O:14])[O:12][C:11]([H:26])([H:27])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('3\tsigma\t5\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])C>>[Li+:11].CCOC(=O)CC[C:20](C)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [Li][C:11]1=CC=CC=[CH:10]1.CCOC(=O)CC[C:20](=[O:21])C>>[Li][C+:11]=CC=CC=[CH:10][C:20](C)(CCC(=O)OCC)[O-:21] 10,11=10,20;20,21=21
2003

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:32][C:17]([H:33])([H:34])[C:1](=[O:2])[C:16]([H:30])([H:31])[C:15]([H:28])([H:29])[C:13](=[O:14])[O:12][C:11]([H:26])([H:27])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('11\tsigma\t26\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])C>>[Li+:11].CCOC(=O)CC[C:20](C)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](C)OC(=O)CC[C:20](=[O:21])C.[Li]C1=CC=CC=C1>>[H+:11].[Li]C1=CC=CC=C1.C[CH:10]1[C:20](CCC(=O)O1)(C)[O-:21] 10,11=10,20;20,21=21
2003

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:32][C:17]([H:33])([H:34])[C:1](=[O:2])[C:16]([H:30])([H:31])[C:15]([H:28])([H:29])[C:13](=[O:14])[O:12][C:11]([H:26])([H:27])[C:10]([H:23])([H:24])[H:25]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('22\tsigma\t9\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])C>>[Li+:11].CCOC(=O)CC[C:20](C)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][C:11]1=C(C=CC=C1)[Li].CCOC(=O)CC[C:20](=[O:21])C>>[H:10][C:20](C)(CCC(=O)OCC)[O-:21].[Li]C1=[C+:11]C=CC=C1 10,11=10,20;20,21=21
2003

---

[H:36][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:35])[H:34])[C@@:4]([C:6]([H:22])([H:23])[H:24])([C:7]([H:25])([H:26])[C:8]([H:27])([H:28])[C:9](=[O:10])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[O:3][Li:2])[H:38])[H:37].[H:1][O+:5]([H:20])[H:21]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '25\tsigma\t7\t2; 4\tsigma\t6\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@](C)(CCC(=O)OCC)c1ccccc1>>[H:20][O:10][C@](C)(CCC(=O)OCC)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C-C [H:20][CH:21](CC(=O)OCC)[C@:22]([CH3:23])(c1ccccc1)[O:10][Li:11].[OH3+]>>[H:20][O:10][C@:22](=[CH:21]CC(=O)OCC)c1ccccc1.[Li+:11].[CH3-:23].[OH3+] 10,11=10,20;20,21=21,22;22,23=23
2006

---

[H:36][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:35])[H:34])[C@@:4]([C:6]([H:22])([H:23])[H:24])([C:7]([H:25])([H:26])[C:8]([H:27])([H:28])[C:9](=[O:10])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[O:3][Li:2])[H:38])[H:37].[H:1][O+:5]([H:20])[H:21]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '7\tsigma\t4\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@](C)(CCC(=O)OCC)c1ccccc1>>[H:20][O:10][C@](C)(CCC(=O)OCC)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-C [Li:11][O:10][C@:21](C)([CH2:20]CC(=O)OCC)c1ccccc1.[OH3+]>>[Li+:11].CCOC(=O)C[CH2:20][O:10][C@-:21](C)c1ccccc1.[OH3+] 10,11=10,20;20,21=21
2006

---

[H:36][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:35])[H:34])[C@@:4]([C:6]([H:22])([H:23])[H:24])([C:7]([H:25])([H:26])[C:8]([H:27])([H:28])[C:9](=[O:10])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[O:3][Li:2])[H:38])[H:37].[H:1][O+:5]([H:20])[H:21]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '11\tsigma\t9\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@](C)(CCC(=O)OCC)c1ccccc1>>[H:20][O:10][C@](C)(CCC(=O)OCC)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_O-C [Li:11][O:10][C@](C)(CC[C:21](=O)[O:20]CC)c1ccccc1.[OH3+]>>[Li+:11].CC[O:20][O:10][C@](C)(CC[C-:21]=O)c1ccccc1.[OH3+] 10,11=10,20;20,21=21
2006

---

[H:36][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:35])[H:34])[C@@:4]([C:6]([H:22])([H:23])[H:24])([C:7]([H:25])([H:26])[C:8]([H:27])([H:28])[C:9](=[O:10])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[O:3][Li:2])[H:38])[H:37].[H:1][O+:5]([H:20])[H:21]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '13\tsigma\t31\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@](C)(CCC(=O)OCC)c1ccccc1>>[H:20][O:10][C@](C)(CCC(=O)OCC)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-H [H:21][CH2:20]COC(=O)CC[C@](C)(c1ccccc1)[O:10][Li:11].[OH3+]>>[H-:21].[Li+:11].C[C@@]1(CCC(=O)OC[CH2:20][O:10]1)c2ccccc2.[OH3+] 10,11=10,20;20,21=21
2006

---

[H:36][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:35])[H:34])[C@@:4]([C:6]([H:22])([H:23])[H:24])([C:7]([H:25])([H:26])[C:8]([H:27])([H:28])[C:9](=[O:10])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[O:3][Li:2])[H:38])[H:37].[H:1][O+:5]([H:20])[H:21]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '34\tsigma\t15\t2; 14\tpi\t19\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@](C)(CCC(=O)OCC)c1ccccc1>>[H:20][O:10][C@](C)(CCC(=O)OCC)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[cH:23][c:22]1[C@@](C)(CCC(=O)OCC)[O:10][Li:11].[OH3+]>>[H:20][O:10][C@@](C)([c:22]=[c:21]c=cc=[cH-:23])CCC(=O)OCC.[Li+:11].[OH3+] 10,11=10,20;20,21=21,22;22,23=23
2006

---

[H:36][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:35])[H:34])[C@@:4]([C:6]([H:22])([H:23])[H:24])([C:7]([H:25])([H:26])[C:8]([H:27])([H:28])[C:9](=[O:10])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[O:3][Li:2])[H:38])[H:37].[H:1][O+:5]([H:20])[H:21]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '35\tsigma\t16\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@](C)(CCC(=O)OCC)c1ccccc1>>[H:20][O:10][C@](C)(CCC(=O)OCC)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C [H:20][c:21]1cccc(c1)[C@@](C)(CCC(=O)OCC)[O:10][Li:11].[OH3+]>>[H:20][O:10][C@](C)(CCC(=O)OCC)c1ccc[c-:21]c1.[Li+:11].[OH3+] 10,11=10,20;20,21=21
2006

---

[H:36][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:35])[H:34])[C@@:4]([C:6]([H:22])([H:23])[H:24])([C:7]([H:25])([H:26])[C:8]([H:27])([H:28])[C:9](=[O:10])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[O:3][Li:2])[H:38])[H:37].[H:1][O+:5]([H:20])[H:21]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('4\tsigma\t3\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@](C)(CCC(=O)OCC)c1ccccc1>>[H:20][O:10][C@](C)(CCC(=O)OCC)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH2+:21].[Li][O:11][C@:10](C)(CCC(=O)OCC)c1ccccc1>>[H:20][C@:10](C)(CCC(=O)OCC)c1ccccc1.[Li][O+:11].[OH2:21] 10,11=10,20;20,21=21
2006

---

[H:36][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:35])[H:34])[C@@:4]([C:6]([H:22])([H:23])[H:24])([C:7]([H:25])([H:26])[C:8]([H:27])([H:28])[C:9](=[O:10])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[O:3][Li:2])[H:38])[H:37].[H:1][O+:5]([H:20])[H:21]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('4\tsigma\t7\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@](C)(CCC(=O)OCC)c1ccccc1>>[H:20][O:10][C@](C)(CCC(=O)OCC)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[Li]O[C@:10](C)([CH2:11]CC(=O)OCC)c1ccccc1>>[H:20][C@@:10](C)(c1ccccc1)O[Li].CCOC(=O)C[CH2+:11].[OH2:21] 10,11=10,20;20,21=21
2006

---

[H:10036][c:10017]1[c:10018]([c:10019]([c:10014]([c:10015]([c:10016]1[H:10035])[H:10034])[C@@:10004]([C:10006]([H:10022])([H:10023])[H:10024])([C:10007]([H:10025])([H:10026])[C:10008]([H:10027])([H:10028])[C:10009](=[O:10010])[O:10011][C:10012]([H:10029])([H:10030])[C:10013]([H:10031])([H:10032])[H:10033])[O:10003][Li:10002])[H:10038])[H:10037].[H:36][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:35])[H:34])[C@@:4]([C:6]([H:22])([H:23])[H:24])([C:7]([H:25])([H:26])[C:8]([H:27])([H:28])[C:9](=[O:10])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[O:3][Li:2])[H:38])[H:37].[H:1][O+:5]([H:20])[H:21]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10003\tsigma\t10004\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li]O[C@](C)(CCC(=O)OCC)c1ccccc1.[Li:11][O:10][C@](C)(CCC(=O)OCC)c1ccccc1>>[H:20][O:10][C@](C)(CCC(=O)OCC)c1ccccc1.[Li+:11].[Li]O[C@](C)(CCC(=O)OCC)c1ccccc1.[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_O-C [Li][O:20][C@:21](C)(CCC(=O)OCC)c1ccccc1.[Li:11][O:10][C@](C)(CCC(=O)OCC)c1ccccc1.[OH3+]>>[Li+:11].[Li][O:20][O:10][C@](C)(CCC(=O)OCC)c1ccccc1.CCOC(=O)CC[C@-:21](C)c1ccccc1.[OH3+] 10,11=10,20;20,21=21
2007

---

[H:36][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:35])[H:34])[C@:4]([C:6]([H:22])([H:23])[H:24])([C:7]([H:25])([H:26])[C:8]([H:27])([H:28])[C:9](=[O:10])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[O:3][Li:2])[H:38])[H:37].[H:1][O+:5]([H:20])[H:21]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '25\tsigma\t7\t2; 4\tsigma\t14\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@](C)(CCC(=O)OCC)c1ccccc1>>[H:20][O:10][C@@](C)(CCC(=O)OCC)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C-C [H:20][CH:21](CC(=O)OCC)[C@@:22](C)([c:23]1ccccc1)[O:10][Li:11].[OH3+]>>[H:20][O:10][C@@:22](=[CH:21]CC(=O)OCC)C.[Li+:11].c1cc[c-:23]cc1.[OH3+] 10,11=10,20;20,21=21,22;22,23=23
2009

---

[H:36][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:35])[H:34])[C@:4]([C:6]([H:22])([H:23])[H:24])([C:7]([H:25])([H:26])[C:8]([H:27])([H:28])[C:9](=[O:10])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[O:3][Li:2])[H:38])[H:37].[H:1][O+:5]([H:20])[H:21]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '38\tsigma\t19\t2; 14\tsigma\t15\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@](C)(CCC(=O)OCC)c1ccccc1>>[H:20][O:10][C@@](C)(CCC(=O)OCC)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1[C@](C)(CCC(=O)OCC)[O:10][Li:11].[OH3+]>>[H:20][O:10][C@@](C)(CCC(=O)OCC)[c:22]1[cH-:23]ccc[c:21]1.[Li+:11].[OH3+] 10,11=10,20;20,21=21,22;22,23=23
2009

---

[H:36][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:35])[H:34])[C@:4]([C:6]([H:22])([H:23])[H:24])([C:7]([H:25])([H:26])[C:8]([H:27])([H:28])[C:9](=[O:10])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[O:3][Li:2])[H:38])[H:37].[H:1][O+:5]([H:20])[H:21]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '37\tsigma\t18\t2; 17\tsigma\t16\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@](C)(CCC(=O)OCC)c1ccccc1>>[H:20][O:10][C@@](C)(CCC(=O)OCC)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)[C@](C)(CCC(=O)OCC)[O:10][Li:11].[OH3+]>>[H:20][O:10][C@@](C)(CCC(=O)OCC)c1c[cH-:23][cH:22][c:21]c1.[Li+:11].[OH3+] 10,11=10,20;20,21=21,22;22,23=23
2009

---

[H:36][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:35])[H:34])[C@:4]([C:6]([H:22])([H:23])[H:24])([C:7]([H:25])([H:26])[C:8]([H:27])([H:28])[C:9](=[O:10])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[O:3][Li:2])[H:38])[H:37].[H:1][O+:5]([H:20])[H:21]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('7\tsigma\t8\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@](C)(CCC(=O)OCC)c1ccccc1>>[H:20][O:10][C@@](C)(CCC(=O)OCC)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[Li]O[C@@](C)([CH2:10][CH2:11]C(=O)OCC)c1ccccc1>>[H:20][CH2:10][C@@](C)(c1ccccc1)O[Li].CCOC(=O)[CH2+:11].[OH2:21] 10,11=10,20;20,21=21
2009

---

[H:36][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:35])[H:34])[C@:4]([C:6]([H:22])([H:23])[H:24])([C:7]([H:25])([H:26])[C:8]([H:27])([H:28])[C:9](=[O:10])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[O:3][Li:2])[H:38])[H:37].[H:1][O+:5]([H:20])[H:21]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('31\tsigma\t13\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@](C)(CCC(=O)OCC)c1ccccc1>>[H:20][O:10][C@@](C)(CCC(=O)OCC)c1ccccc1.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]COC(=O)CC[C@@](C)(c1ccccc1)O[Li].[H:20][OH2+:21]>>[H:10][H:20].[Li]O[C@@](C)(CCC(=O)OC[CH2+:11])c1ccccc1.[OH2:21] 10,11=10,20;20,21=21
2009

---

[H:22][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:21])[H:20])[Li:6])[H:24])[H:23].[H:25][C:10]([H:26])([H:27])[C:11]([H:28])([H:29])[O:12][C:1](=[O:2])[C:13]([H:30])([H:31])[C:14]([H:32])([H:33])[C:15](=[O:16])[N:17]([C:18]([H:34])([H:35])[H:36])[C:19]([H:37])([H:38])[H:39]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '12\tsigma\t11\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCO[C:20](=[O:21])CCC(=O)N(C)C>>[Li+:11].CCO[C:20](CCC(=O)N(C)C)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_O-C [Li:11][C:10]1=CC=CC=C1.C[CH2:21][O:20]C(=O)CCC(=O)N(C)C>>[Li+:11].C[CH2-:21].CN(C)C(=O)CCC(=O)[O:20][C:10]1=CC=CC=C1 10,11=10,20;20,21=21
2012

---

[H:22][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:21])[H:20])[Li:6])[H:24])[H:23].[H:25][C:10]([H:26])([H:27])[C:11]([H:28])([H:29])[O:12][C:1](=[O:2])[C:13]([H:30])([H:31])[C:14]([H:32])([H:33])[C:15](=[O:16])[N:17]([C:18]([H:34])([H:35])[H:36])[C:19]([H:37])([H:38])[H:39]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('11\tsigma\t28\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCO[C:20](=[O:21])CCC(=O)N(C)C>>[Li+:11].CCO[C:20](CCC(=O)N(C)C)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](C)O[C:20](=[O:21])CCC(=O)N(C)C.[Li]C1=CC=CC=C1>>[H+:11].[Li]C1=CC=CC=C1.C[CH:10]1[C:20](O1)(CCC(=O)N(C)C)[O-:21] 10,11=10,20;20,21=21
2012

---

[H:22][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:21])[H:20])[Li:6])[H:24])[H:23].[H:25][C:10]([H:26])([H:27])[C:11]([H:28])([H:29])[O:12][C:1](=[O:2])[C:13]([H:30])([H:31])[C:14]([H:32])([H:33])[C:15](=[O:16])[N:17]([C:18]([H:34])([H:35])[H:36])[C:19]([H:37])([H:38])[H:39]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('13\tsigma\t14\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCO[C:20](=[O:21])CCC(=O)N(C)C>>[Li+:11].CCO[C:20](CCC(=O)N(C)C)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [Li]C1=CC=CC=C1.CCO[C:20](=[O:21])[CH2:10][CH2:11]C(=O)N(C)C>>[Li]C1=CC=CC=C1.CCO[C:20](=[CH2:10])[O-:21].CN(C)C(=O)[CH2+:11] 10,11=10,20;20,21=21
2012

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C@@:1]([C:4]([H:20])([H:21])[C:5]([H:22])([H:23])[C:6](=[O:7])[N:8]([C:9]([H:24])([H:25])[H:26])[C:11]([H:27])([H:28])[H:29])([O:2][Li:10])[O:3][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[H:39])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '14\tpi\t13\t2; 12\tpi\t17\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](CCC(=O)N(C)C)(c1ccccc1)[O:21]CC>>[Li+:11].CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])c1ccccc1 10,11=10,20;20,21=21
σ_O-Li > π^*_C-C > π^*_C-C [Li:11][O:10][C@](CCC(=O)N(C)C)([c:22]1[cH:23]cc[cH:20][cH:21]1)OCC>>[Li+:11].[cH-:23]=cc=[cH:20][O:10][C@@]([c:22]=[cH:21])(CCC(=O)N(C)C)OCC 10,11=10,20;20,21=21,22;22,23=23
2015

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C@@:1]([C:4]([H:20])([H:21])[C:5]([H:22])([H:23])[C:6](=[O:7])[N:8]([C:9]([H:24])([H:25])[H:26])[C:11]([H:27])([H:28])[H:29])([O:2][Li:10])[O:3][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[H:39])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '33\tsigma\t16\t2; 15\tsigma\t14\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](CCC(=O)N(C)C)(c1ccccc1)[O:21]CC>>[Li+:11].CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])c1ccccc1 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)[C@@](CCC(=O)N(C)C)([O:10][Li:11])OCC>>[H:20][O:10][C@](CCC(=O)N(C)C)(c1c[cH-:23][cH:22][c:21]c1)OCC.[Li+:11] 10,11=10,20;20,21=21,22;22,23=23
2015

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C@@:1]([C:4]([H:20])([H:21])[C:5]([H:22])([H:23])[C:6](=[O:7])[N:8]([C:9]([H:24])([H:25])[H:26])[C:11]([H:27])([H:28])[H:29])([O:2][Li:10])[O:3][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[H:39])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '32\tsigma\t15\t2; 16\tsigma\t17\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](CCC(=O)N(C)C)(c1ccccc1)[O:21]CC>>[Li+:11].CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])c1ccccc1 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)[C@@](CCC(=O)N(C)C)([O:10][Li:11])OCC>>[H:20][O:10][C@](CCC(=O)N(C)C)([c]1[cH-:23][cH:22][c:21]cc1)OCC.[Li+:11] 10,11=10,20;20,21=21,22;22,23=23
2015

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C@@:1]([C:4]([H:20])([H:21])[C:5]([H:22])([H:23])[C:6](=[O:7])[N:8]([C:9]([H:24])([H:25])[H:26])[C:11]([H:27])([H:28])[H:29])([O:2][Li:10])[O:3][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[H:39])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('5\tsigma\t6\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](CCC(=O)N(C)C)(c1ccccc1)[O:21]CC>>[Li+:11].CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])c1ccccc1 10,11=10,20;20,21=21
σ_C-C > σ^*_C-O [Li]O[C@:20](C[CH2:10][C:11](=O)N(C)C)(c1ccccc1)[O:21]CC>>[Li]O[C@@:20]1(C[CH2:10]1)c2ccccc2.CC[O-:21].CN(C)[C+:11]=O 10,11=10,20;20,21=21
2015

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C@@:1]([C:4]([H:20])([H:21])[C:5]([H:22])([H:23])[C:6](=[O:7])[N:8]([C:9]([H:24])([H:25])[H:26])[C:11]([H:27])([H:28])[H:29])([O:2][Li:10])[O:3][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[H:39])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('7\tpi\t6\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](CCC(=O)N(C)C)(c1ccccc1)[O:21]CC>>[Li+:11].CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])c1ccccc1 10,11=10,20;20,21=21
π_O=C > σ^*_C-O [Li]O[C@:20](CC[C:11](=[O:10])N(C)C)(c1ccccc1)[O:21]CC>>[Li]O[C@@:20]1(CC[C+:11]([O:10]1)N(C)C)c2ccccc2.CC[O-:21] 10,11=10,20;20,21=21
2015

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C@@:1]([C:4]([H:20])([H:21])[C:5]([H:22])([H:23])[C:6](=[O:7])[N:8]([C:9]([H:24])([H:25])[H:26])[C:11]([H:27])([H:28])[H:29])([O:2][Li:10])[O:3][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[H:39])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('7\tpi\t6\t2; 8\tsp3\tNone\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](CCC(=O)N(C)C)(c1ccccc1)[O:21]CC>>[Li+:11].CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])c1ccccc1 10,11=10,20;20,21=21
n_N > π_O=C > σ^*_C-O [Li]O[C@:20](CC[C:11](=[O:10])[N:12](C)C)(c1ccccc1)[O:21]CC>>[Li]O[C@@:20]1(CC[C:11](=[N+:12](C)C)[O:10]1)c2ccccc2.CC[O-:21] 10,11=10,20;12=11;20,21=21
2015

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C@@:1]([C:4]([H:20])([H:21])[C:5]([H:22])([H:23])[C:6](=[O:7])[N:8]([C:9]([H:24])([H:25])[H:26])[C:11]([H:27])([H:28])[H:29])([O:2][Li:10])[O:3][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[H:39])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('17\tpi\t12\t2; 13\tpi\t14\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@:20](CCC(=O)N(C)C)(c1ccccc1)[O:21]CC>>[Li+:11].CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])c1ccccc1 10,11=10,20;20,21=21
π_C-C > π_C-C > σ^*_C-O [Li]O[C@:20](CCC(=O)N(C)C)([c:11]1[cH:10]cc[cH:13][cH:12]1)[O:21]CC>>[Li]O[C@:20]([cH:10]=cc=[cH+:13])([c:11]=[cH:12])CCC(=O)N(C)C.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
2015

---

[H:10032][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10031])[H:10030])[C@@:10001]([C:10004]([H:10020])([H:10021])[C:10005]([H:10022])([H:10023])[C:10006](=[O:10007])[N:10008]([C:10009]([H:10024])([H:10025])[H:10026])[C:10011]([H:10027])([H:10028])[H:10029])([O:10002][Li:10010])[O:10003][C:10018]([H:10035])([H:10036])[C:10019]([H:10037])([H:10038])[H:10039])[H:10034])[H:10033].[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C@@:1]([C:4]([H:20])([H:21])[C:5]([H:22])([H:23])[C:6](=[O:7])[N:8]([C:9]([H:24])([H:25])[H:26])[C:11]([H:27])([H:28])[H:29])([O:2][Li:10])[O:3][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[H:39])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('10013\tpi\t10012\t2; 10001\tsigma\t10004\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li]O[C@](CCC(=O)N(C)C)(c1ccccc1)OCC.[Li:11][O:10][C@:20](CCC(=O)N(C)C)(c1ccccc1)[O:21]CC>>[Li+:11].[Li]O[C@](CCC(=O)N(C)C)(c1ccccc1)OCC.CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])c1ccccc1 10,11=10,20;20,21=21
σ_C-C > π_C:C > σ^*_C-O [Li]O[C@:12]([CH2:13]CC(=O)N(C)C)([c:11]1cccc[cH:10]1)OCC.[Li]O[C@:20](CCC(=O)N(C)C)(c1ccccc1)[O:21]CC>>[Li]O[C@:12](=[c:11]1cccc[cH:10]1[C@:20](CCC(=O)N(C)C)(c2ccccc2)O[Li])OCC.CC[O-:21].CN(C)C(=O)C[CH2+:13] 10,11=10,20;12,13=11,12;20,21=21
2017

---

[H:8][C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[O-:2].[H:1][O+:5]([H:6])[H:7]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[O-:10]>>[H:20][O:10]CC.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:10][CH2:11][O-]>>[H:20][CH3:10].[CH2+:11][O-].[OH2:21] 10,11=10,20;20,21=21
2018

---

[H:8][C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[O-:2].[H:1][O+:5]([H:6])[H:7]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tsigma\t3\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[O-:10]>>[H:20][O:10]CC.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:11][CH2:10][O-]>>[H:20][CH2:10][O-].[CH3+:11].[OH2:21] 10,11=10,20;20,21=21
2018

---

[H:40][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:39])[H:38])[C:1](=[O:2])[C:16]([H:36])([H:37])[C:15]([H:34])([H:35])[C:13](=[O:14])[N:11]([C:10]([H:28])([H:29])[H:30])[C:12]([H:31])([H:32])[H:33])[H:42])[H:41].[H:25][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:24])[H:23])[Li:6])[H:27])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '36\tsigma\t16\t2; 1\tsigma\t17\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CN(C)C(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_C-C [H:20][CH:21](CC(=O)N(C)C)[C:22](=O)[c:23]1ccccc1.[Li:11][C:10]1=CC=CC=C1>>[H:20][C:10]1=CC=CC=C1.[Li+:11].CN(C)C(=O)C[CH:21]=[C:22]=O.c1cc[c-:23]cc1 10,11=10,20;20,21=21,22;22,23=23
2021

---

[H:40][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:39])[H:38])[C:1](=[O:2])[C:16]([H:36])([H:37])[C:15]([H:34])([H:35])[C:13](=[O:14])[N:11]([C:10]([H:28])([H:29])[H:30])[C:12]([H:31])([H:32])[H:33])[H:42])[H:41].[H:25][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:24])[H:23])[Li:6])[H:27])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '21\tsigma\t22\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CN(C)C(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C:C [Li:11][C:10]1=CC=CC=C1.CN(C)C(=O)CCC(=O)c1[cH:21][cH:20]ccc1>>[Li+:11].CN(C)C(=O)CCC(=O)c1[cH-:21][cH:20](ccc1)[C:10]2=CC=CC=C2 10,11=10,20;20,21=21
2021

---

[H:40][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:39])[H:38])[C:1](=[O:2])[C:16]([H:36])([H:37])[C:15]([H:34])([H:35])[C:13](=[O:14])[N:11]([C:10]([H:28])([H:29])[H:30])[C:12]([H:31])([H:32])[H:33])[H:42])[H:41].[H:25][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:24])[H:23])[Li:6])[H:27])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('4\tpi\t3\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CN(C)C(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=O [Li]C1=CC=C[CH:10]=[CH:11]1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1>>[Li]C1=CC=C[CH:10]([CH+:11]1)[C:20](CCC(=O)N(C)C)(c2ccccc2)[O-:21] 10,11=10,20;20,21=21
2021

---

[H:40][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:39])[H:38])[C:1](=[O:2])[C:16]([H:36])([H:37])[C:15]([H:34])([H:35])[C:13](=[O:14])[N:11]([C:10]([H:28])([H:29])[H:30])[C:12]([H:31])([H:32])[H:33])[H:42])[H:41].[H:25][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:24])[H:23])[Li:6])[H:27])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2; 4\tsigma\t24\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CN(C)C(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-H > π_C=C > π^*_C=O [H:13][C:12]1=CC(=C[CH:10]=[CH:11]1)[Li].CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1>>[H+:13].[Li]C1=C[CH:10]([CH:11]=[C:12]=C1)[C:20](CCC(=O)N(C)C)(c2ccccc2)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
2021

---

[H:40][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:39])[H:38])[C:1](=[O:2])[C:16]([H:36])([H:37])[C:15]([H:34])([H:35])[C:13](=[O:14])[N:11]([C:10]([H:28])([H:29])[H:30])[C:12]([H:31])([H:32])[H:33])[H:42])[H:41].[H:25][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:24])[H:23])[Li:6])[H:27])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('9\tpi\t5\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CN(C)C(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=O [Li][C:11]1=[CH:10]C=CC=C1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1>>[Li][C+:11]1C=CC=C[CH:10]1[C:20](CCC(=O)N(C)C)(c2ccccc2)[O-:21] 10,11=10,20;20,21=21
2021

---

[H:40][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:39])[H:38])[C:1](=[O:2])[C:16]([H:36])([H:37])[C:15]([H:34])([H:35])[C:13](=[O:14])[N:11]([C:10]([H:28])([H:29])[H:30])[C:12]([H:31])([H:32])[H:33])[H:42])[H:41].[H:25][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:24])[H:23])[Li:6])[H:27])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('18\tsigma\t17\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CN(C)C(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C:C > π^*_C=O [Li]C1=CC=CC=C1.CN(C)C(=O)CC[C:20](=[O:21])[c:11]1cccc[cH:10]1>>[Li]C1=CC=CC=C1.CN(C)C(=O)CC[C:20]1([cH:10]2[c+:11]1cccc2)[O-:21] 10,11=10,20;20,21=21
2021

---

[H:40][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:39])[H:38])[C:1](=[O:2])[C:16]([H:36])([H:37])[C:15]([H:34])([H:35])[C:13](=[O:14])[N:11]([C:10]([H:28])([H:29])[H:30])[C:12]([H:31])([H:32])[H:33])[H:42])[H:41].[H:25][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:24])[H:23])[Li:6])[H:27])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('21\tpi\t20\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CN(C)C(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
π_C-C > π^*_C=O [Li]C1=CC=CC=C1.CN(C)C(=O)CC[C:20](=[O:21])c1c[cH:10][cH:11]cc1>>[Li]C1=CC=CC=C1.[cH+:11]=cc=c1c[cH:10][C:20]1(CCC(=O)N(C)C)[O-:21] 10,11=10,20;20,21=21
2021

---

[H:40][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:39])[H:38])[C:1](=[O:2])[C:16]([H:36])([H:37])[C:15]([H:34])([H:35])[C:13](=[O:14])[N:11]([C:10]([H:28])([H:29])[H:30])[C:12]([H:31])([H:32])[H:33])[H:42])[H:41].[H:25][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:24])[H:23])[Li:6])[H:27])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('22\tpi\t17\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CN(C)C(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
π_C-C > π^*_C=O [Li]C1=CC=CC=C1.CN(C)C(=O)CC[C:20](=[O:21])[c:11]1[cH:10]cccc1>>[Li]C1=CC=CC=C1.CN(C)C(=O)CC[C:20]1([cH:10]cccc[c+:11]1)[O-:21] 10,11=10,20;20,21=21
2021

---

[H:40][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:39])[H:38])[C:1](=[O:2])[C:16]([H:36])([H:37])[C:15]([H:34])([H:35])[C:13](=[O:14])[N:11]([C:10]([H:28])([H:29])[H:30])[C:12]([H:31])([H:32])[H:33])[H:42])[H:41].[H:25][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:24])[H:23])[Li:6])[H:27])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('24\tsigma\t4\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CN(C)C(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][C:11]1=CC(=CC=C1)[Li].CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1>>[H:10][C:20](CCC(=O)N(C)C)(c1ccccc1)[O-:21].[Li]C1=CC=C[C+:11]=C1 10,11=10,20;20,21=21
2021

---

[H:10040][c:10020]1[c:10021]([c:10022]([c:10017]([c:10018]([c:10019]1[H:10039])[H:10038])[C:10001](=[O:10002])[C:10016]([H:10036])([H:10037])[C:10015]([H:10034])([H:10035])[C:10013](=[O:10014])[N:10011]([C:10010]([H:10028])([H:10029])[H:10030])[C:10012]([H:10031])([H:10032])[H:10033])[H:10042])[H:10041].[H:40][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:39])[H:38])[C:1](=[O:2])[C:16]([H:36])([H:37])[C:15]([H:34])([H:35])[C:13](=[O:14])[N:11]([C:10]([H:28])([H:29])[H:30])[C:12]([H:31])([H:32])[H:33])[H:42])[H:41].[H:25][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:24])[H:23])[Li:6])[H:27])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CN(C)C(=O)CCC(=O)c1ccccc1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CN(C)C(=O)CCC(=O)c1ccccc1.CN(C)C(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
n_O > π^*_C=O [Li]C1=CC=CC=C1.CN(C)C(=O)CCC(=[O:10])c1ccccc1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1>>[Li]C1=CC=CC=C1.CN(C)C(=O)CCC(=[O+:10][C:20](CCC(=O)N(C)C)(c1ccccc1)[O-:21])c2ccccc2 10=20;20,21=21
2023

---

[H:39][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:38])[H:37])[C:4]([c:19]2[c:24]([c:23]([c:22]([c:21]([c:20]2[H:42])[H:43])[H:44])[H:45])[H:46])([C:6]([H:27])([H:28])[C:7]([H:29])([H:30])[C:8](=[O:9])[N:10]([C:11]([H:31])([H:32])[H:33])[C:12]([H:34])([H:35])[H:36])[O:3][Li:2])[H:41])[H:40].[H:1][O+:5]([H:25])[H:26]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '29\tsigma\t7\t2; 6\tsigma\t4\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C:23](c1ccccc1)(c2ccccc2)[O:10][Li:11])C(=O)N(C)C.[OH3+]>>[H:20][O:10][C-:23](c1ccccc1)c2ccccc2.[Li+:11].CN(C)C(=O)[CH:21]=[CH2:22].[OH3+] 10,11=10,20;20,21=21,22;22,23=23
2024

---

[H:39][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:38])[H:37])[C:4]([c:19]2[c:24]([c:23]([c:22]([c:21]([c:20]2[H:42])[H:43])[H:44])[H:45])[H:46])([C:6]([H:27])([H:28])[C:7]([H:29])([H:30])[C:8](=[O:9])[N:10]([C:11]([H:31])([H:32])[H:33])[C:12]([H:34])([H:35])[H:36])[O:3][Li:2])[H:41])[H:40].[H:1][O+:5]([H:25])[H:26]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '38\tsigma\t15\t2; 14\tsigma\t13\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)C(CCC(=O)N(C)C)(c2ccccc2)[O:10][Li:11].[OH3+]>>[H:20][O:10]C(CCC(=O)N(C)C)([c-:23]1[cH]cc[c:21][cH:22]1)c2ccccc2.[Li+:11].[OH3+] 10,11=10,20;20,21=21,22;22,23=23
2024

---

[H:39][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:38])[H:37])[C:4]([c:19]2[c:24]([c:23]([c:22]([c:21]([c:20]2[H:42])[H:43])[H:44])[H:45])[H:46])([C:6]([H:27])([H:28])[C:7]([H:29])([H:30])[C:8](=[O:9])[N:10]([C:11]([H:31])([H:32])[H:33])[C:12]([H:34])([H:35])[H:36])[O:3][Li:2])[H:41])[H:40].[H:1][O+:5]([H:25])[H:26]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '37\tsigma\t14\t2; 15\tsigma\t16\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1C(CCC(=O)N(C)C)(c2ccccc2)[O:10][Li:11].[OH3+]>>[H:20][O:10]C(CCC(=O)N(C)C)(c1ccccc1)c2c[cH][cH-:23][cH:22][c:21]2.[Li+:11].[OH3+] 10,11=10,20;20,21=21,22;22,23=23
2024

---

[H:39][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:38])[H:37])[C:4]([c:19]2[c:24]([c:23]([c:22]([c:21]([c:20]2[H:42])[H:43])[H:44])[H:45])[H:46])([C:6]([H:27])([H:28])[C:7]([H:29])([H:30])[C:8](=[O:9])[N:10]([C:11]([H:31])([H:32])[H:33])[C:12]([H:34])([H:35])[H:36])[O:3][Li:2])[H:41])[H:40].[H:1][O+:5]([H:25])[H:26]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '16\tsigma\t39\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-H [H:21][c:20]1ccc(cc1)C(CCC(=O)N(C)C)(c2ccccc2)[O:10][Li:11].[OH3+]>>[H-:21].[Li+:11].CN(C)C(=O)CCC1(c2cc[c:20](cc2)[O:10]1)c3ccccc3.[OH3+] 10,11=10,20;20,21=21
2024

---

[H:39][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:38])[H:37])[C:4]([c:19]2[c:24]([c:23]([c:22]([c:21]([c:20]2[H:42])[H:43])[H:44])[H:45])[H:46])([C:6]([H:27])([H:28])[C:7]([H:29])([H:30])[C:8](=[O:9])[N:10]([C:11]([H:31])([H:32])[H:33])[C:12]([H:34])([H:35])[H:36])[O:3][Li:2])[H:41])[H:40].[H:1][O+:5]([H:25])[H:26]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('24\tpi\t19\t2; 4\tsigma\t13\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][OH2+:21].[Li]O[C:12](CCC(=O)N(C)C)([c:13]1ccccc1)[c:11]2[cH:10]cccc2>>[H:20][cH:10]=cc=cc=[c:11]=[C:12](CCC(=O)N(C)C)O[Li].c1cc[c+:13]cc1.[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
2024

---

[H:39][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:38])[H:37])[C:4]([c:19]2[c:24]([c:23]([c:22]([c:21]([c:20]2[H:42])[H:43])[H:44])[H:45])[H:46])([C:6]([H:27])([H:28])[C:7]([H:29])([H:30])[C:8](=[O:9])[N:10]([C:11]([H:31])([H:32])[H:33])[C:12]([H:34])([H:35])[H:36])[O:3][Li:2])[H:41])[H:40].[H:1][O+:5]([H:25])[H:26]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('6\tsigma\t4\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[Li]O[C:11]([CH2:10]CC(=O)N(C)C)(c1ccccc1)c2ccccc2>>[H:20][CH2:10]CC(=O)N(C)C.[Li]O[C+:11](c1ccccc1)c2ccccc2.[OH2:21] 10,11=10,20;20,21=21
2024

---

[H:39][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:38])[H:37])[C:4]([c:19]2[c:24]([c:23]([c:22]([c:21]([c:20]2[H:42])[H:43])[H:44])[H:45])[H:46])([C:6]([H:27])([H:28])[C:7]([H:29])([H:30])[C:8](=[O:9])[N:10]([C:11]([H:31])([H:32])[H:33])[C:12]([H:34])([H:35])[H:36])[O:3][Li:2])[H:41])[H:40].[H:1][O+:5]([H:25])[H:26]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('15\tsigma\t16\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].[Li]OC(CCC(=O)N(C)C)(c1cc[cH:11][cH:10]c1)c2ccccc2>>[H:20][cH:10]1cc(cc[cH+:11]1)C(CCC(=O)N(C)C)(c2ccccc2)O[Li].[OH2:21] 10,11=10,20;20,21=21
2024

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C@:1]([C:4]([H:20])([H:21])[C:5]([H:22])([H:23])[C:6](=[O:7])[N:8]([C:9]([H:24])([H:25])[H:26])[C:11]([H:27])([H:28])[H:29])([O:2][Li:10])[O:3][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[H:39])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '17\tpi\t12\t2; 1\tsigma\t4\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC(=O)N(C)C)(c1ccccc1)[O:21]CC>>[Li+:11].CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])c1ccccc1 10,11=10,20;20,21=21
σ_O-Li > π^*_C-C > σ^*_C-C [Li:11][O:10][C@@:22]([CH2:23]CC(=O)N(C)C)([c:21]1[cH:20]cccc1)OCC>>[Li+:11].CCO[C@@:22]1=[c:21]cccc[cH:20][O:10]1.CN(C)C(=O)C[CH2-:23] 10,11=10,20;20,21=21,22;22,23=23
2027

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C@:1]([C:4]([H:20])([H:21])[C:5]([H:22])([H:23])[C:6](=[O:7])[N:8]([C:9]([H:24])([H:25])[H:26])[C:11]([H:27])([H:28])[H:29])([O:2][Li:10])[O:3][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[H:39])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '22\tsigma\t5\t2; 6\tpi\t7\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC(=O)N(C)C)(c1ccccc1)[O:21]CC>>[Li+:11].CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])c1ccccc1 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > π^*_C=O [H:20][CH:21](C[C@@](c1ccccc1)([O:10][Li:11])OCC)[C:22](=[O:23])N(C)C>>[H:20][O:10][C@@](C[CH:21]=[C:22](N(C)C)[O-:23])(c1ccccc1)OCC.[Li+:11] 10,11=10,20;20,21=21,22;22,23=23
2027

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C@:1]([C:4]([H:20])([H:21])[C:5]([H:22])([H:23])[C:6](=[O:7])[N:8]([C:9]([H:24])([H:25])[H:26])[C:11]([H:27])([H:28])[H:29])([O:2][Li:10])[O:3][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[H:39])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '13\tpi\t14\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC(=O)N(C)C)(c1ccccc1)[O:21]CC>>[Li+:11].CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])c1ccccc1 10,11=10,20;20,21=21
σ_O-Li > π^*_C-C [Li:11][O:10][C@@](CCC(=O)N(C)C)(c1ccc[cH:21][cH:20]1)OCC>>[Li+:11].[cH-:21]=cc=cc1[cH:20][O:10][C@]1(CCC(=O)N(C)C)OCC 10,11=10,20;20,21=21
2027

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C@:1]([C:4]([H:20])([H:21])[C:5]([H:22])([H:23])[C:6](=[O:7])[N:8]([C:9]([H:24])([H:25])[H:26])[C:11]([H:27])([H:28])[H:29])([O:2][Li:10])[O:3][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[H:39])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '31\tsigma\t14\t2; 15\tpi\t16\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC(=O)N(C)C)(c1ccccc1)[O:21]CC>>[Li+:11].CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])c1ccccc1 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)[C@](CCC(=O)N(C)C)([O:10][Li:11])OCC>>[H:20][O:10][C@@](CCC(=O)N(C)C)(c(=c[c:21]=[cH:22])c=[cH-:23])OCC.[Li+:11] 10,11=10,20;20,21=21,22;22,23=23
2027

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C@:1]([C:4]([H:20])([H:21])[C:5]([H:22])([H:23])[C:6](=[O:7])[N:8]([C:9]([H:24])([H:25])[H:26])[C:11]([H:27])([H:28])[H:29])([O:2][Li:10])[O:3][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[H:39])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '19\tsigma\t37\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC(=O)N(C)C)(c1ccccc1)[O:21]CC>>[Li+:11].CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])c1ccccc1 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-H [H:21][CH2:20]CO[C@](CCC(=O)N(C)C)(c1ccccc1)[O:10][Li:11]>>[H-:21].[Li+:11].CN(C)C(=O)CC[C@@]1(OC[CH2:20][O:10]1)c2ccccc2 10,11=10,20;20,21=21
2027

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C@:1]([C:4]([H:20])([H:21])[C:5]([H:22])([H:23])[C:6](=[O:7])[N:8]([C:9]([H:24])([H:25])[H:26])[C:11]([H:27])([H:28])[H:29])([O:2][Li:10])[O:3][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[H:39])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('8\tsigma\t6\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC(=O)N(C)C)(c1ccccc1)[O:21]CC>>[Li+:11].CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])c1ccccc1 10,11=10,20;20,21=21
σ_N-C > σ^*_C-O [Li]O[C@@:20](CC[C:11](=O)[N:10](C)C)(c1ccccc1)[O:21]CC>>[Li]O[C@:20](CC[C+:11]=O)(c1ccccc1)[N:10](C)C.CC[O-:21] 10,11=10,20;20,21=21
2027

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C@:1]([C:4]([H:20])([H:21])[C:5]([H:22])([H:23])[C:6](=[O:7])[N:8]([C:9]([H:24])([H:25])[H:26])[C:11]([H:27])([H:28])[H:29])([O:2][Li:10])[O:3][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[H:39])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('19\tsigma\t18\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC(=O)N(C)C)(c1ccccc1)[O:21]CC>>[Li+:11].CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])c1ccccc1 10,11=10,20;20,21=21
σ_C-C > σ^*_C-O [Li]O[C@@:20](CCC(=O)N(C)C)(c1ccccc1)[O:21][CH2:11][CH3:10]>>[Li]O[C@:20]([CH3:10])(CCC(=O)N(C)C)c1ccccc1.[CH2+:11][O-:21] 10,11=10,20;20,21=21
2027

---

[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C@:1]([C:4]([H:20])([H:21])[C:5]([H:22])([H:23])[C:6](=[O:7])[N:8]([C:9]([H:24])([H:25])[H:26])[C:11]([H:27])([H:28])[H:29])([O:2][Li:10])[O:3][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[H:39])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('19\tsigma\t37\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li:11][O:10][C@@:20](CCC(=O)N(C)C)(c1ccccc1)[O:21]CC>>[Li+:11].CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])c1ccccc1 10,11=10,20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10]C[O:21][C@:20](CCC(=O)N(C)C)(c1ccccc1)O[Li]>>[H+:11].[Li]O[C@@:20](CCC(=O)N(C)C)([CH2:10]C[O-:21])c1ccccc1 10,11=10,20;20,21=21
2027

---

[H:10032][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10031])[H:10030])[C@:10001]([C:10004]([H:10020])([H:10021])[C:10005]([H:10022])([H:10023])[C:10006](=[O:10007])[N:10008]([C:10009]([H:10024])([H:10025])[H:10026])[C:10011]([H:10027])([H:10028])[H:10029])([O:10002][Li:10010])[O:10003][C:10018]([H:10035])([H:10036])[C:10019]([H:10037])([H:10038])[H:10039])[H:10034])[H:10033].[H:32][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:31])[H:30])[C@:1]([C:4]([H:20])([H:21])[C:5]([H:22])([H:23])[C:6](=[O:7])[N:8]([C:9]([H:24])([H:25])[H:26])[C:11]([H:27])([H:28])[H:29])([O:2][Li:10])[O:3][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[H:39])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-O [Li]O[C@@](CCC(=O)N(C)C)(c1ccccc1)OCC.[Li:11][O:10][C@@:20](CCC(=O)N(C)C)(c1ccccc1)[O:21]CC>>[Li+:11].[Li]O[C@@](CCC(=O)N(C)C)(c1ccccc1)OCC.CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])c1ccccc1 10,11=10,20;20,21=21
σ_C-O > σ^*_C-O [Li]O[C@@:10](CCC(=O)N(C)C)(c1ccccc1)[O:11]CC.[Li]O[C@@:20](CCC(=O)N(C)C)(c1ccccc1)[O:21]CC>>[Li]O[C@@:10](CCC(=O)N(C)C)(c1ccccc1)[C@@:20](CCC(=O)N(C)C)(c2ccccc2)O[Li].CC[O-:21].CC[O+:11] 10,11=10,20;20,21=21
2029

---

[H:18][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:17])[H:16])[Li:6])[H:20])[H:19].[H:21][C:10]([H:22])([H:23])[N:11]([C:1](=[O:2])[C:13]([H:27])([H:28])[C:14]#[N:15])[C:12]([H:24])([H:25])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '11\tsigma\t1\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CN(C)[C:20](=[O:21])CC#N>>[Li+:11].CN(C)[C:20](CC#N)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_N-C [Li:11][C:10]1=CC=CC=C1.C[N:20](C)[C:21](=O)CC#N>>[Li+:11].C[N:20](C)[C:10]1=CC=CC=C1.C([C-:21]=O)C#N 10,11=10,20;20,21=21
2030

---

[H:18][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:17])[H:16])[Li:6])[H:20])[H:19].[H:21][C:10]([H:22])([H:23])[N:11]([C:1](=[O:2])[C:13]([H:27])([H:28])[C:14]#[N:15])[C:12]([H:24])([H:25])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '21\tsigma\t10\t2; 11\tsigma\t1\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CN(C)[C:20](=[O:21])CC#N>>[Li+:11].CN(C)[C:20](CC#N)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_N-C [H:20][CH2:21][N:22](C)[C:23](=O)CC#N.[Li:11][C:10]1=CC=CC=C1>>[H:20][C:10]1=CC=CC=C1.[Li+:11].C[N:22]=[CH2:21].C([C-:23]=O)C#N 10,11=10,20;20,21=21,22;22,23=23
2030

---

[H:18][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:17])[H:16])[Li:6])[H:20])[H:19].[H:21][C:10]([H:22])([H:23])[N:11]([C:1](=[O:2])[C:13]([H:27])([H:28])[C:14]#[N:15])[C:12]([H:24])([H:25])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '15\tpi\t14\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CN(C)[C:20](=[O:21])CC#N>>[Li+:11].CN(C)[C:20](CC#N)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > π^*_N#C [Li:11][C:10]1=CC=CC=C1.CN(C)C(=O)C[C:21]#[N:20]>>[Li+:11].CN(C)C(=O)C[C-:21]=[N:20][C:10]1=CC=CC=C1 10,11=10,20;20,21=21
2030

---

[H:18][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:17])[H:16])[Li:6])[H:20])[H:19].[H:21][C:10]([H:22])([H:23])[N:11]([C:1](=[O:2])[C:13]([H:27])([H:28])[C:14]#[N:15])[C:12]([H:24])([H:25])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '21\tsigma\t10\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CN(C)[C:20](=[O:21])CC#N>>[Li+:11].CN(C)[C:20](CC#N)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C [H:20][CH2:21]N(C)C(=O)CC#N.[Li:11][C:10]1=CC=CC=C1>>[H:20][C:10]1=CC=CC=C1.[Li+:11].CN([CH2-:21])C(=O)CC#N 10,11=10,20;20,21=21
2030

---

[H:18][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:17])[H:16])[Li:6])[H:20])[H:19].[H:21][C:10]([H:22])([H:23])[N:11]([C:1](=[O:2])[C:13]([H:27])([H:28])[C:14]#[N:15])[C:12]([H:24])([H:25])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('8\tsigma\t19\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CN(C)[C:20](=[O:21])CC#N>>[Li+:11].CN(C)[C:20](CC#N)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][C:10]1=CC=CC(=C1)[Li].CN(C)[C:20](=[O:21])CC#N>>[H+:11].[Li]C1=C[C:10](=CC=C1)[C:20](CC#N)(N(C)C)[O-:21] 10,11=10,20;20,21=21
2030

---

[H:18][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:17])[H:16])[Li:6])[H:20])[H:19].[H:21][C:10]([H:22])([H:23])[N:11]([C:1](=[O:2])[C:13]([H:27])([H:28])[C:14]#[N:15])[C:12]([H:24])([H:25])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsigma\t20\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CN(C)[C:20](=[O:21])CC#N>>[Li+:11].CN(C)[C:20](CC#N)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-H > π_C=C > π^*_C=O [H:13][C:12]1=C(C=C[CH:10]=[CH:11]1)[Li].CN(C)[C:20](=[O:21])CC#N>>[H+:13].[Li]C1=[C:12]=[CH:11][CH:10](C=C1)[C:20](CC#N)(N(C)C)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
2030

---

[H:18][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:17])[H:16])[Li:6])[H:20])[H:19].[H:21][C:10]([H:22])([H:23])[N:11]([C:1](=[O:2])[C:13]([H:27])([H:28])[C:14]#[N:15])[C:12]([H:24])([H:25])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('15\tpi\t14\t2; 13\tsigma\t27\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CN(C)[C:20](=[O:21])CC#N>>[Li+:11].CN(C)[C:20](CC#N)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-H > π_N#C > π^*_C=O [H:13][CH:12]([C:11]#[N:10])[C:20](=[O:21])N(C)C.[Li]C1=CC=CC=C1>>[H+:13].[Li]C1=CC=CC=C1.CN(C)[C:20]1([CH:12]=[C:11]=[N:10]1)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
2030

---

[H:18][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:17])[H:16])[Li:6])[H:20])[H:19].[H:21][C:10]([H:22])([H:23])[N:11]([C:1](=[O:2])[C:13]([H:27])([H:28])[C:14]#[N:15])[C:12]([H:24])([H:25])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('15\tsp\tNone\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CN(C)[C:20](=[O:21])CC#N>>[Li+:11].CN(C)[C:20](CC#N)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
n_N > π^*_C=O [Li]C1=CC=CC=C1.CN(C)[C:20](=[O:21])CC#[N:10]>>[Li]C1=CC=CC=C1.CN(C)[C:20]1(CC#[N+:10]1)[O-:21] 10=20;20,21=21
2030

---

[H:10018][C:10007]1=[C:10008]([C:10009](=[C:10005]([C:10003](=[C:10004]1[H:10017])[H:10016])[Li:10006])[H:10020])[H:10019].[H:18][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:17])[H:16])[Li:6])[H:20])[H:19].[H:21][C:10]([H:22])([H:23])[N:11]([C:1](=[O:2])[C:13]([H:27])([H:28])[C:14]#[N:15])[C:12]([H:24])([H:25])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10005\tsigma\t10003\t2')
σ_C-Li > π^*_C=O [Li]C1=CC=CC=C1.[Li:11][C:10]1=CC=CC=C1.CN(C)[C:20](=[O:21])CC#N>>[Li+:11].[Li]C1=CC=CC=C1.CN(C)[C:20](CC#N)([C:10]1=CC=CC=C1)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-C [Li][C:20]1=CC=CC=[CH:21]1.[Li:11][C:10]1=CC=CC=C1.CN(C)C(=O)CC#N>>[Li+:11].[Li][C:20](=CC=CC=[CH-:21])[C:10]1=CC=CC=C1.CN(C)C(=O)CC#N 10,11=10,20;20,21=21
2031

---

[H:20][c:11]1[c:12]([c:13]([c:7]([c:8]([c:9]1[H:19])[H:18])[C@:1]([C:4]([H:16])([H:17])[C:5]#[N:6])([N:3]([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28])[O:2][Li:10])[H:22])[H:21]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '11\tsigma\t9\t2')
σ_O-Li > σ^*_C-N [Li:11][O:10][C@:20](CC#N)(c1ccccc1)[N:21](C)C>>[Li+:11].C[N-:21]C.c1ccc(cc1)[C@:20](=[O:10])CC#N 10,11=10,20;20,21=21
σ_O-Li > σ^*_C:C [Li:11][O:10][C@](CC#N)(c1cc[cH:20][cH:21]c1)N(C)C>>[Li+:11].CN(C)[C@]1(c2c[cH-:21][cH:20](cc2)[O:10]1)CC#N 10,11=10,20;20,21=21
2033

---

[H:20][c:11]1[c:12]([c:13]([c:7]([c:8]([c:9]1[H:19])[H:18])[C@:1]([C:4]([H:16])([H:17])[C:5]#[N:6])([N:3]([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28])[O:2][Li:10])[H:22])[H:21]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '12\tsigma\t13\t2')
σ_O-Li > σ^*_C-N [Li:11][O:10][C@:20](CC#N)(c1ccccc1)[N:21](C)C>>[Li+:11].C[N-:21]C.c1ccc(cc1)[C@:20](=[O:10])CC#N 10,11=10,20;20,21=21
σ_O-Li > σ^*_C:C [Li:11][O:10][C@](CC#N)(c1[cH:21][cH:20]ccc1)N(C)C>>[Li+:11].CN(C)[C@]1(c2[cH-:21][cH:20](ccc2)[O:10]1)CC#N 10,11=10,20;20,21=21
2033

---

[H:20][c:11]1[c:12]([c:13]([c:7]([c:8]([c:9]1[H:19])[H:18])[C@:1]([C:4]([H:16])([H:17])[C:5]#[N:6])([N:3]([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28])[O:2][Li:10])[H:22])[H:21]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '14\tsigma\t3\t2')
σ_O-Li > σ^*_C-N [Li:11][O:10][C@:20](CC#N)(c1ccccc1)[N:21](C)C>>[Li+:11].C[N-:21]C.c1ccc(cc1)[C@:20](=[O:10])CC#N 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-N [Li:11][O:10][C@](CC#N)(c1ccccc1)[N:21]([CH3:20])C>>[Li+:11].C[N-:21][C@@](CC#N)(c1ccccc1)[O:10][CH3:20] 10,11=10,20;20,21=21
2033

---

[H:20][c:11]1[c:12]([c:13]([c:7]([c:8]([c:9]1[H:19])[H:18])[C@:1]([C:4]([H:16])([H:17])[C:5]#[N:6])([N:3]([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28])[O:2][Li:10])[H:22])[H:21]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-N [Li:11][O:10][C@:20](CC#N)(c1ccccc1)[N:21](C)C>>[Li+:11].C[N-:21]C.c1ccc(cc1)[C@:20](=[O:10])CC#N 10,11=10,20;20,21=21
π_C-C > σ^*_C-N [Li]O[C@:20](CC#N)(c1ccc[cH:10][cH:11]1)[N:21](C)C>>[Li]O[C@@:20]1([cH:10]cccc1=[cH+:11])CC#N.C[N-:21]C 10,11=10,20;20,21=21
2033

---

[H:20][c:11]1[c:12]([c:13]([c:7]([c:8]([c:9]1[H:19])[H:18])[C@:1]([C:4]([H:16])([H:17])[C:5]#[N:6])([N:3]([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28])[O:2][Li:10])[H:22])[H:21]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('13\tsigma\t12\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-N [Li:11][O:10][C@:20](CC#N)(c1ccccc1)[N:21](C)C>>[Li+:11].C[N-:21]C.c1ccc(cc1)[C@:20](=[O:10])CC#N 10,11=10,20;20,21=21
σ_C:C > σ^*_C-N [Li]O[C@:20](CC#N)(c1[cH:10][cH:11]ccc1)[N:21](C)C>>[Li]O[C@@:20]1([cH:10]2c1ccc[cH+:11]2)CC#N.C[N-:21]C 10,11=10,20;20,21=21
2033

---

[H:8][C:3]([H:9])([H:10])[N-:2][C:4]([H:11])([H:12])[H:13].[H:1][O+:5]([H:6])[H:7]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tsigma\t3\t2', '1\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][OH2+:21].C[N-:10]C>>[H:20][N:10](C)C.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][N-]C.[H:20][OH2+:21]>>[H:10][H:20].C[N-][CH2+:11].[OH2:21] 10,11=10,20;20,21=21
2036

---

[H:24][c:10]1[c:15]([c:14]([c:13]([c:12]([c:11]1[H:25])[H:26])[C:1](=[O:2])[C:16]([H:29])([H:30])[C:17]#[N:18])[H:27])[H:28].[H:21][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:20])[H:19])[Li:6])[H:23])[H:22]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '4\tsigma\t7\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)[C:20](=[O:21])CC#N>>[Li+:11].c1ccc(cc1)[C:20](CC#N)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-C [Li:11][C:10]1=CC=[CH:21][CH:20]=C1.c1ccc(cc1)C(=O)CC#N>>[Li+:11].[CH-:21]=CC=[C:10]1C=[CH:20]1.c1ccc(cc1)C(=O)CC#N 10,11=10,20;20,21=21
2039

---

[H:24][c:10]1[c:15]([c:14]([c:13]([c:12]([c:11]1[H:25])[H:26])[C:1](=[O:2])[C:16]([H:29])([H:30])[C:17]#[N:18])[H:27])[H:28].[H:21][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:20])[H:19])[Li:6])[H:23])[H:22]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '25\tsigma\t11\t2; 12\tsigma\t13\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)[C:20](=[O:21])CC#N>>[Li+:11].c1ccc(cc1)[C:20](CC#N)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)C(=O)CC#N.[Li:11][C:10]1=CC=CC=C1>>[H:20][C:10]1=CC=CC=C1.[Li+:11].c1c[c:21][cH:22][c-:23]([cH]1)C(=O)CC#N 10,11=10,20;20,21=21,22;22,23=23
2039

---

[H:24][c:10]1[c:15]([c:14]([c:13]([c:12]([c:11]1[H:25])[H:26])[C:1](=[O:2])[C:16]([H:29])([H:30])[C:17]#[N:18])[H:27])[H:28].[H:21][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:20])[H:19])[Li:6])[H:23])[H:22]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '18\tpi\t17\t2; 16\tsigma\t1\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)[C:20](=[O:21])CC#N>>[Li+:11].c1ccc(cc1)[C:20](CC#N)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > π^*_N#C > σ^*_C-C [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)[C:23](=O)[CH2:22][C:21]#[N:20]>>[Li+:11].[CH2:22]=[C:21]=[N:20][C:10]1=CC=CC=C1.c1ccc(cc1)[C-:23]=O 10,11=10,20;20,21=21,22;22,23=23
2039

---

[H:24][c:10]1[c:15]([c:14]([c:13]([c:12]([c:11]1[H:25])[H:26])[C:1](=[O:2])[C:16]([H:29])([H:30])[C:17]#[N:18])[H:27])[H:28].[H:21][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:20])[H:19])[Li:6])[H:23])[H:22]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '18\tpi\t17\t2; 16\tsigma\t29\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)[C:20](=[O:21])CC#N>>[Li+:11].c1ccc(cc1)[C:20](CC#N)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > π^*_N#C > σ^*_C-H [H:23][CH:22]([C:21]#[N:20])C(=O)c1ccccc1.[Li:11][C:10]1=CC=CC=C1>>[H-:23].[Li+:11].c1ccc(cc1)C(=O)[CH:22]=[C:21]=[N:20][C:10]2=CC=CC=C2 10,11=10,20;20,21=21,22;22,23=23
2039

---

[H:24][c:10]1[c:15]([c:14]([c:13]([c:12]([c:11]1[H:25])[H:26])[C:1](=[O:2])[C:16]([H:29])([H:30])[C:17]#[N:18])[H:27])[H:28].[H:21][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:20])[H:19])[Li:6])[H:23])[H:22]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('7\tsigma\t4\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)[C:20](=[O:21])CC#N>>[Li+:11].c1ccc(cc1)[C:20](CC#N)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [Li]C1=CC=[CH:10][CH:11]=C1.c1ccc(cc1)[C:20](=[O:21])CC#N>>[Li]C(=CC=[CH:10][C:20](CC#N)(c1ccccc1)[O-:21])C=[CH+:11] 10,11=10,20;20,21=21
2039

---

[H:24][c:10]1[c:15]([c:14]([c:13]([c:12]([c:11]1[H:25])[H:26])[C:1](=[O:2])[C:16]([H:29])([H:30])[C:17]#[N:18])[H:27])[H:28].[H:21][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:20])[H:19])[Li:6])[H:23])[H:22]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('9\tsigma\t23\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)[C:20](=[O:21])CC#N>>[Li+:11].c1ccc(cc1)[C:20](CC#N)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][C:10]1=C(C=CC=C1)[Li].c1ccc(cc1)[C:20](=[O:21])CC#N>>[H+:11].[Li]C1=[C:10](C=CC=C1)[C:20](CC#N)(c2ccccc2)[O-:21] 10,11=10,20;20,21=21
2039

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:4]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:30])[H:31])[H:32])[H:33])[H:34])([C:6]([H:23])([H:24])[C:7]#[N:8])[O:3][Li:2])[H:29])[H:28].[H:1][O+:5]([H:21])[H:22]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '8\tpi\t7\t2; 6\tsigma\t23\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CC#N)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CC#N)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > π^*_N#C > σ^*_C-H [H:23][CH:22]([C:21]#[N:20])C(c1ccccc1)(c2ccccc2)[O:10][Li:11].[OH3+]>>[H-:23].[Li+:11].c1ccc(cc1)C2([CH:22]=[C:21]=[N:20][O:10]2)c3ccccc3.[OH3+] 10,11=10,20;20,21=21,22;22,23=23
2042

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:4]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:30])[H:31])[H:32])[H:33])[H:34])([C:6]([H:23])([H:24])[C:7]#[N:8])[O:3][Li:2])[H:29])[H:28].[H:1][O+:5]([H:21])[H:22]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '25\tsigma\t10\t2; 9\tpi\t14\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CC#N)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CC#N)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[cH:23][c:22]1C(CC#N)(c2ccccc2)[O:10][Li:11].[OH3+]>>[H:20][O:10]C([c:22]=[c:21]c=cc=[cH-:23])(CC#N)c1ccccc1.[Li+:11].[OH3+] 10,11=10,20;20,21=21,22;22,23=23
2042

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:4]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:30])[H:31])[H:32])[H:33])[H:34])([C:6]([H:23])([H:24])[C:7]#[N:8])[O:3][Li:2])[H:29])[H:28].[H:1][O+:5]([H:21])[H:22]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '9\tsigma\t10\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CC#N)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CC#N)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_C:C [Li:11][O:10]C(CC#N)([c:20]1cccc[cH:21]1)c2ccccc2.[OH3+]>>[Li+:11].[cH-:21]1cccc[c:20]12C([O:10]2)(CC#N)c3ccccc3.[OH3+] 10,11=10,20;20,21=21
2042

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:4]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:30])[H:31])[H:32])[H:33])[H:34])([C:6]([H:23])([H:24])[C:7]#[N:8])[O:3][Li:2])[H:29])[H:28].[H:1][O+:5]([H:21])[H:22]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '11\tpi\t10\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CC#N)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CC#N)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > π^*_C-C [Li:11][O:10]C(CC#N)(c1ccc[cH:20][cH:21]1)c2ccccc2.[OH3+]>>[Li+:11].[cH-:21]=c1ccc[cH:20][O:10]C1(CC#N)c2ccccc2.[OH3+] 10,11=10,20;20,21=21
2042

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:4]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:30])[H:31])[H:32])[H:33])[H:34])([C:6]([H:23])([H:24])[C:7]#[N:8])[O:3][Li:2])[H:29])[H:28].[H:1][O+:5]([H:21])[H:22]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '26\tsigma\t11\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CC#N)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CC#N)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C [H:20][c:21]1cccc(c1)C(CC#N)(c2ccccc2)[O:10][Li:11].[OH3+]>>[H:20][O:10]C(CC#N)(c1ccccc1)c2ccc[c-:21]c2.[Li+:11].[OH3+] 10,11=10,20;20,21=21
2042

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:4]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:30])[H:31])[H:32])[H:33])[H:34])([C:6]([H:23])([H:24])[C:7]#[N:8])[O:3][Li:2])[H:29])[H:28].[H:1][O+:5]([H:21])[H:22]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('25\tsigma\t10\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CC#N)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CC#N)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1ccccc1C(CC#N)(c2ccccc2)O[Li].[H:20][OH2+:21]>>[H:10][H:20].[Li]OC(CC#N)(c1ccccc1)c2cccc[c+:11]2.[OH2:21] 10,11=10,20;20,21=21
2042

---

[H:20][c:11]1[c:12]([c:13]([c:7]([c:8]([c:9]1[H:19])[H:18])[C@@:1]([C:4]([H:16])([H:17])[C:5]#[N:6])([N:3]([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28])[O:2][Li:10])[H:22])[H:21]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '8\tpi\t9\t2')
σ_O-Li > σ^*_C-N [Li:11][O:10][C@@:20](CC#N)(c1ccccc1)[N:21](C)C>>[Li+:11].C[N-:21]C.c1ccc(cc1)[C@@:20](=[O:10])CC#N 10,11=10,20;20,21=21
σ_O-Li > π^*_C-C [Li:11][O:10][C@@](CC#N)(c1ccc[cH:21][cH:20]1)N(C)C>>[Li+:11].[cH-:21]=cc=cc1[cH:20][O:10][C@]1(CC#N)N(C)C 10,11=10,20;20,21=21
2045

---

[H:20][c:11]1[c:12]([c:13]([c:7]([c:8]([c:9]1[H:19])[H:18])[C@@:1]([C:4]([H:16])([H:17])[C:5]#[N:6])([N:3]([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28])[O:2][Li:10])[H:22])[H:21]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '3\tsigma\t14\t2')
σ_O-Li > σ^*_C-N [Li:11][O:10][C@@:20](CC#N)(c1ccccc1)[N:21](C)C>>[Li+:11].C[N-:21]C.c1ccc(cc1)[C@@:20](=[O:10])CC#N 10,11=10,20;20,21=21
σ_O-Li > σ^*_N-C [Li:11][O:10][C@@](CC#N)(c1ccccc1)[N:20]([CH3:21])C>>[Li+:11].[CH3-:21].C[N:20]1[C@]([O:10]1)(CC#N)c2ccccc2 10,11=10,20;20,21=21
2045

---

[H:20][c:11]1[c:12]([c:13]([c:7]([c:8]([c:9]1[H:19])[H:18])[C@@:1]([C:4]([H:16])([H:17])[C:5]#[N:6])([N:3]([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28])[O:2][Li:10])[H:22])[H:21]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '16\tsigma\t4\t2')
σ_O-Li > σ^*_C-N [Li:11][O:10][C@@:20](CC#N)(c1ccccc1)[N:21](C)C>>[Li+:11].C[N-:21]C.c1ccc(cc1)[C@@:20](=[O:10])CC#N 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C [H:20][CH:21](C#N)[C@](c1ccccc1)(N(C)C)[O:10][Li:11]>>[H:20][O:10][C@@]([CH-:21]C#N)(c1ccccc1)N(C)C.[Li+:11] 10,11=10,20;20,21=21
2045

---

[H:20][c:11]1[c:12]([c:13]([c:7]([c:8]([c:9]1[H:19])[H:18])[C@@:1]([C:4]([H:16])([H:17])[C:5]#[N:6])([N:3]([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28])[O:2][Li:10])[H:22])[H:21]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('7\tsigma\t8\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-N [Li:11][O:10][C@@:20](CC#N)(c1ccccc1)[N:21](C)C>>[Li+:11].C[N-:21]C.c1ccc(cc1)[C@@:20](=[O:10])CC#N 10,11=10,20;20,21=21
σ_C:C > σ^*_C-N [Li]O[C@@:20](CC#N)([c:10]1cccc[cH:11]1)[N:21](C)C>>[Li]O[C@@:20](=[c:10]1cccc[cH+:11]1)CC#N.C[N-:21]C 10,11=10,20;20,21=21
2045

---

[H:20][c:11]1[c:12]([c:13]([c:7]([c:8]([c:9]1[H:19])[H:18])[C@@:1]([C:4]([H:16])([H:17])[C:5]#[N:6])([N:3]([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28])[O:2][Li:10])[H:22])[H:21]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('9\tsigma\t19\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-N [Li:11][O:10][C@@:20](CC#N)(c1ccccc1)[N:21](C)C>>[Li+:11].C[N-:21]C.c1ccc(cc1)[C@@:20](=[O:10])CC#N 10,11=10,20;20,21=21
σ_C-H > σ^*_C-N [H:11][c:10]1cccc(c1)[C@@:20](CC#N)([N:21](C)C)O[Li]>>[H+:11].[Li]O[C@:20]1([c:10]2cccc1c2)CC#N.C[N-:21]C 10,11=10,20;20,21=21
2045

---

[H:20][c:11]1[c:12]([c:13]([c:7]([c:8]([c:9]1[H:19])[H:18])[C@@:1]([C:4]([H:16])([H:17])[C:5]#[N:6])([N:3]([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28])[O:2][Li:10])[H:22])[H:21]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('13\tpi\t7\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-N [Li:11][O:10][C@@:20](CC#N)(c1ccccc1)[N:21](C)C>>[Li+:11].C[N-:21]C.c1ccc(cc1)[C@@:20](=[O:10])CC#N 10,11=10,20;20,21=21
π_C-C > σ^*_C-N [Li]O[C@@:20](CC#N)([c:11]1[cH:10]cccc1)[N:21](C)C>>[Li]O[C@:20]1([cH:10]cccc[c+:11]1)CC#N.C[N-:21]C 10,11=10,20;20,21=21
2045

---

[H:20][c:11]1[c:12]([c:13]([c:7]([c:8]([c:9]1[H:19])[H:18])[C@@:1]([C:4]([H:16])([H:17])[C:5]#[N:6])([N:3]([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28])[O:2][Li:10])[H:22])[H:21]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('18\tsigma\t8\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-N [Li:11][O:10][C@@:20](CC#N)(c1ccccc1)[N:21](C)C>>[Li+:11].C[N-:21]C.c1ccc(cc1)[C@@:20](=[O:10])CC#N 10,11=10,20;20,21=21
σ_H-C > σ^*_C-N [H:10][c:11]1ccccc1[C@@:20](CC#N)([N:21](C)C)O[Li]>>[H:10][C@@:20](CC#N)(c1cccc[c+:11]1)O[Li].C[N-:21]C 10,11=10,20;20,21=21
2045

---

[H:18][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:17])[H:16])[Li:6])[H:20])[H:19].[H:21][C:10]([H:22])([H:23])[C:11](=[O:12])[C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[C:1](=[O:2])[Cl:15]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '12\tpi\t11\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[C:20](=[O:21])Cl>>[Li+:11].CC(=O)CC[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-Li > π^*_O=C [Li:11][C:10]1=CC=CC=C1.C[C:21](=[O:20])CCC(=O)Cl>>[Li+:11].C[C-:21](CCC(=O)Cl)[O:20][C:10]1=CC=CC=C1 10,11=10,20;20,21=21
2048

---

[H:18][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:17])[H:16])[Li:6])[H:20])[H:19].[H:21][C:10]([H:22])([H:23])[C:11](=[O:12])[C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[C:1](=[O:2])[Cl:15]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '2\tpi\t1\t2; 14\tsigma\t26\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[C:20](=[O:21])Cl>>[Li+:11].CC(=O)CC[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-Li > π^*_O=C > σ^*_C-H [H:23][CH:22](CC(=O)C)[C:21](=[O:20])Cl.[Li:11][C:10]1=CC=CC=C1>>[H-:23].[Li+:11].CC(=O)C[CH:22]=[C:21]([O:20][C:10]1=CC=CC=C1)Cl 10,11=10,20;20,21=21,22;22,23=23
2048

---

[H:18][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:17])[H:16])[Li:6])[H:20])[H:19].[H:21][C:10]([H:22])([H:23])[C:11](=[O:12])[C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[C:1](=[O:2])[Cl:15]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('13\tsigma\t14\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[C:20](=[O:21])Cl>>[Li+:11].CC(=O)CC[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [Li]C1=CC=CC=C1.CC(=O)[CH2:10][CH2:11][C:20](=[O:21])Cl>>[Li]C1=CC=CC=C1.CC(=O)[CH2:10][C:20]([CH2+:11])([O-:21])Cl 10,11=10,20;20,21=21
2048

---

[H:18][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:17])[H:16])[Li:6])[H:20])[H:19].[H:21][C:10]([H:22])([H:23])[C:11](=[O:12])[C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[C:1](=[O:2])[Cl:15]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('20\tsigma\t9\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[C:20](=[O:21])Cl>>[Li+:11].CC(=O)CC[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][C:11]1=C(C=CC=C1)[Li].CC(=O)CC[C:20](=[O:21])Cl>>[H:10][C:20](CCC(=O)C)([O-:21])Cl.[Li]C1=[C+:11]C=CC=C1 10,11=10,20;20,21=21
2048

---

[H:10018][C:10007]1=[C:10008]([C:10009](=[C:10005]([C:10003](=[C:10004]1[H:10017])[H:10016])[Li:10006])[H:10020])[H:10019].[H:18][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:17])[H:16])[Li:6])[H:20])[H:19].[H:21][C:10]([H:22])([H:23])[C:11](=[O:12])[C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[C:1](=[O:2])[Cl:15]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10004\tpi\t10003\t2; 10005\tpi\t10009\t2')
σ_C-Li > π^*_C=O [Li]C1=CC=CC=C1.[Li:11][C:10]1=CC=CC=C1.CC(=O)CC[C:20](=[O:21])Cl>>[Li+:11].[Li]C1=CC=CC=C1.CC(=O)CC[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-Li > π^*_C=C > π^*_C=C [Li][C:22]1=[CH:23]C=C[CH:20]=[CH:21]1.[Li:11][C:10]1=CC=CC=C1.CC(=O)CCC(=O)Cl>>[Li+:11].[Li][C:22]1=[CH:21][CH:20](C=C[CH-:23]1)[C:10]2=CC=CC=C2.CC(=O)CCC(=O)Cl 10,11=10,20;20,21=21,22;22,23=23
2049

---

[H:25][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:24])[H:23])[C@@:1]([C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])([O:2][Li:10])[Cl:3])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '5\tsigma\t4\t2')
σ_O-Li > σ^*_C-Cl [Li:11][O:10][C@:20](CCC(=O)C)(c1ccccc1)[Cl:21]>>[Li+:11].CC(=O)CC[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-C [Li:11][O:10][C@]([CH2:21][CH2:20]C(=O)C)(c1ccccc1)Cl>>[Li+:11].CC(=O)[CH2:20][O:10][C@]([CH2-:21])(c1ccccc1)Cl 10,11=10,20;20,21=21
2051

---

[H:25][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:24])[H:23])[C@@:1]([C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])([O:2][Li:10])[Cl:3])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '11\tpi\t12\t2')
σ_O-Li > σ^*_C-Cl [Li:11][O:10][C@:20](CCC(=O)C)(c1ccccc1)[Cl:21]>>[Li+:11].CC(=O)CC[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_O-Li > π^*_C-C [Li:11][O:10][C@](CCC(=O)C)(c1ccc[cH:21][cH:20]1)Cl>>[Li+:11].[cH-:21]=cc=cc1[cH:20][O:10][C@@]1(CCC(=O)C)Cl 10,11=10,20;20,21=21
2051

---

[H:25][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:24])[H:23])[C@@:1]([C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])([O:2][Li:10])[Cl:3])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '13\tpi\t14\t2')
σ_O-Li > σ^*_C-Cl [Li:11][O:10][C@:20](CCC(=O)C)(c1ccccc1)[Cl:21]>>[Li+:11].CC(=O)CC[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_O-Li > π^*_C-C [Li:11][O:10][C@](CCC(=O)C)(c1c[cH:21][cH:20]cc1)Cl>>[Li+:11].[cH-:21]=cc1cc[cH:20][O:10][C@@]1(CCC(=O)C)Cl 10,11=10,20;20,21=21
2051

---

[H:25][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:24])[H:23])[C@@:1]([C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])([O:2][Li:10])[Cl:3])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('11\tsigma\t9\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-Cl [Li:11][O:10][C@:20](CCC(=O)C)(c1ccccc1)[Cl:21]>>[Li+:11].CC(=O)CC[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_C:C > σ^*_C-Cl [Li]O[C@:20](CCC(=O)C)([c:11]1cccc[cH:10]1)[Cl:21]>>[Li]O[C@@:20]1([cH:10]2[c+:11]1cccc2)CCC(=O)C.[Cl-:21] 10,11=10,20;20,21=21
2051

---

[H:25][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:24])[H:23])[C@@:1]([C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])([O:2][Li:10])[Cl:3])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('16\tsigma\t4\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-Cl [Li:11][O:10][C@:20](CCC(=O)C)(c1ccccc1)[Cl:21]>>[Li+:11].CC(=O)CC[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH:11](CC(=O)C)[C@:20](c1ccccc1)(O[Li])[Cl:21]>>[H:10][C@:20]([CH+:11]CC(=O)C)(c1ccccc1)O[Li].[Cl-:21] 10,11=10,20;20,21=21
2051

---

[H:10025][c:10013]1[c:10014]([c:10015]([c:10009]([c:10011]([c:10012]1[H:10024])[H:10023])[C@@:10001]([C:10004]([H:10016])([H:10017])[C:10005]([H:10018])([H:10019])[C:10006](=[O:10007])[C:10008]([H:10020])([H:10021])[H:10022])([O:10002][Li:10010])[Cl:10003])[H:10027])[H:10026].[H:25][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:24])[H:23])[C@@:1]([C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])([O:2][Li:10])[Cl:3])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10004\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-Cl [Li]O[C@](CCC(=O)C)(c1ccccc1)Cl.[Li:11][O:10][C@:20](CCC(=O)C)(c1ccccc1)[Cl:21]>>[Li+:11].[Li]O[C@](CCC(=O)C)(c1ccccc1)Cl.CC(=O)CC[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_C-Cl [Li]O[C@:10]([CH2:11]CC(=O)C)(c1ccccc1)Cl.[Li]O[C@:20](CCC(=O)C)(c1ccccc1)[Cl:21]>>[Li]O[C@@:20](CCC(=O)C)(c1ccccc1)[C@:10](c2ccccc2)(O[Li])Cl.CC(=O)C[CH2+:11].[Cl-:21] 10,11=10,20;20,21=21
2053

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '3\tsigma\t21\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-H [H:21][C:20]1=CC=CC=[C:10]1[Li:11].CC(=O)CCC(=O)c1ccccc1>>[H-:21].[Li+:11].CC(=O)CCC(=O)c1ccccc1.C1=CC=[C:10]=[C:20]=C1 10,11=10,20;20,21=21
2054

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '14\tpi\t13\t2; 12\tsigma\t31\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > π^*_O=C > σ^*_C-H [H:23][CH:22](CC(=O)C)[C:21](=[O:20])c1ccccc1.[Li:11][C:10]1=CC=CC=C1>>[H-:23].[Li+:11].CC(=O)C[CH:22]=[C:21](c1ccccc1)[O:20][C:10]2=CC=CC=C2 10,11=10,20;20,21=21,22;22,23=23
2054

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '37\tsigma\t20\t2; 15\tsigma\t16\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1C(=O)CCC(=O)C.[Li:11][C:10]1=CC=CC=C1>>[H:20][C:10]1=CC=CC=C1.[Li+:11].CC(=O)CCC(=O)[c:22]1[cH-:23]ccc[c:21]1 10,11=10,20;20,21=21,22;22,23=23
2054

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '17\tpi\t16\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > π^*_C-C [Li:11][C:10]1=CC=CC=C1.CC(=O)CCC(=O)c1ccc[cH:20][cH:21]1>>[Li+:11].[cH-:21]=c(c=cc=[cH:20][C:10]1=CC=CC=C1)C(=O)CCC(=O)C 10,11=10,20;20,21=21
2054

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('4\tpi\t3\t2; 5\tsigma\t6\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > π_C=C > π^*_C=O [Li:13][C:12]1=CC=C[CH:10]=[CH:11]1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:13].C[C:20](CCC(=O)c1ccccc1)([CH:10]2C=CC=[C:12]=[CH:11]2)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
2054

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('18\tsigma\t35\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][c:10]1ccc(cc1)C(=O)CC[C:20](=[O:21])C.[Li]C1=CC=CC=C1>>[H+:11].[Li]C1=CC=CC=C1.C[C:20]1(CCC(=O)c2cc[c:10]1cc2)[O-:21] 10,11=10,20;20,21=21
2054

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('19\tpi\t18\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
π_C-C > π^*_C=O [Li]C1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1c[cH:10][cH:11]cc1>>[Li]C1=CC=CC=C1.[cH+:11]=cc=c1c[cH:10][C:20](CCC1=O)(C)[O-:21] 10,11=10,20;20,21=21
2054

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('26\tsigma\t10\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][C:20](=[O:21])CCC(=O)c1ccccc1.[Li]C1=CC=CC=C1>>[H:10][C:20]([CH2+:11])(CCC(=O)c1ccccc1)[O-:21].[Li]C1=CC=CC=C1 10,11=10,20;20,21=21
2054

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:1](=[O:2])[C:14]([H:31])([H:32])[C:13]([H:29])([H:30])[C:11](=[O:12])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('8\tsigma\t9\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CC(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [Li]C1=[CH:11][CH:10]=CC=C1.CC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li]C(=[CH+:11])C=CC=[CH:10][C:20](CCC(=O)C)(c1ccccc1)[O-:21] 10,11=10,20;20,21=21
2057

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:1](=[O:2])[C:14]([H:31])([H:32])[C:13]([H:29])([H:30])[C:11](=[O:12])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tpi\t9\t2; 8\tsigma\t24\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CC(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-H > π_C=C > π^*_C=O [H:13][C:12]1=CC=C[C:10](=[CH:11]1)[Li].CC(=O)CC[C:20](=[O:21])c1ccccc1>>[H+:13].[Li][C:10]1(C=CC=[C:12]=[CH:11]1)[C:20](CCC(=O)C)(c2ccccc2)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
2057

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:1](=[O:2])[C:14]([H:31])([H:32])[C:13]([H:29])([H:30])[C:11](=[O:12])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('16\tsigma\t15\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CC(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C:C > π^*_C=O [Li]C1=CC=CC=C1.CC(=O)CC[C:20](=[O:21])[c:11]1cccc[cH:10]1>>[Li]C1=CC=CC=C1.CC(=O)CC[C:20]1([cH:10]2[c+:11]1cccc2)[O-:21] 10,11=10,20;20,21=21
2057

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:1](=[O:2])[C:14]([H:31])([H:32])[C:13]([H:29])([H:30])[C:11](=[O:12])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('20\tpi\t15\t2; 16\tpi\t17\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CC(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
π_C-C > π_C-C > π^*_C=O [Li]C1=CC=CC=C1.CC(=O)CC[C:20](=[O:21])[c:11]1[cH:10]cc[cH:13][cH:12]1>>[Li]C1=CC=CC=C1.[cH:12]=[c:11][C:20]([cH:10]=cc=[cH+:13])(CCC(=O)C)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
2057

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:1](=[O:2])[C:14]([H:31])([H:32])[C:13]([H:29])([H:30])[C:11](=[O:12])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('21\tsigma\t3\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CC(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][C:11]1=CC=CC=C1[Li].CC(=O)CC[C:20](=[O:21])c1ccccc1>>[H:10][C:20](CCC(=O)C)(c1ccccc1)[O-:21].[Li]C1=CC=CC=[C+:11]1 10,11=10,20;20,21=21
2057

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '3\tpi\t4\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > π^*_C=C [Li:11][C:10]1=CC=C[CH:21]=[CH:20]1.CC(=O)CCC(=O)c1ccccc1>>[Li+:11].CC(=O)CCC(=O)c1ccccc1.[CH-:21]1C=CC=[C:10]=[CH:20]1 10,11=10,20;20,21=21
2059

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '7\tpi\t8\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > π^*_C=C [Li:11][C:10]1=C[CH:21]=[CH:20]C=C1.CC(=O)CCC(=O)c1ccccc1>>[Li+:11].CC(=O)CCC(=O)c1ccccc1.[CH-:21]1C=[C:10]2[CH:20]1C=C2 10,11=10,20;20,21=21
2059

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '12\tsigma\t13\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-C [Li:11][C:10]1=CC=CC=C1.CC(=O)C[CH2:20][C:21](=O)c1ccccc1>>[Li+:11].CC(=O)C[CH2:20][C:10]1=CC=CC=C1.c1ccc(cc1)[C-:21]=O 10,11=10,20;20,21=21
2059

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '29\tsigma\t11\t2; 12\tsigma\t13\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C:23](=O)c1ccccc1)C(=O)C.[Li:11][C:10]1=CC=CC=C1>>[H:20][C:10]1=CC=CC=C1.[Li+:11].CC(=O)[CH:21]=[CH2:22].c1ccc(cc1)[C-:23]=O 10,11=10,20;20,21=21,22;22,23=23
2059

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '17\tsigma\t18\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C:C [Li:11][C:10]1=CC=CC=C1.CC(=O)CCC(=O)c1cc[cH:21][cH:20]c1>>[Li+:11].CC(=O)CCC(=O)c1cc[cH-:21][cH:20](c1)[C:10]2=CC=CC=C2 10,11=10,20;20,21=21
2059

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '18\tpi\t19\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > π^*_C-C [Li:11][C:10]1=CC=CC=C1.CC(=O)CCC(=O)c1c[cH:21][cH:20]cc1>>[Li+:11].[cH-:21]=cc(=cc=[cH:20][C:10]1=CC=CC=C1)C(=O)CCC(=O)C 10,11=10,20;20,21=21
2059

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('6\tsigma\t5\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_Li-C > π^*_C=O [Li:10][C:11]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li:10][C:20](C)(CCC(=O)c1ccccc1)[O-:21].C1=CC=[C+:11]C=C1 10,11=10,20;20,21=21
2059

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('9\tpi\t5\t2; 3\tsigma\t21\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-H > π_C=C > π^*_C=O [H:13][C:12]1=CC=C[CH:10]=[C:11]1[Li].C[C:20](=[O:21])CCC(=O)c1ccccc1>>[H+:13].[Li][C:11]1=[C:12]=CC=C[CH:10]1[C:20](C)(CCC(=O)c2ccccc2)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
2059

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('7\tsigma\t4\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [Li]C1=CC=[CH:10][CH:11]=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li]C(=CC=[CH:10][C:20](C)(CCC(=O)c1ccccc1)[O-:21])C=[CH+:11] 10,11=10,20;20,21=21
2059

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=O [Li]C1=C[CH:10]=[CH:11]C=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li]C1=C[CH:10]([CH+:11]C=C1)[C:20](C)(CCC(=O)c2ccccc2)[O-:21] 10,11=10,20;20,21=21
2059

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tpi\t5\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
π_C=C > π_C=C > π^*_C=O [Li][C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li][C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[C:20](C)(CCC(=O)c2ccccc2)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
2059

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('11\tsigma\t12\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [Li]C1=CC=CC=C1.C[C:20](=[O:21])[CH2:10][CH2:11]C(=O)c1ccccc1>>[Li]C1=CC=CC=C1.C[C:20](=[CH2:10])[O-:21].[CH2+:11]C(=O)c1ccccc1 10,11=10,20;20,21=21
2059

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:13](=[O:14])[C:12]([H:31])([H:32])[C:11]([H:29])([H:30])[C:1](=[O:2])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:10023][C:10007]1=[C:10008]([C:10009](=[C:10005]([C:10003](=[C:10004]1[H:10022])[H:10021])[Li:10006])[H:10025])[H:10024].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10021\tsigma\t10003\t2; 10005\tpi\t10009\t2')
σ_C-Li > π^*_C=O [Li]C1=CC=CC=C1.[Li:11][C:10]1=CC=CC=C1.C[C:20](=[O:21])CCC(=O)c1ccccc1>>[Li+:11].[Li]C1=CC=CC=C1.C[C:20](CCC(=O)c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=C[CH:23]=[C:22]1[Li].[Li:11][C:10]1=CC=CC=C1.CC(=O)CCC(=O)c1ccccc1>>[H:20][C:10]1=CC=CC=C1.[Li+:11].[Li][C:22]1=[C:21]=CC=C[CH-:23]1.CC(=O)CCC(=O)c1ccccc1 10,11=10,20;20,21=21,22;22,23=23
2060

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:1](=[O:2])[C:14]([H:31])([H:32])[C:13]([H:29])([H:30])[C:11](=[O:12])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('6\tsigma\t5\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CC(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_Li-C > π^*_C=O [Li:10][C:11]1=CC=CC=C1.CC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li:10][C:20](CCC(=O)C)(c1ccccc1)[O-:21].C1=CC=[C+:11]C=C1 10,11=10,20;20,21=21
2062

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:1](=[O:2])[C:14]([H:31])([H:32])[C:13]([H:29])([H:30])[C:11](=[O:12])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('12\tpi\t11\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CC(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
π_O=C > π^*_C=O [Li]C1=CC=CC=C1.C[C:11](=[O:10])CC[C:20](=[O:21])c1ccccc1>>[Li]C1=CC=CC=C1.C[C+:11]1CC[C:20]([O:10]1)(c2ccccc2)[O-:21] 10,11=10,20;20,21=21
2062

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:1](=[O:2])[C:14]([H:31])([H:32])[C:13]([H:29])([H:30])[C:11](=[O:12])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('20\tpi\t15\t2; 16\tpi\t17\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CC(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
π_C-C > π_C-C > π^*_C=O [Li]C1=CC=CC=C1.CC(=O)CC[C:20](=[O:21])[c:11]1[cH:10]cc[cH:13][cH:12]1>>[Li]C1=CC=CC=C1.[cH:12]=[c:11][C:20]([cH:10]=cc=[cH+:13])(CCC(=O)C)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
2062

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:1](=[O:2])[C:14]([H:31])([H:32])[C:13]([H:29])([H:30])[C:11](=[O:12])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('19\tsigma\t20\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CC(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C:C > π^*_C=O [Li]C1=CC=CC=C1.CC(=O)CC[C:20](=[O:21])c1[cH:11][cH:10]ccc1>>[Li]C1=CC=CC=C1.CC(=O)CC[C:20]1([cH:10]2cccc1[cH+:11]2)[O-:21] 10,11=10,20;20,21=21
2062

---

[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:1](=[O:2])[C:14]([H:31])([H:32])[C:13]([H:29])([H:30])[C:11](=[O:12])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('24\tsigma\t8\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CC(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][C:11]1=CC=CC(=C1)[Li].CC(=O)CC[C:20](=[O:21])c1ccccc1>>[H:10][C:20](CCC(=O)C)(c1ccccc1)[O-:21].[Li]C1=C[C+:11]=CC=C1 10,11=10,20;20,21=21
2062

---

[H:10035][c:10018]1[c:10019]([c:10020]([c:10015]([c:10016]([c:10017]1[H:10034])[H:10033])[C:10001](=[O:10002])[C:10014]([H:10031])([H:10032])[C:10013]([H:10029])([H:10030])[C:10011](=[O:10012])[C:10010]([H:10026])([H:10027])[H:10028])[H:10037])[H:10036].[H:35][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:34])[H:33])[C:1](=[O:2])[C:14]([H:31])([H:32])[C:13]([H:29])([H:30])[C:11](=[O:12])[C:10]([H:26])([H:27])[H:28])[H:37])[H:36].[H:23][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:22])[H:21])[Li:6])[H:25])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CC(=O)CCC(=O)c1ccccc1.CC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CC(=O)CCC(=O)c1ccccc1.CC(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
n_O > π^*_C=O [Li]C1=CC=CC=C1.CC(=O)CCC(=[O:10])c1ccccc1.CC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li]C1=CC=CC=C1.CC(=O)CCC(=[O+:10][C:20](CCC(=O)C)(c1ccccc1)[O-:21])c2ccccc2 10=20;20,21=21
2063

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:9](=[O:10])[C:8]([H:30])([H:31])[C:7]([H:28])([H:29])[C@@:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[H:27])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '30\tsigma\t8\t2; 9\tsigma\t11\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@](C)(CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@](C)(CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C-C [H:20][CH:21](C[C@](C)(c1ccccc1)[O:10][Li:11])[C:22](=O)[c:23]2ccccc2.[OH3+]>>[H:20][O:10][C@](C)(C[CH:21]=[C:22]=O)c1ccccc1.[Li+:11].c1cc[c-:23]cc1.[OH3+] 10,11=10,20;20,21=21,22;22,23=23
2064

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:9](=[O:10])[C:8]([H:30])([H:31])[C:7]([H:28])([H:29])[C@@:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[H:27])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '16\tpi\t11\t2; 12\tpi\t13\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@](C)(CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@](C)(CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > π^*_C-C > π^*_C-C [Li:11][O:10][C@](C)(CCC(=O)[c:21]1[cH:20]cc[cH:23][cH:22]1)c2ccccc2.[OH3+]>>[Li+:11].[cH-:23]=cc=[cH:20][O:10][C@](C)(CCC(=O)[c:21]=[cH:22])c1ccccc1.[OH3+] 10,11=10,20;20,21=21,22;22,23=23
2064

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:9](=[O:10])[C:8]([H:30])([H:31])[C:7]([H:28])([H:29])[C@@:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[H:27])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '14\tsigma\t34\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@](C)(CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@](C)(CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-H [H:21][c:20]1ccc(cc1)C(=O)CC[C@](C)(c2ccccc2)[O:10][Li:11].[OH3+]>>[H-:21].[Li+:11].C[C@@]1(CCC(=O)c2cc[c:20](cc2)[O:10]1)c3ccccc3.[OH3+] 10,11=10,20;20,21=21
2064

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:9](=[O:10])[C:8]([H:30])([H:31])[C:7]([H:28])([H:29])[C@@:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[H:27])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('22\tpi\t17\t2; 4\tsigma\t6\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@](C)(CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@](C)(CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][OH2+:21].[Li]O[C@:12]([CH3:13])(CCC(=O)c1ccccc1)[c:11]2[cH:10]cccc2>>[H:20][cH:10]=cc=cc=[c:11]=[C@:12](CCC(=O)c1ccccc1)O[Li].[CH3+:13].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
2064

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:9](=[O:10])[C:8]([H:30])([H:31])[C:7]([H:28])([H:29])[C@@:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[H:27])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('6\tsigma\t4\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@](C)(CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@](C)(CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[Li]O[C@:11]([CH3:10])(CCC(=O)c1ccccc1)c2ccccc2>>[H:20][CH3:10].[Li]O[C@@+:11](CCC(=O)c1ccccc1)c2ccccc2.[OH2:21] 10,11=10,20;20,21=21
2064

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:9](=[O:10])[C:8]([H:30])([H:31])[C:7]([H:28])([H:29])[C@@:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[H:27])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('10\tsp2\tNone\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@](C)(CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@](C)(CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].[Li]O[C@](C)(CCC(=[O:10])c1ccccc1)c2ccccc2>>[H:20][O+:10]=C(CC[C@](C)(c1ccccc1)O[Li])c2ccccc2.[OH2:21] 10=20;20,21=21
2064

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:9](=[O:10])[C:8]([H:30])([H:31])[C:7]([H:28])([H:29])[C@@:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[H:27])[O:3][Li:2])[H:36])[H:35].[H:10001][O+:10005]([H:10023])[H:10024].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@](C)(CCC(=O)c1ccccc1)c2ccccc2.[OH3+]>>[H:20][O:10][C@](C)(CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH3+].[OH2:21] 10,11=10,20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].[Li]O[C@](C)(CCC(=O)c1ccccc1)c2ccccc2.[OH3+:10]>>[H:20][OH3+2:10].[Li]O[C@](C)(CCC(=O)c1ccccc1)c2ccccc2.[OH2:21] 10=20;20,21=21
2066

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:9](=[O:10])[C:8]([H:30])([H:31])[C:7]([H:28])([H:29])[C@:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[H:27])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '15\tsigma\t16\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@](C)(CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@@](C)(CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_C:C [Li:11][O:10][C@@](C)(CCC(=O)c1[cH:21][cH:20]ccc1)c2ccccc2.[OH3+]>>[Li+:11].C[C@]1(CCC(=O)c2[cH-:21][cH:20](ccc2)[O:10]1)c3ccccc3.[OH3+] 10,11=10,20;20,21=21
2067

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:9](=[O:10])[C:8]([H:30])([H:31])[C:7]([H:28])([H:29])[C@:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[H:27])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '19\tpi\t18\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@](C)(CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@@](C)(CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > π^*_C-C [Li:11][O:10][C@@](C)(CCC(=O)c1ccccc1)c2ccc[cH:20][cH:21]2.[OH3+]>>[Li+:11].[cH-:21]=c1ccc[cH:20][O:10][C@@]1(C)CCC(=O)c2ccccc2.[OH3+] 10,11=10,20;20,21=21
2067

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:9](=[O:10])[C:8]([H:30])([H:31])[C:7]([H:28])([H:29])[C@:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[H:27])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '19\tsigma\t38\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@](C)(CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@@](C)(CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-H [H:21][c:20]1cccc(c1)[C@](C)(CCC(=O)c2ccccc2)[O:10][Li:11].[OH3+]>>[H-:21].[Li+:11].C[C@@]1(c2ccc[c:20](c2)[O:10]1)CCC(=O)c3ccccc3.[OH3+] 10,11=10,20;20,21=21
2067

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:9](=[O:10])[C:8]([H:30])([H:31])[C:7]([H:28])([H:29])[C@:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[H:27])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '40\tsigma\t21\t2; 22\tpi\t17\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@](C)(CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@@](C)(CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[c:23]([cH:22]1)[C@](C)(CCC(=O)c2ccccc2)[O:10][Li:11].[OH3+]>>[H:20][O:10][C@](C)([c-:23]=cc=c[c:21]=[cH:22])CCC(=O)c1ccccc1.[Li+:11].[OH3+] 10,11=10,20;20,21=21,22;22,23=23
2067

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:9](=[O:10])[C:8]([H:30])([H:31])[C:7]([H:28])([H:29])[C@:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[H:27])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('16\tpi\t11\t2; 9\tsigma\t8\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@](C)(CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@@](C)(CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][OH2+:21].[Li]O[C@@](C)(C[CH2:13][C:12](=O)[c:11]1[cH:10]cccc1)c2ccccc2>>[H:20][cH:10]=cc=cc=[c:11]=[C:12]=O.[Li]O[C@@](C)(C[CH2+:13])c1ccccc1.[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
2067

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:9](=[O:10])[C:8]([H:30])([H:31])[C:7]([H:28])([H:29])[C@:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[H:27])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('16\tpi\t11\t2; 12\tpi\t13\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@](C)(CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@@](C)(CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
π_C-C > π_C-C > σ^*_H-O [H:20][OH2+:21].[Li]O[C@@](C)(CCC(=O)[c:11]1[cH:10]cc[cH:13][cH:12]1)c2ccccc2>>[H:20][cH:10]=cc=[cH+:13].[Li]O[C@@](C)(CCC(=O)[c:11]=[cH:12])c1ccccc1.[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
2067

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:9](=[O:10])[C:8]([H:30])([H:31])[C:7]([H:28])([H:29])[C@:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[H:27])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('20\tsigma\t19\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@](C)(CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@@](C)(CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].[Li]O[C@@](C)(CCC(=O)c1ccccc1)c2cc[cH:10][cH:11]c2>>[H:20][cH:10]1ccc(c[cH+:11]1)[C@](C)(CCC(=O)c2ccccc2)O[Li].[OH2:21] 10,11=10,20;20,21=21
2067

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:9](=[O:10])[C:8]([H:30])([H:31])[C:7]([H:28])([H:29])[C@:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[H:27])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('21\tpi\t20\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@](C)(CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@@](C)(CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
π_C-C > σ^*_H-O [H:20][OH2+:21].[Li]O[C@@](C)(CCC(=O)c1ccccc1)c2c[cH:10][cH:11]cc2>>[H:20][cH:10]=cc(=cc=[cH+:11])[C@](C)(CCC(=O)c1ccccc1)O[Li].[OH2:21] 10,11=10,20;20,21=21
2067

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:9](=[O:10])[C:8]([H:30])([H:31])[C:7]([H:28])([H:29])[C@:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[H:27])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('30\tsigma\t8\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10][C@@](C)(CCC(=O)c1ccccc1)c2ccccc2>>[H:20][O:10][C@@](C)(CCC(=O)c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C[C@@](C)(c1ccccc1)O[Li])C(=O)c2ccccc2.[H:20][OH2+:21]>>[H:10][H:20].[Li]O[C@@](C)(C[CH+:11]C(=O)c1ccccc1)c2ccccc2.[OH2:21] 10,11=10,20;20,21=21
2067

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[C:8](=[O:9])[C:10]([H:29])([H:30])[H:31])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '22\tpi\t17\t2; 4\tsigma\t11\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > π^*_C-C > σ^*_C-C [Li:11][O:10][C:22](CCC(=O)C)([c:23]1ccccc1)[c:21]2[cH:20]cccc2.[OH3+]>>[Li+:11].CC(=O)CC[C:22]1=[c:21]cccc[cH:20][O:10]1.c1cc[c-:23]cc1.[OH3+] 10,11=10,20;20,21=21,22;22,23=23
2070

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[C:8](=[O:9])[C:10]([H:29])([H:30])[H:31])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '6\tsigma\t25\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-H [H:21][CH:20](CC(=O)C)C(c1ccccc1)(c2ccccc2)[O:10][Li:11].[OH3+]>>[H-:21].[Li+:11].CC(=O)C[CH:20]1C([O:10]1)(c2ccccc2)c3ccccc3.[OH3+] 10,11=10,20;20,21=21
2070

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[C:8](=[O:9])[C:10]([H:29])([H:30])[H:31])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '25\tsigma\t6\t2; 7\tsigma\t8\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C:23](=O)C)C(c1ccccc1)(c2ccccc2)[O:10][Li:11].[OH3+]>>[H:20][O:10]C([CH:21]=[CH2:22])(c1ccccc1)c2ccccc2.[Li+:11].C[C-:23]=O.[OH3+] 10,11=10,20;20,21=21,22;22,23=23
2070

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[C:8](=[O:9])[C:10]([H:29])([H:30])[H:31])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '11\tsigma\t12\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_C:C [Li:11][O:10]C(CCC(=O)C)([c:20]1cccc[cH:21]1)c2ccccc2.[OH3+]>>[Li+:11].CC(=O)CCC1([c:20]2([cH-:21]cccc2)[O:10]1)c3ccccc3.[OH3+] 10,11=10,20;20,21=21
2070

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[C:8](=[O:9])[C:10]([H:29])([H:30])[H:31])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '35\tsigma\t15\t2; 14\tsigma\t13\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)C(CCC(=O)C)(c2ccccc2)[O:10][Li:11].[OH3+]>>[H:20][O:10]C(CCC(=O)C)(c1c[cH-:23][cH:22][c:21]c1)c2ccccc2.[Li+:11].[OH3+] 10,11=10,20;20,21=21,22;22,23=23
2070

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[C:8](=[O:9])[C:10]([H:29])([H:30])[H:31])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('4\tsigma\t11\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[Li]O[C:10](CCC(=O)C)([c:11]1ccccc1)c2ccccc2>>[H:20][C:10](CCC(=O)C)(c1ccccc1)O[Li].c1cc[c+:11]cc1.[OH2:21] 10,11=10,20;20,21=21
2070

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[C:8](=[O:9])[C:10]([H:29])([H:30])[H:31])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('11\tsigma\t4\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[Li]O[C:11](CCC(=O)C)([c:10]1ccccc1)c2ccccc2>>[H:20][c:10]1ccccc1.[Li]O[C+:11](CCC(=O)C)c1ccccc1.[OH2:21] 10,11=10,20;20,21=21
2070

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[C:8](=[O:9])[C:10]([H:29])([H:30])[H:31])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('11\tsigma\t12\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].[Li]OC(CCC(=O)C)([c:10]1cccc[cH:11]1)c2ccccc2>>[H:20][c:10]1(cccc[cH+:11]1)C(CCC(=O)C)(c2ccccc2)O[Li].[OH2:21] 10,11=10,20;20,21=21
2070

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[C:8](=[O:9])[C:10]([H:29])([H:30])[H:31])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('14\tsigma\t13\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].[Li]OC(CCC(=O)C)(c1cc[cH:10][cH:11]c1)c2ccccc2>>[H:20][cH:10]1ccc(c[cH+:11]1)C(CCC(=O)C)(c2ccccc2)O[Li].[OH2:21] 10,11=10,20;20,21=21
2070

---

[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[C:8](=[O:9])[C:10]([H:29])([H:30])[H:31])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('25\tsigma\t6\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](CC(=O)C)C(c1ccccc1)(c2ccccc2)O[Li].[H:20][OH2+:21]>>[H:10][H:20].[Li]OC([CH+:11]CC(=O)C)(c1ccccc1)c2ccccc2.[OH2:21] 10,11=10,20;20,21=21
2070

---

[H:10034][c:10014]1[c:10015]([c:10016]([c:10011]([c:10012]([c:10013]1[H:10033])[H:10032])[C:10004]([c:10017]2[c:10022]([c:10021]([c:10020]([c:10019]([c:10018]2[H:10037])[H:10038])[H:10039])[H:10040])[H:10041])([C:10006]([H:10025])([H:10026])[C:10007]([H:10027])([H:10028])[C:10008](=[O:10009])[C:10010]([H:10029])([H:10030])[H:10031])[O:10003][Li:10002])[H:10036])[H:10035].[H:34][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:33])[H:32])[C:4]([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:37])[H:38])[H:39])[H:40])[H:41])([C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[C:8](=[O:9])[C:10]([H:29])([H:30])[H:31])[O:3][Li:2])[H:36])[H:35].[H:1][O+:5]([H:23])[H:24]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10003\tsigma\t10002\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li]OC(CCC(=O)C)(c1ccccc1)c2ccccc2.[Li:11][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2.[Li+:11].[Li]OC(CCC(=O)C)(c1ccccc1)c2ccccc2.[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_O-Li [Li:21][O:20]C(CCC(=O)C)(c1ccccc1)c2ccccc2.[Li:11][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2.[OH3+]>>[Li-:21].[Li+:11].CC(=O)CCC(c1ccccc1)(c2ccccc2)[O:20][O:10]C(CCC(=O)C)(c3ccccc3)c4ccccc4.[OH3+] 10,11=10,20;20,21=21
2071

---

[H:25][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:24])[H:23])[C@:1]([C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])([O:2][Li:10])[Cl:3])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '7\tpi\t6\t2; 5\tsigma\t4\t2')
σ_O-Li > σ^*_C-Cl [Li:11][O:10][C@@:20](CCC(=O)C)(c1ccccc1)[Cl:21]>>[Li+:11].CC(=O)CC[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_O-Li > π^*_O=C > σ^*_C-C [Li:11][O:10][C@@]([CH2:23][CH2:22][C:21](=[O:20])C)(c1ccccc1)Cl>>[Li+:11].C[C:21](=[CH2:22])[O:20][O:10][C@@]([CH2-:23])(c1ccccc1)Cl 10,11=10,20;20,21=21,22;22,23=23
2073

---

[H:25][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:24])[H:23])[C@:1]([C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])([O:2][Li:10])[Cl:3])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '6\tpi\t7\t2')
σ_O-Li > σ^*_C-Cl [Li:11][O:10][C@@:20](CCC(=O)C)(c1ccccc1)[Cl:21]>>[Li+:11].CC(=O)CC[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_O-Li > π^*_C=O [Li:11][O:10][C@@](CC[C:20](=[O:21])C)(c1ccccc1)Cl>>[Li+:11].C[C:20]1(CC[C@]([O:10]1)(c2ccccc2)Cl)[O-:21] 10,11=10,20;20,21=21
2073

---

[H:25][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:24])[H:23])[C@:1]([C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6](=[O:7])[C:8]([H:20])([H:21])[H:22])([O:2][Li:10])[Cl:3])[H:27])[H:26]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('15\tsigma\t14\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-Cl [Li:11][O:10][C@@:20](CCC(=O)C)(c1ccccc1)[Cl:21]>>[Li+:11].CC(=O)CC[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_C:C > σ^*_C-Cl [Li]O[C@@:20](CCC(=O)C)(c1[cH:10][cH:11]ccc1)[Cl:21]>>[Li]O[C@:20]1([cH:10]2c1ccc[cH+:11]2)CCC(=O)C.[Cl-:21] 10,11=10,20;20,21=21
2073

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:23][C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[O:12][C:13](=[O:14])[C:15]([H:28])([H:29])[C:16]([H:30])([H:31])[C:1](=[O:2])[Cl:17]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '11\tsigma\t26\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])Cl>>[Li+:11].CCOC(=O)CC[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-H [H:21][CH:20](C)OC(=O)CCC(=O)Cl.[Li:11][C:10]1=CC=CC=C1>>[H-:21].[Li+:11].C[CH:20]([C:10]1=CC=CC=C1)OC(=O)CCC(=O)Cl 10,11=10,20;20,21=21
2076

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:23][C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[O:12][C:13](=[O:14])[C:15]([H:28])([H:29])[C:16]([H:30])([H:31])[C:1](=[O:2])[Cl:17]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '28\tsigma\t15\t2; 13\tsigma\t12\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])Cl>>[Li+:11].CCOC(=O)CC[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_C-O [H:20][CH:21](CC(=O)Cl)[C:22](=O)[O:23]CC.[Li:11][C:10]1=CC=CC=C1>>[H:20][C:10]1=CC=CC=C1.[Li+:11].CC[O-:23].C([CH:21]=[C:22]=O)C(=O)Cl 10,11=10,20;20,21=21,22;22,23=23
2076

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:23][C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[O:12][C:13](=[O:14])[C:15]([H:28])([H:29])[C:16]([H:30])([H:31])[C:1](=[O:2])[Cl:17]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '28\tsigma\t15\t2; 13\tpi\t14\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])Cl>>[Li+:11].CCOC(=O)CC[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > π^*_C=O [H:20][CH:21](CC(=O)Cl)[C:22](=[O:23])OCC.[Li:11][C:10]1=CC=CC=C1>>[H:20][C:10]1=CC=CC=C1.[Li+:11].CCO[C:22](=[CH:21]CC(=O)Cl)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
2076

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:23][C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[O:12][C:13](=[O:14])[C:15]([H:28])([H:29])[C:16]([H:30])([H:31])[C:1](=[O:2])[Cl:17]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('4\tsigma\t19\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])Cl>>[Li+:11].CCOC(=O)CC[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][C:10]1=CC(=CC=C1)[Li].CCOC(=O)CC[C:20](=[O:21])Cl>>[H+:11].[Li]C1=CC=C[C:10](=C1)[C:20](CCC(=O)OCC)([O-:21])Cl 10,11=10,20;20,21=21
2076

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:23][C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[O:12][C:13](=[O:14])[C:15]([H:28])([H:29])[C:16]([H:30])([H:31])[C:1](=[O:2])[Cl:17]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('9\tsigma\t22\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])Cl>>[Li+:11].CCOC(=O)CC[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][C:10]1=C(C=CC=C1)[Li].CCOC(=O)CC[C:20](=[O:21])Cl>>[H+:11].[Li]C1=[C:10](C=CC=C1)[C:20](CCC(=O)OCC)([O-:21])Cl 10,11=10,20;20,21=21
2076

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:23][C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[O:12][C:13](=[O:14])[C:15]([H:28])([H:29])[C:16]([H:30])([H:31])[C:1](=[O:2])[Cl:17]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('14\tpi\t13\t2; 15\tsigma\t16\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])Cl>>[Li+:11].CCOC(=O)CC[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-C > π_O=C > π^*_C=O [Li]C1=CC=CC=C1.CCO[C:11](=[O:10])[CH2:12][CH2:13][C:20](=[O:21])Cl>>[Li]C1=CC=CC=C1.CCO[C:11](=[CH2:12])[O:10][C:20]([CH2+:13])([O-:21])Cl 10,11=10,20;12,13=11,12;20,21=21
2076

---

[H:20][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:19])[H:18])[Li:6])[H:22])[H:21].[H:23][C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[O:12][C:13](=[O:14])[C:15]([H:28])([H:29])[C:16]([H:30])([H:31])[C:1](=[O:2])[Cl:17]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('19\tsigma\t4\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])Cl>>[Li+:11].CCOC(=O)CC[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][C:11]1=CC(=CC=C1)[Li].CCOC(=O)CC[C:20](=[O:21])Cl>>[H:10][C:20](CCC(=O)OCC)([O-:21])Cl.[Li]C1=CC=C[C+:11]=C1 10,11=10,20;20,21=21
2076

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C@@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])([O:2][Li:10])[Cl:3])[H:31])[H:30]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '28\tsigma\t14\t2; 15\tpi\t16\t2')
σ_O-Li > σ^*_C-Cl [Li:11][O:10][C@:20](CCC(=O)OCC)(c1ccccc1)[Cl:21]>>[Li+:11].CCOC(=O)CC[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)[C@@](CCC(=O)OCC)([O:10][Li:11])Cl>>[H:20][O:10][C@](CCC(=O)OCC)(c(=c[c:21]=[cH:22])c=[cH-:23])Cl.[Li+:11] 10,11=10,20;20,21=21,22;22,23=23
2079

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C@@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])([O:2][Li:10])[Cl:3])[H:31])[H:30]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('11\tsigma\t24\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-Cl [Li:11][O:10][C@:20](CCC(=O)OCC)(c1ccccc1)[Cl:21]>>[Li+:11].CCOC(=O)CC[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH2:10]COC(=O)CC[C@:20](c1ccccc1)(O[Li])[Cl:21]>>[H+:11].[Li]O[C@@:20]1(CCC(=O)OC[CH2:10]1)c2ccccc2.[Cl-:21] 10,11=10,20;20,21=21
2079

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C@@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])([O:2][Li:10])[Cl:3])[H:31])[H:30]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('12\tpi\t17\t2; 16\tsigma\t30\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-Cl [Li:11][O:10][C@:20](CCC(=O)OCC)(c1ccccc1)[Cl:21]>>[Li+:11].CCOC(=O)CC[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_C-H > π_C-C > σ^*_C-Cl [H:13][c:12]1ccc[c:10]([cH:11]1)[C@@:20](CCC(=O)OCC)(O[Li])[Cl:21]>>[H+:13].[Li]O[C@:20](=[c:10]=cc=c[c:12]=[cH:11])CCC(=O)OCC.[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
2079

---

[H:39][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:38])[H:37])[C:1](=[O:2])[C:16]([H:35])([H:36])[C:15]([H:33])([H:34])[C:13](=[O:14])[O:12][C:11]([H:31])([H:32])[C:10]([H:28])([H:29])[H:30])[H:41])[H:40].[H:25][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:24])[H:23])[Li:6])[H:27])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '7\tsigma\t4\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CCOC(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-C [Li:11][C:10]1=CC=[CH:20][CH:21]=C1.CCOC(=O)CCC(=O)c1ccccc1>>[Li+:11].CCOC(=O)CCC(=O)c1ccccc1.[CH-:21]=C[C:10]1=CC=[CH:20]1 10,11=10,20;20,21=21
2082

---

[H:39][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:38])[H:37])[C:1](=[O:2])[C:16]([H:35])([H:36])[C:15]([H:33])([H:34])[C:13](=[O:14])[O:12][C:11]([H:31])([H:32])[C:10]([H:28])([H:29])[H:30])[H:41])[H:40].[H:25][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:24])[H:23])[Li:6])[H:27])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '11\tsigma\t12\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CCOC(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-O [Li:11][C:10]1=CC=CC=C1.C[CH2:20][O:21]C(=O)CCC(=O)c1ccccc1>>[Li+:11].C[CH2:20][C:10]1=CC=CC=C1.c1ccc(cc1)C(=O)CCC(=O)[O-:21] 10,11=10,20;20,21=21
2082

---

[H:39][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:38])[H:37])[C:1](=[O:2])[C:16]([H:35])([H:36])[C:15]([H:33])([H:34])[C:13](=[O:14])[O:12][C:11]([H:31])([H:32])[C:10]([H:28])([H:29])[H:30])[H:41])[H:40].[H:25][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:24])[H:23])[Li:6])[H:27])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '33\tsigma\t15\t2; 13\tpi\t14\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CCOC(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > π^*_C=O [H:20][CH:21](CC(=O)c1ccccc1)[C:22](=[O:23])OCC.[Li:11][C:10]1=CC=CC=C1>>[H:20][C:10]1=CC=CC=C1.[Li+:11].CCO[C:22](=[CH:21]CC(=O)c1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
2082

---

[H:39][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:38])[H:37])[C:1](=[O:2])[C:16]([H:35])([H:36])[C:15]([H:33])([H:34])[C:13](=[O:14])[O:12][C:11]([H:31])([H:32])[C:10]([H:28])([H:29])[H:30])[H:41])[H:40].[H:25][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:24])[H:23])[Li:6])[H:27])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '19\tsigma\t38\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CCOC(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-H [H:21][c:20]1cccc(c1)C(=O)CCC(=O)OCC.[Li:11][C:10]1=CC=CC=C1>>[H-:21].[Li+:11].CCOC(=O)CCC(=O)c1ccc[c:20](c1)[C:10]2=CC=CC=C2 10,11=10,20;20,21=21
2082

---

[H:39][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:38])[H:37])[C:1](=[O:2])[C:16]([H:35])([H:36])[C:15]([H:33])([H:34])[C:13](=[O:14])[O:12][C:11]([H:31])([H:32])[C:10]([H:28])([H:29])[H:30])[H:41])[H:40].[H:25][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:24])[H:23])[Li:6])[H:27])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('3\tpi\t4\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CCOC(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=O [Li]C1=CC=C[CH:11]=[CH:10]1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li]C1=CC=C[CH+:11][CH:10]1[C:20](CCC(=O)OCC)(c2ccccc2)[O-:21] 10,11=10,20;20,21=21
2082

---

[H:39][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:38])[H:37])[C:1](=[O:2])[C:16]([H:35])([H:36])[C:15]([H:33])([H:34])[C:13](=[O:14])[O:12][C:11]([H:31])([H:32])[C:10]([H:28])([H:29])[H:30])[H:41])[H:40].[H:25][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:24])[H:23])[Li:6])[H:27])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('11\tsigma\t10\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CCOC(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [Li]C1=CC=CC=C1.[CH3:11][CH2:10]OC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li]C1=CC=CC=C1.[CH3+:11].c1ccc(cc1)[C:20]2(CCC(=O)O[CH2:10]2)[O-:21] 10,11=10,20;20,21=21
2082

---

[H:39][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:38])[H:37])[C:1](=[O:2])[C:16]([H:35])([H:36])[C:15]([H:33])([H:34])[C:13](=[O:14])[O:12][C:11]([H:31])([H:32])[C:10]([H:28])([H:29])[H:30])[H:41])[H:40].[H:25][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:24])[H:23])[Li:6])[H:27])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('19\tsigma\t20\t2', '1\tpi\t2\t2')
σ_C-Li > π^*_C=O [Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].CCOC(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C:C > π^*_C=O [Li]C1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])c1cc[cH:11][cH:10]c1>>[Li]C1=CC=CC=C1.CCOC(=O)CC[C:20]1([cH:10]2cc1cc[cH+:11]2)[O-:21] 10,11=10,20;20,21=21
2082

---

[H:39][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:38])[H:37])[C:1](=[O:2])[C:16]([H:35])([H:36])[C:15]([H:33])([H:34])[C:13](=[O:14])[O:12][C:11]([H:31])([H:32])[C:10]([H:28])([H:29])[H:30])[H:41])[H:40].[H:10025][C:10007]1=[C:10008]([C:10009](=[C:10005]([C:10003](=[C:10004]1[H:10024])[H:10023])[Li:10006])[H:10027])[H:10026].[H:25][C:7]1=[C:8]([C:9](=[C:5]([C:3](=[C:4]1[H:24])[H:23])[Li:6])[H:27])[H:26]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10005\tsigma\t10003\t2')
σ_C-Li > π^*_C=O [Li]C1=CC=CC=C1.[Li:11][C:10]1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1>>[Li+:11].[Li]C1=CC=CC=C1.CCOC(=O)CC[C:20](c1ccccc1)([C:10]2=CC=CC=C2)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-C [Li][C:20]1=CC=CC=[CH:21]1.[Li:11][C:10]1=CC=CC=C1.CCOC(=O)CCC(=O)c1ccccc1>>[Li+:11].[Li][C:20](=CC=CC=[CH-:21])[C:10]1=CC=CC=C1.CCOC(=O)CCC(=O)c1ccccc1 10,11=10,20;20,21=21
2083

---

[H:38][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:37])[H:36])[C:4]([c:19]2[c:24]([c:23]([c:22]([c:21]([c:20]2[H:41])[H:42])[H:43])[H:44])[H:45])([C:6]([H:27])([H:28])[C:7]([H:29])([H:30])[C:8](=[O:9])[O:10][C:11]([H:31])([H:32])[C:12]([H:33])([H:34])[H:35])[O:3][Li:2])[H:40])[H:39].[H:1][O+:5]([H:25])[H:26]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '5\tsigma\t1\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_O-H [H:21][OH2+:20].[Li:11][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2>>[H-:21].[Li+:11].CCOC(=O)CCC(c1ccccc1)(c2ccccc2)[O:10][OH2+:20] 10,11=10,20;20,21=21
2085

---

[H:38][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:37])[H:36])[C:4]([c:19]2[c:24]([c:23]([c:22]([c:21]([c:20]2[H:41])[H:42])[H:43])[H:44])[H:45])([C:6]([H:27])([H:28])[C:7]([H:29])([H:30])[C:8](=[O:9])[O:10][C:11]([H:31])([H:32])[C:12]([H:33])([H:34])[H:35])[O:3][Li:2])[H:40])[H:39].[H:1][O+:5]([H:25])[H:26]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '24\tpi\t19\t2; 4\tsigma\t13\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > π^*_C-C > σ^*_C-C [Li:11][O:10][C:22](CCC(=O)OCC)([c:23]1ccccc1)[c:21]2[cH:20]cccc2.[OH3+]>>[Li+:11].CCOC(=O)CC[C:22]1=[c:21]cccc[cH:20][O:10]1.c1cc[c-:23]cc1.[OH3+] 10,11=10,20;20,21=21,22;22,23=23
2085

---

[H:38][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:37])[H:36])[C:4]([c:19]2[c:24]([c:23]([c:22]([c:21]([c:20]2[H:41])[H:42])[H:43])[H:44])[H:45])([C:6]([H:27])([H:28])[C:7]([H:29])([H:30])[C:8](=[O:9])[O:10][C:11]([H:31])([H:32])[C:12]([H:33])([H:34])[H:35])[O:3][Li:2])[H:40])[H:39].[H:1][O+:5]([H:25])[H:26]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '6\tsigma\t7\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-C [Li:11][O:10]C([CH2:20][CH2:21]C(=O)OCC)(c1ccccc1)c2ccccc2.[OH3+]>>[Li+:11].CCOC(=O)[CH2-:21].c1ccc(cc1)C2([CH2:20][O:10]2)c3ccccc3.[OH3+] 10,11=10,20;20,21=21
2085

---

[H:38][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:37])[H:36])[C:4]([c:19]2[c:24]([c:23]([c:22]([c:21]([c:20]2[H:41])[H:42])[H:43])[H:44])[H:45])([C:6]([H:27])([H:28])[C:7]([H:29])([H:30])[C:8](=[O:9])[O:10][C:11]([H:31])([H:32])[C:12]([H:33])([H:34])[H:35])[O:3][Li:2])[H:40])[H:39].[H:1][O+:5]([H:25])[H:26]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '11\tsigma\t31\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-H [H:21][CH:20](C)OC(=O)CCC(c1ccccc1)(c2ccccc2)[O:10][Li:11].[OH3+]>>[H-:21].[Li+:11].C[CH:20]1OC(=O)CCC([O:10]1)(c2ccccc2)c3ccccc3.[OH3+] 10,11=10,20;20,21=21
2085

---

[H:38][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:37])[H:36])[C:4]([c:19]2[c:24]([c:23]([c:22]([c:21]([c:20]2[H:41])[H:42])[H:43])[H:44])[H:45])([C:6]([H:27])([H:28])[C:7]([H:29])([H:30])[C:8](=[O:9])[O:10][C:11]([H:31])([H:32])[C:12]([H:33])([H:34])[H:35])[O:3][Li:2])[H:40])[H:39].[H:1][O+:5]([H:25])[H:26]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '13\tsigma\t14\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_C:C [Li:11][O:10]C(CCC(=O)OCC)([c:20]1cccc[cH:21]1)c2ccccc2.[OH3+]>>[Li+:11].CCOC(=O)CCC1([c:20]2([cH-:21]cccc2)[O:10]1)c3ccccc3.[OH3+] 10,11=10,20;20,21=21
2085

---

[H:38][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:37])[H:36])[C:4]([c:19]2[c:24]([c:23]([c:22]([c:21]([c:20]2[H:41])[H:42])[H:43])[H:44])[H:45])([C:6]([H:27])([H:28])[C:7]([H:29])([H:30])[C:8](=[O:9])[O:10][C:11]([H:31])([H:32])[C:12]([H:33])([H:34])[H:35])[O:3][Li:2])[H:40])[H:39].[H:1][O+:5]([H:25])[H:26]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '15\tsigma\t37\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_C-H [H:21][c:20]1cccc(c1)C(CCC(=O)OCC)(c2ccccc2)[O:10][Li:11].[OH3+]>>[H-:21].[Li+:11].CCOC(=O)CCC1(c2ccc[c:20](c2)[O:10]1)c3ccccc3.[OH3+] 10,11=10,20;20,21=21
2085

---

[H:38][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:37])[H:36])[C:4]([c:19]2[c:24]([c:23]([c:22]([c:21]([c:20]2[H:41])[H:42])[H:43])[H:44])[H:45])([C:6]([H:27])([H:28])[C:7]([H:29])([H:30])[C:8](=[O:9])[O:10][C:11]([H:31])([H:32])[C:12]([H:33])([H:34])[H:35])[O:3][Li:2])[H:40])[H:39].[H:1][O+:5]([H:25])[H:26]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '36\tsigma\t14\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C [H:20][c:21]1ccccc1C(CCC(=O)OCC)(c2ccccc2)[O:10][Li:11].[OH3+]>>[H:20][O:10]C(CCC(=O)OCC)(c1ccccc1)c2cccc[c-:21]2.[Li+:11].[OH3+] 10,11=10,20;20,21=21
2085

---

[H:38][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:37])[H:36])[C:4]([c:19]2[c:24]([c:23]([c:22]([c:21]([c:20]2[H:41])[H:42])[H:43])[H:44])[H:45])([C:6]([H:27])([H:28])[C:7]([H:29])([H:30])[C:8](=[O:9])[O:10][C:11]([H:31])([H:32])[C:12]([H:33])([H:34])[H:35])[O:3][Li:2])[H:40])[H:39].[H:1][O+:5]([H:25])[H:26]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('6\tsigma\t7\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[Li]OC([CH2:10][CH2:11]C(=O)OCC)(c1ccccc1)c2ccccc2>>[H:20][CH2:10]C(c1ccccc1)(c2ccccc2)O[Li].CCOC(=O)[CH2+:11].[OH2:21] 10,11=10,20;20,21=21
2085

---

[H:38][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:37])[H:36])[C:4]([c:19]2[c:24]([c:23]([c:22]([c:21]([c:20]2[H:41])[H:42])[H:43])[H:44])[H:45])([C:6]([H:27])([H:28])[C:7]([H:29])([H:30])[C:8](=[O:9])[O:10][C:11]([H:31])([H:32])[C:12]([H:33])([H:34])[H:35])[O:3][Li:2])[H:40])[H:39].[H:1][O+:5]([H:25])[H:26]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('7\tsigma\t8\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[Li]OC(C[CH2:10][C:11](=O)OCC)(c1ccccc1)c2ccccc2>>[H:20][CH2:10]CC(c1ccccc1)(c2ccccc2)O[Li].CCO[C+:11]=O.[OH2:21] 10,11=10,20;20,21=21
2085

---

[H:38][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:37])[H:36])[C:4]([c:19]2[c:24]([c:23]([c:22]([c:21]([c:20]2[H:41])[H:42])[H:43])[H:44])[H:45])([C:6]([H:27])([H:28])[C:7]([H:29])([H:30])[C:8](=[O:9])[O:10][C:11]([H:31])([H:32])[C:12]([H:33])([H:34])[H:35])[O:3][Li:2])[H:40])[H:39].[H:1][O+:5]([H:25])[H:26]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('13\tsigma\t14\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].[Li]OC(CCC(=O)OCC)([c:10]1cccc[cH:11]1)c2ccccc2>>[H:20][c:10]1(cccc[cH+:11]1)C(CCC(=O)OCC)(c2ccccc2)O[Li].[OH2:21] 10,11=10,20;20,21=21
2085

---

[H:38][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:37])[H:36])[C:4]([c:19]2[c:24]([c:23]([c:22]([c:21]([c:20]2[H:41])[H:42])[H:43])[H:44])[H:45])([C:6]([H:27])([H:28])[C:7]([H:29])([H:30])[C:8](=[O:9])[O:10][C:11]([H:31])([H:32])[C:12]([H:33])([H:34])[H:35])[O:3][Li:2])[H:40])[H:39].[H:1][O+:5]([H:25])[H:26]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('15\tpi\t14\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2>>[H:20][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[Li+:11].[OH2:21] 10,11=10,20;20,21=21
π_C-C > σ^*_H-O [H:20][OH2+:21].[Li]OC(CCC(=O)OCC)(c1ccc[cH:10][cH:11]1)c2ccccc2>>[H:20][cH:10]=cc=cc(=[cH+:11])C(CCC(=O)OCC)(c1ccccc1)O[Li].[OH2:21] 10,11=10,20;20,21=21
2085

---

[H:38][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:37])[H:36])[C:4]([c:19]2[c:24]([c:23]([c:22]([c:21]([c:20]2[H:41])[H:42])[H:43])[H:44])[H:45])([C:6]([H:27])([H:28])[C:7]([H:29])([H:30])[C:8](=[O:9])[O:10][C:11]([H:31])([H:32])[C:12]([H:33])([H:34])[H:35])[O:3][Li:2])[H:40])[H:39].[H:10001][O+:10005]([H:10025])[H:10026].[H:1][O+:5]([H:25])[H:26]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
σ_O-Li > σ^*_H-O [H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[OH3+]>>[H:20][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[Li+:11].[OH3+].[OH2:21] 10,11=10,20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].[Li]OC(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[OH3+:10]>>[H:20][OH3+2:10].[Li]OC(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[OH2:21] 10=20;20,21=21
2087

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])([O:2][Li:10])[Cl:3])[H:31])[H:30]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '17\tpi\t12\t2; 1\tsigma\t4\t2')
σ_O-Li > σ^*_C-Cl [Li:11][O:10][C@@:20](CCC(=O)OCC)(c1ccccc1)[Cl:21]>>[Li+:11].CCOC(=O)CC[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_O-Li > π^*_C-C > σ^*_C-C [Li:11][O:10][C@@:22]([CH2:23]CC(=O)OCC)([c:21]1[cH:20]cccc1)Cl>>[Li+:11].CCOC(=O)C[CH2-:23].c1cc[c:21]=[C@:22]([O:10][cH:20]c1)Cl 10,11=10,20;20,21=21,22;22,23=23
2088

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])([O:2][Li:10])[Cl:3])[H:31])[H:30]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '31\tsigma\t17\t2; 12\tsigma\t13\t2')
σ_O-Li > σ^*_C-Cl [Li:11][O:10][C@@:20](CCC(=O)OCC)(c1ccccc1)[Cl:21]>>[Li+:11].CCOC(=O)CC[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1[C@](CCC(=O)OCC)([O:10][Li:11])Cl>>[H:20][O:10][C@@](CCC(=O)OCC)([c:22]1[cH-:23]ccc[c:21]1)Cl.[Li+:11] 10,11=10,20;20,21=21,22;22,23=23
2088

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])([O:2][Li:10])[Cl:3])[H:31])[H:30]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '28\tsigma\t14\t2; 13\tsigma\t12\t2')
σ_O-Li > σ^*_C-Cl [Li:11][O:10][C@@:20](CCC(=O)OCC)(c1ccccc1)[Cl:21]>>[Li+:11].CCOC(=O)CC[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_O-Li > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)[C@](CCC(=O)OCC)([O:10][Li:11])Cl>>[H:20][O:10][C@@](CCC(=O)OCC)([c-:23]1[cH]cc[c:21][cH:22]1)Cl.[Li+:11] 10,11=10,20;20,21=21,22;22,23=23
2088

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])([O:2][Li:10])[Cl:3])[H:31])[H:30]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '12\tpi\t17\t2; 16\tsigma\t30\t2')
σ_O-Li > σ^*_C-Cl [Li:11][O:10][C@@:20](CCC(=O)OCC)(c1ccccc1)[Cl:21]>>[Li+:11].CCOC(=O)CC[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_O-Li > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)[C@](CCC(=O)OCC)([O:10][Li:11])Cl>>[H-:23].[Li+:11].[cH:21]=[c:22]c=cc=[c:20]1[C@@]([O:10]1)(CCC(=O)OCC)Cl 10,11=10,20;20,21=21,22;22,23=23
2088

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])([O:2][Li:10])[Cl:3])[H:31])[H:30]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('6\tsigma\t5\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-Cl [Li:11][O:10][C@@:20](CCC(=O)OCC)(c1ccccc1)[Cl:21]>>[Li+:11].CCOC(=O)CC[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_C-Cl [Li]O[C@@:20](C[CH2:11][C:10](=O)OCC)(c1ccccc1)[Cl:21]>>[Li]O[C@:20](C[CH2+:11])(c1ccccc1)[C:10](=O)OCC.[Cl-:21] 10,11=10,20;20,21=21
2088

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])([O:2][Li:10])[Cl:3])[H:31])[H:30]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('24\tsigma\t11\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-Cl [Li:11][O:10][C@@:20](CCC(=O)OCC)(c1ccccc1)[Cl:21]>>[Li+:11].CCOC(=O)CC[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH2:11]COC(=O)CC[C@@:20](c1ccccc1)(O[Li])[Cl:21]>>[H:10][C@@:20](CCC(=O)OC[CH2+:11])(c1ccccc1)O[Li].[Cl-:21] 10,11=10,20;20,21=21
2088

---

[H:10029][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10028])[H:10027])[C@:10001]([C:10004]([H:10018])([H:10019])[C:10005]([H:10020])([H:10021])[C:10006](=[O:10007])[O:10008][C:10009]([H:10022])([H:10023])[C:10011]([H:10024])([H:10025])[H:10026])([O:10002][Li:10010])[Cl:10003])[H:10031])[H:10030].[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])([O:2][Li:10])[Cl:3])[H:31])[H:30]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10004\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-Cl [Li]O[C@@](CCC(=O)OCC)(c1ccccc1)Cl.[Li:11][O:10][C@@:20](CCC(=O)OCC)(c1ccccc1)[Cl:21]>>[Li+:11].[Li]O[C@@](CCC(=O)OCC)(c1ccccc1)Cl.CCOC(=O)CC[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_C-Cl [Li]O[C@@:10]([CH2:11]CC(=O)OCC)(c1ccccc1)Cl.[Li]O[C@@:20](CCC(=O)OCC)(c1ccccc1)[Cl:21]>>[Li]O[C@:20](CCC(=O)OCC)(c1ccccc1)[C@@:10](c2ccccc2)(O[Li])Cl.CCOC(=O)C[CH2+:11].[Cl-:21] 10,11=10,20;20,21=21
2090

---

[H:10029][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10028])[H:10027])[C@:10001]([C:10004]([H:10018])([H:10019])[C:10005]([H:10020])([H:10021])[C:10006](=[O:10007])[O:10008][C:10009]([H:10022])([H:10023])[C:10011]([H:10024])([H:10025])[H:10026])([O:10002][Li:10010])[Cl:10003])[H:10031])[H:10030].[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])([O:2][Li:10])[Cl:3])[H:31])[H:30]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-Cl [Li]O[C@@](CCC(=O)OCC)(c1ccccc1)Cl.[Li:11][O:10][C@@:20](CCC(=O)OCC)(c1ccccc1)[Cl:21]>>[Li+:11].[Li]O[C@@](CCC(=O)OCC)(c1ccccc1)Cl.CCOC(=O)CC[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_C-Cl > σ^*_C-Cl [Li]O[C@@:10](CCC(=O)OCC)(c1ccccc1)[Cl:11].[Li]O[C@@:20](CCC(=O)OCC)(c1ccccc1)[Cl:21]>>[Li]O[C@@:10](CCC(=O)OCC)(c1ccccc1)[C@@:20](CCC(=O)OCC)(c2ccccc2)O[Li].[Cl-:21].[Cl+:11] 10,11=10,20;20,21=21
2090

---

[H:10029][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10028])[H:10027])[C@:10001]([C:10004]([H:10018])([H:10019])[C:10005]([H:10020])([H:10021])[C:10006](=[O:10007])[O:10008][C:10009]([H:10022])([H:10023])[C:10011]([H:10024])([H:10025])[H:10026])([O:10002][Li:10010])[Cl:10003])[H:10031])[H:10030].[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C@:1]([C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[C:6](=[O:7])[O:8][C:9]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])([O:2][Li:10])[Cl:3])[H:31])[H:30]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
σ_O-Li > σ^*_C-Cl [Li]O[C@@](CCC(=O)OCC)(c1ccccc1)Cl.[Li:11][O:10][C@@:20](CCC(=O)OCC)(c1ccccc1)[Cl:21]>>[Li+:11].[Li]O[C@@](CCC(=O)OCC)(c1ccccc1)Cl.CCOC(=O)CC[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10,11=10,20;20,21=21
σ_Cl-C > σ^*_C-Cl [Li]O[C@@:11](CCC(=O)OCC)(c1ccccc1)[Cl:10].[Li]O[C@@:20](CCC(=O)OCC)(c1ccccc1)[Cl:21]>>[Li]O[C@@+:11](CCC(=O)OCC)c1ccccc1.[Li]O[C@:20](CCC(=O)OCC)(c1ccccc1)[Cl:10].[Cl-:21] 10,11=10,20;20,21=21
2090

---

[H:15][C:3]([H:16])([H:17])[C:4](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[C:1](=[O:2])[Cl:12].[H:22][C:13]([H:23])([H:24])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t10\t2; 11\tsigma\t1\t2')
n_O > π^*_C=O CC(=O)OC(=O)CC[C:20](=[O:21])Cl.C[O-:10].[Na+]>>CC(=O)OC(=O)CC[C:20]([O-:21])([O:10]C)Cl.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C:23](=O)Cl)C(=O)OC(=O)C.C[O-:10].[Na+]>>[H:20][O:10]C.CC(=O)OC(=O)[CH:21]=[CH2:22].[C-:23](=O)Cl.[Na+] 10=20;20,21=21,22;22,23=23
2091

---

[H:15][C:3]([H:16])([H:17])[C:4](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[C:1](=[O:2])[Cl:12].[H:22][C:13]([H:23])([H:24])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t11\t2; 1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)OC(=O)CC[C:20](=[O:21])Cl.C[O-:10].[Na+]>>CC(=O)OC(=O)CC[C:20]([O-:21])([O:10]C)Cl.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CC(=O)OC(=O)C)[C:22](=[O:23])Cl.C[O-:10].[Na+]>>[H:20][O:10]C.CC(=O)OC(=O)C[CH:21]=[C:22]([O-:23])Cl.[Na+] 10=20;20,21=21,22;22,23=23
2091

---

[H:15][C:3]([H:16])([H:17])[C:4](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[C:1](=[O:2])[Cl:12].[H:22][C:13]([H:23])([H:24])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t10\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)OC(=O)CC[C:20](=[O:21])Cl.C[O-:10].[Na+]>>CC(=O)OC(=O)CC[C:20]([O-:21])([O:10]C)Cl.[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O CC(=O)O[C:10](=O)[CH2:11]C[C:20](=[O:21])Cl.C[O-].[Na+]>>CC(=O)O[C:10](=O)[C:20](C[CH2+:11])([O-:21])Cl.C[O-].[Na+] 10,11=10,20;20,21=21
2091

---

[H:15][C:3]([H:16])([H:17])[C:4](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[C:1](=[O:2])[Cl:12].[H:10022][C:10013]([H:10023])([H:10024])[O-:10005].[H:22][C:13]([H:23])([H:24])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10013\t2')
n_O > π^*_C=O CC(=O)OC(=O)CC[C:20](=[O:21])Cl.C[O-].C[O-:10].[Na+]>>CC(=O)OC(=O)CC[C:20]([O-:21])([O:10]C)Cl.C[O-].[Na+] 10=20;20,21=21
n_O > σ^*_O-C CC(=O)OC(=O)CCC(=O)Cl.[CH3:21][O-:20].C[O-:10].[Na+]>>[CH3-:21].CC(=O)OC(=O)CCC(=O)Cl.C[O:10][O-:20].[Na+] 10=20;20,21=21
2092

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@:1]([O-:2])([O:12][C:13]([H:21])([H:22])[H:23])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t4\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@:20]([O-:10])(OC)[Cl:21]>>CC(=O)OC(=O)CC[C@@:20](=[O:10])OC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)OC(=O)CC[C@]([O-:10])(OC)Cl>>[H:20][O:10][C@@](CCC(=O)OC(=O)[CH2-:21])(OC)Cl 10=20;20,21=21
2094

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@:1]([O-:2])([O:12][C:13]([H:21])([H:22])[H:23])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '21\tsigma\t13\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@:20]([O-:10])(OC)[Cl:21]>>CC(=O)OC(=O)CC[C@@:20](=[O:10])OC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]O[C@](CCC(=O)OC(=O)C)([O-:10])Cl>>[H:20][O:10][C@@](CCC(=O)OC(=O)C)(O[CH2-:21])Cl 10=20;20,21=21
2094

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@:1]([O-:2])([O:12][C:13]([H:21])([H:22])[H:23])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t17\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@:20]([O-:10])(OC)[Cl:21]>>CC(=O)OC(=O)CC[C@@:20](=[O:10])OC.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH:10](C[C@:20]([O-])(OC)[Cl:21])C(=O)OC(=O)C>>[H+:11].CC(=O)OC(=O)[CH:10]1C[C@@:20]1([O-])OC.[Cl-:21] 10,11=10,20;20,21=21
2094

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@:1]([O-:2])([O:12][C:13]([H:21])([H:22])[H:23])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t19\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@:20]([O-:10])(OC)[Cl:21]>>CC(=O)OC(=O)CC[C@@:20](=[O:10])OC.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH:10](CC(=O)OC(=O)C)[C@:20]([O-])(OC)[Cl:21]>>[H+:11].CC(=O)OC(=O)C[CH:10]=[C@@:20]([O-])OC.[Cl-:21] 10,11=10,20;20,21=21
2094

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@:1]([O-:2])([O:12][C:13]([H:21])([H:22])[H:23])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tsigma\t13\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@:20]([O-:10])(OC)[Cl:21]>>CC(=O)OC(=O)CC[C@@:20](=[O:10])OC.[Cl-:21] 10=20;20,21=21
σ_O-C > σ^*_C-Cl CC(=O)OC(=O)CC[C@:20]([O-])([O:10][CH3:11])[Cl:21]>>[CH3+:11].CC(=O)OC(=O)CC[C@:20](=[O:10])[O-].[Cl-:21] 10,11=10,20;20,21=21
2094

---

[H:10014][C:10004]([H:10015])([H:10016])[C:10005](=[O:10006])[O:10007][C:10008](=[O:10009])[C:10010]([H:10017])([H:10018])[C:10011]([H:10019])([H:10020])[C@:10001]([O-:10002])([O:10012][C:10013]([H:10021])([H:10022])[H:10023])[Cl:10003].[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@:1]([O-:2])([O:12][C:13]([H:21])([H:22])[H:23])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@]([O-])(OC)Cl.CC(=O)OC(=O)CC[C@:20]([O-:10])(OC)[Cl:21]>>CC(=O)OC(=O)CC[C@@:20](=[O:10])OC.CC(=O)OC(=O)CC[C@]([O-])(OC)Cl.[Cl-:21] 10=20;20,21=21
σ_C-Cl > σ^*_C-Cl CC(=O)OC(=O)CC[C@:10]([O-])(OC)[Cl:11].CC(=O)OC(=O)CC[C@:20]([O-])(OC)[Cl:21]>>CC(=O)OC(=O)CC[C@:10]([C@:20](CCC(=O)OC(=O)C)([O-])OC)([O-])OC.[Cl-:21].[Cl+:11] 10,11=10,20;20,21=21
2096

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@@:1]([O-:2])([O:12][C:13]([H:21])([H:22])[H:23])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@@:20]([O-:10])(OC)[Cl:21]>>CC(=O)OC(=O)CC[C@:20](=[O:10])OC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)OC(=O)[CH2:20][CH2:21][C@@]([O-:10])(OC)Cl>>CC(=O)OC(=O)[CH2:20][O:10][C@]([CH2-:21])(OC)Cl 10=20;20,21=21
2097

---

[H:10014][C:10004]([H:10015])([H:10016])[C:10005](=[O:10006])[O:10007][C:10008](=[O:10009])[C:10010]([H:10017])([H:10018])[C:10011]([H:10019])([H:10020])[C@@:10001]([O-:10002])([O:10012][C:10013]([H:10021])([H:10022])[H:10023])[Cl:10003].[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@@:1]([O-:2])([O:12][C:13]([H:21])([H:22])[H:23])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10012\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@@]([O-])(OC)Cl.CC(=O)OC(=O)CC[C@@:20]([O-:10])(OC)[Cl:21]>>CC(=O)OC(=O)CC[C@:20](=[O:10])OC.CC(=O)OC(=O)CC[C@@]([O-])(OC)Cl.[Cl-:21] 10=20;20,21=21
σ_C-O > σ^*_C-Cl CC(=O)OC(=O)CC[C@@:10]([O-])([O:11]C)Cl.CC(=O)OC(=O)CC[C@@:20]([O-])(OC)[Cl:21]>>CC(=O)OC(=O)CC[C@:20]([C@:10](CCC(=O)OC(=O)C)([O-])Cl)([O-])OC.C[O+:11].[Cl-:21] 10,11=10,20;20,21=21
2099

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[H:22][C:12]([H:23])([H:24])[O-:5].[Na+:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t14\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.C[O-:10].[Na+]>>C[C:20]([O-:21])([O:10]C)OC(=O)CCC=O.[Na+] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=O)OC(=O)CCC=O.C[O-:10].[Na+]>>[H-:21].C[O:10][CH2:20]C(=O)OC(=O)CCC=O.[Na+] 10=20;20,21=21
2100

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[H:22][C:12]([H:23])([H:24])[O-:5].[Na+:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.C[O-:10].[Na+]>>C[C:20]([O-:21])([O:10]C)OC(=O)CCC=O.[Na+] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C:20](=O)OC(=O)CCC=O.C[O-:10].[Na+]>>[CH3-:21].C[O:10][C:20](=O)OC(=O)CCC=O.[Na+] 10=20;20,21=21
2100

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[H:22][C:12]([H:23])([H:24])[O-:5].[Na+:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t3\t2; 1\tsigma\t4\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.C[O-:10].[Na+]>>C[C:20]([O-:21])([O:10]C)OC(=O)CCC=O.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=O)[O:23]C(=O)CCC=O.C[O-:10].[Na+]>>[H:20][O:10]C.[CH2:21]=[C:22]=O.C(CC(=O)[O-:23])C=O.[Na+] 10=20;20,21=21,22;22,23=23
2100

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[H:22][C:12]([H:23])([H:24])[O-:5].[Na+:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 8\tsigma\t9\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.C[O-:10].[Na+]>>C[C:20]([O-:21])([O:10]C)OC(=O)CCC=O.[Na+] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CC(=O)O[C:21](=[O:20])[CH2:22][CH2:23]C=O.C[O-:10].[Na+]>>CC(=O)O[C:21](=[CH2:22])[O:20][O:10]C.[CH2-:23]C=O.[Na+] 10=20;20,21=21,22;22,23=23
2100

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1](=[O:2])[O:7][C:4](=[O:6])[C:3]([H:14])([H:15])[H:16].[H:22][C:12]([H:23])([H:24])[O-:5].[Na+:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tpi\t4\t2; 3\tsigma\t14\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCC=O.C[O-:10].[Na+]>>CC(=O)O[C:20](CCC=O)([O-:21])[O:10]C.[Na+] 10=20;20,21=21
σ_C-H > π_O=C > π^*_C=O [H:13][CH2:12][C:11](=[O:10])O[C:20](=[O:21])CCC=O.C[O-].[Na+]>>[H+:13].C[O-].[CH2:12]=[C:11]1O[C:20]([O:10]1)(CCC=O)[O-:21].[Na+] 10,11=10,20;12,13=11,12;20,21=21
2103

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1](=[O:2])[O:7][C:4](=[O:6])[C:3]([H:14])([H:15])[H:16].[H:22][C:12]([H:23])([H:24])[O-:5].[Na+:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('17\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCC=O.C[O-:10].[Na+]>>CC(=O)O[C:20](CCC=O)([O-:21])[O:10]C.[Na+] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11](CC=O)[C:20](=[O:21])OC(=O)C.C[O-].[Na+]>>[H:10][C:20]([CH+:11]CC=O)([O-:21])OC(=O)C.C[O-].[Na+] 10,11=10,20;20,21=21
2103

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[H:22][C:12]([H:23])([H:24])[O-:5].[Na+:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t10\t2; 9\tsigma\t8\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.C[O-:10].[Na+]>>C[C:20]([O-:21])([O:10]C)OC(=O)CCC=O.[Na+] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CC(=O)OC(=O)[CH2:23][CH2:22][CH:21]=[O:20].C[O-:10].[Na+]>>CC(=O)OC(=O)[CH2-:23].C[O:10][O:20][CH:21]=[CH2:22].[Na+] 10=20;20,21=21,22;22,23=23
2105

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[H:22][C:12]([H:23])([H:24])[O-:5].[Na+:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t10\t2; 9\tsigma\t19\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.C[O-:10].[Na+]>>C[C:20]([O-:21])([O:10]C)OC(=O)CCC=O.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22](CC(=O)OC(=O)C)[C:21](=O)[H:20].C[O-:10].[Na+]>>[H-:23].[H:20][O:10]C.CC(=O)OC(=O)C[CH:22]=[C:21]=O.[Na+] 10=20;20,21=21,22;22,23=23
2105

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1](=[O:2])[O:7][C:4](=[O:6])[C:3]([H:14])([H:15])[H:16].[H:22][C:12]([H:23])([H:24])[O-:5].[Na+:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCC=O.C[O-:10].[Na+]>>CC(=O)O[C:20](CCC=O)([O-:21])[O:10]C.[Na+] 10=20;20,21=21
σ_O-C > π^*_C=O C[C:11](=O)[O:10][C:20](=[O:21])CCC=O.C[O-].[Na+]>>C[C+:11]=O.C[O-].C(C[C:20](=[O:10])[O-:21])C=O.[Na+] 10,11=10,20;20,21=21
2108

---

[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1](=[O:2])[O:7][C:4](=[O:6])[C:3]([H:14])([H:15])[H:16].[H:22][C:12]([H:23])([H:24])[O-:5].[Na+:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('21\tsigma\t10\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCC=O.C[O-:10].[Na+]>>CC(=O)O[C:20](CCC=O)([O-:21])[O:10]C.[Na+] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][C:11](=O)CC[C:20](=[O:21])OC(=O)C.C[O-].[Na+]>>[H:10][C:20](CC[C+:11]=O)([O-:21])OC(=O)C.C[O-].[Na+] 10,11=10,20;20,21=21
2108

---

[H:23][C:11](=[O:12])[C:10]([H:21])([H:22])[C:9]([H:19])([H:20])[C:7](=[O:8])[O:3][C@@:1]([C:4]([H:13])([H:14])[H:15])([O-:2])[O:5][C:6]([H:16])([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t23\t2')
n_O > σ^*_C-O C[C@:20]([O-:10])(OC)[O:21]C(=O)CCC=O>>C[C@@:20](=[O:10])OC.C(CC(=O)[O-:21])C=O 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](=O)CCC(=O)O[C@@](C)([O-:10])OC>>[H-:21].C[C@]1([O:10][C:20](=O)CCC(=O)O1)OC 10=20;20,21=21
2110

---

[H:23][C:11](=[O:12])[C:10]([H:21])([H:22])[C:9]([H:19])([H:20])[C:7](=[O:8])[O:3][C@@:1]([C:4]([H:13])([H:14])[H:15])([O-:2])[O:5][C:6]([H:16])([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@:20]([O-:10])(OC)[O:21]C(=O)CCC=O>>C[C@@:20](=[O:10])OC.C(CC(=O)[O-:21])C=O 10=20;20,21=21
n_O > σ^*_C-O C[C@:20]([O-])(OC)[O:21]C(=O)CCC=[O:10]>>C[C@@:20]([O-])(OC)[O+:10]=CCCC(=O)[O-:21] 10=20;20,21=21
2110

---

[H:23][C:11](=[O:12])[C:10]([H:21])([H:22])[C:9]([H:19])([H:20])[C:7](=[O:8])[O:3][C@@:1]([C:4]([H:13])([H:14])[H:15])([O-:2])[O:5][C:6]([H:16])([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('23\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@:20]([O-:10])(OC)[O:21]C(=O)CCC=O>>C[C@@:20](=[O:10])OC.C(CC(=O)[O-:21])C=O 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][C:11](=O)CCC(=O)[O:21][C@@:20](C)([O-])OC>>[H:10][C@:20](C)([O-])OC.C(CC(=O)[O-:21])[C+:11]=O 10,11=10,20;20,21=21
2110

---

[H:16][C:8](=[O:9])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6](=[O:7])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '5\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C(CC(=O)[O-:10])C=O>>[H:20][O:10]C(=O)CCC=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH2+:20].C(CC(=O)[O-:10])C=O>>[H-:21].C(CC(=O)[O:10][OH2+:20])C=O 10=20;20,21=21
2113

---

[H:16][C:8](=[O:9])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6](=[O:7])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C(CC(=O)[O-:10])C=O>>[H:20][O:10]C(=O)CCC=O.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C [CH2:22]([CH2:23]C(=O)[O-:10])[CH:21]=[O:20].[OH3+]>>[CH2-:23]C(=O)[O:10][O:20][CH:21]=[CH2:22].[OH3+] 10=20;20,21=21,22;22,23=23
2113

---

[H:16][C:8](=[O:9])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6](=[O:7])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C(CC(=O)[O-:10])C=O>>[H:20][O:10]C(=O)CCC=O.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH2:10]([CH2:11]C(=O)[O-])C=O>>[H:20][CH2:10]C=O.[CH2+:11]C(=O)[O-].[OH2:21] 10,11=10,20;20,21=21
2113

---

[H:16][C:8](=[O:9])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6](=[O:7])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tpi\t6\t2; 4\tsigma\t14\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C(CC(=O)[O-:10])C=O>>[H:20][O:10]C(=O)CCC=O.[OH2:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH:12](CC=O)[C:11](=[O:10])[O-].[H:20][OH2+:21]>>[H+:13].[H:20][O:10][C:11](=[CH:12]CC=O)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
2113

---

[H:16][C:8](=[O:9])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6](=[O:7])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tpi\t7\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C(CC(=O)[O-:10])C=O>>[H:20][O:10]C(=O)CCC=O.[OH2:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][OH2+:21].C(C[C:10](=[O:11])[O-])C=O>>[H:20][C:10](CCC=O)([O-])[O+:11].[OH2:21] 10,11=10,20;20,21=21
2113

---

[H:10016][C:10008](=[O:10009])[C:10003]([H:10012])([H:10013])[C:10004]([H:10014])([H:10015])[C:10006](=[O:10007])[O-:10002].[H:16][C:8](=[O:9])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6](=[O:7])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10006\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C(CC(=O)[O-])C=O.C(CC(=O)[O-:10])C=O>>[H:20][O:10]C(=O)CCC=O.C(CC(=O)[O-])C=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_O-C C(C[C:21](=O)[O-:20])C=O.C(CC(=O)[O-:10])C=O.[OH3+]>>C(C[C-:21]=O)C=O.C(CC(=O)[O:10][O-:20])C=O.[OH3+] 10=20;20,21=21
2114

---

[H:23][C:11](=[O:12])[C:10]([H:21])([H:22])[C:9]([H:19])([H:20])[C:7](=[O:8])[O:3][C@:1]([C:4]([H:13])([H:14])[H:15])([O-:2])[O:5][C:6]([H:16])([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tpi\t11\t2')
n_O > σ^*_C-O C[C@@:20]([O-:10])(OC)[O:21]C(=O)CCC=O>>C[C@:20](=[O:10])OC.C(CC(=O)[O-:21])C=O 10=20;20,21=21
n_O > π^*_O=C C[C@@]([O-:10])(OC)OC(=O)CC[CH:21]=[O:20]>>C[C@]1(OC(=O)CC[CH-:21][O:20][O:10]1)OC 10=20;20,21=21
2116

---

[H:23][C:11](=[O:12])[C:10]([H:21])([H:22])[C:9]([H:19])([H:20])[C:7](=[O:8])[O:3][C@:1]([C:4]([H:13])([H:14])[H:15])([O-:2])[O:5][C:6]([H:16])([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@:20]([O-:10])(OC)[O:21]C(=O)CCC=O>>C[C@:20](=[O:10])OC.C(CC(=O)[O-:21])C=O 10=20;20,21=21
n_O > σ^*_C-O C[C@@:20]([O-])(OC)[O:21]C(=O)CCC=[O:10]>>C[C@:20]([O-])(OC)[O+:10]=CCCC(=O)[O-:21] 10=20;20,21=21
2116

---

[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:1]([O-:2])([O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])[O:11][C:12]([H:21])([H:22])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t13\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](CCC=O)([O-:10])OC>>CC(=O)[O-:21].CO[C@@:20](=[O:10])CCC=O 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=O)O[C@](CCC=O)([O-:10])OC>>[H-:21].CO[C@]1([O:10][CH2:20]C(=O)O1)CCC=O 10=20;20,21=21
2119

---

[H:10020][C:10009](=[O:10010])[C:10008]([H:10018])([H:10019])[C:10007]([H:10016])([H:10017])[C@:10001]([O-:10002])([O:10003][C:10005](=[O:10006])[C:10004]([H:10013])([H:10014])[H:10015])[O:10011][C:10012]([H:10021])([H:10022])[H:10023].[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:1]([O-:2])([O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])[O:11][C:12]([H:21])([H:22])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-O CC(=O)O[C@](CCC=O)([O-])OC.CC(=O)[O:21][C@:20](CCC=O)([O-:10])OC>>CC(=O)[O-:21].CC(=O)O[C@](CCC=O)([O-])OC.CO[C@@:20](=[O:10])CCC=O 10=20;20,21=21
n_O > σ^*_O-C CC(=O)O[C@:21](CCC=O)([O-:20])OC.CC(=O)O[C@](CCC=O)([O-:10])OC>>CC(=O)O[C@@-:21](CCC=O)OC.CC(=O)O[C@@](CCC=O)(OC)[O:10][O-:20] 10=20;20,21=21
2120

---

[H:10020][C:10009](=[O:10010])[C:10008]([H:10018])([H:10019])[C:10007]([H:10016])([H:10017])[C@:10001]([O-:10002])([O:10003][C:10005](=[O:10006])[C:10004]([H:10013])([H:10014])[H:10015])[O:10011][C:10012]([H:10021])([H:10022])[H:10023].[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:1]([O-:2])([O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])[O:11][C:12]([H:21])([H:22])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10011\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)O[C@](CCC=O)([O-])OC.CC(=O)[O:21][C@:20](CCC=O)([O-:10])OC>>CC(=O)[O-:21].CC(=O)O[C@](CCC=O)([O-])OC.CO[C@@:20](=[O:10])CCC=O 10=20;20,21=21
σ_C-O > σ^*_C-O CC(=O)O[C@:10](CCC=O)([O-])[O:11]C.CC(=O)[O:21][C@:20](CCC=O)([O-])OC>>CC(=O)[O-:21].CC(=O)O[C@@:10](CCC=O)([C@@:20](CCC=O)([O-])OC)[O-].C[O+:11] 10,11=10,20;20,21=21
2121

---

[H:10020][C:10009](=[O:10010])[C:10008]([H:10018])([H:10019])[C:10007]([H:10016])([H:10017])[C@:10001]([O-:10002])([O:10003][C:10005](=[O:10006])[C:10004]([H:10013])([H:10014])[H:10015])[O:10011][C:10012]([H:10021])([H:10022])[H:10023].[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:1]([O-:2])([O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])[O:11][C:12]([H:21])([H:22])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)O[C@](CCC=O)([O-])OC.CC(=O)[O:21][C@:20](CCC=O)([O-:10])OC>>CC(=O)[O-:21].CC(=O)O[C@](CCC=O)([O-])OC.CO[C@@:20](=[O:10])CCC=O 10=20;20,21=21
σ_O-C > σ^*_C-O CC(=O)[O:10][C@:11](CCC=O)([O-])OC.CC(=O)[O:21][C@:20](CCC=O)([O-])OC>>CC(=O)[O-:21].CC(=O)[O:10][C@@:20](CCC=O)([O-])OC.CO[C@+:11](CCC=O)[O-] 10,11=10,20;20,21=21
2121

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tsp2\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].CC(=[O:10])[O-]>>[H:20][O+:10]=C(C)[O-].[OH2:21] 10=20;20,21=21
2122

---

[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@@:1]([O-:2])([O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])[O:11][C:12]([H:21])([H:22])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '21\tsigma\t12\t2; 11\tsigma\t1\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](CCC=O)([O-:10])OC>>CC(=O)[O-:21].CO[C@:20](=[O:10])CCC=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH2:21][O:22][C@:23](CCC=O)([O-:10])OC(=O)C>>[H:20][O:10][C@-:23](CCC=O)OC(=O)C.[CH2:21]=[O:22] 10=20;20,21=21,22;22,23=23
2125

---

[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@@:1]([O-:2])([O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15])[O:11][C:12]([H:21])([H:22])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t21\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](CCC=O)([O-:10])OC>>CC(=O)[O-:21].CO[C@:20](=[O:10])CCC=O 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]O[C@](CCC=O)([O-:10])OC(=O)C>>[H-:21].CC(=O)O[C@]1([O:10][CH2:20]O1)CCC=O 10=20;20,21=21
2125

---

[H:18][C:8](=[O:9])[C:7]([H:16])([H:17])[C:6]([H:14])([H:15])[C:1](=[O:2])[C:3]([H:4])([H:12])[H:13].[H:19][C:10]([H:20])([H:21])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t6\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCC=O.C[O-:10].[Na+]>>[H:20][O:10]C.[CH2:21]=[C:22](CCC=O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CC=O)[C:22](=[O:23])C.C[O-:10].[Na+]>>[H:20][O:10]C.C[C:22](=[CH:21]CC=O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
2128

---

[H:18][C:8](=[O:9])[C:7]([H:16])([H:17])[C:6]([H:14])([H:15])[C:1](=[O:2])[C:3]([H:4])([H:12])[H:13].[H:19][C:10]([H:20])([H:21])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCC=O.C[O-:10].[Na+]>>[H:20][O:10]C.[CH2:21]=[C:22](CCC=O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20][O-:10].CC(=O)CCC=O.[Na+]>>[H-:21].CC(=O)CCC=O.[CH2:20]=[O:10].[Na+] 10=20;20,21=21
2128

---

[H:5][C:7](=[C:8]([C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1](=[O:2])[H:14])[O-:9])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[C:11](CC[CH:20]=[O:21])[O-:12]>>C1C[C:11](=[O:12])[CH2:10][CH:20]1[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH2:10]=[C:11]([CH2:20][CH2:21]C=O)[O-:12]>>[CH2-:21]C=O.[CH2:10]1[CH2:20][C:11]1=[O:12] 10,11=10,20;12=11;20,21=21
2131

---

[H:5][C:7](=[C:8]([C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1](=[O:2])[H:14])[O-:9])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[C:11](CC[CH:20]=[O:21])[O-:12]>>C1C[C:11](=[O:12])[CH2:10][CH:20]1[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH2:10]=[C:11]([CH2:21][CH2:20]C=O)[O-:12]>>[CH2-:21][C:11](=[O:12])[CH2:10][CH2:20]C=O 10,11=10,20;12=11;20,21=21
2131

---

[H:15][C:3]1([C:4](=[O:5])[C:8]([C@@:9]([C:2]1([H:13])[H:14])([H:10])[O-:1])([H:17])[H:18])[H:16].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tpi\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C1CC(=O)C[C@H]1[O-:10]>>[H:20][O:10][C@H]1CCC(=O)C1.[OH2:21] 10=20;20,21=21
n_O > π^*_C=O C1C[C:20](=[O:21])C[C@H]1[O-:10].[OH3+]>>C1C[C:20]2(C[C@H]1[O:10]2)[O-:21].[OH3+] 10=20;20,21=21
2134

---

[H:15][C:3]1([C:4](=[O:5])[C:8]([C@@:9]([C:2]1([H:13])[H:14])([H:10])[O-:1])([H:17])[H:18])[H:16].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C1CC(=O)C[C@H]1[O-:10]>>[H:20][O:10][C@H]1CCC(=O)C1.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1[C@H](CCC1=O)[O-:10].[OH3+]>>[H-:21].C1CC(=O)[CH:20]2[C@H]1[O:10]2.[OH3+] 10=20;20,21=21
2134

---

[H:16][C:9]1([C:1](=[O:2])[C:3]([C@@:6]([C:8]1([H:14])[H:15])([H:7])[O:10][H:18])([H:4])[H:13])[H:17].[H:19][C:11]([H:20])([H:21])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C@H](CC[C:22]1=[O:23])O.C[O-:10].[Na+]>>[H:20][O:10]C.C1C[C:22](=[CH:21][C@H]1O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[O-:10].C1CC(=O)[CH2:21][C@H:20]1O.[Na+]>>C[O:10][C@@H:20](CCC(=O)[CH2-:21])O.[Na+] 10=20;20,21=21
2137

---

[H:16][C:9]1([C:1](=[O:2])[C:3]([C@@:6]([C:8]1([H:14])[H:15])([H:7])[O:10][H:18])([H:4])[H:13])[H:17].[H:19][C:11]([H:20])([H:21])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C@H](CC[C:22]1=[O:23])O.C[O-:10].[Na+]>>[H:20][O:10]C.C1C[C:22](=[CH:21][C@H]1O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1CC(=O)C[C@H]1O.C[O-:10].[Na+]>>[H-:21].C[O:10][CH:20]1CC(=O)C[C@H]1O.[Na+] 10=20;20,21=21
2137

---

[H:16][C:9]1([C:1](=[O:2])[C:3]([C@@:6]([C:8]1([H:14])[H:15])([H:7])[O:10][H:18])([H:4])[H:13])[H:17].[H:19][C:11]([H:20])([H:21])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 9\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C@H](CC[C:22]1=[O:23])O.C[O-:10].[Na+]>>[H:20][O:10]C.C1C[C:22](=[CH:21][C@H]1O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1C[C@@H](C[C:21]1=[O:20])O.C[O-:10].[Na+]>>[H-:23].C[O:10][O:20][C:21]1=[CH:22]C[C@@H](C1)O.[Na+] 10=20;20,21=21,22;22,23=23
2137

---

[H:15][C:3]1([C:4](=[O:5])[C:8]([C@:9]([C:2]1([H:13])[H:14])([H:10])[O-:1])([H:17])[H:18])[H:16].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t3\t2; 2\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C1CC(=O)C[C@@H]1[O-:10]>>[H:20][O:10][C@@H]1CCC(=O)C1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1[CH:21](C(=O)C[C@@H]1[O-:10])[H:20].[OH3+]>>[H-:23].[H:20][O:10][C@H]1CC(=O)[CH:21]=[CH:22]1.[OH3+] 10=20;20,21=21,22;22,23=23
2140

---

[H:15][C:3]1([C:4](=[O:5])[C:8]([C@:9]([C:2]1([H:13])[H:14])([H:10])[O-:1])([H:17])[H:18])[H:16].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tpi\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C1CC(=O)C[C@@H]1[O-:10]>>[H:20][O:10][C@@H]1CCC(=O)C1.[OH2:21] 10=20;20,21=21
n_O > π^*_C=O C1C[C:20](=[O:21])C[C@@H]1[O-:10].[OH3+]>>C1C[C:20]2(C[C@@H]1[O:10]2)[O-:21].[OH3+] 10=20;20,21=21
2140

---

[H:15][C:3]1([C:4](=[O:5])[C:8]([C@:9]([C:2]1([H:13])[H:14])([H:10])[O-:1])([H:17])[H:18])[H:16].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C1CC(=O)C[C@@H]1[O-:10]>>[H:20][O:10][C@@H]1CCC(=O)C1.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1[C@@H](CCC1=O)[O-:10].[OH3+]>>[H-:21].C1CC(=O)[CH:20]2[C@@H]1[O:10]2.[OH3+] 10=20;20,21=21
2140

---

[H:15][C:3]1([C:4](=[O:5])[C:8]([C@:9]([C:2]1([H:13])[H:14])([H:10])[O-:1])([H:17])[H:18])[H:16].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tpi\t4\t2; 8\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C1CC(=O)C[C@@H]1[O-:10]>>[H:20][O:10][C@@H]1CCC(=O)C1.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1[C@@H](CC[C:21]1=[O:20])[O-:10].[OH3+]>>[H-:23].C1C[C:21]2=[CH:22][C@@H]1[O:10][O:20]2.[OH3+] 10=20;20,21=21,22;22,23=23
2140

---

[H:15][C:3]1([C:4](=[O:5])[C:8]([C@:9]([C:2]1([H:13])[H:14])([H:10])[O-:1])([H:17])[H:18])[H:16].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2; 8\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C1CC(=O)C[C@@H]1[O-:10]>>[H:20][O:10][C@@H]1CCC(=O)C1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1C(=O)CC[C@@:21]1([H:20])[O-:10].[OH3+]>>[H-:23].[H:20][O:10][C@:21]1=[CH:22]C(=O)CC1.[OH3+] 10=20;20,21=21,22;22,23=23
2140

---

[H:15][C:3]1([C:4](=[O:5])[C:8]([C@:9]([C:2]1([H:13])[H:14])([H:10])[O-:1])([H:17])[H:18])[H:16].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C1CC(=O)C[C@@H]1[O-:10]>>[H:20][O:10][C@@H]1CCC(=O)C1.[OH2:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH:10]1CC(=O)C[C@@H]1[O-].[H:20][OH2+:21]>>[H+:11].[H:20][CH:10]1CC(=O)C[C@@H]1[O-].[OH2:21] 10,11=10,20;20,21=21
2140

---

[H:15][C:3]1([C:4](=[O:5])[C:8]([C@:9]([C:2]1([H:13])[H:14])([H:10])[O-:1])([H:17])[H:18])[H:16].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tpi\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C1CC(=O)C[C@@H]1[O-:10]>>[H:20][O:10][C@@H]1CCC(=O)C1.[OH2:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][OH2+:21].C1C[C:11](=[O:10])C[C@@H]1[O-]>>[H:20][O:10][C+:11]1CC[C@H](C1)[O-].[OH2:21] 10,11=10,20;20,21=21
2140

---

[H:16][C:9]1([C:1](=[O:2])[C:3]([C@:6]([C:8]1([H:14])[H:15])([H:7])[O:10][H:18])([H:4])[H:13])[H:17].[H:19][C:11]([H:20])([H:21])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t10\t2; 6\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C@@H](CC[C:22]1=[O:23])O.C[O-:10].[Na+]>>[H:20][O:10]C.C1C[C:22](=[CH:21][C@@H]1O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@@H:22]1[CH2:23]CC(=O)C1.C[O-:10].[Na+]>>[H:20][O:10]C.[CH2-:23]CC(=O)C[C@H:22]=[O:21].[Na+] 10=20;20,21=21,22;22,23=23
2143

---

[H:16][C:9]1([C:1](=[O:2])[C:3]([C@:6]([C:8]1([H:14])[H:15])([H:7])[O:10][H:18])([H:4])[H:13])[H:17].[H:19][C:11]([H:20])([H:21])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C@@H](CC[C:22]1=[O:23])O.C[O-:10].[Na+]>>[H:20][O:10]C.C1C[C:22](=[CH:21][C@@H]1O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[O-:10].[CH2:20]1CC(=O)C[C@@H:21]1O.[Na+]>>C[O:10][CH2:20]CC(=O)C[C@H-:21]O.[Na+] 10=20;20,21=21
2143

---

[H:16][C:9]1([C:1](=[O:2])[C:3]([C@:6]([C:8]1([H:14])[H:15])([H:7])[O:10][H:18])([H:4])[H:13])[H:17].[H:19][C:11]([H:20])([H:21])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C@@H](CC[C:22]1=[O:23])O.C[O-:10].[Na+]>>[H:20][O:10]C.C1C[C:22](=[CH:21][C@@H]1O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[O-:10].C1[CH2:20][C:21](=O)C[C@@H]1O.[Na+]>>C[O:10][CH2:20]C[C@H](C[C-:21]=O)O.[Na+] 10=20;20,21=21
2143

---

[H:16][C:9]1([C:1](=[O:2])[C:3]([C@:6]([C:8]1([H:14])[H:15])([H:7])[O:10][H:18])([H:4])[H:13])[H:17].[H:19][C:11]([H:20])([H:21])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t9\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C@@H](CC[C:22]1=[O:23])O.C[O-:10].[Na+]>>[H:20][O:10]C.C1C[C:22](=[CH:21][C@@H]1O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1C[C@H]([CH2:23][C:22]1=O)O.C[O-:10].[Na+]>>[H:20][O:10]C.[CH2-:23][C@@H](C[CH:21]=[C:22]=O)O.[Na+] 10=20;20,21=21,22;22,23=23
2143

---

[H:10016][C:10009]1([C:10001](=[O:10002])[C:10003]([C@:10006]([C:10008]1([H:10014])[H:10015])([H:10007])[O:10010][H:10018])([H:10004])[H:10013])[H:10017].[H:16][C:9]1([C:1](=[O:2])[C:3]([C@:6]([C:8]1([H:14])[H:15])([H:7])[O:10][H:18])([H:4])[H:13])[H:17].[H:19][C:11]([H:20])([H:21])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C@@H](CC[C:22]1=[O:23])O.C[O-:10].C1CC(=O)C[C@@H]1O.[Na+]>>[H:20][O:10]C.C1CC(=O)C[C@@H]1O.C1C[C:22](=[CH:21][C@@H]1O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12]1[C@@H](CC[C:11]1=[O:10])O.[H:20][CH:21]1[C@@H](CC[C:22]1=[O:23])O.C[O-].[Na+]>>[H+:13].[H:20][O:10][C:11]1=[CH:12][C@@H](CC1)O.C[O-].C1C[C:22](=[CH:21][C@@H]1O)[O-:23].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
2145

---

[H:10016][C:10009]1([C:10001](=[O:10002])[C:10003]([C@:10006]([C:10008]1([H:10014])[H:10015])([H:10007])[O:10010][H:10018])([H:10004])[H:10013])[H:10017].[H:16][C:9]1([C:1](=[O:2])[C:3]([C@:6]([C:8]1([H:14])[H:15])([H:7])[O:10][H:18])([H:4])[H:13])[H:17].[H:19][C:11]([H:20])([H:21])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C@@H](CC[C:22]1=[O:23])O.C[O-:10].C1CC(=O)C[C@@H]1O.[Na+]>>[H:20][O:10]C.C1CC(=O)C[C@@H]1O.C1C[C:22](=[CH:21][C@@H]1O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1[C@@H](CCC1=O)O.[H:20][CH:21]1[C@@H](CC[C:22]1=[O:23])O.C[O-].[Na+]>>[H:10][H:20].C[O-].C1C[C:22](=[CH:21][C@@H]1O)[O-:23].C1CC(=O)[CH+:11][C@@H]1O.[Na+] 10,11=10,20;20,21=21,22;22,23=23
2145

---

[H:4][C:3]([H:15])([H:16])[C:1](=[O:2])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[C:8](=[O:9])[O:10][C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[H:25].[H:26][C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCC(=O)OCC.C[O-:10].[Na+]>>[H:20][O:10]C.CCOC(=O)CC[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O C[CH2:20][O:21]C(=O)CCC(=O)C.C[O-:10].[Na+]>>C[CH2:20][O:10]C.CC(=O)CCC(=O)[O-:21].[Na+] 10=20;20,21=21
2146

---

[H:4][C:3]([H:15])([H:16])[C:1](=[O:2])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[C:8](=[O:9])[O:10][C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[H:25].[H:26][C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('23\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCC(=O)OCC.C[O-:10].[Na+]>>[H:20][O:10]C.CCOC(=O)CC[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]COC(=O)CC[C:22](=[O:23])[CH2:21][H:20].C[O-].[Na+]>>[H:20][H:10].C[O-].[CH2:21]=[C:22](CCC(=O)OC[CH2+:11])[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2146

---

[H:20][C:7](=[C:8]([C:10]([H:18])([H:19])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[O-:9])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CC[C:11](=[CH2:10])[O-:12]>>CCO[C:20]1(CC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C CCO[C:21](=[O:20])CC[C:11](=[CH2:10])[O-:12]>>CCO[C-:21]1CC[C:11](=[O:12])[CH2:10][O:20]1 10,11=10,20;12=11;20,21=21
2149

---

[H:10020][C:10007](=[C:10008]([C:10010]([H:10018])([H:10019])[C:10006]([H:10016])([H:10017])[C:10001](=[O:10002])[O:10005][C:10004]([H:10014])([H:10015])[C:10003]([H:10011])([H:10012])[H:10013])[O-:10009])[H:10021].[H:20][C:7](=[C:8]([C:10]([H:18])([H:19])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[O-:9])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10007\tsigma\t10020\t2')
n_O > π_C=C > π^*_C=O CCOC(=O)CCC(=C)[O-].CCO[C:20](=[O:21])CC[C:11](=[CH2:10])[O-:12]>>CCOC(=O)CCC(=C)[O-].CCO[C:20]1(CC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20]=C(CCC(=O)OCC)[O-].CCOC(=O)CC[C:11](=[CH2:10])[O-:12]>>[H-:21].CCOC(=O)CC[C:11](=[O:12])[CH2:10][CH:20]=C(CCC(=O)OCC)[O-] 10,11=10,20;12=11;20,21=21
2150

---

[H:10020][C:10007](=[C:10008]([C:10010]([H:10018])([H:10019])[C:10006]([H:10016])([H:10017])[C:10001](=[O:10002])[O:10005][C:10004]([H:10014])([H:10015])[C:10003]([H:10011])([H:10012])[H:10013])[O-:10009])[H:10021].[H:20][C:7](=[C:8]([C:10]([H:18])([H:19])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[O-:9])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10018\tsigma\t10010\t2; 10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=O CCOC(=O)CCC(=C)[O-].CCO[C:20](=[O:21])CC[C:11](=[CH2:10])[O-:12]>>CCOC(=O)CCC(=C)[O-].CCO[C:20]1(CC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH:21](CC(=O)OCC)[C:22](=C)[O-:23].CCOC(=O)CC[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])CCC(=O)OCC.CCOC(=O)C[CH:21]=[C:22]=C.[O-2:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
2150

---

[H:10020][C:10007](=[C:10008]([C:10010]([H:10018])([H:10019])[C:10006]([H:10016])([H:10017])[C:10001](=[O:10002])[O:10005][C:10004]([H:10014])([H:10015])[C:10003]([H:10011])([H:10012])[H:10013])[O-:10009])[H:10021].[H:20][C:7](=[C:8]([C:10]([H:18])([H:19])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[O-:9])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10006\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCOC(=O)CCC(=C)[O-].CCO[C:20](=[O:21])CC[C:11](=[CH2:10])[O-:12]>>CCOC(=O)CCC(=C)[O-].CCO[C:20]1(CC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O CCO[C:10](=O)[CH2:11]CC(=C)[O-].CCO[C:20](=[O:21])CCC(=C)[O-]>>CCO[C:10](=O)[C:20](CCC(=C)[O-])([O-:21])OCC.C=C(C[CH2+:11])[O-] 10,11=10,20;20,21=21
2151

---

[H:18][C:7]1([C:8](=[O:9])[C:10]([C@@:1]([C:6]1([H:16])[H:17])([O-:2])[O:3][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > σ^*_C-O CC[O:21][C@:20]1(CCC(=O)C1)[O-:10]>>CC[O-:21].C1C[C@:20](=[O:10])CC1=O 10=20;20,21=21
n_O > σ^*_C-C CCO[C@]1(C[CH2:21][C:20](=O)C1)[O-:10]>>CCO[C@]1(C[C:20](=O)[O:10]1)C[CH2-:21] 10=20;20,21=21
2152

---

[H:18][C:7]1([C:8](=[O:9])[C:10]([C@@:1]([C:6]1([H:16])[H:17])([O-:2])[O:3][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20]1(CCC(=O)C1)[O-:10]>>CC[O-:21].C1C[C@:20](=[O:10])CC1=O 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][CH2:10][O:21][C@:20]1(CCC(=O)C1)[O-]>>[CH3+:11].C1C[C@:20](CC1=O)([CH2:10][O-:21])[O-] 10,11=10,20;20,21=21
2152

---

[H:18][C:7]1([C:8](=[O:9])[C:10]([C@@:1]([C:6]1([H:16])[H:17])([O-:2])[O:3][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20]1(CCC(=O)C1)[O-:10]>>CC[O-:21].C1C[C@:20](=[O:10])CC1=O 10=20;20,21=21
σ_C-C > σ^*_C-O CC[O:21][C@:20]1([CH2:10][CH2:11]C(=O)C1)[O-]>>CC[O-:21].[CH2:10]=[C@@:20](CC(=O)[CH2+:11])[O-] 10,11=10,20;20,21=21
2152

---

[H:18][C:7]1([C:8](=[O:9])[C:10]([C@@:1]([C:6]1([H:16])[H:17])([O-:2])[O:3][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2; 10\tsigma\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20]1(CCC(=O)C1)[O-:10]>>CC[O-:21].C1C[C@:20](=[O:10])CC1=O 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-O [H:13][CH:12]1[C:11](=[O:10])CC[C@:20]1([O-])[O:21]CC>>[H+:13].CC[O-:21].C1C[C@@:20]2([CH:12]=[C:11]1[O:10]2)[O-] 10,11=10,20;12,13=11,12;20,21=21
2152

---

[H:10018][C:10007]1([C:10008](=[O:10009])[C:10010]([C@@:10001]([C:10006]1([H:10016])[H:10017])([O-:10002])[O:10003][C:10005]([H:10014])([H:10015])[C:10004]([H:10011])([H:10012])[H:10013])([H:10020])[H:10021])[H:10019].[H:18][C:7]1([C:8](=[O:9])[C:10]([C@@:1]([C:6]1([H:16])[H:17])([O-:2])[O:3][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@]1(CCC(=O)C1)[O-].CC[O:21][C@:20]1(CCC(=O)C1)[O-:10]>>CC[O-:21].CCO[C@]1(CCC(=O)C1)[O-].C1C[C@:20](=[O:10])CC1=O 10=20;20,21=21
σ_O-C > σ^*_C-O CC[O:10][C@:11]1(CCC(=O)C1)[O-].CC[O:21][C@:20]1(CCC(=O)C1)[O-]>>CC[O-:21].CC[O:10][C@@:20]1(CCC(=O)C1)[O-].C1C[C@+:11](CC1=O)[O-] 10,11=10,20;20,21=21
2154

---

[H:4][C:3]1([C:1](=[O:2])[C:9]([C:8]([C:6]1=[O:7])([H:13])[H:14])([H:15])[H:16])[H:12].[H:17][C:10]([H:18])([H:19])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC1=O.C[O-:10].[Na+]>>[H:20][O:10]C.C1CC(=O)[CH:21]=[C:22]1[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[O-:10].C1[CH2:21][C:20](=O)CC1=O.[Na+]>>C[O:10][C:20](=O)CC(=O)C[CH2-:21].[Na+] 10=20;20,21=21
2155

---

[H:4][C:3]1([C:1](=[O:2])[C:9]([C:8]([C:6]1=[O:7])([H:13])[H:14])([H:15])[H:16])[H:12].[H:17][C:10]([H:18])([H:19])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 6\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC1=O.C[O-:10].[Na+]>>[H:20][O:10]C.C1CC(=O)[CH:21]=[C:22]1[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1C(=O)C[CH2:23][C:22]1=O.C[O-:10].[Na+]>>[H:20][O:10]C.[CH2-:23]CC(=O)[CH:21]=[C:22]=O.[Na+] 10=20;20,21=21,22;22,23=23
2155

---

[H:4][C:3]1([C:1](=[O:2])[C:9]([C:8]([C:6]1=[O:7])([H:13])[H:14])([H:15])[H:16])[H:12].[H:17][C:10]([H:18])([H:19])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t9\t2; 8\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC1=O.C[O-:10].[Na+]>>[H:20][O:10]C.C1CC(=O)[CH:21]=[C:22]1[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1[CH:21](C(=O)CC1=O)[H:20].C[O-:10].[Na+]>>[H-:23].[H:20][O:10]C.C1C(=O)[CH:21]=[CH:22]C1=O.[Na+] 10=20;20,21=21,22;22,23=23
2155

---

[H:4][C:3]1([C:1](=[O:2])[C:9]([C:8]([C:6]1=[O:7])([H:13])[H:14])([H:15])[H:16])[H:12].[H:17][C:10]([H:18])([H:19])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC1=O.C[O-:10].[Na+]>>[H:20][O:10]C.C1CC(=O)[CH:21]=[C:22]1[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10]1C[C:22](=[O:23])[CH:21](C1=O)[H:20].C[O-].[Na+]>>[H+:11].[H:20][CH:10]1C[C:22](=[CH:21]C1=O)[O-:23].C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2155

---

[H:18][C:7]1([C:8](=[O:9])[C:10]([C@:1]([C:6]1([H:16])[H:17])([O-:2])[O:3][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2; 7\tsigma\t6\t2')
n_O > σ^*_C-O CC[O:21][C@@:20]1(CCC(=O)C1)[O-:10]>>CC[O-:21].C1C[C@@:20](=[O:10])CC1=O 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO[C@@]1([CH2:23][CH2:22][C:21](=[O:20])C1)[O-:10]>>CCO[C@@]1(C[C:21](=[CH2:22])[O:20][O:10]1)[CH2-:23] 10=20;20,21=21,22;22,23=23
2158

---

[H:18][C:7]1([C:8](=[O:9])[C:10]([C@:1]([C:6]1([H:16])[H:17])([O-:2])[O:3][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t5\t2')
n_O > σ^*_C-O CC[O:21][C@@:20]1(CCC(=O)C1)[O-:10]>>CC[O-:21].C1C[C@@:20](=[O:10])CC1=O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O[C@@]1(CCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCC(=O)C1)O[CH-:21]C 10=20;20,21=21
2158

---

[H:10018][C:10007]1([C:10008](=[O:10009])[C:10010]([C@:10001]([C:10006]1([H:10016])[H:10017])([O-:10002])[O:10003][C:10005]([H:10014])([H:10015])[C:10004]([H:10011])([H:10012])[H:10013])([H:10020])[H:10021])[H:10019].[H:18][C:7]1([C:8](=[O:9])[C:10]([C@:1]([C:6]1([H:16])[H:17])([O-:2])[O:3][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@]1(CCC(=O)C1)[O-].CC[O:21][C@@:20]1(CCC(=O)C1)[O-:10]>>CC[O-:21].CCO[C@@]1(CCC(=O)C1)[O-].C1C[C@@:20](=[O:10])CC1=O 10=20;20,21=21
σ_C-O > σ^*_C-O CCO[C@@:10]1(CCC(=O)C1)[O-:11].CC[O:21][C@@:20]1(CCC(=O)C1)[O-]>>CC[O-:21].CCO[C@:10]1(CCC(=O)C1)[C@:20]2(CCC(=O)C2)[O-].[O:11] 10,11=10,20;20,21=21
2160

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:6][C:1](=[O:2])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[C:9](=[O:10])[N:11]([C:12]([H:25])([H:26])[H:27])[C:13]([H:28])([H:29])[H:30].[H:31][C:14]([H:32])([H:33])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.C[O-:10].[Na+]>>CCO[C:20](CCC(=O)N(C)C)([O-:21])[O:10]C.[Na+] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20]OC(=O)CCC(=O)N(C)C.C[O-:10].[Na+]>>[CH3-:21].CN(C)C(=O)CCC(=O)O[CH2:20][O:10]C.[Na+] 10=20;20,21=21
2161

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:6][C:1](=[O:2])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[C:9](=[O:10])[N:11]([C:12]([H:25])([H:26])[H:27])[C:13]([H:28])([H:29])[H:30].[H:31][C:14]([H:32])([H:33])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t19\t2')
n_O > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.C[O-:10].[Na+]>>CCO[C:20](CCC(=O)N(C)C)([O-:21])[O:10]C.[Na+] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)OC(=O)CCC(=O)N(C)C.C[O-:10].[Na+]>>[H-:21].C[CH:20]([O:10]C)OC(=O)CCC(=O)N(C)C.[Na+] 10=20;20,21=21
2161

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:6][C:1](=[O:2])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[C:9](=[O:10])[N:11]([C:12]([H:25])([H:26])[H:27])[C:13]([H:28])([H:29])[H:30].[H:31][C:14]([H:32])([H:33])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.C[O-:10].[Na+]>>CCO[C:20](CCC(=O)N(C)C)([O-:21])[O:10]C.[Na+] 10=20;20,21=21
n_O > π^*_O=C CCO[C:21](=[O:20])CCC(=O)N(C)C.C[O-:10].[Na+]>>CCO[C-:21](CCC(=O)N(C)C)[O:20][O:10]C.[Na+] 10=20;20,21=21
2161

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:6][C:1](=[O:2])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[C:9](=[O:10])[N:11]([C:12]([H:25])([H:26])[H:27])[C:13]([H:28])([H:29])[H:30].[H:31][C:14]([H:32])([H:33])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tpi\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.C[O-:10].[Na+]>>CCO[C:20](CCC(=O)N(C)C)([O-:21])[O:10]C.[Na+] 10=20;20,21=21
π_O=C > π^*_C=O CCO[C:20](=[O:21])CC[C:11](=[O:10])N(C)C.C[O-].[Na+]>>CCO[C:20]1(CC[C+:11]([O:10]1)N(C)C)[O-:21].C[O-].[Na+] 10,11=10,20;20,21=21
2161

---

[H:10016][C:10003]([H:10017])([H:10018])[C:10004]([H:10019])([H:10020])[O:10006][C:10001](=[O:10002])[C:10007]([H:10021])([H:10022])[C:10008]([H:10023])([H:10024])[C:10009](=[O:10010])[N:10011]([C:10012]([H:10025])([H:10026])[H:10027])[C:10013]([H:10028])([H:10029])[H:10030].[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:6][C:1](=[O:2])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[C:9](=[O:10])[N:11]([C:12]([H:25])([H:26])[H:27])[C:13]([H:28])([H:29])[H:30].[H:31][C:14]([H:32])([H:33])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCOC(=O)CCC(=O)N(C)C.CCO[C:20](=[O:21])CCC(=O)N(C)C.C[O-:10].[Na+]>>CCOC(=O)CCC(=O)N(C)C.CCO[C:20](CCC(=O)N(C)C)([O-:21])[O:10]C.[Na+] 10=20;20,21=21
π_O=C > π^*_C=O CCO[C:11](=[O:10])CCC(=O)N(C)C.CCO[C:20](=[O:21])CCC(=O)N(C)C.C[O-].[Na+]>>CCO[C+:11](CCC(=O)N(C)C)[O:10][C:20](CCC(=O)N(C)C)([O-:21])OCC.C[O-].[Na+] 10,11=10,20;20,21=21
2163

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([O-:2])[O:13][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t24\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([O-:10])OC>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])OC 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10]N(C)C(=O)CC[C@@:20]([O-])(OC)[O:21]CC>>[H+:11].CC[O-:21].CN1[CH2:10][C@@:20](CCC1=O)([O-])OC 10,11=10,20;20,21=21
2164

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([O-:2])[O:13][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('15\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([O-:10])OC>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])OC 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]C[O:21][C@:20](CCC(=O)N(C)C)([O-])OC>>[H:10][C@@:20](CCC(=O)N(C)C)([O-])OC.[CH2+:11]C[O-:21] 10,11=10,20;20,21=21
2164

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([O-:2])[O:13][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('20\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([O-:10])OC>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])OC 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](CC(=O)N(C)C)[C@@:20]([O-])(OC)[O:21]CC>>[H:10][C@@:20]([CH+:11]CC(=O)N(C)C)([O-])OC.CC[O-:21] 10,11=10,20;20,21=21
2164

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:6][C@:1]([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29])([O-:2])[O:3][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](CCC(=O)N(C)C)([O-:10])[O:21]C>>CCO[C@:20](=[O:10])CCC(=O)N(C)C.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CC[O:10][C@:20](CCC(=O)N(C)C)([O-])[O:21]C>>CC[O+:10]=[C@@:20](CCC(=O)N(C)C)[O-].C[O-:21] 10=20;20,21=21
2167

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:6][C@:1]([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29])([O-:2])[O:3][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tpi\t9\t2; 11\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](CCC(=O)N(C)C)([O-:10])[O:21]C>>CCO[C@:20](=[O:10])CCC(=O)N(C)C.C[O-:21] 10=20;20,21=21
n_N > π_O=C > σ^*_C-O CCO[C@:20](CC[C:11](=[O:10])[N:12](C)C)([O-])[O:21]C>>CCO[C@@:20]1(CC[C:11](=[N+:12](C)C)[O:10]1)[O-].C[O-:21] 10,11=10,20;12=11;20,21=21
2167

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:6][C@:1]([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29])([O-:2])[O:3][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](CCC(=O)N(C)C)([O-:10])[O:21]C>>CCO[C@:20](=[O:10])CCC(=O)N(C)C.C[O-:21] 10=20;20,21=21
σ_C-N > σ^*_C-O CCO[C@:20](CCC(=O)[N:11]([CH3:10])C)([O-])[O:21]C>>CCO[C@@:20]([CH3:10])(CCC(=O)[N+:11]C)[O-].C[O-:21] 10,11=10,20;20,21=21
2167

---

[H:19][C:10]([H:20])([H:21])[N:9]([C:7](=[O:8])[C:6]([H:17])([H:18])[C:3]([H:4])([H:16])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[H:27])[C:11]([H:22])([H:23])[H:24].[H:28][C:14]([H:29])([H:30])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)C[CH:21]=[C:22]([O-:23])OC.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_N-C [CH3:21][N:20](C)C(=O)CCC(=O)OC.C[O-:10].[Na+]>>[CH3-:21].C[N:20](C(=O)CCC(=O)OC)[O:10]C.[Na+] 10=20;20,21=21
2169

---

[H:19][C:10]([H:20])([H:21])[N:9]([C:7](=[O:8])[C:6]([H:17])([H:18])[C:3]([H:4])([H:16])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[H:27])[C:11]([H:22])([H:23])[H:24].[H:28][C:14]([H:29])([H:30])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)C[CH:21]=[C:22]([O-:23])OC.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CN(C)C(=O)C[CH2:21][C:20](=O)OC.C[O-:10].[Na+]>>CN(C)C(=O)C[CH2-:21].CO[C:20](=O)[O:10]C.[Na+] 10=20;20,21=21
2169

---

[H:19][C:10]([H:20])([H:21])[N:9]([C:7](=[O:8])[C:6]([H:17])([H:18])[C:3]([H:4])([H:16])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[H:27])[C:11]([H:22])([H:23])[H:24].[H:28][C:14]([H:29])([H:30])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)C[CH:21]=[C:22]([O-:23])OC.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O CN(C)C(=O)CC[C:20](=O)[O:21]C.C[O-:10].[Na+]>>CN(C)C(=O)CC[C:20](=O)[O:10]C.C[O-:21].[Na+] 10=20;20,21=21
2169

---

[H:19][C:10]([H:20])([H:21])[N:9]([C:7](=[O:8])[C:6]([H:17])([H:18])[C:3]([H:4])([H:16])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[H:27])[C:11]([H:22])([H:23])[H:24].[H:28][C:14]([H:29])([H:30])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)C[CH:21]=[C:22]([O-:23])OC.[Na+] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])OC.[CH3:11][O-:10].[Na+]>>[H:20][O-:10].[CH3+:11].CN(C)C(=O)C[CH:21]=[C:22]([O-:23])OC.[Na+] 10,11=10,20;20,21=21,22;22,23=23
2169

---

[H:47]/[C:7](=[C:8](/[O-:9])\[O:22][C:23]([H:48])([H:49])[H:50])/[C:21]([H:45])([H:46])[C:19](=[O:20])[N:17]([C:16]([H:39])([H:40])[H:41])[C:18]([H:42])([H:43])[H:44].[H:24][C:3]([H:25])([H:26])[C:4]([H:27])([H:28])[O:5][C:1](=[O:2])[C:6]([H:29])([H:30])[C:10]([H:31])([H:32])[C:11](=[O:12])[N:13]([C:14]([H:33])([H:34])[H:35])[C:15]([H:36])([H:37])[H:38]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '29\tsigma\t6\t2; 1\tsigma\t5\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.CN(C)C(=O)C/[CH:10]=[C:11](\[O-:12])/OC>>CCO[C:20](CCC(=O)N(C)C)([CH:10](CC(=O)N(C)C)[C:11](=[O:12])OC)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH:21](CC(=O)N(C)C)[C:22](=O)[O:23]CC.CN(C)C(=O)C/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CC(=O)N(C)C)[C:11](=[O:12])OC.CC[O-:23].CN(C)C(=O)C[CH:21]=[C:22]=O 10,11=10,20;12=11;20,21=21,22;22,23=23
2172

---

[H:47]/[C:7](=[C:8](/[O-:9])\[O:22][C:23]([H:48])([H:49])[H:50])/[C:21]([H:45])([H:46])[C:19](=[O:20])[N:17]([C:16]([H:39])([H:40])[H:41])[C:18]([H:42])([H:43])[H:44].[H:24][C:3]([H:25])([H:26])[C:4]([H:27])([H:28])[O:5][C:1](=[O:2])[C:6]([H:29])([H:30])[C:10]([H:31])([H:32])[C:11](=[O:12])[N:13]([C:14]([H:33])([H:34])[H:35])[C:15]([H:36])([H:37])[H:38]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.CN(C)C(=O)C/[CH:10]=[C:11](\[O-:12])/OC>>CCO[C:20](CCC(=O)N(C)C)([CH:10](CC(=O)N(C)C)[C:11](=[O:12])OC)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCOC(=O)C[CH2:20][C:21](=O)N(C)C.CN(C)C(=O)C/[CH:10]=[C:11](\[O-:12])/OC>>CCOC(=O)C[CH2:20][CH:10](CC(=O)N(C)C)[C:11](=[O:12])OC.CN(C)[C-:21]=O 10,11=10,20;12=11;20,21=21
2172

---

[H:47]/[C:7](=[C:8](/[O-:9])\[O:22][C:23]([H:48])([H:49])[H:50])/[C:21]([H:45])([H:46])[C:19](=[O:20])[N:17]([C:16]([H:39])([H:40])[H:41])[C:18]([H:42])([H:43])[H:44].[H:24][C:3]([H:25])([H:26])[C:4]([H:27])([H:28])[O:5][C:1](=[O:2])[C:6]([H:29])([H:30])[C:10]([H:31])([H:32])[C:11](=[O:12])[N:13]([C:14]([H:33])([H:34])[H:35])[C:15]([H:36])([H:37])[H:38]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '11\tpi\t12\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.CN(C)C(=O)C/[CH:10]=[C:11](\[O-:12])/OC>>CCO[C:20](CCC(=O)N(C)C)([CH:10](CC(=O)N(C)C)[C:11](=[O:12])OC)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=O CCOC(=O)CC[C:20](=[O:21])N(C)C.CN(C)C(=O)C/[CH:10]=[C:11](\[O-:12])/OC>>CCOC(=O)CC[C:20]([CH:10](CC(=O)N(C)C)[C:11](=[O:12])OC)(N(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
2172

---

[H:47]/[C:7](=[C:8](/[O-:9])\[O:22][C:23]([H:48])([H:49])[H:50])/[C:21]([H:45])([H:46])[C:19](=[O:20])[N:17]([C:16]([H:39])([H:40])[H:41])[C:18]([H:42])([H:43])[H:44].[H:24][C:3]([H:25])([H:26])[C:4]([H:27])([H:28])[O:5][C:1](=[O:2])[C:6]([H:29])([H:30])[C:10]([H:31])([H:32])[C:11](=[O:12])[N:13]([C:14]([H:33])([H:34])[H:35])[C:15]([H:36])([H:37])[H:38]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '17\tsigma\t16\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.CN(C)C(=O)C/[CH:10]=[C:11](\[O-:12])/OC>>CCO[C:20](CCC(=O)N(C)C)([CH:10](CC(=O)N(C)C)[C:11](=[O:12])OC)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_N-C CCOC(=O)CCC(=O)N(C)C.[CH3:21][N:20](C)C(=O)C/[CH:10]=[C:11](\[O-:12])/OC>>[CH3-:21].CCOC(=O)CCC(=O)N(C)C.C[N:20]1[CH:10](CC1=O)[C:11](=[O:12])OC 10,11=10,20;12=11;20,21=21
2172

---

[H:47]/[C:7](=[C:8](/[O-:9])\[O:22][C:23]([H:48])([H:49])[H:50])/[C:21]([H:45])([H:46])[C:19](=[O:20])[N:17]([C:16]([H:39])([H:40])[H:41])[C:18]([H:42])([H:43])[H:44].[H:24][C:3]([H:25])([H:26])[C:4]([H:27])([H:28])[O:5][C:1](=[O:2])[C:6]([H:29])([H:30])[C:10]([H:31])([H:32])[C:11](=[O:12])[N:13]([C:14]([H:33])([H:34])[H:35])[C:15]([H:36])([H:37])[H:38]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t24\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.CN(C)C(=O)C/[CH:10]=[C:11](\[O-:12])/OC>>CCO[C:20](CCC(=O)N(C)C)([CH:10](CC(=O)N(C)C)[C:11](=[O:12])OC)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10]CO[C:20](=[O:21])CCC(=O)N(C)C.CN(C)C(=O)C/C=C(\[O-])/OC>>[H+:11].CN(C)C(=O)CC[C:20]1([CH2:10]CO1)[O-:21].CN(C)C(=O)C/C=C(\[O-])/OC 10,11=10,20;20,21=21
2172

---

[H:47]/[C:7](=[C:8](/[O-:9])\[O:22][C:23]([H:48])([H:49])[H:50])/[C:21]([H:45])([H:46])[C:19](=[O:20])[N:17]([C:16]([H:39])([H:40])[H:41])[C:18]([H:42])([H:43])[H:44].[H:24][C:3]([H:25])([H:26])[C:4]([H:27])([H:28])[O:5][C:1](=[O:2])[C:6]([H:29])([H:30])[C:10]([H:31])([H:32])[C:11](=[O:12])[N:13]([C:14]([H:33])([H:34])[H:35])[C:15]([H:36])([H:37])[H:38]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.CN(C)C(=O)C/[CH:10]=[C:11](\[O-:12])/OC>>CCO[C:20](CCC(=O)N(C)C)([CH:10](CC(=O)N(C)C)[C:11](=[O:12])OC)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-O > π^*_C=O C[CH2:10][O:11][C:20](=[O:21])CCC(=O)N(C)C.CN(C)C(=O)C/C=C(\[O-])/OC>>C[CH2:10][C:20](CCC(=O)N(C)C)([O-:21])[O+:11].CN(C)C(=O)C/C=C(\[O-])/OC 10,11=10,20;20,21=21
2172

---

[H:47]/[C:7](=[C:8](/[O-:9])\[O:22][C:23]([H:48])([H:49])[H:50])/[C:21]([H:45])([H:46])[C:19](=[O:20])[N:17]([C:16]([H:39])([H:40])[H:41])[C:18]([H:42])([H:43])[H:44].[H:24][C:3]([H:25])([H:26])[C:4]([H:27])([H:28])[O:5][C:1](=[O:2])[C:6]([H:29])([H:30])[C:10]([H:31])([H:32])[C:11](=[O:12])[N:13]([C:14]([H:33])([H:34])[H:35])[C:15]([H:36])([H:37])[H:38]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t29\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.CN(C)C(=O)C/[CH:10]=[C:11](\[O-:12])/OC>>CCO[C:20](CCC(=O)N(C)C)([CH:10](CC(=O)N(C)C)[C:11](=[O:12])OC)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](CC(=O)N(C)C)[C:20](=[O:21])OCC.CN(C)C(=O)C/C=C(\[O-])/OC>>[H+:11].CCO[C:20](=[CH:10]CC(=O)N(C)C)[O-:21].CN(C)C(=O)C/C=C(\[O-])/OC 10,11=10,20;20,21=21
2172

---

[H:47]/[C:7](=[C:8](/[O-:9])\[O:22][C:23]([H:48])([H:49])[H:50])/[C:21]([H:45])([H:46])[C:19](=[O:20])[N:17]([C:16]([H:39])([H:40])[H:41])[C:18]([H:42])([H:43])[H:44].[H:24][C:3]([H:25])([H:26])[C:4]([H:27])([H:28])[O:5][C:1](=[O:2])[C:6]([H:29])([H:30])[C:10]([H:31])([H:32])[C:11](=[O:12])[N:13]([C:14]([H:33])([H:34])[H:35])[C:15]([H:36])([H:37])[H:38]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('13\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.CN(C)C(=O)C/[CH:10]=[C:11](\[O-:12])/OC>>CCO[C:20](CCC(=O)N(C)C)([CH:10](CC(=O)N(C)C)[C:11](=[O:12])OC)[O-:21] 10,11=10,20;12=11;20,21=21
n_N > π^*_C=O CCO[C:20](=[O:21])CCC(=O)[N:10](C)C.CN(C)C(=O)C/C=C(\[O-])/OC>>CCO[C:20]1(CCC(=O)[N+:10]1(C)C)[O-:21].CN(C)C(=O)C/C=C(\[O-])/OC 10=20;20,21=21
2172

---

[H:10047]/[C:10007](=[C:10008](/[O-:10009])\[O:10022][C:10023]([H:10048])([H:10049])[H:10050])/[C:10021]([H:10045])([H:10046])[C:10019](=[O:10020])[N:10017]([C:10016]([H:10039])([H:10040])[H:10041])[C:10018]([H:10042])([H:10043])[H:10044].[H:47]/[C:7](=[C:8](/[O-:9])\[O:22][C:23]([H:48])([H:49])[H:50])/[C:21]([H:45])([H:46])[C:19](=[O:20])[N:17]([C:16]([H:39])([H:40])[H:41])[C:18]([H:42])([H:43])[H:44].[H:24][C:3]([H:25])([H:26])[C:4]([H:27])([H:28])[O:5][C:1](=[O:2])[C:6]([H:29])([H:30])[C:10]([H:31])([H:32])[C:11](=[O:12])[N:13]([C:14]([H:33])([H:34])[H:35])[C:15]([H:36])([H:37])[H:38]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10045\tsigma\t10021\t2; 10007\tsigma\t10047\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.CN(C)C(=O)C/C=C(\[O-])/OC.CN(C)C(=O)C/[CH:10]=[C:11](\[O-:12])/OC>>CCO[C:20](CCC(=O)N(C)C)([CH:10](CC(=O)N(C)C)[C:11](=[O:12])OC)[O-:21].CN(C)C(=O)C/C=C(\[O-])/OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][CH:21](/[C:22](=C(\[O-])/OC)/[H:23])C(=O)N(C)C.CCOC(=O)CCC(=O)N(C)C.CN(C)C(=O)C/[CH:10]=[C:11](\[O-:12])/OC>>[H-:23].[H:20][CH:10](CC(=O)N(C)C)[C:11](=[O:12])OC.CCOC(=O)CCC(=O)N(C)C.CN(C)C(=O)[CH:21]=[C:22]=C([O-])OC 10,11=10,20;12=11;20,21=21,22;22,23=23
2173

---

[H:47]/[C:7](=[C:8](/[O-:9])\[O:22][C:23]([H:48])([H:49])[H:50])/[C:21]([H:45])([H:46])[C:19](=[O:20])[N:17]([C:16]([H:39])([H:40])[H:41])[C:18]([H:42])([H:43])[H:44].[H:10024][C:10003]([H:10025])([H:10026])[C:10004]([H:10027])([H:10028])[O:10005][C:10001](=[O:10002])[C:10006]([H:10029])([H:10030])[C:10010]([H:10031])([H:10032])[C:10011](=[O:10012])[N:10013]([C:10014]([H:10033])([H:10034])[H:10035])[C:10015]([H:10036])([H:10037])[H:10038].[H:24][C:3]([H:25])([H:26])[C:4]([H:27])([H:28])[O:5][C:1](=[O:2])[C:6]([H:29])([H:30])[C:10]([H:31])([H:32])[C:11](=[O:12])[N:13]([C:14]([H:33])([H:34])[H:35])[C:15]([H:36])([H:37])[H:38]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10005\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCOC(=O)CCC(=O)N(C)C.CCO[C:20](=[O:21])CCC(=O)N(C)C.CN(C)C(=O)C/[CH:10]=[C:11](\[O-:12])/OC>>CCOC(=O)CCC(=O)N(C)C.CCO[C:20](CCC(=O)N(C)C)([CH:10](CC(=O)N(C)C)[C:11](=[O:12])OC)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-O > π^*_C=O CC[O:11][C:10](=O)CCC(=O)N(C)C.CCO[C:20](=[O:21])CCC(=O)N(C)C.CN(C)C(=O)C/C=C(\[O-])/OC>>CC[O+:11].CCO[C:20](CCC(=O)N(C)C)([C:10](=O)CCC(=O)N(C)C)[O-:21].CN(C)C(=O)C/C=C(\[O-])/OC 10,11=10,20;20,21=21
2174

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tsigma\t23\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_C-O CCO[C@](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)[O:21][CH3:20])[O-:10]>>CCO[C@](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)[O-:21])[O:10][CH3:20] 10=20;20,21=21
2175

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t32\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C[C@@:20]([C@H](CC(=O)N(C)C)C(=O)OC)([O-])[O:21]CC)C(=O)N(C)C>>[H+:11].CC[O-:21].CN(C)C(=O)C[C@H](C(=O)OC)[C@@:20]1(C[CH:10]1C(=O)N(C)C)[O-] 10,11=10,20;20,21=21
2175

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_C-N > σ^*_C-O CC[O:21][C@:20](CC[C:10](=O)[N:11](C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-]>>CC[O-:21].C[N+:11]C.CN(C)C(=O)C[C@H](C(=O)OC)[C@@:20]1(CC[C:10]1=O)[O-] 10,11=10,20;20,21=21
2175

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tpi\t17\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
π_C=O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@H](C[C:10](=[O:11])N(C)C)C(=O)OC)[O-]>>CC[O-:21].CN(C)C(=O)CC[C@:20]1([C@H](C[C:10]1(N(C)C)[O+:11])C(=O)OC)[O-] 10,11=10,20;20,21=21
2175

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('42\tsigma\t19\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]N(C)C(=O)C[C@H](C(=O)OC)[C@:20](CCC(=O)N(C)C)([O-])[O:21]CC>>[H:10][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)[CH2+:11])C(=O)OC)[O-].CC[O-:21] 10,11=10,20;20,21=21
2175

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CN(C)C(=O)CCC(=O)[C@H:20]([CH2:21]C(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>CN(C)C(=O)[CH2-:21].CN(C)C(=O)CCC(=O)[C@H:20](C(=O)OC)[O:10]C.[Na+] 10=20;20,21=21
2178

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CN(C)C(=O)CC[C:21](=[O:20])[C@H:22]([CH2:23]C(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>CN(C)C(=O)[CH2-:23].CN(C)C(=O)CC[C:21](=[C@H:22]C(=O)OC)[O:20][O:10]C.[Na+] 10=20;20,21=21,22;22,23=23
2178

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CN(C)C(=O)CCC(=O)[C@H]([CH2:20][C:21](=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>CN(C)[C-:21]=O.CN(C)C(=O)CCC(=O)[C@H]([CH2:20][O:10]C)C(=O)OC.[Na+] 10=20;20,21=21
2178

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '38\tsigma\t17\t2; 16\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C:23](=O)[C@H](CC(=O)N(C)C)C(=O)OC)C(=O)N(C)C.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)C[C@@H]([C-:23]=O)C(=O)OC.CN(C)C(=O)[CH:21]=[CH2:22].[Na+] 10=20;20,21=21,22;22,23=23
2178

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t20\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-N C[N:21](C)[C:20](=O)CCC(=O)[C@H](CC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>C[N-:21]C.CN(C)C(=O)C[C@@H](C(=O)CC[C:20](=O)[O:10]C)C(=O)OC.[Na+] 10=20;20,21=21
2178

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t20\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-N [CH3:20][N:21](C)C(=O)CCC(=O)[C@H](CC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>C[N-:21]C(=O)CCC(=O)[C@H](CC(=O)N(C)C)C(=O)OC.[CH3:20][O:10]C.[Na+] 10=20;20,21=21
2178

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-N > σ^*_H-C > π^*_C=O [H:20][C@:21](C[C:10](=O)[N:11](C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-].[Na+]>>[H:20][C:10](=O)C[C@@:21](=[C:22](CCC(=O)N(C)C)[O-:23])C(=O)OC.C[N+:11]C.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2178

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])[CH2:10][CH2:11]C(=O)N(C)C)C(=O)OC.C[O-].[Na+]>>[H:20][CH2:10][C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].CN(C)C(=O)[CH2+:11].C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2178

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tpi\t18\t2; 17\tsigma\t38\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12](C[C:22](=[O:23])[C@:21]([H:20])(CC(=O)N(C)C)C(=O)OC)[C:11](=[O:10])N(C)C.C[O-].[Na+]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23])N(C)C.C[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
2178

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('38\tsigma\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C[C:22](=[O:23])[C@:21]([H:20])(CC(=O)N(C)C)C(=O)OC)C(=O)N(C)C.C[O-].[Na+]>>[H:10][H:20].CN(C)C(=O)C[C@@:21](=[C:22](C[CH+:11]C(=O)N(C)C)[O-:23])C(=O)OC.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2178

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]([CH2:11][C:10](=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][C:10](=O)N(C)C.CN(C)C(=O)CCC(=O)[C@@:21](=[C:22]([O-:23])OC)[CH2+:11].C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2181

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t12\t2; 14\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:11](=[O:10])[CH2:12][CH2:13]C(=O)N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][O:10][C:11](=[CH2:12])[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.CN(C)C(=O)[CH2+:13].C[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
2181

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)C[CH2:10][C:11](=O)N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][CH2:10]CC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.CN(C)[C+:11]=O.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2181

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_N-C > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CC[C:11](=O)[N:10](C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][N:10](C)C.CN(C)C(=O)C[C@:21](=[C:22]([O-:23])OC)C(=O)CC[C+:11]=O.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2181

---

[H:10037][C:10019]([H:10038])([H:10039])[N:10018]([C:10016](=[O:10017])[C:10015]([H:10035])([H:10036])[C:10014]([H:10033])([H:10034])[C:10012](=[O:10013])[C@@:10003]([H:10004])([C:10001](=[O:10002])[O:10021][C:10022]([H:10043])([H:10044])[H:10045])[C:10006]([H:10025])([H:10026])[C:10007](=[O:10008])[N:10009]([C:10010]([H:10027])([H:10028])[H:10029])[C:10011]([H:10030])([H:10031])[H:10032])[C:10020]([H:10040])([H:10041])[H:10042].[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.CN(C)C(=O)CCC(=O)[C@H](CC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@H](CC(=O)N(C)C)C(=O)OC.CN(C)C(=O)CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][C@:12](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:11](=[O:10])OC.[H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H+:13].[H:20][O:10][C:11](=[C@@:12](CC(=O)N(C)C)C(=O)CCC(=O)N(C)C)OC.CN(C)C(=O)CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.C[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
2182

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CN(C)C(=O)CC[C:21](=[O:20])[C@H:22]([CH2:23]C(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>CN(C)C(=O)[CH2-:23].CN(C)C(=O)CC[C:21](=[C@H:22]C(=O)OC)[O:20][O:10]C.[Na+] 10=20;20,21=21,22;22,23=23
2183

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O CN(C)C(=O)CCC(=O)[C@H](CC(=O)N(C)C)[C:20](=O)[O:21]C.C[O-:10].[Na+]>>CN(C)C(=O)CCC(=O)[C@H](CC(=O)N(C)C)[C:20](=O)[O:10]C.C[O-:21].[Na+] 10=20;20,21=21
2183

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_N-C C[N:20](C)[C:21](=O)CCC(=O)[C@H](CC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>CN(C)C(=O)C[C@@H](C(=O)CC[C-:21]=O)C(=O)OC.C[N:20](C)[O:10]C.[Na+] 10=20;20,21=21
2183

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('38\tsigma\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C[C:22](=[O:23])[C@:21]([H:20])(CC(=O)N(C)C)C(=O)OC)C(=O)N(C)C.C[O-].[Na+]>>[H:10][H:20].CN(C)C(=O)C[C@@:21](=[C:22](C[CH+:11]C(=O)N(C)C)[O-:23])C(=O)OC.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2183

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)([C:10](=O)[CH2:11]CC(=O)N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][C:10](=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.CN(C)C(=O)C[CH2+:11].C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2186

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tpi\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CC[C:11](=[O:10])N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][O:10][C+:11](CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C)N(C)C.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2186

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tsp2\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=[O:10])N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][O+:10]=C(CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C)N(C)C.C[O-].[Na+] 10=20;20,21=21,22;22,23=23
2186

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_N-C > σ^*_H-C > π^*_C=O [H:20][C@:21](CC(=O)N(C)C)(C(=O)CC[C:11](=O)[N:10](C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][N:10](C)C.CN(C)C(=O)C[C@:21](=[C:22]([O-:23])OC)C(=O)CC[C+:11]=O.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2186

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '30\tsigma\t6\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](CC(=O)N(C)C)[C@:22]([C@H](CC(=O)N(C)C)C(=O)OC)([O-:10])[O:23]CC>>[H:20][O:10][C@@:22](=[CH:21]CC(=O)N(C)C)[C@H](CC(=O)N(C)C)C(=O)OC.CC[O-:23] 10=20;20,21=21,22;22,23=23
2188

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tpi\t16\t2; 15\tsigma\t13\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO[C@@](CCC(=O)N(C)C)([C@H:23]([CH2:22][C:21](=[O:20])N(C)C)C(=O)OC)[O-:10]>>CCO[C@@](CCC(=O)N(C)C)([C@H-:23]C(=O)OC)[O:10][O:20][C:21](=[CH2:22])N(C)C 10=20;20,21=21,22;22,23=23
2188

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tpi\t17\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > π^*_C=O CCO[C@@](CCC(=O)N(C)C)([C@H](C[C:20](=[O:21])N(C)C)C(=O)OC)[O-:10]>>CCO[C@]1([C@H](C[C:20]([O:10]1)(N(C)C)[O-:21])C(=O)OC)CCC(=O)N(C)C 10=20;20,21=21
2188

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tsigma\t42\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]N(C)C(=O)C[C@H](C(=O)OC)[C@@](CCC(=O)N(C)C)([O-:10])OCC>>[H-:21].CCO[C@]1([C@H](CC(=O)N([CH2:20][O:10]1)C)C(=O)OC)CCC(=O)N(C)C 10=20;20,21=21
2188

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '21\tsigma\t13\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@](CCC(=O)N(C)C)([C@H:21](CC(=O)N(C)C)[C:20](=O)OC)[O-:10]>>CCO[C@@](CCC(=O)N(C)C)([C@H-:21]CC(=O)N(C)C)[O:10][C:20](=O)OC 10=20;20,21=21
2188

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('22\tpi\t21\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
π_O=C > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)[C:11](=[O:10])OC)[O-]>>CC[O-:21].CN(C)C(=O)CC[C@@:20]1([C@@H]([C+:11]([O:10]1)OC)CC(=O)N(C)C)[O-] 10,11=10,20;20,21=21
2188

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('24\tsigma\t23\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_C-O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)[O:11][CH3:10])[O-]>>CC[O-:21].[CH3:10][C@:20](CCC(=O)N(C)C)([C@H](CC(=O)N(C)C)C(=O)[O+:11])[O-] 10,11=10,20;20,21=21
2188

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t9\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > π^*_C=O CCO[C@](CC[C:20](=[O:21])N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CCO[C@]1(CC[C:20]([O:10]1)(N(C)C)[O-:21])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
2191

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t34\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]N(C)C(=O)CC[C@@]([C@@H](CC(=O)N(C)C)C(=O)OC)([O-:10])OCC>>[H-:21].CCO[C@]1(CCC(=O)N([CH2:20][O:10]1)C)[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
2191

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t1\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_C-C CCO[C@:21](CCC(=O)N(C)C)([C@@H:20](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CCO[C@-:21](CCC(=O)N(C)C)[O:10][C@H:20](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
2191

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '40\tsigma\t15\t2; 13\tsigma\t21\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([C@@H:22]([C:23](=O)OC)[C@](CCC(=O)N(C)C)([O-:10])OCC)C(=O)N(C)C>>[H:20][O:10][C@@](CCC(=O)N(C)C)([C@@H:22]=[CH:21]C(=O)N(C)C)OCC.CO[C-:23]=O 10=20;20,21=21,22;22,23=23
2191

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t18\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_C-N CCO[C@](CCC(=O)N(C)C)([C@@H](C[C:20](=O)[N:21](C)C)C(=O)OC)[O-:10]>>CCO[C@@]1([C@@H](C[C:20](=O)[O:10]1)C(=O)OC)CCC(=O)N(C)C.C[N-:21]C 10=20;20,21=21
2191

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tsigma\t48\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]OC(=O)[C@H](CC(=O)N(C)C)[C@](CCC(=O)N(C)C)([O-:10])OCC>>[H-:21].CCO[C@@]1([C@H](C(=O)O[CH2:20][O:10]1)CC(=O)N(C)C)CCC(=O)N(C)C 10=20;20,21=21
2191

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t28\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C)[O:21][C@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-]>>[H+:11].C[CH:10]([C@@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-])[O-:21] 10,11=10,20;20,21=21
2191

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('17\tpi\t16\t2; 15\tsigma\t40\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-O [H:13][CH:12]([C@@H](C(=O)OC)[C@:20](CCC(=O)N(C)C)([O-])[O:21]CC)[C:11](=[O:10])N(C)C>>[H+:13].CC[O-:21].CN(C)[C:11]1=[CH:12][C@H]([C@@:20]([O:10]1)(CCC(=O)N(C)C)[O-])C(=O)OC 10,11=10,20;12,13=11,12;20,21=21
2191

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('18\tsigma\t19\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_N-C > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@@H](CC(=O)[N:10]([CH3:11])C)C(=O)OC)[O-]>>[CH3+:11].CC[O-:21].C[N:10]1C(=O)C[C@H]([C@@:20]1(CCC(=O)N(C)C)[O-])C(=O)OC 10,11=10,20;20,21=21
2191

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('48\tsigma\t24\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]OC(=O)[C@H](CC(=O)N(C)C)[C@:20](CCC(=O)N(C)C)([O-])[O:21]CC>>[H:10][C@@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)O[CH2+:11])[O-].CC[O-:21] 10,11=10,20;20,21=21
2191

---

[H:10025][C:10004]([H:10026])([H:10027])[C:10005]([H:10028])([H:10029])[O:10003][C@:10001]([C:10006]([H:10030])([H:10031])[C:10007]([H:10032])([H:10033])[C:10008](=[O:10009])[N:10010]([C:10011]([H:10034])([H:10035])[H:10036])[C:10012]([H:10037])([H:10038])[H:10039])([C@:10013]([H:10014])([C:10021](=[O:10022])[O:10023][C:10024]([H:10048])([H:10049])[H:10050])[C:10015]([H:10040])([H:10041])[C:10016](=[O:10017])[N:10018]([C:10019]([H:10042])([H:10043])[H:10044])[C:10020]([H:10045])([H:10046])[H:10047])[O-:10002].[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-O CCO[C@](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-].CC[O:21][C@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CCO[C@](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-].CN(C)C(=O)CC[C@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_O-C CCO[C@:21](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:20].CCO[C@](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CCO[C@-:21](CCC(=O)N(C)C)[C@@H](CC(=O)N(C)C)C(=O)OC.CCO[C@](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O:10][O-:20] 10=20;20,21=21
2192

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tpi\t7\t2; 9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_N-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C[C:11](=[O:10])[N:12]([CH3:13])C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-].[Na+]>>[H:20][O:10][C:11](=[N:12]C)C[C@:21](=[C:22](CCC(=O)N(C)C)[O-:23])C(=O)OC.[CH3+:13].C[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
2194

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tpi\t18\t2; 17\tsigma\t38\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12](C[C:22](=[O:23])[C@@:21]([H:20])(CC(=O)N(C)C)C(=O)OC)[C:11](=[O:10])N(C)C.C[O-].[Na+]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23])N(C)C.C[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
2194

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tpi\t18\t2; 20\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_N > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CC[C:11](=[O:10])[N:12](C)C)C(=O)OC.C[O-].[Na+]>>[H:20][O:10][C:11](=[N+:12](C)C)CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].C[O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
2194

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('27\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]N(C)C(=O)C[C@:21]([H:20])([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-].[Na+]>>[H:20][H:10].CN(C)C(=O)CC[C:22](=[C@@:21](CC(=O)N(C)[CH2+:11])C(=O)OC)[O-:23].C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2194

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('40\tsigma\t21\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]N(C)C(=O)CC[C:22](=[O:23])[C@@:21]([H:20])(CC(=O)N(C)C)C(=O)OC.C[O-].[Na+]>>[H:10][H:20].CN(C)C(=O)C[C@:21](=[C:22](CCC(=O)N(C)[CH2+:11])[O-:23])C(=O)OC.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2194

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tpi\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C[C:11](=[O:10])N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][O:10][C+:11](C[C@@:21](=[C:22]([O-:23])OC)C(=O)CCC(=O)N(C)C)N(C)C.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2197

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tpi\t7\t2; 9\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
n_N > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C[C:11](=[O:10])[N:12](C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][O:10][C:11](=[N+:12](C)C)C[C@@:21](=[C:22]([O-:23])OC)C(=O)CCC(=O)N(C)C.C[O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
2197

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t12\t2; 14\tsigma\t33\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12](CC(=O)N(C)C)[C:11](=[O:10])[C@@:21]([H:20])(CC(=O)N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H+:13].[H:20][O:10][C:11](=[CH:12]CC(=O)N(C)C)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.C[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
2197

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_N-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CC[C:11](=O)[N:10](C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][N:10](C)C.CN(C)C(=O)C[C@@:21](=[C:22]([O-:23])OC)C(=O)CC[C+:11]=O.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2197

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('35\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](CC(=O)[C@@:21]([H:20])(CC(=O)N(C)C)[C:22](=[O:23])OC)C(=O)N(C)C.C[O-].[Na+]>>[H:10][H:20].CN(C)C(=O)C[C@@:21](=[C:22]([O-:23])OC)C(=O)C[CH+:11]C(=O)N(C)C.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2197

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t12\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CN(C)C(=O)CCC(=O)[C@@H:22]([CH2:23]C(=O)N(C)C)[C:21](=[O:20])OC.C[O-:10].[Na+]>>CN(C)C(=O)[CH2-:23].CN(C)C(=O)CCC(=O)[C@@H:22]=[C:21](OC)[O:20][O:10]C.[Na+] 10=20;20,21=21,22;22,23=23
2199

---

[H:40][C:21]([H:41])([H:42])[N:20]([C:18](=[O:19])[C:17]([H:38])([H:39])[C:16]([H:36])([H:37])[C:1](=[O:2])[C@:3]([H:4])([C:12](=[O:13])[O:14][C:15]([H:33])([H:34])[H:35])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:22]([H:43])([H:44])[H:45].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC[C:22](=[C@@:21](CC(=O)N(C)C)C(=O)OC)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CN(C)C(=O)CCC(=O)[C@@H]([CH2:20][C:21](=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>CN(C)[C-:21]=O.CN(C)C(=O)CCC(=O)[C@@H]([CH2:20][O:10]C)C(=O)OC.[Na+] 10=20;20,21=21
2199

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tpi\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
π_C=O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)([C:10](=[O:11])CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][C:10](CCC(=O)N(C)C)([C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C)[O+:11].C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2202

---

[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tpi\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CC[C:11](=[O:10])N(C)C)[C:22](=[O:23])OC.C[O-].[Na+]>>[H:20][O:10][C+:11](CCC(=O)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C)N(C)C.C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2202

---

[H:10037][C:10019]([H:10038])([H:10039])[N:10018]([C:10016](=[O:10017])[C:10015]([H:10035])([H:10036])[C:10014]([H:10033])([H:10034])[C:10012](=[O:10013])[C@:10003]([H:10004])([C:10001](=[O:10002])[O:10021][C:10022]([H:10043])([H:10044])[H:10045])[C:10006]([H:10025])([H:10026])[C:10007](=[O:10008])[N:10009]([C:10010]([H:10027])([H:10028])[H:10029])[C:10011]([H:10030])([H:10031])[H:10032])[C:10020]([H:10040])([H:10041])[H:10042].[H:37][C:19]([H:38])([H:39])[N:18]([C:16](=[O:17])[C:15]([H:35])([H:36])[C:14]([H:33])([H:34])[C:12](=[O:13])[C@:3]([H:4])([C:1](=[O:2])[O:21][C:22]([H:43])([H:44])[H:45])[C:6]([H:25])([H:26])[C:7](=[O:8])[N:9]([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:20]([H:40])([H:41])[H:42].[H:46][C:23]([H:47])([H:48])[O-:5].[Na+:24]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10013\tpi\t10012\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.CN(C)C(=O)CCC(=O)[C@@H](CC(=O)N(C)C)C(=O)OC.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CCC(=O)[C@@H](CC(=O)N(C)C)C(=O)OC.CN(C)C(=O)CCC(=O)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21](CC(=O)N(C)C)(C(=O)CCC(=O)N(C)C)[C:22](=[O:23])OC.CN(C)C(=O)CC[C:11](=[O:10])[C@@H:12]([CH2:13]C(=O)N(C)C)C(=O)OC.C[O-].[Na+]>>[H:20][O:10][C:11](=[C@@H:12]C(=O)OC)CCC(=O)N(C)C.CN(C)C(=O)[CH2+:13].CN(C)C(=O)CCC(=O)[C@:21](=[C:22]([O-:23])OC)CC(=O)N(C)C.C[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
2203

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t30\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CC(=O)N(C)C)[C@]([C@@H](CC(=O)N(C)C)C(=O)OC)([O-:10])OCC>>[H-:21].CCO[C@@]1([CH:20]([O:10]1)CC(=O)N(C)C)[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
2204

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_N-C > σ^*_C-O CC[O:21][C@@:20](CC[C:11](=O)[N:10](C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-]>>CC[O-:21].CN(C)C(=O)C[C@@H](C(=O)OC)[C@@:20](CC[C+:11]=O)([N:10](C)C)[O-] 10,11=10,20;20,21=21
2204

---

[H:25][C:4]([H:26])([H:27])[C:5]([H:28])([H:29])[O:3][C@@:1]([C:6]([H:30])([H:31])[C:7]([H:32])([H:33])[C:8](=[O:9])[N:10]([C:11]([H:34])([H:35])[H:36])[C:12]([H:37])([H:38])[H:39])([C@:13]([H:14])([C:21](=[O:22])[O:23][C:24]([H:48])([H:49])[H:50])[C:15]([H:40])([H:41])[C:16](=[O:17])[N:18]([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('23\tsigma\t24\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)OC)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])[C@@H](CC(=O)N(C)C)C(=O)OC 10=20;20,21=21
σ_O-C > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([C@@H](CC(=O)N(C)C)C(=O)[O:10][CH3:11])[O-]>>[CH3+:11].CC[O-:21].CN(C)C(=O)CC[C@@:20]1([C@H](C(=O)[O:10]1)CC(=O)N(C)C)[O-] 10,11=10,20;20,21=21
2204

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([O-:2])[O:13][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tsigma\t6\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([O-:10])OC>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](CC(=O)N(C)C)[C@:22]([O-:10])(OC)[O:23]CC>>[H:20][O:10][C@:22](=[CH:21]CC(=O)N(C)C)OC.CC[O-:23] 10=20;20,21=21,22;22,23=23
2207

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([O-:2])[O:13][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t24\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([O-:10])OC>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]N(C)C(=O)CC[C@]([O-:10])(OC)OCC>>[H-:21].CCO[C@]1(CCC(=O)N([CH2:20][O:10]1)C)OC 10=20;20,21=21
2207

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([O-:2])[O:13][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tsigma\t6\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([O-:10])OC>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CC(=O)N(C)C)[C@]([O-:10])(OC)OCC>>[H:20][O:10][C@@]([CH-:21]CC(=O)N(C)C)(OC)OCC 10=20;20,21=21
2207

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([O-:2])[O:13][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2; 7\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([O-:10])OC>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])OC 10=20;20,21=21
σ_C-C > π_O=C > σ^*_C-O CC[O:21][C@@:20]([CH2:13][CH2:12][C:11](=[O:10])N(C)C)([O-])OC>>CC[O-:21].CN(C)[C:11](=[CH2:12])[O:10][C@:20]([CH2+:13])([O-])OC 10,11=10,20;12,13=11,12;20,21=21
2207

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([O-:2])[O:13][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([O-:10])OC>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])OC 10=20;20,21=21
σ_N-C > σ^*_C-O CC[O:21][C@@:20](CCC(=O)[N:10]([CH3:11])C)([O-])OC>>[CH3+:11].CC[O-:21].C[N:10]1C(=O)CC[C@@:20]1([O-])OC 10,11=10,20;20,21=21
2207

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:6][C@@:1]([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29])([O-:2])[O:3][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](CCC(=O)N(C)C)([O-:10])[O:21]C>>CCO[C@@:20](=[O:10])CCC(=O)N(C)C.C[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10]CO[C@@:20](CCC(=O)N(C)C)([O-])[O:21]C>>[H+:11].CN(C)C(=O)CC[C@:20]1([CH2:10]CO1)[O-].C[O-:21] 10,11=10,20;20,21=21
2210

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:6][C@@:1]([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29])([O-:2])[O:3][C:14]([H:30])([H:31])[H:32]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](CCC(=O)N(C)C)([O-:10])[O:21]C>>CCO[C@@:20](=[O:10])CCC(=O)N(C)C.C[O-:21] 10=20;20,21=21
σ_C-N > σ^*_C-O CCO[C@@:20](CCC(=O)[N:11]([CH3:10])C)([O-])[O:21]C>>CCO[C@:20]([CH3:10])(CCC(=O)[N+:11]C)[O-].C[O-:21] 10,11=10,20;20,21=21
2210

---

[H:14][C:9]([H:15])([H:16])[N:8]([C:1](=[O:2])[C:3]([H:4])([H:13])[C:6]#[N:7])[C:10]([H:17])([H:18])[H:19].[H:20][C:11]([H:21])([H:22])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)[C:22](=[CH:21]C#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH2:10]N(C)[C:22](=[O:23])[CH:21]([H:20])C#N.C[O-].[Na+]>>[H+:11].[H:20][CH2:10]N(C)[C:22](=[CH:21]C#N)[O-:23].C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2212

---

[H:14][C:9]([H:15])([H:16])[N:8]([C:1](=[O:2])[C:3]([H:4])([H:13])[C:6]#[N:7])[C:10]([H:17])([H:18])[H:19].[H:20][C:11]([H:21])([H:22])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)[C:22](=[CH:21]C#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[CH3:10][O-:11].[Na+]>>[H:20][CH3:10].CN(C)[C:22](=[CH:21]C#N)[O-:23].[O:11].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2212

---

[H:10014][C:10009]([H:10015])([H:10016])[N:10008]([C:10001](=[O:10002])[C:10003]([H:10004])([H:10013])[C:10006]#[N:10007])[C:10010]([H:10017])([H:10018])[H:10019].[H:14][C:9]([H:15])([H:16])[N:8]([C:1](=[O:2])[C:3]([H:4])([H:13])[C:6]#[N:7])[C:10]([H:17])([H:18])[H:19].[H:20][C:11]([H:21])([H:22])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.CN(C)C(=O)CC#N.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC#N.CN(C)[C:22](=[CH:21]C#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.CN(C)[C:11](=O)[CH2:10]C#N.C[O-].[Na+]>>[H:20][CH2:10]C#N.CN(C)[C+:11]=O.CN(C)[C:22](=[CH:21]C#N)[O-:23].C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2214

---

[H:10014][C:10009]([H:10015])([H:10016])[N:10008]([C:10001](=[O:10002])[C:10003]([H:10004])([H:10013])[C:10006]#[N:10007])[C:10010]([H:10017])([H:10018])[H:10019].[H:14][C:9]([H:15])([H:16])[N:8]([C:1](=[O:2])[C:3]([H:4])([H:13])[C:6]#[N:7])[C:10]([H:17])([H:18])[H:19].[H:20][C:11]([H:21])([H:22])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.CN(C)C(=O)CC#N.C[O-:10].[Na+]>>[H:20][O:10]C.CN(C)C(=O)CC#N.CN(C)[C:22](=[CH:21]C#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.CN(C)C(=O)[CH2:10][C:11]#N.C[O-].[Na+]>>[H:20][CH2:10]C(=O)N(C)C.CN(C)[C:22](=[CH:21]C#N)[O-:23].C[O-].[C+:11]#N.[Na+] 10,11=10,20;20,21=21,22;22,23=23
2214

---

[H:14][C:3]([H:15])([H:16])[C:4](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C:1](=[O:2])[Cl:12].[H:21][C:13]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tpi\t4\t2')
n_N > π^*_C=O CC(=O)OC(=O)CC[C:20](=[O:21])Cl.C[NH2:10]>>CC(=O)OC(=O)CC[C:20]([NH2+:10]C)([O-:21])Cl 10=20;20,21=21
n_N > π^*_O=C C[C:21](=[O:20])OC(=O)CCC(=O)Cl.C[NH2:10]>>C[C-:21](OC(=O)CCC(=O)Cl)[O:20][NH2+:10]C 10=20;20,21=21
2215

---

[H:14][C:3]([H:15])([H:16])[C:4](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C:1](=[O:2])[Cl:12].[H:21][C:13]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 11\tsigma\t19\t2')
n_N > π^*_C=O CC(=O)OC(=O)CC[C:20](=[O:21])Cl.C[NH2:10]>>CC(=O)OC(=O)CC[C:20]([NH2+:10]C)([O-:21])Cl 10=20;20,21=21
n_N > π^*_O=C > σ^*_C-H [H:23][CH:22](CC(=O)OC(=O)C)[C:21](=[O:20])Cl.C[NH2:10]>>[H-:23].CC(=O)OC(=O)C[CH:22]=[C:21]([O:20][NH2+:10]C)Cl 10=20;20,21=21,22;22,23=23
2215

---

[H:14][C:3]([H:15])([H:16])[C:4](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C:1](=[O:2])[Cl:12].[H:21][C:13]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2')
n_N > π^*_C=O CC(=O)OC(=O)CC[C:20](=[O:21])Cl.C[NH2:10]>>CC(=O)OC(=O)CC[C:20]([NH2+:10]C)([O-:21])Cl 10=20;20,21=21
n_N > π^*_O=C CC(=O)OC(=O)CC[C:21](=[O:20])Cl.C[NH2:10]>>CC(=O)OC(=O)CC[C-:21]([O:20][NH2+:10]C)Cl 10=20;20,21=21
2215

---

[H:14][C:3]([H:15])([H:16])[C:4](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C:1](=[O:2])[Cl:12].[H:21][C:13]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t11\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC(=O)OC(=O)CC[C:20](=[O:21])Cl.C[NH2:10]>>CC(=O)OC(=O)CC[C:20]([NH2+:10]C)([O-:21])Cl 10=20;20,21=21
σ_C-C > π^*_C=O CC(=O)OC(=O)[CH2:10][CH2:11][C:20](=[O:21])Cl.CN>>CC(=O)OC(=O)[CH2:10][C:20]([CH2+:11])([O-:21])Cl.CN 10,11=10,20;20,21=21
2215

---

[H:14][C:3]([H:15])([H:16])[C:4](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C:1](=[O:2])[Cl:12].[H:21][C:13]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('21\tsigma\t13\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC(=O)OC(=O)CC[C:20](=[O:21])Cl.C[NH2:10]>>CC(=O)OC(=O)CC[C:20]([NH2+:10]C)([O-:21])Cl 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11]N.CC(=O)OC(=O)CC[C:20](=[O:21])Cl>>[H:10][C:20](CCC(=O)OC(=O)C)([O-:21])Cl.[CH2+:11]N 10,11=10,20;20,21=21
2215

---

[H:10014][C:10003]([H:10015])([H:10016])[C:10004](=[O:10006])[O:10007][C:10008](=[O:10009])[C:10010]([H:10017])([H:10018])[C:10011]([H:10019])([H:10020])[C:10001](=[O:10002])[Cl:10012].[H:14][C:3]([H:15])([H:16])[C:4](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C:1](=[O:2])[Cl:12].[H:21][C:13]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC(=O)OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CC[C:20](=[O:21])Cl.C[NH2:10]>>CC(=O)OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CC[C:20]([NH2+:10]C)([O-:21])Cl 10=20;20,21=21
n_O > π^*_C=O CC(=O)OC(=O)CCC(=[O:10])Cl.CC(=O)OC(=O)CC[C:20](=[O:21])Cl.CN>>CC(=O)OC(=O)CCC(=[O+:10][C:20](CCC(=O)OC(=O)C)([O-:21])Cl)Cl.CN 10=20;20,21=21
2217

---

[H:24][C:13]([H:25])([H:26])[C:11](=[O:12])[O:10][C:8](=[O:9])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C@@:5]([N+:1]([H:2])([H:16])[C:4]([H:17])([H:18])[H:19])([O-:14])[Cl:15].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](CCC(=O)OC(=O)C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC(=O)OC(=O)CC[C@@]([NH:21]C)([O-])Cl 10=20;20,21=21
n_O > σ^*_O-C C[C:21](=O)[O:20]C(=O)CC[C@@]([NH2+]C)([O-])Cl.[OH2:10]>>C[C-:21]=O.C[NH2+][C@](CCC(=O)[O:20][OH2+:10])([O-])Cl 10=20;20,21=21
2218

---

[H:24][C:13]([H:25])([H:26])[C:11](=[O:12])[O:10][C:8](=[O:9])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C@@:5]([N+:1]([H:2])([H:16])[C:4]([H:17])([H:18])[H:19])([O-:14])[Cl:15].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tpi\t11\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](CCC(=O)OC(=O)C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC(=O)OC(=O)CC[C@@]([NH:21]C)([O-])Cl 10=20;20,21=21
n_O > π^*_O=C C[C:21](=[O:20])OC(=O)CC[C@@]([NH2+]C)([O-])Cl.[OH2:10]>>C[C-:21](OC(=O)CC[C@@]([NH2+]C)([O-])Cl)[O:20][OH2+:10] 10=20;20,21=21
2218

---

[H:24][C:13]([H:25])([H:26])[C:11](=[O:12])[O:10][C:8](=[O:9])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C@@:5]([N+:1]([H:2])([H:16])[C:4]([H:17])([H:18])[H:19])([O-:14])[Cl:15].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '15\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](CCC(=O)OC(=O)C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC(=O)OC(=O)CC[C@@]([NH:21]C)([O-])Cl 10=20;20,21=21
n_O > σ^*_Cl-C CC(=O)OC(=O)CC[C@@:21]([NH2+]C)([O-])[Cl:20].[OH2:10]>>CC(=O)OC(=O)CC[C@@-:21]([NH2+]C)[O-].[OH2+:10][Cl:20] 10=20;20,21=21
2218

---

[H:24][C:13]([H:25])([H:26])[C:11](=[O:12])[O:10][C:8](=[O:9])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C@@:5]([N+:1]([H:2])([H:16])[C:4]([H:17])([H:18])[H:19])([O-:14])[Cl:15].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t10\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](CCC(=O)OC(=O)C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC(=O)OC(=O)CC[C@@]([NH:21]C)([O-])Cl 10=20;20,21=21
σ_C-O > σ^*_H-N [H:20][NH+:21](C)[C@](CC[C:10](=O)[O:11]C(=O)C)([O-])Cl.O>>[H:20][C:10](=O)CC[C@@]([NH:21]C)([O-])Cl.CC(=O)[O+:11].O 10,11=10,20;20,21=21
2218

---

[H:24][C:13]([H:25])([H:26])[C:11](=[O:12])[O:10][C:8](=[O:9])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C@@:5]([N+:1]([H:2])([H:16])[C:4]([H:17])([H:18])[H:19])([O-:14])[Cl:15].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tpi\t8\t2; 10\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](CCC(=O)OC(=O)C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC(=O)OC(=O)CC[C@@]([NH:21]C)([O-])Cl 10=20;20,21=21
n_O > π_O=C > σ^*_H-N [H:20][NH+:21](C)[C@](CC[C:11](=[O:10])[O:12]C(=O)C)([O-])Cl.O>>[H:20][O:10][C:11](=[O+:12]C(=O)C)CC[C@@]([NH:21]C)([O-])Cl.O 10,11=10,20;12=11;20,21=21
2218

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@@:1]([N:12]([H:21])[C:13]([H:22])([H:23])[H:24])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tpi\t5\t2; 4\tsigma\t14\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@@:20](NC)([O-:10])[Cl:21]>>CC(=O)OC(=O)CC[C@@:20](=[O:10])NC.[Cl-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])OC(=O)CC[C@@](NC)([O-:10])Cl>>[H-:23].CN[C@@]1(CCC(=O)O[C:21](=[CH2:22])[O:20][O:10]1)Cl 10=20;20,21=21,22;22,23=23
2221

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@@:1]([N:12]([H:21])[C:13]([H:22])([H:23])[H:24])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tpi\t6\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@@:20](NC)([O-:10])[Cl:21]>>CC(=O)OC(=O)CC[C@@:20](=[O:10])NC.[Cl-:21] 10=20;20,21=21
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)CC[C@@](NC)([O-:10])Cl>>C[C:20]1(OC(=O)CC[C@]([O:10]1)(NC)Cl)[O-:21] 10=20;20,21=21
2221

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@@:1]([N:12]([H:21])[C:13]([H:22])([H:23])[H:24])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tpi\t5\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@@:20](NC)([O-:10])[Cl:21]>>CC(=O)OC(=O)CC[C@@:20](=[O:10])NC.[Cl-:21] 10=20;20,21=21
n_O > π^*_O=C C[C:21](=[O:20])OC(=O)CC[C@@](NC)([O-:10])Cl>>C[C-:21]1OC(=O)CC[C@]([O:10][O:20]1)(NC)Cl 10=20;20,21=21
2221

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@@:1]([N:12]([H:21])[C:13]([H:22])([H:23])[H:24])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@@:20](NC)([O-:10])[Cl:21]>>CC(=O)OC(=O)CC[C@@:20](=[O:10])NC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_O-C CC(=O)[O:20][C:21](=O)CC[C@@](NC)([O-:10])Cl>>CC(=O)[O:20][O:10][C@@](CC[C-:21]=O)(NC)Cl 10=20;20,21=21
2221

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@@:1]([N:12]([H:21])[C:13]([H:22])([H:23])[H:24])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tsigma\t11\t2; 1\tsigma\t12\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@@:20](NC)([O-:10])[Cl:21]>>CC(=O)OC(=O)CC[C@@:20](=[O:10])NC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][CH:21](CC(=O)OC(=O)C)[C@@:22]([NH:23]C)([O-:10])Cl>>[H:20][O:10][C@:22](=[CH:21]CC(=O)OC(=O)C)Cl.C[NH-:23] 10=20;20,21=21,22;22,23=23
2221

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@@:1]([N:12]([H:21])[C:13]([H:22])([H:23])[H:24])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tpi\t5\t2; 4\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@@:20](NC)([O-:10])[Cl:21]>>CC(=O)OC(=O)CC[C@@:20](=[O:10])NC.[Cl-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-Cl [H:13][CH2:12][C:11](=[O:10])OC(=O)CC[C@@:20](NC)([O-])[Cl:21]>>[H+:13].CN[C@@:20]1(CCC(=O)O[C:11](=[CH2:12])[O:10]1)[O-].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
2221

---

[H:24][C:13]([H:25])([H:26])[C:11](=[O:12])[O:10][C:8](=[O:9])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C@:5]([N+:1]([H:2])([H:16])[C:4]([H:17])([H:18])[H:19])([O-:14])[Cl:15].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tpi\t8\t2; 7\tsigma\t6\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](CCC(=O)OC(=O)C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC(=O)OC(=O)CC[C@]([NH:21]C)([O-])Cl 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CC(=O)O[C:21](=[O:20])[CH2:22][CH2:23][C@]([NH2+]C)([O-])Cl.[OH2:10]>>CC(=O)O[C:21](=[CH2:22])[O:20][OH2+:10].C[NH2+][C@@]([CH2-:23])([O-])Cl 10=20;20,21=21,22;22,23=23
2224

---

[H:24][C:13]([H:25])([H:26])[C:11](=[O:12])[O:10][C:8](=[O:9])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C@:5]([N+:1]([H:2])([H:16])[C:4]([H:17])([H:18])[H:19])([O-:14])[Cl:15].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](CCC(=O)OC(=O)C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC(=O)OC(=O)CC[C@]([NH:21]C)([O-])Cl 10=20;20,21=21
n_O > σ^*_C-C CC(=O)O[C:21](=O)[CH2:20]C[C@]([NH2+]C)([O-])Cl.[OH2:10]>>CC(=O)O[C-:21]=O.C[NH2+][C@@](C[CH2:20][OH2+:10])([O-])Cl 10=20;20,21=21
2224

---

[H:24][C:13]([H:25])([H:26])[C:11](=[O:12])[O:10][C:8](=[O:9])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C@:5]([N+:1]([H:2])([H:16])[C:4]([H:17])([H:18])[H:19])([O-:14])[Cl:15].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t13\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](CCC(=O)OC(=O)C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC(=O)OC(=O)CC[C@]([NH:21]C)([O-])Cl 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C:20](=O)OC(=O)CC[C@]([NH2+]C)([O-])Cl.[OH2:10]>>[CH3-:21].C[NH2+][C@@](CCC(=O)O[C:20](=O)[OH2+:10])([O-])Cl 10=20;20,21=21
2224

---

[H:24][C:13]([H:25])([H:26])[C:11](=[O:12])[O:10][C:8](=[O:9])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C@:5]([N+:1]([H:2])([H:16])[C:4]([H:17])([H:18])[H:19])([O-:14])[Cl:15].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tpi\t8\t2; 7\tsigma\t22\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](CCC(=O)OC(=O)C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC(=O)OC(=O)CC[C@]([NH:21]C)([O-])Cl 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-N [H:13][CH:12](C[C@]([NH+:21]([H:20])C)([O-])Cl)[C:11](=[O:10])OC(=O)C.O>>[H+:13].[H:20][O:10][C:11](=[CH:12]C[C@]([NH:21]C)([O-])Cl)OC(=O)C.O 10,11=10,20;12,13=11,12;20,21=21
2224

---

[H:24][C:13]([H:25])([H:26])[C:11](=[O:12])[O:10][C:8](=[O:9])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C@:5]([N+:1]([H:2])([H:16])[C:4]([H:17])([H:18])[H:19])([O-:14])[Cl:15].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t13\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](CCC(=O)OC(=O)C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC(=O)OC(=O)CC[C@]([NH:21]C)([O-])Cl 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21](C)[C@@](CCC(=O)O[C:10](=O)[CH3:11])([O-])Cl.O>>[H:20][C:10](=O)OC(=O)CC[C@]([NH:21]C)([O-])Cl.[CH3+:11].O 10,11=10,20;20,21=21
2224

---

[H:24][C:13]([H:25])([H:26])[C:11](=[O:12])[O:10][C:8](=[O:9])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C@:5]([N+:1]([H:2])([H:16])[C:4]([H:17])([H:18])[H:19])([O-:14])[Cl:15].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('27\tsigma\t3\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](CCC(=O)OC(=O)C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC(=O)OC(=O)CC[C@]([NH:21]C)([O-])Cl 10=20;20,21=21
σ_H-O > σ^*_H-N [H:20][NH+:21](C)[C@@](CCC(=O)OC(=O)C)([O-])Cl.[H:10][OH:11]>>[H:20][H:10].CC(=O)OC(=O)CC[C@]([NH:21]C)([O-])Cl.[OH+:11] 10,11=10,20;20,21=21
2224

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@:1]([N:12]([H:21])[C:13]([H:22])([H:23])[H:24])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t10\t2; 8\tsigma\t7\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@:20](NC)([O-:10])[Cl:21]>>CC(=O)OC(=O)CC[C@:20](=[O:10])NC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C[C@](NC)([O-:10])Cl)[C:22](=O)[O:23]C(=O)C>>[H:20][O:10][C@](C[CH:21]=[C:22]=O)(NC)Cl.CC(=O)[O-:23] 10=20;20,21=21,22;22,23=23
2227

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@:1]([N:12]([H:21])[C:13]([H:22])([H:23])[H:24])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t10\t2; 11\tsigma\t1\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@:20](NC)([O-:10])[Cl:21]>>CC(=O)OC(=O)CC[C@:20](=[O:10])NC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C@:23](NC)([O-:10])Cl)C(=O)OC(=O)C>>[H:20][O:10][C@@-:23](NC)Cl.CC(=O)OC(=O)[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
2227

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@:1]([N:12]([H:21])[C:13]([H:22])([H:23])[H:24])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@:20](NC)([O-:10])[Cl:21]>>CC(=O)OC(=O)CC[C@:20](=[O:10])NC.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH2:10]C(=O)OC(=O)CC[C@:20](NC)([O-])[Cl:21]>>[H+:11].CN[C@:20]1(CCC(=O)OC(=O)[CH2:10]1)[O-].[Cl-:21] 10,11=10,20;20,21=21
2227

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[C@:1]([N:12]([H:21])[C:13]([H:22])([H:23])[H:24])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C@:20](NC)([O-:10])[Cl:21]>>CC(=O)OC(=O)CC[C@:20](=[O:10])NC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-Cl CC(=O)OC(=[O:10])CC[C@:20](NC)([O-])[Cl:21]>>CC(=O)OC1=[O+:10][C@:20](CC1)(NC)[O-].[Cl-:21] 10=20;20,21=21
2227

---

[H:20][C:10](=[O:11])[C:9]([H:18])([H:19])[C:8]([H:16])([H:17])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:13])([H:14])[H:15].[H:21][C:12]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t6\t2')
n_N > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.C[NH2:10]>>C[C:20]([NH2+:10]C)([O-:21])OC(=O)CCC=O 10=20;20,21=21
n_N > σ^*_O-C CC(=O)[O:20][C:21](=O)CCC=O.C[NH2:10]>>CC(=O)[O:20][NH2+:10]C.C(C[C-:21]=O)C=O 10=20;20,21=21
2230

---

[H:20][C:10](=[O:11])[C:9]([H:18])([H:19])[C:8]([H:16])([H:17])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:13])([H:14])[H:15].[H:21][C:12]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t8\t2')
n_N > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.C[NH2:10]>>C[C:20]([NH2+:10]C)([O-:21])OC(=O)CCC=O 10=20;20,21=21
n_N > σ^*_C-C CC(=O)O[C:20](=O)[CH2:21]CC=O.C[NH2:10]>>CC(=O)O[C:20](=O)[NH2+:10]C.[CH2-:21]CC=O 10=20;20,21=21
2230

---

[H:20][C:10](=[O:11])[C:9]([H:18])([H:19])[C:8]([H:16])([H:17])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:13])([H:14])[H:15].[H:21][C:12]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t9\t2; 8\tsigma\t6\t2')
n_N > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.C[NH2:10]>>C[C:20]([NH2+:10]C)([O-:21])OC(=O)CCC=O 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C:23](=O)OC(=O)C)C=O.C[NH2:10]>>[H:20][NH2+:10]C.CC(=O)O[C-:23]=O.[CH2:22]=[CH:21]C=O 10=20;20,21=21,22;22,23=23
2230

---

[H:20][C:10](=[O:11])[C:9]([H:18])([H:19])[C:8]([H:16])([H:17])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:13])([H:14])[H:15].[H:21][C:12]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_N > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.C[NH2:10]>>C[C:20]([NH2+:10]C)([O-:21])OC(=O)CCC=O 10=20;20,21=21
n_N > σ^*_C-C CC(=O)OC(=O)C[CH2:20][CH:21]=O.C[NH2:10]>>CC(=O)OC(=O)C[CH2:20][NH2+:10]C.[CH-:21]=O 10=20;20,21=21
2230

---

[H:20][C:10](=[O:11])[C:9]([H:18])([H:19])[C:8]([H:16])([H:17])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:13])([H:14])[H:15].[H:21][C:12]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t9\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.C[NH2:10]>>C[C:20]([NH2+:10]C)([O-:21])OC(=O)CCC=O 10=20;20,21=21
σ_C-C > π^*_C=O C[C:20](=[O:21])OC(=O)C[CH2:11][CH:10]=O.CN>>C[C:20]([CH:10]=O)([O-:21])OC(=O)C[CH2+:11].CN 10,11=10,20;20,21=21
2230

---

[H:20][C:10](=[O:11])[C:9]([H:18])([H:19])[C:8]([H:16])([H:17])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:13])([H:14])[H:15].[H:21][C:12]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t20\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.C[NH2:10]>>C[C:20]([NH2+:10]C)([O-:21])OC(=O)CCC=O 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][C:10](=O)CCC(=O)O[C:20](=[O:21])C.CN>>[H+:11].C[C:20]1([C:10](=O)CCC(=O)O1)[O-:21].CN 10,11=10,20;20,21=21
2230

---

[H:20][C:10](=[O:11])[C:9]([H:18])([H:19])[C:8]([H:16])([H:17])[C:1](=[O:2])[O:7][C:4](=[O:6])[C:3]([H:13])([H:14])[H:15].[H:21][C:12]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t20\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC(=O)O[C:20](=[O:21])CCC=O.C[NH2:10]>>CC(=O)O[C:20](CCC=O)([NH2+:10]C)[O-:21] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][C:10](=O)CC[C:20](=[O:21])OC(=O)C.CN>>[H+:11].CC(=O)O[C:20]1(CC[C:10]1=O)[O-:21].CN 10,11=10,20;20,21=21
2233

---

[H:10020][C:10010](=[O:10011])[C:10009]([H:10018])([H:10019])[C:10008]([H:10016])([H:10017])[C:10001](=[O:10002])[O:10007][C:10004](=[O:10006])[C:10003]([H:10013])([H:10014])[H:10015].[H:20][C:10](=[O:11])[C:9]([H:18])([H:19])[C:8]([H:16])([H:17])[C:1](=[O:2])[O:7][C:4](=[O:6])[C:3]([H:13])([H:14])[H:15].[H:21][C:12]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10008\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC(=O)OC(=O)CCC=O.CC(=O)O[C:20](=[O:21])CCC=O.C[NH2:10]>>CC(=O)OC(=O)CCC=O.CC(=O)O[C:20](CCC=O)([NH2+:10]C)[O-:21] 10=20;20,21=21
σ_C-C > π^*_C=O CC(=O)O[C:10](=O)[CH2:11]CC=O.CC(=O)O[C:20](=[O:21])CCC=O.CN>>CC(=O)O[C:10](=O)[C:20](CCC=O)([O-:21])OC(=O)C.CN.[CH2+:11]CC=O 10,11=10,20;20,21=21
2234

---

[H:20][C:10](=[O:11])[C:9]([H:18])([H:19])[C:8]([H:16])([H:17])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:13])([H:14])[H:15].[H:21][C:12]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t1\t2')
n_N > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.C[NH2:10]>>C[C:20]([NH2+:10]C)([O-:21])OC(=O)CCC=O 10=20;20,21=21
n_N > σ^*_O-C C[C:21](=O)[O:20]C(=O)CCC=O.C[NH2:10]>>C[C-:21]=O.C[NH2+:10][O:20]C(=O)CCC=O 10=20;20,21=21
2235

---

[H:20][C:10](=[O:11])[C:9]([H:18])([H:19])[C:8]([H:16])([H:17])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:13])([H:14])[H:15].[H:21][C:12]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t6\t2')
n_N > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.C[NH2:10]>>C[C:20]([NH2+:10]C)([O-:21])OC(=O)CCC=O 10=20;20,21=21
n_N > σ^*_O-C CC(=O)[O:20][C:21](=O)CCC=O.C[NH2:10]>>CC(=O)[O:20][NH2+:10]C.C(C[C-:21]=O)C=O 10=20;20,21=21
2235

---

[H:20][C:10](=[O:11])[C:9]([H:18])([H:19])[C:8]([H:16])([H:17])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:13])([H:14])[H:15].[H:21][C:12]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t8\t2; 6\tpi\t7\t2')
n_N > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.C[NH2:10]>>C[C:20]([NH2+:10]C)([O-:21])OC(=O)CCC=O 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](CC=O)[C:22](=[O:23])OC(=O)C.C[NH2:10]>>[H:20][NH2+:10]C.CC(=O)O[C:22](=[CH:21]CC=O)[O-:23] 10=20;20,21=21,22;22,23=23
2235

---

[H:20][C:10](=[O:11])[C:9]([H:18])([H:19])[C:8]([H:16])([H:17])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:13])([H:14])[H:15].[H:21][C:12]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t6\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.C[NH2:10]>>C[C:20]([NH2+:10]C)([O-:21])OC(=O)CCC=O 10=20;20,21=21
σ_O-C > π^*_C=O C[C:20](=[O:21])[O:10][C:11](=O)CCC=O.CN>>C[C:20](=[O:10])[O-:21].CN.C(C[C+:11]=O)C=O 10,11=10,20;20,21=21
2235

---

[H:20][C:10](=[O:11])[C:9]([H:18])([H:19])[C:8]([H:16])([H:17])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:13])([H:14])[H:15].[H:21][C:12]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tpi\t11\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.C[NH2:10]>>C[C:20]([NH2+:10]C)([O-:21])OC(=O)CCC=O 10=20;20,21=21
π_C=O > π^*_C=O C[C:20](=[O:21])OC(=O)CC[CH:10]=[O:11].CN>>C[C:20]1([CH:10](CCC(=O)O1)[O+:11])[O-:21].CN 10,11=10,20;20,21=21
2235

---

[H:20][C:10](=[O:11])[C:9]([H:18])([H:19])[C:8]([H:16])([H:17])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:13])([H:14])[H:15].[H:21][C:12]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('13\tsigma\t3\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.C[NH2:10]>>C[C:20]([NH2+:10]C)([O-:21])OC(=O)CCC=O 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][C:20](=[O:21])OC(=O)CCC=O.CN>>[H:10][C:20]([CH2+:11])([O-:21])OC(=O)CCC=O.CN 10,11=10,20;20,21=21
2235

---

[H:20][C:10](=[O:11])[C:9]([H:18])([H:19])[C:8]([H:16])([H:17])[C:1](=[O:2])[O:7][C:4](=[O:6])[C:3]([H:13])([H:14])[H:15].[H:21][C:12]([H:22])([H:23])[N:5]([H:24])[H:25]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t9\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC(=O)O[C:20](=[O:21])CCC=O.C[NH2:10]>>CC(=O)O[C:20](CCC=O)([NH2+:10]C)[O-:21] 10=20;20,21=21
σ_C-C > π^*_C=O CC(=O)O[C:20](=[O:21])[CH2:10][CH2:11]C=O.CN>>CC(=O)O[C:20](=[CH2:10])[O-:21].CN.[CH2+:11]C=O 10,11=10,20;20,21=21
2238

---

[H:26][C:13](=[O:14])[C:12]([H:24])([H:25])[C:11]([H:22])([H:23])[C:9](=[O:10])[O:8][C@:5]([C:6]([H:19])([H:20])[H:21])([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])[O-:7].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](C)([O-])OC(=O)CCC=O.[OH2:10]>>[H:20][OH2+:10].C[C@@]([NH:21]C)([O-])OC(=O)CCC=O 10=20;20,21=21
n_O > σ^*_O-C C[C@@:21]([NH2+]C)([O-:20])OC(=O)CCC=O.[OH2:10]>>C[C@-:21]([NH2+]C)OC(=O)CCC=O.[OH2+:10][O-:20] 10=20;20,21=21
2240

---

[H:26][C:13](=[O:14])[C:12]([H:24])([H:25])[C:11]([H:22])([H:23])[C:9](=[O:10])[O:8][C@:5]([C:6]([H:19])([H:20])[H:21])([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])[O-:7].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](C)([O-])OC(=O)CCC=O.[OH2:10]>>[H:20][OH2+:10].C[C@@]([NH:21]C)([O-])OC(=O)CCC=O 10=20;20,21=21
n_O > σ^*_C-O C[C@@]([NH2+]C)([O-])[O:21][C:20](=O)CCC=O.[OH2:10]>>C[C@]([NH2+]C)([O-:21])[O-].C(C[C:20](=O)[OH2+:10])C=O 10=20;20,21=21
2240

---

[H:26][C:13](=[O:14])[C:12]([H:24])([H:25])[C:11]([H:22])([H:23])[C:9](=[O:10])[O:8][C@:5]([C:6]([H:19])([H:20])[H:21])([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])[O-:7].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t24\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](C)([O-])OC(=O)CCC=O.[OH2:10]>>[H:20][OH2+:10].C[C@@]([NH:21]C)([O-])OC(=O)CCC=O 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CC(=O)O[C@](C)([NH2+]C)[O-])C=O.[OH2:10]>>[H-:21].C[C@@]([NH2+]C)([O-])OC(=O)C[CH:20](C=O)[OH2+:10] 10=20;20,21=21
2240

---

[H:26][C:13](=[O:14])[C:12]([H:24])([H:25])[C:11]([H:22])([H:23])[C:9](=[O:10])[O:8][C@:5]([C:6]([H:19])([H:20])[H:21])([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])[O-:7].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t12\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](C)([O-])OC(=O)CCC=O.[OH2:10]>>[H:20][OH2+:10].C[C@@]([NH:21]C)([O-])OC(=O)CCC=O 10=20;20,21=21
n_O > σ^*_C-C C[C@@]([NH2+]C)([O-])OC(=O)C[CH2:21][CH:20]=O.[OH2:10]>>C[C@@]([NH2+]C)([O-])OC(=O)C[CH2-:21].[CH:20](=O)[OH2+:10] 10=20;20,21=21
2240

---

[H:26][C:13](=[O:14])[C:12]([H:24])([H:25])[C:11]([H:22])([H:23])[C:9](=[O:10])[O:8][C@:5]([C:6]([H:19])([H:20])[H:21])([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])[O-:7].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t4\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](C)([O-])OC(=O)CCC=O.[OH2:10]>>[H:20][OH2+:10].C[C@@]([NH:21]C)([O-])OC(=O)CCC=O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][NH2+][C@](C)([O-])OC(=O)CCC=O.[OH2:10]>>[H:20][OH2+:10].C[C@@]([NH2+][CH2-:21])([O-])OC(=O)CCC=O 10=20;20,21=21
2240

---

[H:26][C:13](=[O:14])[C:12]([H:24])([H:25])[C:11]([H:22])([H:23])[C:9](=[O:10])[O:8][C@:5]([C:6]([H:19])([H:20])[H:21])([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])[O-:7].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '22\tsigma\t11\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](C)([O-])OC(=O)CCC=O.[OH2:10]>>[H:20][OH2+:10].C[C@@]([NH:21]C)([O-])OC(=O)CCC=O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CC=O)C(=O)O[C@](C)([NH2+]C)[O-].[OH2:10]>>[H:20][OH2+:10].C[C@@]([NH2+]C)([O-])OC(=O)[CH-:21]CC=O 10=20;20,21=21
2240

---

[H:26][C:13](=[O:14])[C:12]([H:24])([H:25])[C:11]([H:22])([H:23])[C:9](=[O:10])[O:8][C@:5]([C:6]([H:19])([H:20])[H:21])([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])[O-:7].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](C)([O-])OC(=O)CCC=O.[OH2:10]>>[H:20][OH2+:10].C[C@@]([NH:21]C)([O-])OC(=O)CCC=O 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21](C)[C@](C)([O-])OC(=O)[CH2:10][CH2:11]C=O.O>>[H:20][CH2:10]C(=O)O[C@](C)([NH:21]C)[O-].[CH2+:11]C=O.O 10,11=10,20;20,21=21
2240

---

[H:26][C:13](=[O:14])[C:12]([H:24])([H:25])[C:11]([H:22])([H:23])[C:9](=[O:10])[O:8][C@:5]([C:6]([H:19])([H:20])[H:21])([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])[O-:7].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('22\tsigma\t11\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](C)([O-])OC(=O)CCC=O.[OH2:10]>>[H:20][OH2+:10].C[C@@]([NH:21]C)([O-])OC(=O)CCC=O 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH:11](CC=O)C(=O)O[C@](C)([NH+:21]([H:20])C)[O-].O>>[H:10][H:20].C[C@@]([NH:21]C)([O-])OC(=O)[CH+:11]CC=O.O 10,11=10,20;20,21=21
2240

---

[H:26][C:13](=[O:14])[C:12]([H:24])([H:25])[C:11]([H:22])([H:23])[C:9](=[O:10])[O:8][C@:5]([C:6]([H:19])([H:20])[H:21])([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])[O-:7].[H:10027][O:10003][H:10028].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10003\tsigma\t10027\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](C)([O-])OC(=O)CCC=O.O.[OH2:10]>>[H:20][OH2+:10].C[C@@]([NH:21]C)([O-])OC(=O)CCC=O.O 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH:20].C[C@@]([NH2+]C)([O-])OC(=O)CCC=O.[OH2:10]>>[H-:21].C[C@@]([NH2+]C)([O-])OC(=O)CCC=O.[OH2+:10][OH:20] 10=20;20,21=21
2241

---

[H:24][C:11](=[O:12])[C:10]([H:22])([H:23])[C:9]([H:20])([H:21])[C:7](=[O:8])[O:3][C@:1]([C:4]([H:13])([H:14])[H:15])([N:5]([H:16])[C:6]([H:17])([H:18])[H:19])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2; 9\tsigma\t10\t2')
n_O > σ^*_C-O C[C@@:20](NC)([O-:10])[O:21]C(=O)CCC=O>>C[C@:20](=[O:10])NC.C(CC(=O)[O-:21])C=O 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C C[C@@](NC)([O-:10])O[C:21](=[O:20])[CH2:22][CH2:23]C=O>>C[C@@]1(O[C:21](=[CH2:22])[O:20][O:10]1)NC.[CH2-:23]C=O 10=20;20,21=21,22;22,23=23
2243

---

[H:24][C:11](=[O:12])[C:10]([H:22])([H:23])[C:9]([H:20])([H:21])[C:7](=[O:8])[O:3][C@:1]([C:4]([H:13])([H:14])[H:15])([N:5]([H:16])[C:6]([H:17])([H:18])[H:19])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_C-O C[C@@:20](NC)([O-:10])[O:21]C(=O)CCC=O>>C[C@:20](=[O:10])NC.C(CC(=O)[O-:21])C=O 10=20;20,21=21
n_O > σ^*_C-C C[C@@](NC)([O-:10])OC(=O)C[CH2:21][CH:20]=O>>C[C@@](NC)([O:10][CH:20]=O)OC(=O)C[CH2-:21] 10=20;20,21=21
2243

---

[H:24][C:11](=[O:12])[C:10]([H:22])([H:23])[C:9]([H:20])([H:21])[C:7](=[O:8])[O:3][C@:1]([C:4]([H:13])([H:14])[H:15])([N:5]([H:16])[C:6]([H:17])([H:18])[H:19])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t10\t2; 11\tpi\t12\t2')
n_O > σ^*_C-O C[C@@:20](NC)([O-:10])[O:21]C(=O)CCC=O>>C[C@:20](=[O:10])NC.C(CC(=O)[O-:21])C=O 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CC(=O)O[C@](C)(NC)[O-:10])[CH:22]=[O:23]>>[H:20][O:10][C@@](C)(NC)OC(=O)C[CH:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
2243

---

[H:16][C:8](=[O:9])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6](=[O:7])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '7\tpi\t6\t2; 4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C(CC(=O)[O-:10])C=O>>[H:20][O:10]C(=O)CCC=O.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C [CH2:23]([CH2:22][C:21](=[O:20])[O-:10])C=O.[OH3+]>>[CH2-:23]C=O.[CH2:22]=[C:21]1[O:20][O:10]1.[OH3+] 10=20;20,21=21,22;22,23=23
2246

---

[H:16][C:8](=[O:9])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6](=[O:7])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tpi\t6\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C(CC(=O)[O-:10])C=O>>[H:20][O:10]C(=O)CCC=O.[OH2:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][OH2+:21].C(C[C:11](=[O:10])[O-])C=O>>[H:20][O:10][C+:11](CCC=O)[O-].[OH2:21] 10,11=10,20;20,21=21
2246

---

[H:15][C:8](=[O:9])[C:7]([H:13])([H:14])[C:6]([H:11])([H:12])[C:1](=[O:2])[O:3][H:4].[H:16][C:10]([H:17])([H:18])[N:5]([H:19])[H:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '10\tsigma\t16\t2')
n_N > σ^*_H-O [H:20][O:21]C(=O)CCC=O.C[NH2:10]>>[H:20][NH2+:10]C.C(CC(=O)[O-:21])C=O 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20][NH2:10].C(CC(=O)O)C=O>>[H-:21].[CH2:20]=[NH2+:10].C(CC(=O)O)C=O 10=20;20,21=21
2249

---

[H:15][C:8](=[O:9])[C:7]([H:13])([H:14])[C:6]([H:11])([H:12])[C:1](=[O:2])[O:3][H:4].[H:16][C:10]([H:17])([H:18])[N:5]([H:19])[H:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('2\tpi\t1\t2; 6\tsigma\t7\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-O [H:20][O:21]C(=O)CCC=O.C[NH2:10]>>[H:20][NH2+:10]C.C(CC(=O)[O-:21])C=O 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O:21][C:11](=[O:10])[CH2:12][CH2:13]C=O.CN>>[H:20][O:10][C:11](=[CH2:12])[O-:21].CN.[CH2+:13]C=O 10,11=10,20;12,13=11,12;20,21=21
2249

---

[H:26][C:13](=[O:14])[C:12]([H:24])([H:25])[C:11]([H:22])([H:23])[C:9](=[O:10])[O:8][C@@:5]([C:6]([H:19])([H:20])[H:21])([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])[O-:7].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t11\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](C)([O-])OC(=O)CCC=O.[OH2:10]>>[H:20][OH2+:10].C[C@]([NH:21]C)([O-])OC(=O)CCC=O 10=20;20,21=21
n_O > σ^*_C-C C[C@]([NH2+]C)([O-])O[C:20](=O)[CH2:21]CC=O.[OH2:10]>>C[C@]([NH2+]C)([O-])O[C:20](=O)[OH2+:10].[CH2-:21]CC=O 10=20;20,21=21
2255

---

[H:26][C:13](=[O:14])[C:12]([H:24])([H:25])[C:11]([H:22])([H:23])[C:9](=[O:10])[O:8][C@@:5]([C:6]([H:19])([H:20])[H:21])([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])[O-:7].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '22\tsigma\t11\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](C)([O-])OC(=O)CCC=O.[OH2:10]>>[H:20][OH2+:10].C[C@]([NH:21]C)([O-])OC(=O)CCC=O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CC=O)C(=O)O[C@@](C)([NH2+]C)[O-].[OH2:10]>>[H:20][OH2+:10].C[C@]([NH2+]C)([O-])OC(=O)[CH-:21]CC=O 10=20;20,21=21
2255

---

[H:24][C:11](=[O:12])[C:10]([H:22])([H:23])[C:9]([H:20])([H:21])[C:7](=[O:8])[O:3][C@@:1]([C:4]([H:13])([H:14])[H:15])([N:5]([H:16])[C:6]([H:17])([H:18])[H:19])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tpi\t11\t2')
n_O > σ^*_C-O C[C@:20](NC)([O-:10])[O:21]C(=O)CCC=O>>C[C@@:20](=[O:10])NC.C(CC(=O)[O-:21])C=O 10=20;20,21=21
n_O > π^*_O=C C[C@](NC)([O-:10])OC(=O)CC[CH:21]=[O:20]>>C[C@]1(OC(=O)CC[CH-:21][O:20][O:10]1)NC 10=20;20,21=21
2258

---

[H:24][C:11](=[O:12])[C:10]([H:22])([H:23])[C:9]([H:20])([H:21])[C:7](=[O:8])[O:3][C@@:1]([C:4]([H:13])([H:14])[H:15])([N:5]([H:16])[C:6]([H:17])([H:18])[H:19])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@:20](NC)([O-:10])[O:21]C(=O)CCC=O>>C[C@@:20](=[O:10])NC.C(CC(=O)[O-:21])C=O 10=20;20,21=21
σ_N-C > σ^*_C-O C[C@:20]([NH:10][CH3:11])([O-])[O:21]C(=O)CCC=O>>[CH3+:11].C[C@@:20](=[NH:10])[O-].C(CC(=O)[O-:21])C=O 10,11=10,20;20,21=21
2258

---

[H:24][C:11](=[O:12])[C:10]([H:22])([H:23])[C:9]([H:20])([H:21])[C:7](=[O:8])[O:3][C@@:1]([C:4]([H:13])([H:14])[H:15])([N:5]([H:16])[C:6]([H:17])([H:18])[H:19])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@:20](NC)([O-:10])[O:21]C(=O)CCC=O>>C[C@@:20](=[O:10])NC.C(CC(=O)[O-:21])C=O 10=20;20,21=21
σ_C-C > σ^*_C-O C[C@:20](NC)([O-])[O:21][C:11](=O)[CH2:10]CC=O>>C[C@@:20]([CH2:10]CC=O)(NC)[O-].[C+:11](=O)[O-:21] 10,11=10,20;20,21=21
2258

---

[H:24][C:11](=[O:12])[C:10]([H:22])([H:23])[C:9]([H:20])([H:21])[C:7](=[O:8])[O:3][C@@:1]([C:4]([H:13])([H:14])[H:15])([N:5]([H:16])[C:6]([H:17])([H:18])[H:19])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@:20](NC)([O-:10])[O:21]C(=O)CCC=O>>C[C@@:20](=[O:10])NC.C(CC(=O)[O-:21])C=O 10=20;20,21=21
σ_C-C > σ^*_C-O C[C@:20](NC)([O-])[O:21]C(=O)[CH2:10][CH2:11]C=O>>C[C@@:20]([CH2:10]C(=O)[O-:21])(NC)[O-].[CH2+:11]C=O 10,11=10,20;20,21=21
2258

---

[H:24][C:11](=[O:12])[C:10]([H:22])([H:23])[C:9]([H:20])([H:21])[C:7](=[O:8])[O:3][C@@:1]([C:4]([H:13])([H:14])[H:15])([N:5]([H:16])[C:6]([H:17])([H:18])[H:19])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t7\t2; 9\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@:20](NC)([O-:10])[O:21]C(=O)CCC=O>>C[C@@:20](=[O:10])NC.C(CC(=O)[O-:21])C=O 10=20;20,21=21
σ_C-C > π_O=C > σ^*_C-O C[C@:20](NC)([O-])[O:21][C:11](=[O:10])[CH2:12][CH2:13]C=O>>C[C@@:20](NC)([O-])[O:10][C:11](=[CH2:12])[O-:21].[CH2+:13]C=O 10,11=10,20;12,13=11,12;20,21=21
2258

---

[H:24][C:11](=[O:12])[C:10]([H:22])([H:23])[C:9]([H:20])([H:21])[C:7](=[O:8])[O:3][C@@:1]([C:4]([H:13])([H:14])[H:15])([N:5]([H:16])[C:6]([H:17])([H:18])[H:19])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t24\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@:20](NC)([O-:10])[O:21]C(=O)CCC=O>>C[C@@:20](=[O:10])NC.C(CC(=O)[O-:21])C=O 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][C:10](=O)CCC(=O)[O:21][C@@:20](C)(NC)[O-]>>[H+:11].C[C@@:20]([C:10](=O)CCC(=O)[O-:21])(NC)[O-] 10,11=10,20;20,21=21
2258

---

[H:23][C:8](=[O:9])[C:7]([H:21])([H:22])[C:6]([H:19])([H:20])[C@@:5]([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])([O-:10])[O:11][C:12](=[O:13])[C:14]([H:24])([H:25])[H:26].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t16\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](CCC=O)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC(=O)O[C@](CCC=O)([NH:21]C)[O-] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][NH2+][C@](CCC=O)([O-])OC(=O)C.[OH2:10]>>[H-:21].CC(=O)O[C@](CCC=O)([NH2+][CH2:20][OH2+:10])[O-] 10=20;20,21=21
2261

---

[H:23][C:8](=[O:9])[C:7]([H:21])([H:22])[C:6]([H:19])([H:20])[C@@:5]([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])([O-:10])[O:11][C:12](=[O:13])[C:14]([H:24])([H:25])[H:26].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t7\t2; 6\tsigma\t19\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](CCC=O)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC(=O)O[C@](CCC=O)([NH:21]C)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](C=O)[CH:22]([H:23])[C@@]([NH2+]C)([O-])OC(=O)C.[OH2:10]>>[H-:23].[H:20][OH2+:10].CC(=O)O[C@]([CH:22]=[CH:21]C=O)([NH2+]C)[O-] 10=20;20,21=21,22;22,23=23
2261

---

[H:23][C:8](=[O:9])[C:7]([H:21])([H:22])[C:6]([H:19])([H:20])[C@@:5]([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])([O-:10])[O:11][C:12](=[O:13])[C:14]([H:24])([H:25])[H:26].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](CCC=O)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC(=O)O[C@](CCC=O)([NH:21]C)[O-] 10=20;20,21=21
n_O > σ^*_C-O C[C:20](=O)[O:21][C@](CCC=O)([NH2+]C)[O-].[OH2:10]>>C[C:20](=O)[OH2+:10].C[NH2+][C@](CCC=O)([O-])[O-:21] 10=20;20,21=21
2261

---

[H:23][C:8](=[O:9])[C:7]([H:21])([H:22])[C:6]([H:19])([H:20])[C@@:5]([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])([O-:10])[O:11][C:12](=[O:13])[C:14]([H:24])([H:25])[H:26].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '24\tsigma\t14\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](CCC=O)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC(=O)O[C@](CCC=O)([NH:21]C)[O-] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)O[C@](CCC=O)([NH2+]C)[O-].[OH2:10]>>[H:20][OH2+:10].C[NH2+][C@](CCC=O)([O-])OC(=O)[CH2-:21] 10=20;20,21=21
2261

---

[H:23][C:8](=[O:9])[C:7]([H:21])([H:22])[C:6]([H:19])([H:20])[C@@:5]([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])([O-:10])[O:11][C:12](=[O:13])[C:14]([H:24])([H:25])[H:26].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t11\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](CCC=O)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC(=O)O[C@](CCC=O)([NH:21]C)[O-] 10=20;20,21=21
σ_C-O > σ^*_H-N [H:20][NH+:21](C)[C@:10](CCC=O)([O-])[O:11]C(=O)C.O>>[H:20][C@:10](CCC=O)([NH:21]C)[O-].CC(=O)[O+:11].O 10,11=10,20;20,21=21
2261

---

[H:23][C:8](=[O:9])[C:7]([H:21])([H:22])[C:6]([H:19])([H:20])[C@@:5]([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])([O-:10])[O:11][C:12](=[O:13])[C:14]([H:24])([H:25])[H:26].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('14\tsigma\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](CCC=O)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC(=O)O[C@](CCC=O)([NH:21]C)[O-] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21](C)[C@](CCC=O)([O-])O[C:11](=O)[CH3:10].O>>[H:20][CH3:10].C[NH:21][C@](CCC=O)([O-])O[C+:11]=O.O 10,11=10,20;20,21=21
2261

---

[H:23][C:8](=[O:9])[C:7]([H:21])([H:22])[C:6]([H:19])([H:20])[C@@:5]([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])([O-:10])[O:11][C:12](=[O:13])[C:14]([H:24])([H:25])[H:26].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('16\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](CCC=O)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC(=O)O[C@](CCC=O)([NH:21]C)[O-] 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH2:11][NH+:21]([H:20])[C@](CCC=O)([O-])OC(=O)C.O>>[H:20][H:10].CC(=O)O[C@](CCC=O)([NH:21][CH2+:11])[O-].O 10,11=10,20;20,21=21
2261

---

[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@@:1]([N:11]([H:21])[C:12]([H:22])([H:23])[H:24])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](CCC=O)(NC)[O-:10]>>CC(=O)[O-:21].CN[C@:20](=[O:10])CCC=O 10=20;20,21=21
n_O > σ^*_O-C CC(=O)[O:20][C@:21](CCC=O)(NC)[O-:10]>>CC(=O)[O:20][O:10][C@@-:21](CCC=O)NC 10=20;20,21=21
2264

---

[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@@:1]([N:11]([H:21])[C:12]([H:22])([H:23])[H:24])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t7\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](CCC=O)(NC)[O-:10]>>CC(=O)[O-:21].CN[C@:20](=[O:10])CCC=O 10=20;20,21=21
n_O > σ^*_C-C CC(=O)O[C@:20]([CH2:21]CC=O)(NC)[O-:10]>>CC(=O)O[C@:20](=[O:10])NC.[CH2-:21]CC=O 10=20;20,21=21
2264

---

[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@@:1]([N:11]([H:21])[C:12]([H:22])([H:23])[H:24])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t8\t2; 7\tsigma\t16\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](CCC=O)(NC)[O-:10]>>CC(=O)[O-:21].CN[C@:20](=[O:10])CCC=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](C=O)[CH:22]([H:23])[C@@](NC)([O-:10])OC(=O)C>>[H-:23].[H:20][O:10][C@@]([CH:22]=[CH:21]C=O)(NC)OC(=O)C 10=20;20,21=21,22;22,23=23
2264

---

[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@@:1]([N:11]([H:21])[C:12]([H:22])([H:23])[H:24])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tpi\t10\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](CCC=O)(NC)[O-:10]>>CC(=O)[O-:21].CN[C@:20](=[O:10])CCC=O 10=20;20,21=21
n_O > π^*_C=O CC(=O)O[C@](CC[CH:20]=[O:21])(NC)[O-:10]>>CC(=O)O[C@]1(CC[CH:20]([O:10]1)[O-:21])NC 10=20;20,21=21
2264

---

[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@@:1]([N:11]([H:21])[C:12]([H:22])([H:23])[H:24])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t20\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](CCC=O)(NC)[O-:10]>>CC(=O)[O-:21].CN[C@:20](=[O:10])CCC=O 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](=O)CC[C@@](NC)([O-:10])OC(=O)C>>[H-:21].CC(=O)O[C@]1(CC[C:20](=O)[O:10]1)NC 10=20;20,21=21
2264

---

[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@@:1]([N:11]([H:21])[C:12]([H:22])([H:23])[H:24])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t8\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](CCC=O)(NC)[O-:10]>>CC(=O)[O-:21].CN[C@:20](=[O:10])CCC=O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C[C@@](NC)([O-:10])OC(=O)C)C=O>>[H:20][O:10][C@@](C[CH-:21]C=O)(NC)OC(=O)C 10=20;20,21=21
2264

---

[H:10020][C:10009](=[O:10010])[C:10008]([H:10018])([H:10019])[C:10007]([H:10016])([H:10017])[C@@:10001]([N:10011]([H:10021])[C:10012]([H:10022])([H:10023])[H:10024])([O-:10002])[O:10003][C:10005](=[O:10006])[C:10004]([H:10013])([H:10014])[H:10015].[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@@:1]([N:11]([H:21])[C:12]([H:22])([H:23])[H:24])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-O CC(=O)O[C@](CCC=O)(NC)[O-].CC(=O)[O:21][C@:20](CCC=O)(NC)[O-:10]>>CC(=O)[O-:21].CC(=O)O[C@](CCC=O)(NC)[O-].CN[C@:20](=[O:10])CCC=O 10=20;20,21=21
n_O > σ^*_O-C CC(=O)O[C@:21](CCC=O)(NC)[O-:20].CC(=O)O[C@](CCC=O)(NC)[O-:10]>>CC(=O)O[C@@-:21](CCC=O)NC.CC(=O)O[C@](CCC=O)(NC)[O:10][O-:20] 10=20;20,21=21
2265

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tpi\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_C=O C[C:20](=[O:21])[O-:10].[OH3+]>>C[C:20](=[O:10])[O-:21].[OH3+] 10=20;20,21=21
2267

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tpi\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C C[C:21](=[O:20])[O-:10].[OH3+]>>C[C-:21]1[O:20][O:10]1.[OH3+] 10=20;20,21=21
2267

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)[O-:10].[OH3+]>>[H:20][O:10]C(=O)[CH2-:21].[OH3+] 10=20;20,21=21
2267

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t6\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][OH2+:21].C[C:10](=[O:11])[O-]>>[H:20][C:10](C)([O-])[O+:11].[OH2:21] 10,11=10,20;20,21=21
2267

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('9\tsigma\t3\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C(=O)[O-].[H:20][OH2+:21]>>[H:10][H:20].[CH2+:11]C(=O)[O-].[OH2:21] 10,11=10,20;20,21=21
2267

---

[H:8][C:6]([H:9])([H:10])[C:1](=[O:2])[O:3][H:4].[H:11][C:7]([H:12])([H:13])[N:5]([H:14])[H:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tsigma\t6\t2; 1\tsigma\t3\t2')
n_N > σ^*_H-O [H:20][O:21]C(=O)C.C[NH2:10]>>[H:20][NH2+:10]C.CC(=O)[O-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=O)[OH:23].C[NH2:10]>>[H:20][NH2+:10]C.[CH2:21]=[C:22]=O.[OH-:23] 10=20;20,21=21,22;22,23=23
2270

---

[H:8][C:6]([H:9])([H:10])[C:1](=[O:2])[O:3][H:4].[H:11][C:7]([H:12])([H:13])[N:5]([H:14])[H:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O:21]C(=O)C.C[NH2:10]>>[H:20][NH2+:10]C.CC(=O)[O-:21] 10=20;20,21=21
n_N > σ^*_C-C [CH3:20][C:21](=O)O.C[NH2:10]>>[CH3:20][NH2+:10]C.[C-:21](=O)O 10=20;20,21=21
2270

---

[H:8][C:6]([H:9])([H:10])[C:1](=[O:2])[O:3][H:4].[H:11][C:7]([H:12])([H:13])[N:5]([H:14])[H:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('2\tpi\t1\t2; 6\tsigma\t8\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-O [H:20][O:21]C(=O)C.C[NH2:10]>>[H:20][NH2+:10]C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH2:12][C:11](=[O:10])[O:21][H:20].CN>>[H+:13].[H:20][O:10][C:11](=[CH2:12])[O-:21].CN 10,11=10,20;12,13=11,12;20,21=21
2270

---

[H:10008][C:10006]([H:10009])([H:10010])[C:10001](=[O:10002])[O:10003][H:10004].[H:8][C:6]([H:9])([H:10])[C:1](=[O:2])[O:3][H:4].[H:11][C:7]([H:12])([H:13])[N:5]([H:14])[H:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-O [H:20][O:21]C(=O)C.CC(=O)O.C[NH2:10]>>[H:20][NH2+:10]C.CC(=O)O.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]C(=O)C.CC(=O)[OH:10].CN>>[H:20][OH+:10]C(=O)C.CC(=O)[O-:21].CN 10=20;20,21=21
2272

---

[H:23][C:8](=[O:9])[C:7]([H:21])([H:22])[C:6]([H:19])([H:20])[C@:5]([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])([O-:10])[O:11][C:12](=[O:13])[C:14]([H:24])([H:25])[H:26].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t2\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](CCC=O)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC(=O)O[C@@](CCC=O)([NH:21]C)[O-] 10=20;20,21=21
n_O > σ^*_N-H [H:21][NH+:20](C)[C@@](CCC=O)([O-])OC(=O)C.[OH2:10]>>[H-:21].CC(=O)O[C@@](CCC=O)([NH+:20](C)[OH2+:10])[O-] 10=20;20,21=21
2276

---

[H:23][C:8](=[O:9])[C:7]([H:21])([H:22])[C:6]([H:19])([H:20])[C@:5]([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])([O-:10])[O:11][C:12](=[O:13])[C:14]([H:24])([H:25])[H:26].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t7\t2; 8\tpi\t9\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](CCC=O)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC(=O)O[C@@](CCC=O)([NH:21]C)[O-] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C[C@]([NH2+]C)([O-])OC(=O)C)[CH:22]=[O:23].[OH2:10]>>[H:20][OH2+:10].CC(=O)O[C@@](C[CH:21]=[CH:22][O-:23])([NH2+]C)[O-] 10=20;20,21=21,22;22,23=23
2276

---

[H:23][C:8](=[O:9])[C:7]([H:21])([H:22])[C:6]([H:19])([H:20])[C@:5]([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])([O-:10])[O:11][C:12](=[O:13])[C:14]([H:24])([H:25])[H:26].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '19\tsigma\t6\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](CCC=O)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC(=O)O[C@@](CCC=O)([NH:21]C)[O-] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CC=O)[C@]([NH2+]C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC(=O)O[C@@]([CH-:21]CC=O)([NH2+]C)[O-] 10=20;20,21=21
2276

---

[H:23][C:8](=[O:9])[C:7]([H:21])([H:22])[C:6]([H:19])([H:20])[C@:5]([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])([O-:10])[O:11][C:12](=[O:13])[C:14]([H:24])([H:25])[H:26].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tpi\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](CCC=O)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC(=O)O[C@@](CCC=O)([NH:21]C)[O-] 10=20;20,21=21
π_O=C > σ^*_H-N [H:20][NH+:21](C)[C@@](CC[CH:11]=[O:10])([O-])OC(=O)C.O>>[H:20][O:10][CH+:11]CC[C@]([NH:21]C)([O-])OC(=O)C.O 10,11=10,20;20,21=21
2276

---

[H:23][C:8](=[O:9])[C:7]([H:21])([H:22])[C:6]([H:19])([H:20])[C@:5]([N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[H:18])([O-:10])[O:11][C:12](=[O:13])[C:14]([H:24])([H:25])[H:26].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('24\tsigma\t14\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](CCC=O)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC(=O)O[C@@](CCC=O)([NH:21]C)[O-] 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH2:11]C(=O)O[C@@](CCC=O)([NH+:21]([H:20])C)[O-].O>>[H:20][H:10].C[NH:21][C@@](CCC=O)([O-])OC(=O)[CH2+:11].O 10,11=10,20;20,21=21
2276

---

[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:1]([N:11]([H:21])[C:12]([H:22])([H:23])[H:24])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t7\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](CCC=O)(NC)[O-:10]>>CC(=O)[O-:21].CN[C@@:20](=[O:10])CCC=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](CC=O)[C@:22](NC)([O-:10])[O:23]C(=O)C>>[H:20][O:10][C@@:22](=[CH:21]CC=O)NC.CC(=O)[O-:23] 10=20;20,21=21,22;22,23=23
2279

---

[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:1]([N:11]([H:21])[C:12]([H:22])([H:23])[H:24])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t8\t2; 7\tsigma\t1\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](CCC=O)(NC)[O-:10]>>CC(=O)[O-:21].CN[C@@:20](=[O:10])CCC=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C@:23](NC)([O-:10])OC(=O)C)C=O>>[H:20][O:10][C@@-:23](NC)OC(=O)C.[CH2:22]=[CH:21]C=O 10=20;20,21=21,22;22,23=23
2279

---

[H:20][C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:1]([N:11]([H:21])[C:12]([H:22])([H:23])[H:24])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](CCC=O)(NC)[O-:10]>>CC(=O)[O-:21].CN[C@@:20](=[O:10])CCC=O 10=20;20,21=21
n_O > σ^*_C-C CC(=O)O[C@@](C[CH2:20][CH:21]=O)(NC)[O-:10]>>CC(=O)O[C@@]1(C[CH2:20][O:10]1)NC.[CH-:21]=O 10=20;20,21=21
2279

---

[H:14][C:1](=[O:2])[C:7]([H:12])([H:13])[C:4](=[O:6])[C:3]([H:9])([H:10])[H:11].[H:15][C:8]([H:16])([H:17])[N:5]([H:18])[H:19]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tpi\t4\t2; 3\tsigma\t9\t2')
n_N > π^*_C=O CC(=O)C[CH:20]=[O:21].C[NH2:10]>>CC(=O)C[CH:20]([NH2+:10]C)[O-:21] 10=20;20,21=21
n_N > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])CC=O.C[NH2:10]>>[H-:23].C[NH2+:10][O:20][C:21](=[CH2:22])CC=O 10=20;20,21=21,22;22,23=23
2282

---

[H:14][C:1](=[O:2])[C:7]([H:12])([H:13])[C:4](=[O:6])[C:3]([H:9])([H:10])[H:11].[H:15][C:8]([H:16])([H:17])[N:5]([H:18])[H:19]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_N > π^*_C=O CC(=O)C[CH:20]=[O:21].C[NH2:10]>>CC(=O)C[CH:20]([NH2+:10]C)[O-:21] 10=20;20,21=21
n_N > σ^*_C-C [CH3:21][C:20](=O)CC=O.C[NH2:10]>>[CH3-:21].C[NH2+:10][C:20](=O)CC=O 10=20;20,21=21
2282

---

[H:14][C:1](=[O:2])[C:7]([H:12])([H:13])[C:4](=[O:6])[C:3]([H:9])([H:10])[H:11].[H:15][C:8]([H:16])([H:17])[N:5]([H:18])[H:19]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t7\t2; 1\tpi\t2\t2')
n_N > π^*_C=O CC(=O)C[CH:20]=[O:21].C[NH2:10]>>CC(=O)C[CH:20]([NH2+:10]C)[O-:21] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])C(=O)C.C[NH2:10]>>[H:20][NH2+:10]C.CC(=O)[CH:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
2282

---

[H:14][C:1](=[O:2])[C:7]([H:12])([H:13])[C:4](=[O:6])[C:3]([H:9])([H:10])[H:11].[H:15][C:8]([H:16])([H:17])[N:5]([H:18])[H:19]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t7\t2')
n_N > π^*_C=O CC(=O)C[CH:20]=[O:21].C[NH2:10]>>CC(=O)C[CH:20]([NH2+:10]C)[O-:21] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21](C=O)C(=O)C.C[NH2:10]>>[H:20][NH2+:10]C.CC(=O)[CH-:21]C=O 10=20;20,21=21
2282

---

[H:10014][C:10001](=[O:10002])[C:10007]([H:10012])([H:10013])[C:10004](=[O:10006])[C:10003]([H:10009])([H:10010])[H:10011].[H:14][C:1](=[O:2])[C:7]([H:12])([H:13])[C:4](=[O:6])[C:3]([H:9])([H:10])[H:11].[H:15][C:8]([H:16])([H:17])[N:5]([H:18])[H:19]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC(=O)CC=O.CC(=O)C[CH:20]=[O:21].C[NH2:10]>>CC(=O)CC=O.CC(=O)C[CH:20]([NH2+:10]C)[O-:21] 10=20;20,21=21
n_O > π^*_C=O CC(=O)CC=[O:10].CC(=O)C[CH:20]=[O:21].CN>>CC(=O)CC=[O+:10][CH:20](CC(=O)C)[O-:21].CN 10=20;20,21=21
2284

---

[H:18][C:10]([H:19])([H:20])[C:8](=[O:9])[C:7]([H:16])([H:17])[C@@:5]([H:6])([N+:1]([H:2])([H:12])[C:4]([H:13])([H:14])[H:15])[O-:11].[H:21][O:3][H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 5\tsigma\t7\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@H](CC(=O)C)[O-].[OH2:10]>>[H:20][OH2+:10].CC(=O)C[C@@H]([NH:21]C)[O-] 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-C [H:20][NH+:21](C)[C@H:22]([CH2:23]C(=O)C)[O-].[OH2:10]>>[H:20][OH2+:10].CC(=O)[CH2-:23].C[NH+:21]=[C@H:22][O-] 10=20;20,21=21,22;22,23=23
2285

---

[H:18][C:10]([H:19])([H:20])[C:8](=[O:9])[C:7]([H:16])([H:17])[C@@:5]([H:6])([N+:1]([H:2])([H:12])[C:4]([H:13])([H:14])[H:15])[O-:11].[H:21][O:3][H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t7\t2; 8\tpi\t9\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@H](CC(=O)C)[O-].[OH2:10]>>[H:20][OH2+:10].CC(=O)C[C@@H]([NH:21]C)[O-] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@@H]([NH2+]C)[O-])[C:22](=[O:23])C.[OH2:10]>>[H:20][OH2+:10].C[C:22](=[CH:21][C@@H]([NH2+]C)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
2285

---

[H:14][C:3]([H:15])([H:16])[C:4](=[O:6])[C:7]([H:17])([H:18])[C@@:8]([H:9])([N:10]([H:19])[C:11]([H:20])([H:21])[H:22])[O-:2].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tpi\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)C[C@@H](NC)[O-:10]>>[H:20][O:10][C@@H](CC(=O)C)NC.[OH2:21] 10=20;20,21=21
n_O > π^*_C=O C[C:20](=[O:21])C[C@@H](NC)[O-:10].[OH3+]>>C[C:20]1(C[C@H]([O:10]1)NC)[O-:21].[OH3+] 10=20;20,21=21
2288

---

[H:14][C:3]([H:15])([H:16])[C:4](=[O:6])[C:7]([H:17])([H:18])[C@@:8]([H:9])([N:10]([H:19])[C:11]([H:20])([H:21])[H:22])[O-:2].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tpi\t4\t2; 7\tsigma\t8\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)C[C@@H](NC)[O-:10]>>[H:20][O:10][C@@H](CC(=O)C)NC.[OH2:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH2+:21].C[C:11](=[O:10])[CH2:12][C@@H:13](NC)[O-]>>[H:20][O:10][C:11](=[CH2:12])C.CN[C@H+:13][O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
2288

---

[H:14][C:3]([H:15])([H:16])[C:4](=[O:6])[C:7]([H:17])([H:18])[C@@:8]([H:9])([N:10]([H:19])[C:11]([H:20])([H:21])[H:22])[O-:2].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('9\tsigma\t8\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)C[C@@H](NC)[O-:10]>>[H:20][O:10][C@@H](CC(=O)C)NC.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@:11](CC(=O)C)(NC)[O-].[H:20][OH2+:21]>>[H:10][H:20].CC(=O)C[C@@+:11](NC)[O-].[OH2:21] 10,11=10,20;20,21=21
2288

---

[H:14][C:1]([H:15])([H:16])[C:2](=[O:6])[C:7]([H:17])([H:18])[C@@:8]([H:9])([N:10]([H:19])[C:11]([H:20])([H:21])[H:22])[O:3][H:23].[H:4][O+:5]([H:12])[H:13]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '19\tsigma\t10\t2; 8\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)C[C@@H](NC)[OH:10]>>[H:20][OH+:10][C@@H](CC(=O)C)NC.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-C [H:20][N:21](C)[C@H:22]([CH2:23]C(=O)C)[OH:10].[OH3+]>>[H:20][OH+:10][C@@H:22]=[N:21]C.CC(=O)[CH2-:23].[OH3+] 10=20;20,21=21,22;22,23=23
2291

---

[H:10][C:4]([H:11])([H:12])[C:5](=[O:6])[C:7]([H:13])([H:14])[C@@:2]([H:8])([N:1]([H:15])[C:9]([H:16])([H:17])[H:18])[O+:3]([H:19])[H:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '16\tsigma\t9\t2')
n_N > σ^*_C-O CC(=O)C[C@@H:20]([NH:10]C)[OH2+:21]>>CC(=O)C[C@H:20]=[NH+:10]C.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH2:21][NH:10][C@H](CC(=O)C)[OH2+]>>[H:20][NH+:10]([CH2-:21])[C@H](CC(=O)C)[OH2+] 10=20;20,21=21
2294

---

[H:10][C:4]([H:11])([H:12])[C:5](=[O:6])[C:7]([H:13])([H:14])[C@@:2]([H:8])([N:1]([H:15])[C:9]([H:16])([H:17])[H:18])[O+:3]([H:19])[H:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('6\tsp2\tNone\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O CC(=O)C[C@@H:20]([NH:10]C)[OH2+:21]>>CC(=O)C[C@H:20]=[NH+:10]C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-O CC(=[O:10])C[C@@H:20](NC)[OH2+:21]>>CC1=[O+:10][C@H:20](C1)NC.[OH2:21] 10=20;20,21=21
2294

---

[H:10010][C:10004]([H:10011])([H:10012])[C:10005](=[O:10006])[C:10007]([H:10013])([H:10014])[C@@:10002]([H:10008])([N:10001]([H:10015])[C:10009]([H:10016])([H:10017])[H:10018])[O+:10003]([H:10019])[H:10020].[H:10][C:4]([H:11])([H:12])[C:5](=[O:6])[C:7]([H:13])([H:14])[C@@:2]([H:8])([N:1]([H:15])[C:9]([H:16])([H:17])[H:18])[O+:3]([H:19])[H:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '10016\tsigma\t10009\t2; 10001\tsigma\t10015\t2')
n_N > σ^*_C-O CC(=O)C[C@@H](NC)[OH2+].CC(=O)C[C@@H:20]([NH:10]C)[OH2+:21]>>CC(=O)C[C@H:20]=[NH+:10]C.CC(=O)C[C@@H](NC)[OH2+].[OH2:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-H [H:20][CH2:21][N:22]([H:23])[C@H](CC(=O)C)[OH2+].CC(=O)C[C@@H]([NH:10]C)[OH2+]>>[H-:23].[H:20][NH+:10](C)[C@H](CC(=O)C)[OH2+].CC(=O)C[C@@H]([N:22]=[CH2:21])[OH2+] 10=20;20,21=21,22;22,23=23
2295

---

[H:10]/[C:4](=[N+:1](/[H:2])\[C:9]([H:16])([H:17])[H:18])/[C:5]([H:11])([H:12])[C:6](=[O:7])[C:8]([H:13])([H:14])[H:15].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t8\t2')
n_O > σ^*_H-N [H:20]/[N+:21](=C\CC(=O)C)/C.[OH2:10]>>[H:20][OH2+:10].CC(=O)C/C=[N:21]/C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)C/C=[NH+]/C.[OH2:10]>>[H:20][OH2+:10].C/[NH+]=C/CC(=O)[CH2-:21] 10=20;20,21=21
2297

---

[H:18][C:10]([H:19])([H:20])[C:8](=[O:9])[C:7]([H:16])([H:17])[C@:5]([H:6])([N+:1]([H:2])([H:12])[C:4]([H:13])([H:14])[H:15])[O-:11].[H:21][O:3][H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t13\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@H](CC(=O)C)[O-].[OH2:10]>>[H:20][OH2+:10].CC(=O)C[C@H]([NH:21]C)[O-] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][NH2+][C@@H](CC(=O)C)[O-].[OH2:10]>>[H-:21].CC(=O)C[C@H]([NH2+][CH2:20][OH2+:10])[O-] 10=20;20,21=21
2300

---

[H:18][C:10]([H:19])([H:20])[C:8](=[O:9])[C:7]([H:16])([H:17])[C@:5]([H:6])([N+:1]([H:2])([H:12])[C:4]([H:13])([H:14])[H:15])[O-:11].[H:21][O:3][H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t8\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@H](CC(=O)C)[O-].[OH2:10]>>[H:20][OH2+:10].CC(=O)C[C@H]([NH:21]C)[O-] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C:21](=O)C[C@H]([NH2+]C)[O-].[OH2:10]>>C[NH2+][C@@H](C[C-:21]=O)[O-].[CH3:20][OH2+:10] 10=20;20,21=21
2300

---

[H:18][C:10]([H:19])([H:20])[C:8](=[O:9])[C:7]([H:16])([H:17])[C@:5]([H:6])([N+:1]([H:2])([H:12])[C:4]([H:13])([H:14])[H:15])[O-:11].[H:21][O:3][H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@H](CC(=O)C)[O-].[OH2:10]>>[H:20][OH2+:10].CC(=O)C[C@H]([NH:21]C)[O-] 10=20;20,21=21
n_O > σ^*_O-C CC(=O)C[C@H:21]([NH2+]C)[O-:20].[OH2:10]>>CC(=O)C[C@@H-:21][NH2+]C.[OH2+:10][O-:20] 10=20;20,21=21
2300

---

[H:18][C:10]([H:19])([H:20])[C:8](=[O:9])[C:7]([H:16])([H:17])[C@:5]([H:6])([N+:1]([H:2])([H:12])[C:4]([H:13])([H:14])[H:15])[O-:11].[H:21][O:3][H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t4\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@H](CC(=O)C)[O-].[OH2:10]>>[H:20][OH2+:10].CC(=O)C[C@H]([NH:21]C)[O-] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][NH2+][C@@H](CC(=O)C)[O-].[OH2:10]>>[H:20][OH2+:10].CC(=O)C[C@H]([NH2+][CH2-:21])[O-] 10=20;20,21=21
2300

---

[H:10018][C:10010]([H:10019])([H:10020])[C:10008](=[O:10009])[C:10007]([H:10016])([H:10017])[C@:10005]([H:10006])([N+:10001]([H:10002])([H:10012])[C:10004]([H:10013])([H:10014])[H:10015])[O-:10011].[H:18][C:10]([H:19])([H:20])[C:8](=[O:9])[C:7]([H:16])([H:17])[C@:5]([H:6])([N+:1]([H:2])([H:12])[C:4]([H:13])([H:14])[H:15])[O-:11].[H:21][O:3][H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10005\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@H](CC(=O)C)[O-].CC(=O)C[C@H]([NH2+]C)[O-].[OH2:10]>>[H:20][OH2+:10].CC(=O)C[C@H]([NH2+]C)[O-].CC(=O)C[C@H]([NH:21]C)[O-] 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH+:21](C)[C@@H](CC(=O)C)[O-].CC(=O)C[C@H:11]([NH2+:10]C)[O-].O>>[H:20][NH2+:10]C.CC(=O)C[C@@H+:11][O-].CC(=O)C[C@H]([NH:21]C)[O-].O 10,11=10,20;20,21=21
2302

---

[H:14][C:3]([H:15])([H:16])[C:4](=[O:6])[C:7]([H:17])([H:18])[C@:8]([H:9])([N:10]([H:19])[C:11]([H:20])([H:21])[H:22])[O-:2].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '17\tsigma\t7\t2; 4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)C[C@H](NC)[O-:10]>>[H:20][O:10][C@H](CC(=O)C)NC.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([C@H](NC)[O-:10])[C:22](=O)[CH3:23].[OH3+]>>[H:20][O:10][C@H]([CH:21]=[C:22]=O)NC.[CH3-:23].[OH3+] 10=20;20,21=21,22;22,23=23
2303

---

[H:14][C:1]([H:15])([H:16])[C:2](=[O:6])[C:7]([H:17])([H:18])[C@:8]([H:9])([N:10]([H:19])[C:11]([H:20])([H:21])[H:22])[O:3][H:23].[H:4][O+:5]([H:12])[H:13]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '14\tsigma\t1\t2; 2\tpi\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)C[C@H](NC)[OH:10]>>[H:20][OH+:10][C@H](CC(=O)C)NC.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C[C@H](NC)[OH:10].[OH3+]>>[H:20][OH+:10][C@H](C[C:22](=[CH2:21])[O-:23])NC.[OH3+] 10=20;20,21=21,22;22,23=23
2306

---

[H:10014][C:10001]([H:10015])([H:10016])[C:10002](=[O:10006])[C:10007]([H:10017])([H:10018])[C@:10008]([H:10009])([N:10010]([H:10019])[C:10011]([H:10020])([H:10021])[H:10022])[O:10003][H:10023].[H:14][C:1]([H:15])([H:16])[C:2](=[O:6])[C:7]([H:17])([H:18])[C@:8]([H:9])([N:10]([H:19])[C:11]([H:20])([H:21])[H:22])[O:3][H:23].[H:4][O+:5]([H:12])[H:13]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '10009\tsigma\t10008\t2; 10003\tsigma\t10023\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)C[C@H](NC)O.CC(=O)C[C@H](NC)[OH:10]>>[H:20][OH+:10][C@H](CC(=O)C)NC.CC(=O)C[C@H](NC)O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-H [H:20][C@@:21](CC(=O)C)(NC)[O:22][H:23].CC(=O)C[C@H](NC)[OH:10].[OH3+]>>[H-:23].[H:20][OH+:10][C@H](CC(=O)C)NC.CC(=O)C[C@@:21](=[O:22])NC.[OH3+] 10=20;20,21=21,22;22,23=23
2307

---

[H:10][C:4]([H:11])([H:12])[C:5](=[O:6])[C:7]([H:13])([H:14])[C@:2]([H:8])([N:1]([H:15])[C:9]([H:16])([H:17])[H:18])[O+:3]([H:19])[H:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '13\tsigma\t7\t2; 5\tsigma\t4\t2')
n_N > σ^*_C-O CC(=O)C[C@H:20]([NH:10]C)[OH2+:21]>>CC(=O)C[C@@H:20]=[NH+:10]C.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]([C@H]([NH:10]C)[OH2+])[C:22](=O)[CH3:23]>>[H:20][NH+:10](C)[C@@H]([CH:21]=[C:22]=O)[OH2+].[CH3-:23] 10=20;20,21=21,22;22,23=23
2309

---

[H:10][C:4]([H:11])([H:12])[C:5](=[O:6])[C:7]([H:13])([H:14])[C@:2]([H:8])([N:1]([H:15])[C:9]([H:16])([H:17])[H:18])[O+:3]([H:19])[H:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '7\tsigma\t13\t2')
n_N > σ^*_C-O CC(=O)C[C@H:20]([NH:10]C)[OH2+:21]>>CC(=O)C[C@@H:20]=[NH+:10]C.[OH2:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20]([C@H]([NH:10]C)[OH2+])C(=O)C>>[H-:21].CC(=O)[CH:20]1[C@H]([NH+:10]1C)[OH2+] 10=20;20,21=21
2309

---

[H:19][C:10]([H:20])([H:21])[C:1](=[O:2])[C:9]([H:17])([H:18])[C:7](=[O:8])[O:6][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14].[H:10022][C:10011]([H:10023])([H:10024])[N:10005]([H:10025])[H:10026].[H:22][C:11]([H:23])([H:24])[N:5]([H:25])[H:26]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10025\t2')
n_N > π^*_C=O CCOC(=O)C[C:20](=[O:21])C.CN.C[NH2:10]>>CCOC(=O)C[C:20](C)([NH2+:10]C)[O-:21].CN 10=20;20,21=21
n_N > σ^*_N-H [H:21][NH:20]C.CCOC(=O)CC(=O)C.C[NH2:10]>>[H-:21].CCOC(=O)CC(=O)C.C[NH2+:10][NH:20]C 10=20;20,21=21
2313

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:5]([C:6]([H:18])([H:19])[H:20])([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[H:17])[O-:13].[H:28][O:3][H:29]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tpi\t8\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](C)(CC(=O)OCC)[O-].[OH2:10]>>[H:20][OH2+:10].CCOC(=O)C[C@@](C)([NH:21]C)[O-] 10=20;20,21=21
n_O > π^*_O=C CCO[C:21](=[O:20])C[C@@](C)([NH2+]C)[O-].[OH2:10]>>CCO[C-:21](C[C@@](C)([NH2+]C)[O-])[O:20][OH2+:10] 10=20;20,21=21
2315

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:5]([C:6]([H:18])([H:19])[H:20])([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[H:17])[O-:13].[H:28][O:3][H:29]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t23\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](C)(CC(=O)OCC)[O-].[OH2:10]>>[H:20][OH2+:10].CCOC(=O)C[C@@](C)([NH:21]C)[O-] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)OC(=O)C[C@@](C)([NH2+]C)[O-].[OH2:10]>>[H-:21].C[CH:20]([OH2+:10])OC(=O)C[C@@](C)([NH2+]C)[O-] 10=20;20,21=21
2315

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:5]([C:6]([H:18])([H:19])[H:20])([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[H:17])[O-:13].[H:28][O:3][H:29]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t15\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](C)(CC(=O)OCC)[O-].[OH2:10]>>[H:20][OH2+:10].CCOC(=O)C[C@@](C)([NH:21]C)[O-] 10=20;20,21=21
σ_C-H > σ^*_H-N [H:11][CH2:10][NH+:21]([H:20])[C@](C)(CC(=O)OCC)[O-].O>>[H+:11].[H:20][CH2:10][NH:21][C@](C)(CC(=O)OCC)[O-].O 10,11=10,20;20,21=21
2315

---

[H:10025][C:10012]([H:10026])([H:10027])[C:10011]([H:10023])([H:10024])[O:10010][C:10008](=[O:10009])[C:10007]([H:10021])([H:10022])[C@@:10005]([C:10006]([H:10018])([H:10019])[H:10020])([N+:10001]([H:10002])([H:10014])[C:10004]([H:10015])([H:10016])[H:10017])[O-:10013].[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:5]([C:6]([H:18])([H:19])[H:20])([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[H:17])[O-:13].[H:28][O:3][H:29]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](C)(CC(=O)OCC)[O-].CCOC(=O)C[C@@](C)([NH2+]C)[O-].[OH2:10]>>[H:20][OH2+:10].CCOC(=O)C[C@@](C)([NH2+]C)[O-].CCOC(=O)C[C@@](C)([NH:21]C)[O-] 10=20;20,21=21
σ_N-H > σ^*_H-N [H:11][NH+:10](C)[C@](C)(CC(=O)OCC)[O-].[H:20][NH+:21](C)[C@](C)(CC(=O)OCC)[O-].O>>[H+:11].[H:20][NH+:10](C)[C@](C)(CC(=O)OCC)[O-].CCOC(=O)C[C@@](C)([NH:21]C)[O-].O 10,11=10,20;20,21=21
2317

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:6][C:7](=[O:8])[C:9]([H:21])([H:22])[C@@:10]([C:11]([H:23])([H:24])[H:25])([N:12]([H:26])[C:13]([H:27])([H:28])[H:29])[O-:2].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)C[C@@](C)(NC)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)OCC)NC.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21]OC(=O)C[C@@](C)(NC)[O-:10].[OH3+]>>C[C@](CC(=O)O[CH2-:21])(NC)[O:10][CH3:20].[OH3+] 10=20;20,21=21
2318

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:6][C:7](=[O:8])[C:9]([H:21])([H:22])[C@@:10]([C:11]([H:23])([H:24])[H:25])([N:12]([H:26])[C:13]([H:27])([H:28])[H:29])[O-:2].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)C[C@@](C)(NC)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)OCC)NC.[OH2:21] 10=20;20,21=21
n_O > σ^*_O-C CC[O:20][C:21](=O)C[C@@](C)(NC)[O-:10].[OH3+]>>CC[O:20][O:10][C@@](C)(C[C-:21]=O)NC.[OH3+] 10=20;20,21=21
2318

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:6][C:7](=[O:8])[C:9]([H:21])([H:22])[C@@:10]([C:11]([H:23])([H:24])[H:25])([N:12]([H:26])[C:13]([H:27])([H:28])[H:29])[O-:2].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)C[C@@](C)(NC)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)OCC)NC.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[CH2:11][C@@:10](C)(NC)[O-]>>[H:20][C@:10](C)(NC)[O-].CCOC(=O)[CH2+:11].[OH2:21] 10,11=10,20;20,21=21
2318

---

[H:16][C:1]([H:17])([H:18])[C:2]([H:19])([H:20])[O:6][C:7](=[O:8])[C:9]([H:21])([H:22])[C@@:10]([C:11]([H:23])([H:24])[H:25])([N:12]([H:26])[C:13]([H:27])([H:28])[H:29])[O:3][H:30].[H:4][O+:5]([H:14])[H:15]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '19\tsigma\t2\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)C[C@@](C)(NC)[OH:10]>>[H:20][OH+:10][C@@](C)(CC(=O)OCC)NC.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH:21](C)[O:22][C:23](=O)C[C@@](C)(NC)[OH:10].[OH3+]>>[H:20][OH+:10][C@@](C)(C[C-:23]=O)NC.C[CH:21]=[O:22].[OH3+] 10=20;20,21=21,22;22,23=23
2321

---

[H:16][C:1]([H:17])([H:18])[C:2]([H:19])([H:20])[O:6][C:7](=[O:8])[C:9]([H:21])([H:22])[C@@:10]([C:11]([H:23])([H:24])[H:25])([N:12]([H:26])[C:13]([H:27])([H:28])[H:29])[O:3][H:30].[H:4][O+:5]([H:14])[H:15]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)C[C@@](C)(NC)[OH:10]>>[H:20][OH+:10][C@@](C)(CC(=O)OCC)NC.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[CH2:21][C@@:20](C)(NC)[OH:10].[OH3+]>>CCOC(=O)[CH2-:21].C[C@@:20](=[OH+:10])NC.[OH3+] 10=20;20,21=21
2321

---

[H:16][C:1]([H:17])([H:18])[C:2]([H:19])([H:20])[O:6][C:7](=[O:8])[C:9]([H:21])([H:22])[C@@:10]([C:11]([H:23])([H:24])[H:25])([N:12]([H:26])[C:13]([H:27])([H:28])[H:29])[O:3][H:30].[H:4][O+:5]([H:14])[H:15]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '23\tsigma\t11\t2; 10\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)C[C@@](C)(NC)[OH:10]>>[H:20][OH+:10][C@@](C)(CC(=O)OCC)NC.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][CH2:21][C@:22](CC(=O)OCC)([NH:23]C)[OH:10].[OH3+]>>[H:20][OH+:10][C@:22](=[CH2:21])CC(=O)OCC.C[NH-:23].[OH3+] 10=20;20,21=21,22;22,23=23
2321

---

[H:16][C:1]([H:17])([H:18])[C:2]([H:19])([H:20])[O:6][C:7](=[O:8])[C:9]([H:21])([H:22])[C@@:10]([C:11]([H:23])([H:24])[H:25])([N:12]([H:26])[C:13]([H:27])([H:28])[H:29])[O:3][H:30].[H:4][O+:5]([H:14])[H:15]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '12\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)C[C@@](C)(NC)[OH:10]>>[H:20][OH+:10][C@@](C)(CC(=O)OCC)NC.[OH2:21] 10=20;20,21=21
n_O > σ^*_N-H [H:21][N:20](C)[C@](C)(CC(=O)OCC)[OH:10].[OH3+]>>[H-:21].CCOC(=O)C[C@]1([N:20]([OH+:10]1)C)C.[OH3+] 10=20;20,21=21
2321

---

[H:16][C:1]([H:17])([H:18])[C:2]([H:19])([H:20])[O:6][C:7](=[O:8])[C:9]([H:21])([H:22])[C@@:10]([C:11]([H:23])([H:24])[H:25])([N:12]([H:26])[C:13]([H:27])([H:28])[H:29])[O:3][H:30].[H:4][O+:5]([H:14])[H:15]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '13\tsigma\t27\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)C[C@@](C)(NC)[OH:10]>>[H:20][OH+:10][C@@](C)(CC(=O)OCC)NC.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]N[C@](C)(CC(=O)OCC)[OH:10].[OH3+]>>[H-:21].CCOC(=O)C[C@]1(N[CH2:20][OH+:10]1)C.[OH3+] 10=20;20,21=21
2321

---

[H:16][C:1]([H:17])([H:18])[C:2]([H:19])([H:20])[O:6][C:7](=[O:8])[C:9]([H:21])([H:22])[C@@:10]([C:11]([H:23])([H:24])[H:25])([N:12]([H:26])[C:13]([H:27])([H:28])[H:29])[O:3][H:30].[H:4][O+:5]([H:14])[H:15]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tpi\t7\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)C[C@@](C)(NC)[OH:10]>>[H:20][OH+:10][C@@](C)(CC(=O)OCC)NC.[OH2:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][OH2+:21].CCO[C:11](=[O:10])C[C@@](C)(NC)O>>[H:20][O:10][C+:11](C[C@@](C)(NC)O)OCC.[OH2:21] 10,11=10,20;20,21=21
2321

---

[H:10016][C:10001]([H:10017])([H:10018])[C:10002]([H:10019])([H:10020])[O:10006][C:10007](=[O:10008])[C:10009]([H:10021])([H:10022])[C@@:10010]([C:10011]([H:10023])([H:10024])[H:10025])([N:10012]([H:10026])[C:10013]([H:10027])([H:10028])[H:10029])[O:10003][H:10030].[H:16][C:1]([H:17])([H:18])[C:2]([H:19])([H:20])[O:6][C:7](=[O:8])[C:9]([H:21])([H:22])[C@@:10]([C:11]([H:23])([H:24])[H:25])([N:12]([H:26])[C:13]([H:27])([H:28])[H:29])[O:3][H:30].[H:4][O+:5]([H:14])[H:15]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '10003\tsigma\t10030\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)C[C@@](C)(NC)O.CCOC(=O)C[C@@](C)(NC)[OH:10]>>[H:20][OH+:10][C@@](C)(CC(=O)OCC)NC.CCOC(=O)C[C@@](C)(NC)O.[OH2:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20][C@@](C)(CC(=O)OCC)NC.CCOC(=O)C[C@@](C)(NC)[OH:10].[OH3+]>>[H-:21].CCOC(=O)C[C@@](C)(NC)[OH+:10][O:20][C@@](C)(CC(=O)OCC)NC.[OH3+] 10=20;20,21=21
2322

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:2]([C:10]([H:19])([H:20])[H:21])([N:1]([H:22])[C:11]([H:23])([H:24])[H:25])[O+:3]([H:26])[H:27]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '17\tsigma\t9\t2; 7\tpi\t8\t2')
n_N > σ^*_C-O CCOC(=O)C[C@@:20](C)([NH:10]C)[OH2+:21]>>CCOC(=O)C[C@@:20](=[NH+:10]C)C.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])OCC)[C@@](C)([NH:10]C)[OH2+]>>[H:20][NH+:10](C)[C@](C)([CH:21]=[C:22]([O-:23])OCC)[OH2+] 10=20;20,21=21,22;22,23=23
2324

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:2]([C:10]([H:19])([H:20])[H:21])([N:1]([H:22])[C:11]([H:23])([H:24])[H:25])[O+:3]([H:26])[H:27]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '17\tsigma\t9\t2')
n_N > σ^*_C-O CCOC(=O)C[C@@:20](C)([NH:10]C)[OH2+:21]>>CCOC(=O)C[C@@:20](=[NH+:10]C)C.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21](C(=O)OCC)[C@@](C)([NH:10]C)[OH2+]>>[H:20][NH+:10](C)[C@](C)([CH-:21]C(=O)OCC)[OH2+] 10=20;20,21=21
2324

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:2]([C:10]([H:19])([H:20])[H:21])([N:1]([H:22])[C:11]([H:23])([H:24])[H:25])[O+:3]([H:26])[H:27]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('11\tsigma\t1\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O CCOC(=O)C[C@@:20](C)([NH:10]C)[OH2+:21]>>CCOC(=O)C[C@@:20](=[NH+:10]C)C.[OH2:21] 10=20;20,21=21
σ_C-N > σ^*_C-O CCOC(=O)C[C@@:20](C)([NH:11][CH3:10])[OH2+:21]>>CCOC(=O)C[C@@:20](C)([CH3:10])[NH+:11].[OH2:21] 10,11=10,20;20,21=21
2324

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:2]([C:10]([H:19])([H:20])[H:21])([N:1]([H:22])[C:11]([H:23])([H:24])[H:25])[O+:3]([H:26])[H:27]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('22\tsigma\t1\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O CCOC(=O)C[C@@:20](C)([NH:10]C)[OH2+:21]>>CCOC(=O)C[C@@:20](=[NH+:10]C)C.[OH2:21] 10=20;20,21=21
σ_H-N > σ^*_C-O [H:10][N:11](C)[C@:20](C)(CC(=O)OCC)[OH2+:21]>>[H:10][C@:20](C)(CC(=O)OCC)[N+:11]C.[OH2:21] 10,11=10,20;20,21=21
2324

---

[H:13][C:5]([H:14])([H:15])/[C:4](=[N+:1](/[H:2])\[C:12]([H:23])([H:24])[H:25])/[C:6]([H:16])([H:17])[C:7](=[O:8])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tpi\t4\t2')
n_O > σ^*_H-N [H:20]/[N+:21](=C(/C)\CC(=O)OCC)/C.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)C/C(=[N:21]/C)/C 10=20;20,21=21
n_O > π^*_N=C CCOC(=O)C/[C:21](=[NH+:20]/C)/C.[OH2:10]>>CCOC(=O)C[C-:21](C)[NH+:20](C)[OH2+:10] 10=20;20,21=21
2327

---

[H:13][C:5]([H:14])([H:15])/[C:4](=[N+:1](/[H:2])\[C:12]([H:23])([H:24])[H:25])/[C:6]([H:16])([H:17])[C:7](=[O:8])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tpi\t7\t2; 6\tsigma\t16\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20]/[N+:21](=C(/C)\CC(=O)OCC)/C.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)C/C(=[N:21]/C)/C 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-N [H:13][CH:12](/C(=[N+:21](\[H:20])/C)/C)[C:11](=[O:10])OCC.O>>[H+:13].[H:20][O:10][C:11](=[CH:12]/C(=[N:21]/C)/C)OCC.O 10,11=10,20;12,13=11,12;20,21=21
2327

---

[H:13][C:5]([H:14])([H:15])/[C:4](=[N+:1](/[H:2])\[C:12]([H:23])([H:24])[H:25])/[C:6]([H:16])([H:17])[C:7](=[O:8])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t9\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20]/[N+:21](=C(/C)\CC(=O)OCC)/C.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)C/C(=[N:21]/C)/C 10=20;20,21=21
σ_C-O > σ^*_H-N [H:20]/[N+:21](=C(/C)\C[C:10](=O)[O:11]CC)/C.O>>[H:20][C:10](=O)C/C(=[N:21]/C)/C.CC[O+:11].O 10,11=10,20;20,21=21
2327

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:5]([C:6]([H:18])([H:19])[H:20])([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[H:17])[O-:13].[H:28][O:3][H:29]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t7\t2; 5\tsigma\t6\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](C)(CC(=O)OCC)[O-].[OH2:10]>>[H:20][OH2+:10].CCOC(=O)C[C@](C)([NH:21]C)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](C(=O)OCC)[C@:22]([CH3:23])([NH2+]C)[O-].[OH2:10]>>[H:20][OH2+:10].[CH3-:23].CCOC(=O)[CH:21]=[C@:22]([NH2+]C)[O-] 10=20;20,21=21,22;22,23=23
2330

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:5]([C:6]([H:18])([H:19])[H:20])([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[H:17])[O-:13].[H:28][O:3][H:29]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t7\t2; 5\tsigma\t13\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](C)(CC(=O)OCC)[O-].[OH2:10]>>[H:20][OH2+:10].CCOC(=O)C[C@](C)([NH:21]C)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C(=O)OCC)[C@:22](C)([NH2+]C)[O-:23].[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[CH:21]=[C@@:22](C)[NH2+]C.[O-2:23] 10=20;20,21=21,22;22,23=23
2330

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:5]([C:6]([H:18])([H:19])[H:20])([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[H:17])[O-:13].[H:28][O:3][H:29]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t7\t2; 8\tsigma\t10\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](C)(CC(=O)OCC)[O-].[OH2:10]>>[H:20][OH2+:10].CCOC(=O)C[C@](C)([NH:21]C)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]([C:22](=O)[O:23]CC)[C@](C)([NH2+]C)[O-].[OH2:10]>>[H:20][OH2+:10].CC[O-:23].C[C@@]([CH:21]=[C:22]=O)([NH2+]C)[O-] 10=20;20,21=21,22;22,23=23
2330

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:5]([C:6]([H:18])([H:19])[H:20])([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[H:17])[O-:13].[H:28][O:3][H:29]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '23\tsigma\t11\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](C)(CC(=O)OCC)[O-].[OH2:10]>>[H:20][OH2+:10].CCOC(=O)C[C@](C)([NH:21]C)[O-] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)OC(=O)C[C@](C)([NH2+]C)[O-].[OH2:10]>>[H:20][OH2+:10].C[CH-:21]OC(=O)C[C@](C)([NH2+]C)[O-] 10=20;20,21=21
2330

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:5]([C:6]([H:18])([H:19])[H:20])([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[H:17])[O-:13].[H:28][O:3][H:29]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('15\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](C)(CC(=O)OCC)[O-].[OH2:10]>>[H:20][OH2+:10].CCOC(=O)C[C@](C)([NH:21]C)[O-] 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH2:11][NH+:21]([H:20])[C@@](C)(CC(=O)OCC)[O-].O>>[H:20][H:10].CCOC(=O)C[C@](C)([NH:21][CH2+:11])[O-].O 10,11=10,20;20,21=21
2330

---

[H:10025][C:10012]([H:10026])([H:10027])[C:10011]([H:10023])([H:10024])[O:10010][C:10008](=[O:10009])[C:10007]([H:10021])([H:10022])[C@:10005]([C:10006]([H:10018])([H:10019])[H:10020])([N+:10001]([H:10002])([H:10014])[C:10004]([H:10015])([H:10016])[H:10017])[O-:10013].[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:5]([C:6]([H:18])([H:19])[H:20])([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[H:17])[O-:13].[H:28][O:3][H:29]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](C)(CC(=O)OCC)[O-].CCOC(=O)C[C@](C)([NH2+]C)[O-].[OH2:10]>>[H:20][OH2+:10].CCOC(=O)C[C@](C)([NH2+]C)[O-].CCOC(=O)C[C@](C)([NH:21]C)[O-] 10=20;20,21=21
σ_H-N > σ^*_H-N [H:10][NH+:11](C)[C@@](C)(CC(=O)OCC)[O-].[H:20][NH+:21](C)[C@@](C)(CC(=O)OCC)[O-].O>>[H:10][H:20].CCOC(=O)C[C@](C)([NH:21]C)[O-].CCOC(=O)C[C@](C)([NH+2:11]C)[O-].O 10,11=10,20;20,21=21
2332

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:6][C:7](=[O:8])[C:9]([H:21])([H:22])[C@:10]([C:11]([H:23])([H:24])[H:25])([N:12]([H:26])[C:13]([H:27])([H:28])[H:29])[O-:2].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('12\tsigma\t10\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)C[C@](C)(NC)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)OCC)NC.[OH2:21] 10=20;20,21=21
σ_N-C > σ^*_H-O [H:20][OH2+:21].CCOC(=O)C[C@:11](C)([NH:10]C)[O-]>>[H:20][NH:10]C.CCOC(=O)C[C@+:11](C)[O-].[OH2:21] 10,11=10,20;20,21=21
2333

---

[H:16][C:1]([H:17])([H:18])[C:2]([H:19])([H:20])[O:6][C:7](=[O:8])[C:9]([H:21])([H:22])[C@:10]([C:11]([H:23])([H:24])[H:25])([N:12]([H:26])[C:13]([H:27])([H:28])[H:29])[O:3][H:30].[H:4][O+:5]([H:14])[H:15]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '9\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)C[C@](C)(NC)[OH:10]>>[H:20][OH+:10][C@](C)(CC(=O)OCC)NC.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C(=O)OCC)[C@](C)(NC)[OH:10].[OH3+]>>[H-:21].CCOC(=O)[CH:20]1[C@]([OH+:10]1)(C)NC.[OH3+] 10=20;20,21=21
2336

---

[H:16][C:1]([H:17])([H:18])[C:2]([H:19])([H:20])[O:6][C:7](=[O:8])[C:9]([H:21])([H:22])[C@:10]([C:11]([H:23])([H:24])[H:25])([N:12]([H:26])[C:13]([H:27])([H:28])[H:29])[O:3][H:30].[H:4][O+:5]([H:14])[H:15]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '16\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)C[C@](C)(NC)[OH:10]>>[H:20][OH+:10][C@](C)(CC(=O)OCC)NC.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]COC(=O)C[C@](C)(NC)[OH:10].[OH3+]>>[H:20][OH+:10][C@](C)(CC(=O)OC[CH2-:21])NC.[OH3+] 10=20;20,21=21
2336

---

[H:16][C:1]([H:17])([H:18])[C:2]([H:19])([H:20])[O:6][C:7](=[O:8])[C:9]([H:21])([H:22])[C@:10]([C:11]([H:23])([H:24])[H:25])([N:12]([H:26])[C:13]([H:27])([H:28])[H:29])[O:3][H:30].[H:4][O+:5]([H:14])[H:15]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '27\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)C[C@](C)(NC)[OH:10]>>[H:20][OH+:10][C@](C)(CC(=O)OCC)NC.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]N[C@@](C)(CC(=O)OCC)[OH:10].[OH3+]>>[H:20][OH+:10][C@](C)(CC(=O)OCC)N[CH2-:21].[OH3+] 10=20;20,21=21
2336

---

[H:16][C:1]([H:17])([H:18])[C:2]([H:19])([H:20])[O:6][C:7](=[O:8])[C:9]([H:21])([H:22])[C@:10]([C:11]([H:23])([H:24])[H:25])([N:12]([H:26])[C:13]([H:27])([H:28])[H:29])[O:3][H:30].[H:4][O+:5]([H:14])[H:15]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('16\tsigma\t1\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)C[C@](C)(NC)[OH:10]>>[H:20][OH+:10][C@](C)(CC(=O)OCC)NC.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]COC(=O)C[C@](C)(NC)O.[H:20][OH2+:21]>>[H:10][H:20].C[C@@](CC(=O)OC[CH2+:11])(NC)O.[OH2:21] 10,11=10,20;20,21=21
2336

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:2]([C:10]([H:19])([H:20])[H:21])([N:1]([H:22])[C:11]([H:23])([H:24])[H:25])[O+:3]([H:26])[H:27]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('7\tpi\t8\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O CCOC(=O)C[C@:20](C)([NH:10]C)[OH2+:21]>>CCOC(=O)C[C@:20](=[NH+:10]C)C.[OH2:21] 10=20;20,21=21
π_C=O > σ^*_C-O CCO[C:10](=[O:11])C[C@:20](C)(NC)[OH2+:21]>>CCO[C:10]1(C[C@@:20]1(C)NC)[O+:11].[OH2:21] 10,11=10,20;20,21=21
2339

---

[H:10012][C:10004]([H:10013])([H:10014])[C:10005]([H:10015])([H:10016])[O:10006][C:10007](=[O:10008])[C:10009]([H:10017])([H:10018])[C@:10002]([C:10010]([H:10019])([H:10020])[H:10021])([N:10001]([H:10022])[C:10011]([H:10023])([H:10024])[H:10025])[O+:10003]([H:10026])[H:10027].[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:2]([C:10]([H:19])([H:20])[H:21])([N:1]([H:22])[C:11]([H:23])([H:24])[H:25])[O+:3]([H:26])[H:27]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('10002\tsigma\t10009\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O CCOC(=O)C[C@](C)(NC)[OH2+].CCOC(=O)C[C@:20](C)([NH:10]C)[OH2+:21]>>CCOC(=O)C[C@:20](=[NH+:10]C)C.CCOC(=O)C[C@](C)(NC)[OH2+].[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CCOC(=O)[CH2:11][C@:10](C)(NC)[OH2+].CCOC(=O)C[C@:20](C)(NC)[OH2+:21]>>CCOC(=O)[CH2+:11].CCOC(=O)C[C@:20](C)([C@@:10](C)(NC)[OH2+])NC.[OH2:21] 10,11=10,20;20,21=21
2341

---

[H:10012][C:10004]([H:10013])([H:10014])[C:10005]([H:10015])([H:10016])[O:10006][C:10007](=[O:10008])[C:10009]([H:10017])([H:10018])[C@:10002]([C:10010]([H:10019])([H:10020])[H:10021])([N:10001]([H:10022])[C:10011]([H:10023])([H:10024])[H:10025])[O+:10003]([H:10026])[H:10027].[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:2]([C:10]([H:19])([H:20])[H:21])([N:1]([H:22])[C:11]([H:23])([H:24])[H:25])[O+:3]([H:26])[H:27]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('10003\tsigma\t10002\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O CCOC(=O)C[C@](C)(NC)[OH2+].CCOC(=O)C[C@:20](C)([NH:10]C)[OH2+:21]>>CCOC(=O)C[C@:20](=[NH+:10]C)C.CCOC(=O)C[C@](C)(NC)[OH2+].[OH2:21] 10=20;20,21=21
σ_O-C > σ^*_C-O CCOC(=O)C[C@:11](C)(NC)[OH2+:10].CCOC(=O)C[C@:20](C)(NC)[OH2+:21]>>CCOC(=O)C[C@+:11](C)NC.CCOC(=O)C[C@@:20](C)(NC)[OH2+:10].[OH2:21] 10,11=10,20;20,21=21
2341

---

[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O:6][C:1](=[O:2])[C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29].[H:30][C:14]([H:31])([H:32])[N:5]([H:33])[H:34]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t20\t2')
n_N > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.C[NH2:10]>>CCO[C:20](CCC(=O)N(C)C)([NH2+:10]C)[O-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20](CC(=O)N(C)C)C(=O)OCC.C[NH2:10]>>[H-:21].CCOC(=O)[CH:20](CC(=O)N(C)C)[NH2+:10]C 10=20;20,21=21
2342

---

[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O:6][C:1](=[O:2])[C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29].[H:30][C:14]([H:31])([H:32])[N:5]([H:33])[H:34]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tpi\t9\t2; 11\tsigma\t12\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.C[NH2:10]>>CCO[C:20](CCC(=O)N(C)C)([NH2+:10]C)[O-:21] 10=20;20,21=21
σ_N-C > π_O=C > π^*_C=O CCO[C:20](=[O:21])CC[C:11](=[O:10])[N:12]([CH3:13])C.CN>>[CH3+:13].CCO[C:20]1(CC[C:11](=[N:12]C)[O:10]1)[O-:21].CN 10,11=10,20;12,13=11,12;20,21=21
2342

---

[H:33][C:16]([H:34])([H:35])[C:15]([H:31])([H:32])[O:14][C@:5]([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8](=[O:9])[N:10]([C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[H:30])([N+:1]([H:2])([H:17])[C:4]([H:18])([H:19])[H:20])[O-:13].[H:36][O:3][H:37]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](CCC(=O)N(C)C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C@](CCC(=O)N(C)C)([NH:21]C)[O-] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21](C)[C@:10]([CH2:11]CC(=O)N(C)C)([O-])OCC.O>>[H:20][C@@:10]([NH:21]C)([O-])OCC.CN(C)C(=O)C[CH2+:11].O 10,11=10,20;20,21=21
2345

---

[H:33][C:16]([H:34])([H:35])[C:15]([H:31])([H:32])[O:14][C@:5]([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8](=[O:9])[N:10]([C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[H:30])([N+:1]([H:2])([H:17])[C:4]([H:18])([H:19])[H:20])[O-:13].[H:36][O:3][H:37]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t10\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](CCC(=O)N(C)C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C@](CCC(=O)N(C)C)([NH:21]C)[O-] 10=20;20,21=21
σ_C-N > σ^*_H-N [H:20][NH+:21](C)[C@](CC[C:10](=O)[N:11](C)C)([O-])OCC.O>>[H:20][C:10](=O)CC[C@@]([NH:21]C)([O-])OCC.C[N+:11]C.O 10,11=10,20;20,21=21
2345

---

[H:33][C:16]([H:34])([H:35])[C:15]([H:31])([H:32])[O:14][C@:5]([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8](=[O:9])[N:10]([C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[H:30])([N+:1]([H:2])([H:17])[C:4]([H:18])([H:19])[H:20])[O-:13].[H:36][O:3][H:37]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('14\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@](CCC(=O)N(C)C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C@](CCC(=O)N(C)C)([NH:21]C)[O-] 10=20;20,21=21
σ_O-C > σ^*_H-N [H:20][NH+:21](C)[C@:11](CCC(=O)N(C)C)([O-])[O:10]CC.O>>[H:20][O:10]CC.C[NH:21][C@@+:11](CCC(=O)N(C)C)[O-].O 10,11=10,20;20,21=21
2345

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([N:13]([H:30])[C:14]([H:31])([H:32])[H:33])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t13\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)(NC)[O-:10]>>CC[O-:21].CN[C@@:20](=[O:10])CCC(=O)N(C)C 10=20;20,21=21
n_O > σ^*_C-N CCO[C@:20](CCC(=O)N(C)C)([NH:21]C)[O-:10]>>CCO[C@:20](=[O:10])CCC(=O)N(C)C.C[NH-:21] 10=20;20,21=21
2348

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([N:13]([H:30])[C:14]([H:31])([H:32])[H:33])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)(NC)[O-:10]>>CC[O-:21].CN[C@@:20](=[O:10])CCC(=O)N(C)C 10=20;20,21=21
n_O > σ^*_C-C CCO[C@]([CH2:20][CH2:21]C(=O)N(C)C)(NC)[O-:10]>>CCO[C@]1([CH2:20][O:10]1)NC.CN(C)C(=O)[CH2-:21] 10=20;20,21=21
2348

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([N:13]([H:30])[C:14]([H:31])([H:32])[H:33])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2; 10\tsigma\t11\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)(NC)[O-:10]>>CC[O-:21].CN[C@@:20](=[O:10])CCC(=O)N(C)C 10=20;20,21=21
n_O > π^*_O=C > σ^*_N-C CCO[C@](CC[C:21](=[O:20])[N:22]([CH3:23])C)(NC)[O-:10]>>[CH3-:23].CCO[C@]1(CC[C:21](=[N:22]C)[O:20][O:10]1)NC 10=20;20,21=21,22;22,23=23
2348

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([N:13]([H:30])[C:14]([H:31])([H:32])[H:33])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)(NC)[O-:10]>>CC[O-:21].CN[C@@:20](=[O:10])CCC(=O)N(C)C 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][CH2:10][O:21][C@:20](CCC(=O)N(C)C)(NC)[O-]>>[CH3+:11].CN[C@:20](CCC(=O)N(C)C)([CH2:10][O-:21])[O-] 10,11=10,20;20,21=21
2348

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([N:13]([H:30])[C:14]([H:31])([H:32])[H:33])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)(NC)[O-:10]>>CC[O-:21].CN[C@@:20](=[O:10])CCC(=O)N(C)C 10=20;20,21=21
σ_N-C > σ^*_C-O CC[O:21][C@:20](CC[C:11](=O)[N:10](C)C)(NC)[O-]>>CC[O-:21].CN[C@:20](CC[C+:11]=O)([N:10](C)C)[O-] 10,11=10,20;20,21=21
2348

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([N:13]([H:30])[C:14]([H:31])([H:32])[H:33])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('18\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)(NC)[O-:10]>>CC[O-:21].CN[C@@:20](=[O:10])CCC(=O)N(C)C 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C)[O:21][C@:20](CCC(=O)N(C)C)(NC)[O-]>>[H:10][C@@:20](CCC(=O)N(C)C)(NC)[O-].C[CH+:11][O-:21] 10,11=10,20;20,21=21
2348

---

[H:33][C:16]([H:34])([H:35])[C:15]([H:31])([H:32])[O:14][C@@:5]([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8](=[O:9])[N:10]([C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[H:30])([N+:1]([H:2])([H:17])[C:4]([H:18])([H:19])[H:20])[O-:13].[H:36][O:3][H:37]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('18\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](CCC(=O)N(C)C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C@@](CCC(=O)N(C)C)([NH:21]C)[O-] 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH2:11][NH+:21]([H:20])[C@@](CCC(=O)N(C)C)([O-])OCC.O>>[H:20][H:10].CCO[C@@](CCC(=O)N(C)C)([NH:21][CH2+:11])[O-].O 10,11=10,20;20,21=21
2351

---

[H:33][C:16]([H:34])([H:35])[C:15]([H:31])([H:32])[O:14][C@@:5]([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8](=[O:9])[N:10]([C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[H:30])([N+:1]([H:2])([H:17])[C:4]([H:18])([H:19])[H:20])[O-:13].[H:36][O:3][H:37]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('23\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](CCC(=O)N(C)C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C@@](CCC(=O)N(C)C)([NH:21]C)[O-] 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH:11](C[C@]([NH+:21]([H:20])C)([O-])OCC)C(=O)N(C)C.O>>[H:10][H:20].CCO[C@@](C[CH+:11]C(=O)N(C)C)([NH:21]C)[O-].O 10,11=10,20;20,21=21
2351

---

[H:33][C:16]([H:34])([H:35])[C:15]([H:31])([H:32])[O:14][C@@:5]([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8](=[O:9])[N:10]([C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[H:30])([N+:1]([H:2])([H:17])[C:4]([H:18])([H:19])[H:20])[O-:13].[H:36][O:3][H:37]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('36\tsigma\t3\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](CCC(=O)N(C)C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C@@](CCC(=O)N(C)C)([NH:21]C)[O-] 10=20;20,21=21
σ_H-O > σ^*_H-N [H:20][NH+:21](C)[C@@](CCC(=O)N(C)C)([O-])OCC.[H:10][OH:11]>>[H:20][H:10].CCO[C@@](CCC(=O)N(C)C)([NH:21]C)[O-].[OH+:11] 10,11=10,20;20,21=21
2351

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([N:13]([H:30])[C:14]([H:31])([H:32])[H:33])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '30\tsigma\t13\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)(NC)[O-:10]>>CC[O-:21].CN[C@:20](=[O:10])CCC(=O)N(C)C 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-O [H:20][N:21](C)[C@@:22](CCC(=O)N(C)C)([O-:10])[O:23]CC>>[H:20][O:10][C@:22](=[N:21]C)CCC(=O)N(C)C.CC[O-:23] 10=20;20,21=21,22;22,23=23
2354

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([N:13]([H:30])[C:14]([H:31])([H:32])[H:33])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2; 7\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)(NC)[O-:10]>>CC[O-:21].CN[C@:20](=[O:10])CCC(=O)N(C)C 10=20;20,21=21
σ_C-C > π_O=C > σ^*_C-O CC[O:21][C@@:20]([CH2:13][CH2:12][C:11](=[O:10])N(C)C)(NC)[O-]>>CC[O-:21].CN[C@:20]([CH2+:13])([O-])[O:10][C:11](=[CH2:12])N(C)C 10,11=10,20;12,13=11,12;20,21=21
2354

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([N:13]([H:30])[C:14]([H:31])([H:32])[H:33])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)(NC)[O-:10]>>CC[O-:21].CN[C@:20](=[O:10])CCC(=O)N(C)C 10=20;20,21=21
n_N > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)([NH:10]C)[O-]>>CC[O-:21].C[NH+:10]=[C@:20](CCC(=O)N(C)C)[O-] 10=20;20,21=21
2354

---

[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:3][C@@:1]([C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[O:9])[N:10]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])([N:13]([H:30])[C:14]([H:31])([H:32])[H:33])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('18\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)(NC)[O-:10]>>CC[O-:21].CN[C@:20](=[O:10])CCC(=O)N(C)C 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C)[O:21][C@@:20](CCC(=O)N(C)C)(NC)[O-]>>[H:10][C@:20](CCC(=O)N(C)C)(NC)[O-].C[CH+:11][O-:21] 10,11=10,20;20,21=21
2354

---

[H:35][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:34])[H:33])[P:1](=[C:2]([C:6]([H:30])([H:31])[H:32])[C:25]([H:48])([H:49])[H:50])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:38])[H:39])[H:40])[H:41])[H:42])[c:19]3[c:24]([c:23]([c:22]([c:21]([c:20]3[H:43])[H:44])[H:45])[H:46])[H:47])[H:37])[H:36].[H:29][C:3](=[O:4])[C:5]([H:26])([H:27])[H:28]
('2\tpi\t1\t2', '3\tpi\t4\t2') ('2\tpi\t1\t2', '12\tpi\t7\t2; 8\tpi\t9\t2')
π_C=P > π^*_C=O C[CH:20]=[O:21].C[C:10](=[P:11](c1ccccc1)(c2ccccc2)c3ccccc3)C>>C[CH:20]([C:10](C)(C)[P+:11](c1ccccc1)(c2ccccc2)c3ccccc3)[O-:21] 10,11=10,20;20,21=21
π_C=P > π^*_C-C > π^*_C-C CC=O.C[C:10](=[P:11]([c:21]1[cH:20]cc[cH:23][cH:22]1)(c2ccccc2)c3ccccc3)C>>[cH-:23]=cc=[cH:20][C:10](C)(C)[P+:11]([c:21]=[cH:22])(c1ccccc1)c2ccccc2.CC=O 10,11=10,20;20,21=21,22;22,23=23
2357

---

[H:35][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:34])[H:33])[P:1](=[C:2]([C:6]([H:30])([H:31])[H:32])[C:25]([H:48])([H:49])[H:50])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:38])[H:39])[H:40])[H:41])[H:42])[c:19]3[c:24]([c:23]([c:22]([c:21]([c:20]3[H:43])[H:44])[H:45])[H:46])[H:47])[H:37])[H:36].[H:29][C:3](=[O:4])[C:5]([H:26])([H:27])[H:28]
('2\tpi\t1\t2', '3\tpi\t4\t2') ('2\tpi\t1\t2', '35\tsigma\t10\t2')
π_C=P > π^*_C=O C[CH:20]=[O:21].C[C:10](=[P:11](c1ccccc1)(c2ccccc2)c3ccccc3)C>>C[CH:20]([C:10](C)(C)[P+:11](c1ccccc1)(c2ccccc2)c3ccccc3)[O-:21] 10,11=10,20;20,21=21
π_C=P > σ^*_H-C [H:20][c:21]1ccc(cc1)[P:11](=[C:10](C)C)(c2ccccc2)c3ccccc3.CC=O>>[H:20][C:10](C)(C)[P+:11](c1ccccc1)(c2ccccc2)c3cc[c-:21]cc3.CC=O 10,11=10,20;20,21=21
2357

---

[H:35][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:34])[H:33])[P:1](=[C:2]([C:6]([H:30])([H:31])[H:32])[C:25]([H:48])([H:49])[H:50])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:38])[H:39])[H:40])[H:41])[H:42])[c:19]3[c:24]([c:23]([c:22]([c:21]([c:20]3[H:43])[H:44])[H:45])[H:46])[H:47])[H:37])[H:36].[H:29][C:3](=[O:4])[C:5]([H:26])([H:27])[H:28]
('2\tpi\t1\t2', '3\tpi\t4\t2') ('12\tsigma\t11\t2', '3\tpi\t4\t2')
π_C=P > π^*_C=O C[CH:20]=[O:21].C[C:10](=[P:11](c1ccccc1)(c2ccccc2)c3ccccc3)C>>C[CH:20]([C:10](C)(C)[P+:11](c1ccccc1)(c2ccccc2)c3ccccc3)[O-:21] 10,11=10,20;20,21=21
σ_C:C > π^*_C=O C[CH:20]=[O:21].CC(=P(c1[cH:10][cH:11]ccc1)(c2ccccc2)c3ccccc3)C>>C[CH:20]([cH:10]1[cH+:11]cccc1P(=C(C)C)(c2ccccc2)c3ccccc3)[O-:21] 10,11=10,20;20,21=21
2357

---

[H:35][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:34])[H:33])[P:1](=[C:2]([C:6]([H:30])([H:31])[H:32])[C:25]([H:48])([H:49])[H:50])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:38])[H:39])[H:40])[H:41])[H:42])[c:19]3[c:24]([c:23]([c:22]([c:21]([c:20]3[H:43])[H:44])[H:45])[H:46])[H:47])[H:37])[H:36].[H:29][C:3](=[O:4])[C:5]([H:26])([H:27])[H:28]
('2\tpi\t1\t2', '3\tpi\t4\t2') ('26\tsigma\t5\t2', '3\tpi\t4\t2')
π_C=P > π^*_C=O C[CH:20]=[O:21].C[C:10](=[P:11](c1ccccc1)(c2ccccc2)c3ccccc3)C>>C[CH:20]([C:10](C)(C)[P+:11](c1ccccc1)(c2ccccc2)c3ccccc3)[O-:21] 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][CH:20]=[O:21].CC(=P(c1ccccc1)(c2ccccc2)c3ccccc3)C>>[H:10][CH:20]([CH2+:11])[O-:21].CC(=P(c1ccccc1)(c2ccccc2)c3ccccc3)C 10,11=10,20;20,21=21
2357

---

[H:35][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:34])[H:33])[P:1](=[C:2]([C:6]([H:30])([H:31])[H:32])[C:25]([H:48])([H:49])[H:50])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:38])[H:39])[H:40])[H:41])[H:42])[c:19]3[c:24]([c:23]([c:22]([c:21]([c:20]3[H:43])[H:44])[H:45])[H:46])[H:47])[H:37])[H:36].[H:29][C:3](=[O:4])[C:5]([H:26])([H:27])[H:28]
('2\tpi\t1\t2', '3\tpi\t4\t2') ('35\tsigma\t10\t2', '3\tpi\t4\t2')
π_C=P > π^*_C=O C[CH:20]=[O:21].C[C:10](=[P:11](c1ccccc1)(c2ccccc2)c3ccccc3)C>>C[CH:20]([C:10](C)(C)[P+:11](c1ccccc1)(c2ccccc2)c3ccccc3)[O-:21] 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1ccc(cc1)P(=C(C)C)(c2ccccc2)c3ccccc3.C[CH:20]=[O:21]>>[H:10][CH:20](C)[O-:21].CC(=P(c1ccccc1)(c2ccccc2)c3cc[c+:11]cc3)C 10,11=10,20;20,21=21
2357

---

[H:32][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:31])[H:30])[P:1](=[C:2]([C:5]([H:27])([H:28])[H:29])[C:24]([H:45])([H:46])[H:47])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:35])[H:36])[H:37])[H:38])[H:39])[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[H:40])[H:41])[H:42])[H:43])[H:44])[H:34])[H:33].[H:48][C:25]([H:49])([H:50])[C:3](=[O:4])[C:26]([H:51])([H:52])[H:53]
('2\tpi\t1\t2', '3\tpi\t4\t2') ('10\tsigma\t11\t2', '3\tpi\t4\t2')
π_C=P > π^*_C=O C[C:20](=[O:21])C.C[C:10](=[P:11](c1ccccc1)(c2ccccc2)c3ccccc3)C>>C[C:20](C)([C:10](C)(C)[P+:11](c1ccccc1)(c2ccccc2)c3ccccc3)[O-:21] 10,11=10,20;20,21=21
σ_C:C > π^*_C=O C[C:20](=[O:21])C.CC(=P(c1[cH:11][cH:10]ccc1)(c2ccccc2)c3ccccc3)C>>CC(=P(c1ccccc1)(c2ccccc2)c3ccc[cH:10]([cH+:11]3)[C:20](C)(C)[O-:21])C 10,11=10,20;20,21=21
2360

---

[H:13][C:5]([H:14])([H:15])[C:8](=[O:7])[O-:9].[H:10][C:3]([H:11])([H:12])[C:1](=[O:2])[Cl:4].[Na+:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '6\ts\tNone\t0')
n_O > π_O=C > π^*_C=O C[C:11](=[O:10])[O-:12].C[C:20](=[O:21])Cl.[Na+]>>C[C:11](=[O:12])[O:10][C:20](C)([O-:21])Cl.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_O=C > p_Na C[C:11](=[O:10])[O-:12].CC(=O)Cl.[Na+:20]>>C[C:11](=[O:12])[O:10][Na:20].CC(=O)Cl 10,11=10,20;12=11
2363

---

[H:13][C:5]([H:14])([H:15])[C:8](=[O:7])[O-:9].[H:10][C:3]([H:11])([H:12])[C:1](=[O:2])[Cl:4].[Na+:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '13\tsigma\t5\t2')
n_O > π_O=C > π^*_C=O C[C:11](=[O:10])[O-:12].C[C:20](=[O:21])Cl.[Na+]>>C[C:11](=[O:12])[O:10][C:20](C)([O-:21])Cl.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_O=C > σ^*_H-C [H:20][CH2:21][C:11](=[O:10])[O-:12].CC(=O)Cl.[Na+]>>[H:20][O:10][C:11](=[O:12])[CH2-:21].CC(=O)Cl.[Na+] 10,11=10,20;12=11;20,21=21
2363

---

[H:10013][C:10005]([H:10014])([H:10015])[C:10008](=[O:10007])[O-:10009].[H:13][C:5]([H:14])([H:15])[C:8](=[O:7])[O-:9].[H:10][C:3]([H:11])([H:12])[C:1](=[O:2])[Cl:4].[Na+:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tpi\t10007\t2')
n_O > π_O=C > π^*_C=O CC(=O)[O-].C[C:11](=[O:10])[O-:12].C[C:20](=[O:21])Cl.[Na+]>>CC(=O)[O-].C[C:11](=[O:12])[O:10][C:20](C)([O-:21])Cl.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_O=C > π^*_C=O C[C:20](=[O:21])[O-].C[C:11](=[O:10])[O-:12].CC(=O)Cl.[Na+]>>C[C:11](=[O:12])[O:10][C:20](C)([O-:21])[O-].CC(=O)Cl.[Na+] 10,11=10,20;12=11;20,21=21
2364

---

[H:10013][C:10005]([H:10014])([H:10015])[C:10008](=[O:10007])[O-:10009].[H:13][C:5]([H:14])([H:15])[C:8](=[O:7])[O-:9].[H:10][C:3]([H:11])([H:12])[C:1](=[O:2])[Cl:4].[Na+:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10007\tpi\t10008\t2')
n_O > π_O=C > π^*_C=O CC(=O)[O-].C[C:11](=[O:10])[O-:12].C[C:20](=[O:21])Cl.[Na+]>>CC(=O)[O-].C[C:11](=[O:12])[O:10][C:20](C)([O-:21])Cl.[Na+] 10,11=10,20;12=11;20,21=21
n_O > π_O=C > π^*_O=C C[C:21](=[O:20])[O-].C[C:11](=[O:10])[O-:12].CC(=O)Cl.[Na+]>>C[C-:21]([O-])[O:20][O:10][C:11](=[O:12])C.CC(=O)Cl.[Na+] 10,11=10,20;12=11;20,21=21
2364

---

[H:9][C:4]([H:10])([H:11])[C:5](=[O:6])[O:7][C@:1]([C:8]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t9\t2')
n_O > σ^*_C-Cl CC(=O)O[C@:20](C)([O-:10])[Cl:21]>>CC(=O)O[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=O)O[C@](C)([O-:10])Cl>>[H-:21].C[C@@]1([O:10][CH2:20]C(=O)O1)Cl 10=20;20,21=21
2366

---

[H:9][C:4]([H:10])([H:11])[C:5](=[O:6])[O:7][C@@:1]([C:8]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tpi\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)O[C@@:20](C)([O-:10])[Cl:21]>>CC(=O)O[C@@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
π_C=O > σ^*_C-Cl C[C:10](=[O:11])O[C@@:20](C)([O-])[Cl:21]>>C[C@:20]1([C:10](O1)(C)[O+:11])[O-].[Cl-:21] 10,11=10,20;20,21=21
2369

---

[H:11][C:1](=[O:2])[C:3]([H:4])([H:9])[H:10].[H:12][C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[O-:5].[Na+:8]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[CH:22][O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][CH2:20][O-:10].CC=O.[Na+]>>[CH3-:21].CC=O.[CH2:20]=[O:10].[Na+] 10=20;20,21=21
2372

---

[H:10011][C:10001](=[O:10002])[C:10003]([H:10004])([H:10009])[H:10010].[H:11][C:1](=[O:2])[C:3]([H:4])([H:9])[H:10].[H:12][C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[O-:5].[Na+:8]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-:10].CC=O.[Na+]>>[H:20][O:10]CC.CC=O.[CH2:21]=[CH:22][O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-].[CH3:10][CH:11]=O.[Na+]>>[H:20][CH3:10].CC[O-].[CH2:21]=[CH:22][O-:23].[CH+:11]=O.[Na+] 10,11=10,20;20,21=21,22;22,23=23
2374

---

[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10\tsigma\t1\t2; 3\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:23][CH2:22][C:21](=O)[H:20].[CH2:10]=[CH:11][O-:12]>>[H-:23].[H:20][CH2:10][CH:11]=[O:12].[CH2:22]=[C:21]=O 10,11=10,20;12=11;20,21=21,22;22,23=23
2375

---

[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π^*_C=O C[CH:20]=[O:21].C=C[O-:10]>>C[CH:20]([O-:21])[O:10]C=C 10=20;20,21=21
2375

---

[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10010][C:10001](=[O:10002])[C:10003]([H:10004])([H:10005])[H:10006].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10003\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC=O.C[CH:20]=[O:21].[CH2:10]=[CH:11][O-:12]>>CC=O.C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O [CH3:11][CH:10]=O.C[CH:20]=[O:21].C=C[O-]>>[CH3+:11].C[CH:20]([CH:10]=O)[O-:21].C=C[O-] 10,11=10,20;20,21=21
2377

---

[H:17][C:8](=[O:9])[C:5]([H:15])([H:16])[C@@:3]([H:4])([C:2]([H:12])([H:13])[H:14])[O-:1].[H:6][O+:7]([H:10])[H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H]([CH2:20][CH:21]=O)[O-:10].[OH3+]>>C[C@@H]1[CH2:20][O:10]1.[CH-:21]=O.[OH3+] 10=20;20,21=21
2378

---

[H:17][C:8](=[O:9])[C:5]([H:15])([H:16])[C@@:3]([H:4])([C:2]([H:12])([H:13])[H:14])[O-:1].[H:6][O+:7]([H:10])[H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tpi\t8\t2; 5\tsigma\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.[OH2:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH:12]([CH:11]=[O:10])[C@@H](C)[O-].[H:20][OH2+:21]>>[H+:13].[H:20][O:10][CH:11]=[CH:12][C@@H](C)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
2378

---

[H:17][C:8](=[O:9])[C:5]([H:15])([H:16])[C@@:3]([H:4])([C:2]([H:12])([H:13])[H:14])[O-:1].[H:6][O+:7]([H:10])[H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tpi\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.[OH2:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][OH2+:21].C[C@H](C[CH:11]=[O:10])[O-]>>[H:20][O:10][CH+:11]C[C@@H](C)[O-].[OH2:21] 10,11=10,20;20,21=21
2378

---

[H:17][C:8](=[O:9])[C:5]([H:15])([H:16])[C@:3]([H:4])([C:2]([H:12])([H:13])[H:14])[O-:1].[H:6][O+:7]([H:10])[H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '17\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](C)CC=O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21](=O)C[C@H](C)[O-:10].[OH3+]>>[H:20][O:10][C@@H](C)C[C-:21]=O.[OH3+] 10=20;20,21=21
2381

---

[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])C.C[C:11](=[CH2:10])[O-:12]>>C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH3:21][C:20](=O)C.C[C:11](=[CH2:10])[O-:12]>>[CH3-:21].C[C:11](=[O:12])[CH2:10][C:20](=O)C 10,11=10,20;12=11;20,21=21
2387

---

[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t9\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])C.C[C:11](=[CH2:10])[O-:12]>>C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-O > π^*_C=O C[C:20](=[O:21])C.C[C:10](=C)[O-:11]>>C[C:10](=C)[C:20](C)(C)[O-:21].[O:11] 10,11=10,20;20,21=21
2387

---

[H:13][C:2]([H:14])([H:15])[C:3](=[O:4])[C:5]([H:16])([H:17])[C:8]([C:9]([H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O-:1].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tpi\t3\t2; 2\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])CC(C)(C)[O-:10].[OH3+]>>[H-:23].CC1(C[C:21](=[CH2:22])[O:20][O:10]1)C.[OH3+] 10=20;20,21=21,22;22,23=23
2390

---

[H:13][C:2]([H:14])([H:15])[C:3](=[O:4])[C:5]([H:16])([H:17])[C:8]([C:9]([H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O-:1].[H:6][O+:7]([H:11])[H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('16\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C(=O)C)C(C)(C)[O-].[H:20][OH2+:21]>>[H:10][H:20].CC(=O)[CH+:11]C(C)(C)[O-].[OH2:21] 10,11=10,20;20,21=21
2390

---

[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[Cl:7].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O-:5].[Na+:8]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])Cl.[Na+]>>CC[O:10][C:20](C)([O-:21])Cl.[Na+] 10=20;20,21=21
σ_C-O > π^*_C=O C[CH2:10][O-:11].C[C:20](=[O:21])Cl.[Na+]>>C[CH2:10][C:20](C)([O-:21])Cl.[O:11].[Na+] 10,11=10,20;20,21=21
2393

---

[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[Cl:7].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O-:5].[Na+:8]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])Cl.[Na+]>>CC[O:10][C:20](C)([O-:21])Cl.[Na+] 10=20;20,21=21
n_Cl > π^*_C=O CC[O-].C[C:20](=[O:21])[Cl:10].[Na+]>>CC[O-].C[C:20](=[Cl+:10])[O-:21].[Na+] 10=20;20,21=21
2393

---

[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[Cl:7].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O-:5].[Na+:8]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])Cl.[Na+]>>CC[O:10][C:20](C)([O-:21])Cl.[Na+] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11]C[O-].C[C:20](=[O:21])Cl.[Na+]>>[H:10][C:20](C)([O-:21])Cl.[CH2+:11]C[O-].[Na+] 10,11=10,20;20,21=21
2393

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t8\t2')
n_O > σ^*_C-Cl CCO[C@:20](C)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CO[C@](C)([O-:10])Cl>>[H-:21].C[C@@]1([O:10][CH2:20]CO1)Cl 10=20;20,21=21
2396

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t1\t2')
n_O > σ^*_C-Cl CCO[C@:20](C)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@:21]([CH3:20])([O-:10])Cl>>CCO[C@-:21]([O:10][CH3:20])Cl 10=20;20,21=21
2396

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-Cl CCO[C@:20](C)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_Cl-C CCO[C@:21](C)([O-:10])[Cl:20]>>CCO[C@-:21](C)[O:10][Cl:20] 10=20;20,21=21
2396

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@:20](C)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
σ_C-O > σ^*_C-Cl C[CH2:10][O:11][C@:20](C)([O-])[Cl:21]>>C[CH2:10][C@:20](C)([O-])[O+:11].[Cl-:21] 10,11=10,20;20,21=21
2396

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t7\t2; 1\tsigma\t6\t2')
n_O > σ^*_C-Cl CCO[C@@:20](C)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@@:22]([O-:10])([O:23]CC)Cl>>[H:20][O:10][C@:22](=[CH2:21])Cl.CC[O-:23] 10=20;20,21=21,22;22,23=23
2399

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@:20](C)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH2:10]CO[C@@:20](C)([O-])[Cl:21]>>[H+:11].C[C@:20]1([CH2:10]CO1)[O-].[Cl-:21] 10,11=10,20;20,21=21
2399

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@:20](C)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH:10](C)O[C@@:20](C)([O-])[Cl:21]>>[H+:11].C[CH:10]1[C@@:20](O1)(C)[O-].[Cl-:21] 10,11=10,20;20,21=21
2399

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@:20](C)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH2:11]CO[C@@:20](C)([O-])[Cl:21]>>[H:10][C@@:20](C)([O-])OC[CH2+:11].[Cl-:21] 10,11=10,20;20,21=21
2399

---

[H:10008][C:10004]([H:10009])([H:10010])[C:10005]([H:10011])([H:10012])[O:10006][C@@:10001]([C:10007]([H:10013])([H:10014])[H:10015])([O-:10002])[Cl:10003].[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@](C)([O-])Cl.CCO[C@@:20](C)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])C.CCO[C@@](C)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_Cl-C > σ^*_C-Cl CCO[C@@:11](C)([O-])[Cl:10].CCO[C@@:20](C)([O-])[Cl:21]>>CCO[C@@+:11](C)[O-].CCO[C@:20](C)([O-])[Cl:10].[Cl-:21] 10,11=10,20;20,21=21
2401

---

[H:17][C:6]([H:18])([H:19])[C:7](=[O:8])[O:9][C:1](=[O:2])[C:10]([H:20])([H:21])[H:22].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('20\tsigma\t10\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].CC(=O)O[C:20](=[O:21])C.[Na+]>>CC[O:10][C:20](C)([O-:21])OC(=O)C.[Na+] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][C:20](=[O:21])OC(=O)C.CC[O-].[Na+]>>[H:10][C:20]([CH2+:11])([O-:21])OC(=O)C.CC[O-].[Na+] 10,11=10,20;20,21=21
2402

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CC[O:21][C@:20](C)([O-:10])OC(=O)C>>CC[O-:21].CC(=O)O[C@@:20](=[O:10])C 10=20;20,21=21
2405

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C[CH2:11][O:10][C@:20](C)([O-])[O:21]C(=O)C>>C[CH2+:11].CC(=O)[O-:21].C[C@@:20](=[O:10])[O-] 10,11=10,20;20,21=21
2405

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t7\t2; 1\tsigma\t6\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@@:22]([O-:10])([O:23]CC)OC(=O)C>>[H:20][O:10][C@:22](=[CH2:21])OC(=O)C.CC[O-:23] 10=20;20,21=21,22;22,23=23
2411

---

[H:10019][C:10010]([H:10020])([H:10021])[C:10008](=[O:10009])[O:10003][C@:10001]([C:10007]([H:10016])([H:10017])[H:10018])([O-:10002])[O:10006][C:10005]([H:10014])([H:10015])[C:10004]([H:10011])([H:10012])[H:10013].[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](C)([O-])OC(=O)C.CCO[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C.CCO[C@@](C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O CCO[C@@:10](C)([O-])[O:11]C(=O)C.CCO[C@@:20](C)([O-])[O:21]C(=O)C>>CCO[C@@:10](C)([C@@:20](C)([O-])OCC)[O-].CC(=O)[O-:21].CC(=O)[O+:11] 10,11=10,20;20,21=21
2413

---

[H:10019][C:10010]([H:10020])([H:10021])[C:10008](=[O:10009])[O:10003][C@:10001]([C:10007]([H:10016])([H:10017])[H:10018])([O-:10002])[O:10006][C:10005]([H:10014])([H:10015])[C:10004]([H:10011])([H:10012])[H:10013].[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](C)([O-])OC(=O)C.CCO[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C.CCO[C@@](C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O CCO[C@@:10](C)([O-:11])OC(=O)C.CCO[C@@:20](C)([O-])[O:21]C(=O)C>>CCO[C@@:20](C)([C@@:10](C)(OCC)OC(=O)C)[O-].CC(=O)[O-:21].[O:11] 10,11=10,20;20,21=21
2413

---

[H:15][C:6]([H:16])([H:17])[C:1](=[O:2])[O:7][C:8]([H:18])([H:19])[H:20].[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[O-:5].[Na+:9]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t3\t2')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])OC.[Na+]>>CC[O:10][C:20](C)([O-:21])OC.[Na+] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[O-:10].CC(=O)OC.[Na+]>>[H:20][O:10]C[CH2-:21].CC(=O)OC.[Na+] 10=20;20,21=21
2414

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t5\t2; 4\tsigma\t9\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([O-:10])OC>>CC[O-:21].C[C@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])O[C@](C)([O-:10])OC>>[H-:23].[H:20][O:10][C@](C)(OC)O[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
2417

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([O-:10])OC>>CC[O-:21].C[C@:20](=[O:10])OC 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10]C[O:21][C@:20](C)([O-])OC>>[H+:11].C[C@:20]([CH2:10]C[O-:21])([O-])OC 10,11=10,20;20,21=21
2417

---

[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[O:6][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC[O-:10].C[CH2:21][O:20]C(=O)C.[Na+]>>C[CH2-:21].CC[O:10][O:20]C(=O)C.[Na+] 10=20;20,21=21
2422

---

[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[O:6][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t22\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C)[O-:10].CCOC(=O)C.[Na+]>>[H-:21].CCOC(=O)C.C[CH:20]=[O:10].[Na+] 10=20;20,21=21
2422

---

[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[O:6][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][CH2:21][C:22](=[O:23])OCC.[Na+]>>[H:20][H:10].CCO[C:22](=[CH2:21])[O-:23].[CH2+:11]C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2422

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '19\tsigma\t6\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OC.CCO[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])OCC.CO[C:22](=[CH2:21])[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
2425

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O CCO[C:11](=[CH2:10])[O-:12].CC(=O)[O:21][CH3:20]>>[CH3:20][CH2:10][C:11](=[O:12])OCC.CC(=O)[O-:21] 10,11=10,20;12=11;20,21=21
2425

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '12\tsigma\t3\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH2:21]CO[C:11](=[CH2:10])[O-:12].CC(=O)OC>>[H:20][CH2:10][C:11](=[O:12])OC[CH2-:21].CC(=O)OC 10,11=10,20;12=11;20,21=21
2425

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 5\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
σ_O-C > π_C=C > π^*_C=O C[CH2:13][O:12][C:11](=[CH2:10])[O-].C[C:20](=[O:21])OC>>C[CH2+:13].C[C:20]([CH2:10][C:11](=[O:12])[O-])([O-:21])OC 10,11=10,20;12,13=11,12;20,21=21
2425

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('19\tsigma\t6\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][C:20](=[O:21])OC.CCOC(=C)[O-]>>[H:10][C:20]([CH2+:11])([O-:21])OC.CCOC(=C)[O-] 10,11=10,20;20,21=21
2425

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C[CH2:11][O:10]C(=O)C[C@:20](C)([O-])[O:21]C>>C[CH2+:11].C[C@:20]1(CC(=O)[O:10]1)[O-].C[O-:21] 10,11=10,20;20,21=21
2428

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tpi\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
π_C=O > σ^*_C-O CCO[C:10](=[O:11])C[C@:20](C)([O-])[O:21]C>>CCO[C:10]1(C[C@@:20]1(C)[O-])[O+:11].C[O-:21] 10,11=10,20;20,21=21
2428

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O CC[O-:10].CC[O:21][C:20](=O)CC(=O)C.[Na+]>>CC[O-:21].CC[O:10][C:20](=O)CC(=O)C.[Na+] 10=20;20,21=21
2431

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]COC(=O)CC(=O)C.CC[O-:10].[Na+]>>[H-:21].CC[O:10][CH2:20]COC(=O)CC(=O)C.[Na+] 10=20;20,21=21
2431

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t27\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C)[O-:10].CCOC(=O)CC(=O)C.[Na+]>>[H-:21].CCOC(=O)CC(=O)C.C[CH:20]=[O:10].[Na+] 10=20;20,21=21
2431

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C(=O)CC(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)CC(=O)[CH2-:21].[Na+] 10=20;20,21=21
2431

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](C)OC(=O)CC(=O)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH-:21]OC(=O)CC(=O)C.[Na+] 10=20;20,21=21
2431

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:11](=[O:10])C)[C:22](=[O:23])OCC.CC[O-].[Na+]>>[H:20][O:10][C+:11](C)[CH:21]=[C:22]([O-:23])OCC.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2431

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])[O:10][CH2:11]C.CC[O-].[Na+]>>[H:20][O:10][C:22](=[CH:21]C(=O)C)[O-:23].C[CH2+:11].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2431

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])O[CH2:10][CH3:11].CC[O-].[Na+]>>[H:20][CH2:10]O[C:22](=[CH:21]C(=O)C)[O-:23].[CH3+:11].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2431

---

[H:21][C:11]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6](=[O:7])[O:8][C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('27\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C)[O-].[H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.[Na+]>>[H:20][H:10].CCOC(=O)[CH:21]=[C:22](C)[O-:23].C[CH+:11][O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2434

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tpi\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].CCOC(=O)C[C:20](=[O:21])C.[Na+]>>CCOC(=O)C[C:20](C)([O-:21])[O:10]CC.[Na+] 10=20;20,21=21
2436

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CCOC(=O)C[C:21](=O)[CH3:20].[Na+]>>CC[O:10][CH3:20].CCOC(=O)C[C-:21]=O.[Na+] 10=20;20,21=21
2436

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC[O-:10].CC[O:20][C:21](=O)CC(=O)C.[Na+]>>CC[O:20][O:10]CC.CC(=O)C[C-:21]=O.[Na+] 10=20;20,21=21
2436

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O CC[O-:10].C[CH2:20][O:21]C(=O)CC(=O)C.[Na+]>>C[CH2:20][O:10]CC.CC(=O)CC(=O)[O-:21].[Na+] 10=20;20,21=21
2436

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](C)[O-:10].CCOC(=O)CC(=O)C.[Na+]>>[H:20][O:10][CH-:21]C.CCOC(=O)CC(=O)C.[Na+] 10=20;20,21=21
2436

---

[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('24\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[Na+]>>[H:20][H:10].CCO[C:22](=[CH:21]C(=O)C)[O-:23].[CH2+:11]C[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2436

---

[H:10016][C:10008]([H:10017])([H:10018])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10015])[C:10001](=[O:10002])[O:10009][C:10010]([H:10019])([H:10020])[C:10011]([H:10021])([H:10022])[H:10023].[H:16][C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:15])[C:1](=[O:2])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5].[Na+:14]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)CC(=O)C.[Na+]>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-].CCO[C:11](=[O:10])[CH2:12][C:13](=O)C.[Na+]>>[H:20][O:10][C:11](=[CH2:12])OCC.CC[O-].CCO[C:22](=[CH:21]C(=O)C)[O-:23].C[C+:13]=O.[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
2438

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t1\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[CH2:20][C@@:21](C)([O-:10])OC>>CCOC(=O)[CH2:20][O:10][C@-:21](C)OC 10=20;20,21=21
2441

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t5\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([O-:10])OC>>CC[O-:21].C[C@@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_O-C C[CH2:21][O:20][C@@](C)([O-:10])OC>>C[CH2-:21].C[C@@]1([O:20][O:10]1)OC 10=20;20,21=21
2444

---

[H:10009][C:10004]([H:10010])([H:10011])[C:10005]([H:10012])([H:10013])[O:10003][C@@:10001]([C:10006]([H:10014])([H:10015])[H:10016])([O-:10002])[O:10007][C:10008]([H:10017])([H:10018])[H:10019].[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-O CCO[C@@](C)([O-])OC.CC[O:21][C@@:20](C)([O-:10])OC>>CC[O-:21].CCO[C@@](C)([O-])OC.C[C@@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_O-C CCO[C@@:21](C)([O-:20])OC.CCO[C@@](C)([O-:10])OC>>CCO[C@@-:21](C)OC.CCO[C@](C)(OC)[O:10][O-:20] 10=20;20,21=21
2445

---

[H:4][C:3]([H:14])([H:15])[C:1](=[O:2])[N:6]([C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[H:20])[C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[H:25].[H:26][C:11]([H:27])([H:28])[C:12]([H:29])([H:30])[O-:5].[Na+:13]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t12\t2; 11\tsigma\t26\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])N(CC)CC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCN(CC)[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].CCN(CC)C(=O)C.[Na+]>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].CCN(CC)C(=O)C.[Na+] 10=20;20,21=21,22;22,23=23
2449

---

[H:4][C:3]([H:14])([H:15])[C:1](=[O:2])[N:6]([C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[H:20])[C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[H:25].[H:26][C:11]([H:27])([H:28])[C:12]([H:29])([H:30])[O-:5].[Na+:13]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t29\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])N(CC)CC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCN(CC)[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C)[O-:10].CCN(CC)C(=O)C.[Na+]>>[H-:21].CCN(CC)C(=O)C.C[CH:20]=[O:10].[Na+] 10=20;20,21=21
2449

---

[H:4][C:3]([H:14])([H:15])[C:1](=[O:2])[N:6]([C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[H:20])[C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[H:25].[H:26][C:11]([H:27])([H:28])[C:12]([H:29])([H:30])[O-:5].[Na+:13]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])N(CC)CC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCN(CC)[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]CN(CC)[C:22](=[O:23])[CH2:21][H:20].CC[O-].[Na+]>>[H:20][H:10].CCN(C[CH2+:11])[C:22](=[CH2:21])[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2449

---

[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[N:6]([H:14])[C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[H:19].[H:20][C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])NCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCN[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C(=O)NCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCNC(=O)[CH2-:21].[Na+] 10=20;20,21=21
2452

---

[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[N:6]([H:14])[C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[H:19].[H:20][C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t20\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])NCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCN[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C[O-:10].CCNC(=O)C.[Na+]>>[H-:21].CCNC(=O)C.[CH2:20]1C[O:10]1.[Na+] 10=20;20,21=21
2452

---

[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[N:6]([H:14])[C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[H:19].[H:20][C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t10\t2; 9\tsigma\t20\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])NCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCN[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].CCNC(=O)C.[Na+]>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].CCNC(=O)C.[Na+] 10=20;20,21=21,22;22,23=23
2452

---

[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[N:6]([H:14])[C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[H:19].[H:20][C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])NCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCN[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])N[CH2:10][CH3:11].CC[O-].[Na+]>>[H:20][CH2:10]N[C:22](=[CH2:21])[O-:23].[CH3+:11].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
2452

---

[H:11][C:1]([H:12])([H:13])[C:3]([H:4])([H:10])[C:2]#[N:6].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5].[Na+:9]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '17\tsigma\t8\t2')
n_O > σ^*_H-C [H:20][CH:21](C)C#N.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH-:21]C#N.[Na+] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[O-:10].CCC#N.[Na+]>>[H:20][O:10][CH-:21]C.CCC#N.[Na+] 10=20;20,21=21
2455

---

[H:11][C:1]([H:12])([H:13])[C:3]([H:4])([H:10])[C:2]#[N:6].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5].[Na+:9]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('8\tsigma\t7\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C)C#N.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH-:21]C#N.[Na+] 10=20;20,21=21
σ_C-C > σ^*_H-C [H:20][CH:21](C)C#N.[CH3:11][CH2:10][O-].[Na+]>>[H:20][CH2:10][O-].[CH3+:11].C[CH-:21]C#N.[Na+] 10,11=10,20;20,21=21
2455

---

[H:10011][C:10001]([H:10012])([H:10013])[C:10003]([H:10004])([H:10010])[C:10002]#[N:10006].[H:11][C:1]([H:12])([H:13])[C:3]([H:4])([H:10])[C:2]#[N:6].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5].[Na+:9]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10006\tpi\t10002\t2; 10003\tsigma\t10001\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C)C#N.CCC#N.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCC#N.C[CH-:21]C#N.[Na+] 10=20;20,21=21
σ_C-C > π_N#C > σ^*_H-C [H:20][CH:21](C)C#N.[CH3:13][CH2:12][C:11]#[N:10].CC[O-].[Na+]>>[H:20][N:10]=[C:11]=[CH2:12].[CH3+:13].CC[O-].C[CH-:21]C#N.[Na+] 10,11=10,20;12,13=11,12;20,21=21
2457

---

[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[Cl:7].[H:8][C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[O:5][H:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t14\t2')
n_O > π^*_C=O CC[OH:10].C[C:20](=[O:21])Cl>>CC[OH+:10][C:20](C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=O)Cl.CC[OH:10]>>[H-:21].CC[OH+:10][CH2:20]C(=O)Cl 10=20;20,21=21
2458

---

[H:10014][C:10006]([H:10015])([H:10016])[C:10001](=[O:10002])[Cl:10007].[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[Cl:7].[H:8][C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[O:5][H:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10007\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[OH:10].CC(=O)Cl.C[C:20](=[O:21])Cl>>CC[OH+:10][C:20](C)([O-:21])Cl.CC(=O)Cl 10=20;20,21=21
σ_C-Cl > π^*_C=O CCO.C[C:10](=O)[Cl:11].C[C:20](=[O:21])Cl>>CCO.C[C:10](=O)[C:20](C)([O-:21])Cl.[Cl+:11] 10,11=10,20;20,21=21
2460

---

[H:12][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[O@@+:1]([H:2])[C@:6]([C:7]([H:15])([H:16])[H:17])([O-:8])[Cl:9].[H:18][O:3][H:19]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@](C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C)([O-])Cl 10=20;20,21=21
n_O > σ^*_O-C C[CH2:21][O@@H+:20][C@](C)([O-])Cl.[OH2:10]>>C[CH2-:21].C[C@]([O-])([O@@H+:20][OH2+:10])Cl 10=20;20,21=21
2461

---

[H:12][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[O@@+:1]([H:2])[C@:6]([C:7]([H:15])([H:16])[H:17])([O-:8])[Cl:9].[H:18][O:3][H:19]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@](C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C)([O-])Cl 10=20;20,21=21
n_O > σ^*_C-C CC[O@@H+][C@:21]([CH3:20])([O-])Cl.[OH2:10]>>CC[O@@H+][C@-:21]([O-])Cl.[CH3:20][OH2+:10] 10=20;20,21=21
2461

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > σ^*_C-Cl CCO[C@:20](C)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-O C[CH2:20][O:21][C@](C)([O-:10])Cl>>C[CH2:20][O:10][C@@](C)([O-:21])Cl 10=20;20,21=21
2464

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t7\t2; 1\tsigma\t6\t2')
n_O > σ^*_C-Cl CCO[C@:20](C)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@:22]([O-:10])([O:23]CC)Cl>>[H:20][O:10][C@@:22](=[CH2:21])Cl.CC[O-:23] 10=20;20,21=21,22;22,23=23
2464

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t1\t2')
n_O > σ^*_C-Cl CCO[C@:20](C)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@:21]([CH3:20])([O-:10])Cl>>CCO[C@-:21]([O:10][CH3:20])Cl 10=20;20,21=21
2464

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@:20](C)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH2:11][C@:20]([O-])(OCC)[Cl:21]>>[H:10][C@:20]([CH2+:11])([O-])OCC.[Cl-:21] 10,11=10,20;20,21=21
2464

---

[H:12][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[O@+:1]([H:2])[C@:6]([C:7]([H:15])([H:16])[H:17])([O-:8])[Cl:9].[H:18][O:3][H:19]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '15\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C)([O-])Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@]([O-])([O@@H+]CC)Cl.[OH2:10]>>[H:20][OH2+:10].CC[O@H+][C@]([CH2-:21])([O-])Cl 10=20;20,21=21
2467

---

[H:12][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[O@@+:1]([H:2])[C@@:6]([C:7]([H:15])([H:16])[H:17])([O-:8])[Cl:9].[H:18][O:3][H:19]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t4\t2; 1\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C)([O-])Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH:21](C)[O@@H+:22][C@@:23](C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[CH:21]=[OH+:22].C[C@@-:23]([O-])Cl 10=20;20,21=21,22;22,23=23
2470

---

[H:12][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[O@@+:1]([H:2])[C@@:6]([C:7]([H:15])([H:16])[H:17])([O-:8])[Cl:9].[H:18][O:3][H:19]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '15\tsigma\t7\t2; 6\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C)([O-])Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@@:22]([O-:23])([O@H+]CC)Cl.[OH2:10]>>[H:20][OH2+:10].CC[O@@H+][C@@:22](=[CH2:21])Cl.[O-2:23] 10=20;20,21=21,22;22,23=23
2470

---

[H:10012][C:10005]([H:10013])([H:10014])[C:10004]([H:10010])([H:10011])[O@@+:10001]([H:10002])[C@@:10006]([C:10007]([H:10015])([H:10016])[H:10017])([O-:10008])[Cl:10009].[H:12][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[O@@+:1]([H:2])[C@@:6]([C:7]([H:15])([H:16])[H:17])([O-:8])[Cl:9].[H:18][O:3][H:19]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C)([O-])Cl.CC[O@@H+][C@@](C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O@@H+][C@@](C)([O-])Cl.CC[O:21][C@@](C)([O-])Cl 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O@+:11](CC)[C@@](C)([O-])Cl.[H:20][O@+:21](CC)[C@@](C)([O-])Cl.O>>[H:10][H:20].CC[O:21][C@@](C)([O-])Cl.CC[O+2:11][C@@](C)([O-])Cl.O 10,11=10,20;20,21=21
2472

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t5\t2; 6\tsigma\t1\t2')
n_O > σ^*_C-Cl CCO[C@@:20](C)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH:21](C)[O:22][C@@:23](C)([O-:10])Cl>>[H:20][O:10][C@-:23](C)Cl.C[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
2473

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t7\t2')
n_O > σ^*_C-Cl CCO[C@@:20](C)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@:20]([CH3:21])([O-:10])Cl>>[CH3-:21].CCO[C@@:20](=[O:10])Cl 10=20;20,21=21
2473

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@:20](C)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
σ_O-C > σ^*_C-Cl C[CH2:11][O:10][C@@:20](C)([O-])[Cl:21]>>C[CH2+:11].C[C@@:20](=[O:10])[O-].[Cl-:21] 10,11=10,20;20,21=21
2473

---

[H:12][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[O@+:1]([H:2])[C@@:6]([C:7]([H:15])([H:16])[H:17])([O-:8])[Cl:9].[H:18][O:3][H:19]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@@](C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C)([O-])Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21](CC)[C@@:11]([CH3:10])([O-])Cl.O>>[H:20][CH3:10].CC[O:21][C@@+:11]([O-])Cl.O 10,11=10,20;20,21=21
2476

---

[H:10012][C:10005]([H:10013])([H:10014])[C:10004]([H:10010])([H:10011])[O@+:10001]([H:10002])[C@@:10006]([C:10007]([H:10015])([H:10016])[H:10017])([O-:10008])[Cl:10009].[H:12][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[O@+:1]([H:2])[C@@:6]([C:7]([H:15])([H:16])[H:17])([O-:8])[Cl:9].[H:18][O:3][H:19]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@@](C)([O-])Cl.CC[O@H+][C@@](C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O@H+][C@@](C)([O-])Cl.CC[O:21][C@@](C)([O-])Cl 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@@](C)([O-])Cl.CC[O@H+:10][C@@](C)([O-])Cl.O>>[H][O@@+2:10]([H:20])(CC)[C@@](C)([O-])Cl.CC[O:21][C@@](C)([O-])Cl.O 10=20;20,21=21
2478

---

[H:17][C:5]([H:18])([H:19])[C:6](=[O:8])[O:9][C:1](=[O:2])[C:10]([H:20])([H:21])[H:22].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O:7][H:16]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '6\tsigma\t9\t2')
n_O > π^*_C=O CC[OH:10].CC(=O)O[C:20](=[O:21])C>>CC[OH+:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-O CC[OH:10].C[C:20](=O)[O:21]C(=O)C>>CC[OH+:10][C:20](=O)C.CC(=O)[O-:21] 10=20;20,21=21
2479

---

[H:17][C:5]([H:18])([H:19])[C:6](=[O:8])[O:9][C:1](=[O:2])[C:10]([H:20])([H:21])[H:22].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O:7][H:16]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t20\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[OH:10].CC(=O)O[C:20](=[O:21])C>>CC[OH+:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10][C:20](=[O:21])OC(=O)C.CCO>>[H+:11].CCO.CC(=O)O[C:20](=[CH2:10])[O-:21] 10,11=10,20;20,21=21
2479

---

[H:10017][C:10005]([H:10018])([H:10019])[C:10006](=[O:10008])[O:10009][C:10001](=[O:10002])[C:10010]([H:10020])([H:10021])[H:10022].[H:17][C:5]([H:18])([H:19])[C:6](=[O:8])[O:9][C:1](=[O:2])[C:10]([H:20])([H:21])[H:22].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O:7][H:16]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[OH:10].CC(=O)OC(=O)C.CC(=O)O[C:20](=[O:21])C>>CC[OH+:10][C:20](C)([O-:21])OC(=O)C.CC(=O)OC(=O)C 10=20;20,21=21
n_O > π^*_C=O CCO.CC(=O)OC(=[O:10])C.CC(=O)O[C:20](=[O:21])C>>CCO.CC(=O)OC(=[O+:10][C:20](C)([O-:21])OC(=O)C)C 10=20;20,21=21
2481

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:24][O:3][H:25]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@]([O-])([O@H+]CC)OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O@@H+][C@]([CH2-:21])([O-])OC(=O)C 10=20;20,21=21
2482

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][CH2:10]O[C@:20](C)([O-])[O:21]C(=O)C>>[CH3+:11].CC(=O)[O-:21].C[C@@:20]1([CH2:10]O1)[O-] 10,11=10,20;20,21=21
2485

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C)O[C@:20](C)([O-])[O:21]C(=O)C>>[H+:11].C[CH:10]1[C@:20](O1)(C)[O-].CC(=O)[O-:21] 10,11=10,20;20,21=21
2485

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
π_O=C > σ^*_C-O CCO[C@:20](C)([O-])[O:21][C:11](=[O:10])C>>CCO[C@@:20](C)([O-])[O:10][C+:11](C)[O-:21] 10,11=10,20;20,21=21
2485

---

[H:10019][C:10010]([H:10020])([H:10021])[C:10008](=[O:10009])[O:10003][C@@:10001]([C:10007]([H:10016])([H:10017])[H:10018])([O-:10002])[O:10006][C:10005]([H:10014])([H:10015])[C:10004]([H:10011])([H:10012])[H:10013].[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10007\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](C)([O-])OC(=O)C.CCO[C@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C.CCO[C@](C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CCO[C@:10]([CH3:11])([O-])OC(=O)C.CCO[C@:20](C)([O-])[O:21]C(=O)C>>[CH3+:11].CCO[C@:20](C)([C@:10]([O-])(OCC)OC(=O)C)[O-].CC(=O)[O-:21] 10,11=10,20;20,21=21
2487

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O@@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:24][O:3][H:25]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20][O@H+][C@](C)([O-])OC(=O)C.[OH2:10]>>[CH3-:21].CC(=O)O[C@@](C)([O-])[O@@H+][CH2:20][OH2+:10] 10=20;20,21=21
2491

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O@@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:24][O:3][H:25]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-O CC[O@H+:21][C@:20](C)([O-])OC(=O)C.[OH2:10]>>CC[OH:21].CC(=O)O[C@@:20](C)([OH2+:10])[O-] 10=20;20,21=21
2491

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O@@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:24][O:3][H:25]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C CC[O@H+][C@:21]([CH3:20])([O-])OC(=O)C.[OH2:10]>>CC[O@H+][C@-:21]([O-])OC(=O)C.[CH3:20][OH2+:10] 10=20;20,21=21
2491

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O@@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:24][O:3][H:25]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_O-C CC[O@H+][C@:21](C)([O-:20])OC(=O)C.[OH2:10]>>CC[O@H+][C@-:21](C)OC(=O)C.[OH2+:10][O-:20] 10=20;20,21=21
2491

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O@@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:24][O:3][H:25]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tpi\t11\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > π^*_C=O CC[O@H+][C@](C)([O-])O[C:20](=[O:21])C.[OH2:10]>>CC[O@H+][C@](C)([O-])O[C:20](C)([OH2+:10])[O-:21] 10=20;20,21=21
2491

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O@@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:24][O:3][H:25]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=O)O[C@@](C)([O-])[O@@H+]CC.[OH2:10]>>[H-:21].CC[O@H+][C@](C)([O-])OC(=O)[CH2:20][OH2+:10] 10=20;20,21=21
2491

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O@@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:24][O:3][H:25]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)O[C@@](C)([O-])[O@@H+]CC.[OH2:10]>>[H:20][OH2+:10].CC[O@H+][C@](C)([O-])OC(=O)[CH2-:21] 10=20;20,21=21
2491

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O@@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:24][O:3][H:25]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])O[C:10](=O)[CH3:11].O>>[H:20][C:10](=O)O[C@@](C)([O-])[O:21]CC.[CH3+:11].O 10,11=10,20;20,21=21
2491

---

[H:10021][C:10012]([H:10022])([H:10023])[C:10010](=[O:10011])[O:10009][C@@:10006]([C:10007]([H:10018])([H:10019])[H:10020])([O-:10008])[O@@+:10001]([H:10002])[C:10004]([H:10013])([H:10014])[C:10005]([H:10015])([H:10016])[H:10017].[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O@@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:24][O:3][H:25]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10004\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)C.CC[O@H+][C@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O@H+][C@](C)([O-])OC(=O)C.CC[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)C.C[CH2:11][O@H+:10][C@](C)([O-])OC(=O)C.O>>[H][O@+:10]([H:20])[C@](C)([O-])OC(=O)C.C[CH2+:11].CC[O:21][C@](C)([O-])OC(=O)C.O 10,11=10,20;20,21=21
2493

---

[H:10021][C:10012]([H:10022])([H:10023])[C:10010](=[O:10011])[O:10009][C@@:10006]([C:10007]([H:10018])([H:10019])[H:10020])([O-:10008])[O@@+:10001]([H:10002])[C:10004]([H:10013])([H:10014])[C:10005]([H:10015])([H:10016])[H:10017].[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O@@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:24][O:3][H:25]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)C.CC[O@H+][C@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O@H+][C@](C)([O-])OC(=O)C.CC[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)C.CC[O@H+:10][C@](C)([O-])OC(=O)C.O>>[H][O@@+2:10]([H:20])(CC)[C@](C)([O-])OC(=O)C.CC[O:21][C@](C)([O-])OC(=O)C.O 10=20;20,21=21
2493

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:24][O:3][H:25]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O@+:21]([CH2:22][CH3:23])[C@@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].[CH3-:23].CC(=O)O[C@](C)([O-])[O+:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
2494

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:24][O:3][H:25]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21][O@@H+][C@@](C)([O-])OC(=O)C.[OH2:10]>>CC(=O)O[C@](C)([O-])[O@H+][CH2-:21].[CH3:20][OH2+:10] 10=20;20,21=21
2494

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:24][O:3][H:25]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-O CC[O@@H+:21][C@@:20](C)([O-])OC(=O)C.[OH2:10]>>CC[OH:21].CC(=O)O[C@:20](C)([OH2+:10])[O-] 10=20;20,21=21
2494

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:10024][O:10003][H:10025].[H:24][O:3][H:25]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10003\tsigma\t10024\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C)([O-])OC(=O)C.O.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C)([O-])OC(=O)C.O 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH:20].CC[O@@H+][C@@](C)([O-])OC(=O)C.[OH2:10]>>[H-:21].CC[O@@H+][C@@](C)([O-])OC(=O)C.[OH2+:10][OH:20] 10=20;20,21=21
2495

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t14\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O[C@@](C)([O-:10])OC(=O)C>>[H-:21].C[CH:20]1[O:10][C@@](O1)(C)OC(=O)C 10=20;20,21=21
2497

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t8\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@](C)([O-:10])O[C:21](=O)[CH3:20]>>CCO[C@@](C)([O:10][CH3:20])O[C-:21]=O 10=20;20,21=21
2497

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2; 10\tsigma\t19\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-O [H:13][CH2:12][C:11](=[O:10])[O:21][C@:20](C)([O-])OCC>>[H+:13].CCO[C@:20](C)([O-])[O:10][C:11](=[CH2:12])[O-:21] 10,11=10,20;12,13=11,12;20,21=21
2497

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@@:20]([O-])(OCC)[O:21]C(=O)C>>[H:10][C@@:20]([CH2+:11])([O-])OCC.CC(=O)[O-:21] 10,11=10,20;20,21=21
2497

---

[H:10019][C:10010]([H:10020])([H:10021])[C:10008](=[O:10009])[O:10003][C@:10001]([C:10007]([H:10016])([H:10017])[H:10018])([O-:10002])[O:10006][C:10005]([H:10014])([H:10015])[C:10004]([H:10011])([H:10012])[H:10013].[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10007\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](C)([O-])OC(=O)C.CCO[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C.CCO[C@@](C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CCO[C@@:10]([CH3:11])([O-])OC(=O)C.CCO[C@@:20](C)([O-])[O:21]C(=O)C>>[CH3+:11].CCO[C@@:20](C)([C@@:10]([O-])(OCC)OC(=O)C)[O-].CC(=O)[O-:21] 10,11=10,20;20,21=21
2499

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O@@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:24][O:3][H:25]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '15\tsigma\t5\t2; 4\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])[O@H+][C@@](C)([O-])OC(=O)C.[OH2:10]>>[H-:23].[H:20][OH2+:10].CC(=O)O[C@](C)([O-])[O@@H+][CH:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
2500

---

[H:13][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[N+:1]([H:2])([H:10])[C@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[O-:9].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t6\t2; 1\tsigma\t2\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@H](C)[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@H](C)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_N-H [H:20][C@:21](C)([NH+:22]([H:23])CC)[O-].[OH2:10]>>[H-:23].[H:20][OH2+:10].CC[NH+:22]=[C@:21](C)[O-] 10=20;20,21=21,22;22,23=23
2506

---

[H:13][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[N+:1]([H:2])([H:10])[C@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[O-:9].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@H](C)[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@H](C)[O-] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21](CC)[C@H:11]([CH3:10])[O-].O>>[H:20][CH3:10].CC[NH:21][C@@H+:11][O-].O 10,11=10,20;20,21=21
2506

---

[H:10013][C:10005]([H:10014])([H:10015])[C:10004]([H:10011])([H:10012])[N+:10001]([H:10002])([H:10010])[C@:10006]([H:10007])([C:10008]([H:10016])([H:10017])[H:10018])[O-:10009].[H:13][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[N+:1]([H:2])([H:10])[C@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[O-:9].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@H](C)[O-].CC[NH2+][C@H](C)[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH2+][C@H](C)[O-].CC[NH:21][C@H](C)[O-] 10=20;20,21=21
σ_N-H > σ^*_H-N [H:11][NH+:10](CC)[C@H](C)[O-].[H:20][NH+:21](CC)[C@H](C)[O-].O>>[H+:11].[H:20][NH+:10](CC)[C@H](C)[O-].CC[NH:21][C@H](C)[O-].O 10,11=10,20;20,21=21
2508

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[N:6]([H:17])[C@:7]([H:8])([C:9]([H:18])([H:19])[H:20])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)NCC.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-O [H:20][OH2+:21].CC[NH:10][C@H](C)[O-]>>[H:20][NH+:10](CC)[C@H](C)[O-].[OH2:21] 10=20;20,21=21
2509

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[N:6]([H:17])[C@:7]([H:8])([C:9]([H:18])([H:19])[H:20])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tsigma\t2\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)NCC.[OH2:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH2+:21].CCN[C@H:10](C)[O-:11]>>[H][C@@:10]([H:20])(C)NCC.[OH2:21].[O:11] 10,11=10,20;20,21=21
2509

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[N:6]([H:17])[C@:7]([H:8])([C:9]([H:18])([H:19])[H:20])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('15\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)NCC.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)N[C@H](C)[O-].[H:20][OH2+:21]>>[H:10][H:20].C[CH+:11]N[C@H](C)[O-].[OH2:21] 10,11=10,20;20,21=21
2509

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[N:6]([H:17])[C@:7]([H:8])([C:9]([H:18])([H:19])[H:20])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('18\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)NCC.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@@H](NCC)[O-].[H:20][OH2+:21]>>[H:10][H:20].CCN[C@H]([CH2+:11])[O-].[OH2:21] 10,11=10,20;20,21=21
2509

---

[H:12][C:1]([H:13])([H:14])[C:2]([H:15])([H:16])[N:6]([H:17])[C@:7]([H:8])([C:9]([H:18])([H:19])[H:20])[O:3][H:21].[H:4][O+:5]([H:10])[H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '15\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN[C@H](C)[OH:10]>>[H:20][OH+:10][C@@H](C)NCC.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)N[C@H](C)[OH:10].[OH3+]>>[H:20][OH+:10][C@@H](C)N[CH-:21]C.[OH3+] 10=20;20,21=21
2512

---

[H:12][C:1]([H:13])([H:14])[C:2]([H:15])([H:16])[N:6]([H:17])[C@:7]([H:8])([C:9]([H:18])([H:19])[H:20])[O:3][H:21].[H:4][O+:5]([H:10])[H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t1\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN[C@H](C)[OH:10]>>[H:20][OH+:10][C@@H](C)NCC.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:11][CH2:10]N[C@H](C)O>>[H:20][CH2:10]N[C@H](C)O.[CH3+:11].[OH2:21] 10,11=10,20;20,21=21
2512

---

[H:12][C:1]([H:13])([H:14])[C:2]([H:15])([H:16])[N:6]([H:17])[C@:7]([H:8])([C:9]([H:18])([H:19])[H:20])[O:3][H:21].[H:4][O+:5]([H:10])[H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t3\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN[C@H](C)[OH:10]>>[H:20][OH+:10][C@@H](C)NCC.[OH2:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH2+:21].CCN[C@H:10](C)[OH:11]>>[H][C@@:10]([H:20])(C)NCC.[OH2:21].[OH+:11] 10,11=10,20;20,21=21
2512

---

[H:12][C:1]([H:13])([H:14])[C:2]([H:15])([H:16])[N:6]([H:17])[C@:7]([H:8])([C:9]([H:18])([H:19])[H:20])[O:3][H:21].[H:4][O+:5]([H:10])[H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('15\tsigma\t2\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN[C@H](C)[OH:10]>>[H:20][OH+:10][C@@H](C)NCC.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)N[C@H](C)O.[H:20][OH2+:21]>>[H:10][H:20].C[CH+:11]N[C@H](C)O.[OH2:21] 10,11=10,20;20,21=21
2512

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[N:1]([H:13])[C@:2]([H:6])([C:7]([H:14])([H:15])[H:16])[O+:3]([H:17])[H:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '2\tsigma\t6\t2')
n_N > σ^*_C-O CC[NH:10][C@H:20](C)[OH2+:21]>>CC[NH+:10]=[C@@H:20]C.[OH2:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][C@:20](C)([NH:10]CC)[OH2+]>>[H-:21].CC[NH+:10]=[C@:20](C)[OH2+] 10=20;20,21=21
2515

---

[H:10008][C:10004]([H:10009])([H:10010])[C:10005]([H:10011])([H:10012])[N:10001]([H:10013])[C@:10002]([H:10006])([C:10007]([H:10014])([H:10015])[H:10016])[O+:10003]([H:10017])[H:10018].[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[N:1]([H:13])[C@:2]([H:6])([C:7]([H:14])([H:15])[H:16])[O+:3]([H:17])[H:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '10006\tsigma\t10002\t2; 10001\tsigma\t10005\t2')
n_N > σ^*_C-O CCN[C@H](C)[OH2+].CC[NH:10][C@H:20](C)[OH2+:21]>>CCN[C@H](C)[OH2+].CC[NH+:10]=[C@@H:20]C.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-C [H:20][C@:21](C)([NH:22][CH2:23]C)[OH2+].CC[NH:10][C@H](C)[OH2+]>>[H:20][NH+:10](CC)[C@H](C)[OH2+].C[CH2-:23].C[C@@:21](=[NH:22])[OH2+] 10=20;20,21=21,22;22,23=23
2516

---

[H:10008][C:10004]([H:10009])([H:10010])[C:10005]([H:10011])([H:10012])[N:10001]([H:10013])[C@:10002]([H:10006])([C:10007]([H:10014])([H:10015])[H:10016])[O+:10003]([H:10017])[H:10018].[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[N:1]([H:13])[C@:2]([H:6])([C:7]([H:14])([H:15])[H:16])[O+:3]([H:17])[H:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('10002\tsigma\t10006\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O CCN[C@H](C)[OH2+].CC[NH:10][C@H:20](C)[OH2+:21]>>CCN[C@H](C)[OH2+].CC[NH+:10]=[C@@H:20]C.[OH2:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][C@:10](C)(NCC)[OH2+].CCN[C@H:20](C)[OH2+:21]>>[H+:11].CCN[C@@H:20](C)[C@:10](C)(NCC)[OH2+].[OH2:21] 10,11=10,20;20,21=21
2517

---

[H:13][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[N+:1]([H:2])([H:10])[C@@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[O-:9].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t8\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@H](C)[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@H](C)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@:22]([H:23])([NH2+]CC)[O-].[OH2:10]>>[H-:23].[H:20][OH2+:10].CC[NH2+][C@@:22](=[CH2:21])[O-] 10=20;20,21=21,22;22,23=23
2521

---

[H:13][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[N+:1]([H:2])([H:10])[C@@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[O-:9].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@H](C)[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@H](C)[O-] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[NH2+][C@@H](C)[O-].[OH2:10]>>[H:20][OH2+:10].C[C@H]([NH2+]C[CH2-:21])[O-] 10=20;20,21=21
2521

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[N:6]([H:17])[C@@:7]([H:8])([C:9]([H:18])([H:19])[H:20])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)NCC.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-N CC[NH:21][C@@H:20](C)[O-:10].[OH3+]>>CC[NH-:21].C[C@@H:20]=[O:10].[OH3+] 10=20;20,21=21
2524

---

[H:12][C:1]([H:13])([H:14])[C:2]([H:15])([H:16])[N:6]([H:17])[C@@:7]([H:8])([C:9]([H:18])([H:19])[H:20])[O:3][H:21].[H:4][O+:5]([H:10])[H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '18\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN[C@@H](C)[OH:10]>>[H:20][OH+:10][C@H](C)NCC.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@H](NCC)[OH:10].[OH3+]>>[H:20][OH+:10][C@H]([CH2-:21])NCC.[OH3+] 10=20;20,21=21
2527

---

[H:12][C:1]([H:13])([H:14])[C:2]([H:15])([H:16])[N:6]([H:17])[C@@:7]([H:8])([C:9]([H:18])([H:19])[H:20])[O:3][H:21].[H:4][O+:5]([H:10])[H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('9\tsigma\t7\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN[C@@H](C)[OH:10]>>[H:20][OH+:10][C@H](C)NCC.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CCN[C@@H:11]([CH3:10])O>>[H:20][CH3:10].CCN[C@H+:11]O.[OH2:21] 10,11=10,20;20,21=21
2527

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[N:1]([H:13])[C@@:2]([H:6])([C:7]([H:14])([H:15])[H:16])[O+:3]([H:17])[H:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('7\tsigma\t14\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O CC[NH:10][C@@H:20](C)[OH2+:21]>>CC[NH+:10]=[C@H:20]C.[OH2:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10][C@H:20](NCC)[OH2+:21]>>[H+:11].CCN[C@H:20]=[CH2:10].[OH2:21] 10,11=10,20;20,21=21
2530

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[N:1]([H:13])[C@@:2]([H:6])([C:7]([H:14])([H:15])[H:16])[O+:3]([H:17])[H:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('11\tsigma\t5\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O CC[NH:10][C@@H:20](C)[OH2+:21]>>CC[NH+:10]=[C@H:20]C.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C)N[C@@H:20](C)[OH2+:21]>>[H][C@:20]([H:10])(C)N[CH+:11]C.[OH2:21] 10,11=10,20;20,21=21
2530

---

[H:10008][C:10004]([H:10009])([H:10010])[C:10005]([H:10011])([H:10012])[N:10001]([H:10013])[C@@:10002]([H:10006])([C:10007]([H:10014])([H:10015])[H:10016])[O+:10003]([H:10017])[H:10018].[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[N:1]([H:13])[C@@:2]([H:6])([C:7]([H:14])([H:15])[H:16])[O+:3]([H:17])[H:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '10001\tsigma\t10013\t2')
n_N > σ^*_C-O CCN[C@@H](C)[OH2+].CC[NH:10][C@@H:20](C)[OH2+:21]>>CCN[C@@H](C)[OH2+].CC[NH+:10]=[C@H:20]C.[OH2:21] 10=20;20,21=21
n_N > σ^*_N-H [H:21][N:20](CC)[C@@H](C)[OH2+].CC[NH:10][C@@H](C)[OH2+]>>[H-:21].CC[NH+:10]([C@@H](C)[OH2+])[N:20](CC)[C@@H](C)[OH2+] 10=20;20,21=21
2531

---

[H:15][C:6]([H:16])([H:17])[C:1](=[O:2])[C:7]([H:18])([H:19])[H:20].[H:8][C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[N:5]([H:13])[H:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_N > π^*_C=O CC[NH2:10].C[C:20](=[O:21])C>>CC[NH2+:10][C:20](C)(C)[O-:21] 10=20;20,21=21
n_N > σ^*_C-C CC[NH2:10].[CH3:21][C:20](=O)C>>[CH3-:21].CC[NH2+:10][C:20](=O)C 10=20;20,21=21
2533

---

[H:15][C:6]([H:16])([H:17])[C:1](=[O:2])[C:7]([H:18])([H:19])[H:20].[H:8][C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[N:5]([H:13])[H:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t4\t2')
n_N > π^*_C=O CC[NH2:10].C[C:20](=[O:21])C>>CC[NH2+:10][C:20](C)(C)[O-:21] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21](C)[NH2:10].CC(=O)C>>[H:20][NH2+:10][CH-:21]C.CC(=O)C 10=20;20,21=21
2533

---

[H:13][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[N+:1]([H:2])([H:10])[C:6]([C:7]([H:16])([H:17])[H:18])([C:8]([H:19])([H:20])[H:21])[O-:9].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t9\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C(C)(C)[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C(C)(C)[O-] 10=20;20,21=21
n_O > σ^*_C-O CC[NH2+][C:20](C)(C)[O-:21].[OH2:10]>>CC[NH2+][C:20](C)(C)[OH2+:10].[O-2:21] 10=20;20,21=21
2536

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[N:6]([H:17])[C:7]([C:8]([H:18])([H:19])[H:20])([C:9]([H:21])([H:22])[H:23])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '12\tsigma\t3\t2; 4\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCNC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)NCC.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][CH2:21][CH2:22][NH:23]C(C)(C)[O-:10].[OH3+]>>[H:20][O:10]C(C)(C)[NH-:23].[CH2:21]=[CH2:22].[OH3+] 10=20;20,21=21,22;22,23=23
2539

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[N:6]([H:17])[C:7]([C:8]([H:18])([H:19])[H:20])([C:9]([H:21])([H:22])[H:23])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCNC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)NCC.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C CCN[C:20]([CH3:21])(C)[O-:10].[OH3+]>>[CH3-:21].CCN[C:20](=[O:10])C.[OH3+] 10=20;20,21=21
2539

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[N:6]([H:17])[C:7]([C:8]([H:18])([H:19])[H:20])([C:9]([H:21])([H:22])[H:23])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '18\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCNC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)NCC.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(C)(NCC)[O-:10].[OH3+]>>[H:20][O:10]C(C)([CH2-:21])NCC.[OH3+] 10=20;20,21=21
2539

---

[H:12][C:1]([H:13])([H:14])[C:2]([H:15])([H:16])[N:6]([H:17])[C:7]([C:8]([H:18])([H:19])[H:20])([C:9]([H:21])([H:22])[H:23])[O:3][H:24].[H:4][O+:5]([H:10])[H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '1\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCNC(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)NCC.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CNC(C)(C)[OH:10].[OH3+]>>[H-:21].CC1(NC[CH2:20][OH+:10]1)C.[OH3+] 10=20;20,21=21
2542

---

[H:12][C:1]([H:13])([H:14])[C:2]([H:15])([H:16])[N:6]([H:17])[C:7]([C:8]([H:18])([H:19])[H:20])([C:9]([H:21])([H:22])[H:23])[O:3][H:24].[H:4][O+:5]([H:10])[H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('18\tsigma\t8\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCNC(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)NCC.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C(C)(NCC)O.[H:20][OH2+:21]>>[H:10][H:20].CCNC(C)([CH2+:11])O.[OH2:21] 10,11=10,20;20,21=21
2542

---

[H:12][C:1]([H:13])([H:14])[C:2]([H:15])([H:16])[N:6]([H:17])[C:7]([C:8]([H:18])([H:19])[H:20])([C:9]([H:21])([H:22])[H:23])[O:3][H:24].[H:10004][O+:10005]([H:10010])[H:10011].[H:4][O+:5]([H:10])[H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10005\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCNC(C)(C)[OH:10].[OH3+]>>[H:20][OH+:10]C(C)(C)NCC.[OH3+].[OH2:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH2+:11].[H:20][OH2+:21].CCNC(C)(C)O>>[H:10][H:20].CCNC(C)(C)O.[OH2:21].[OH2+2:11] 10,11=10,20;20,21=21
2544

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[N:1]([H:13])[C:2]([C:6]([H:14])([H:15])[H:16])([C:7]([H:17])([H:18])[H:19])[O+:3]([H:20])[H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '20\tsigma\t3\t2; 2\tsigma\t6\t2')
n_N > σ^*_C-O CC[NH:10][C:20](C)(C)[OH2+:21]>>CC[NH+:10]=[C:20](C)C.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-O > σ^*_C-C [H:20][OH+:21][C:22]([CH3:23])(C)[NH:10]CC>>[H:20][NH+:10](CC)[C:22](=[OH+:21])C.[CH3-:23] 10=20;20,21=21,22;22,23=23
2545

---

[H:9][C:5]([H:10])([H:11])[C:4](=[N+:1]([H:2])[C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[H:19])[C:6]([H:12])([H:13])[H:14].[H:20][O:3][H:21]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][N+:21](=C(C)C)CC.[OH2:10]>>[H:20][OH2+:10].CC[N:21]=C(C)C 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-C [H:20][N+:21](=[C:22]([CH3:23])C)CC.[OH2:10]>>[H:20][OH2+:10].[CH3-:23].CC[N+:21]#[C:22]C 10=20;20,21=21,22;22,23=23
2548

---

[H:9][C:5]([H:10])([H:11])[C:4](=[N+:1]([H:2])[C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[H:19])[C:6]([H:12])([H:13])[H:14].[H:20][O:3][H:21]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '17\tsigma\t8\t2')
n_O > σ^*_H-N [H:20][N+:21](=C(C)C)CC.[OH2:10]>>[H:20][OH2+:10].CC[N:21]=C(C)C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[NH+]=C(C)C.[OH2:10]>>[H:20][OH2+:10].CC(=[NH+]C[CH2-:21])C 10=20;20,21=21
2548

---

[H:9][C:5]([H:10])([H:11])[C:4](=[N+:1]([H:2])[C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[H:19])[C:6]([H:12])([H:13])[H:14].[H:20][O:3][H:21]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][N+:21](=C(C)C)CC.[OH2:10]>>[H:20][OH2+:10].CC[N:21]=C(C)C 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][N+:21](=[C:11]([CH3:10])C)CC.O>>[H:20][CH3:10].CC[N:21]=[C+:11]C.O 10,11=10,20;20,21=21
2548

---

[H:15][C:6]([H:16])([H:17])[C:1](=[O:2])[Cl:7].[H:8][C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[N:5]([H:13])[H:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t3\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[NH2:10].C[C:20](=[O:21])Cl>>CC[NH2+:10][C:20](C)([O-:21])Cl 10=20;20,21=21
σ_C-C > π^*_C=O [CH3:11][CH2:10]N.C[C:20](=[O:21])Cl>>[CH3+:11].C[C:20]([CH2:10]N)([O-:21])Cl 10,11=10,20;20,21=21
2551

---

[H:10015][C:10006]([H:10016])([H:10017])[C:10001](=[O:10002])[Cl:10007].[H:15][C:6]([H:16])([H:17])[C:1](=[O:2])[Cl:7].[H:8][C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[N:5]([H:13])[H:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10007\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[NH2:10].CC(=O)Cl.C[C:20](=[O:21])Cl>>CC[NH2+:10][C:20](C)([O-:21])Cl.CC(=O)Cl 10=20;20,21=21
σ_C-Cl > π^*_C=O CCN.C[C:10](=O)[Cl:11].C[C:20](=[O:21])Cl>>CCN.C[C:10](=O)[C:20](C)([O-:21])Cl.[Cl+:11] 10,11=10,20;20,21=21
2553

---

[H:13][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[N+:1]([H:2])([H:10])[C@:6]([C:7]([H:16])([H:17])[H:18])([O-:8])[Cl:9].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t5\t2; 4\tsigma\t11\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])[NH2+][C@](C)([O-])Cl.[OH2:10]>>[H-:23].[H:20][OH2+:10].C[C@@]([NH2+][CH:22]=[CH2:21])([O-])Cl 10=20;20,21=21,22;22,23=23
2554

---

[H:13][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[N+:1]([H:2])([H:10])[C@:6]([C:7]([H:16])([H:17])[H:18])([O-:8])[Cl:9].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t8\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])Cl 10=20;20,21=21
n_O > σ^*_C-O CC[NH2+][C@:20](C)([O-:21])Cl.[OH2:10]>>CC[NH2+][C@@:20](C)([OH2+:10])Cl.[O-2:21] 10=20;20,21=21
2554

---

[H:13][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[N+:1]([H:2])([H:10])[C@:6]([C:7]([H:16])([H:17])[H:18])([O-:8])[Cl:9].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])Cl 10=20;20,21=21
n_O > σ^*_C-C CC[NH2+][C@:21]([CH3:20])([O-])Cl.[OH2:10]>>CC[NH2+][C@-:21]([O-])Cl.[CH3:20][OH2+:10] 10=20;20,21=21
2554

---

[H:13][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[N+:1]([H:2])([H:10])[C@:6]([C:7]([H:16])([H:17])[H:18])([O-:8])[Cl:9].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])Cl 10=20;20,21=21
σ_O-C > σ^*_H-N [H:20][NH+:21](CC)[C@:11](C)([O-:10])Cl.O>>[H:20][O-:10].CC[NH:21][C@+:11](C)Cl.O 10,11=10,20;20,21=21
2554

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[N:6]([H:13])[C@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t6\t2; 5\tsigma\t11\t2')
n_O > σ^*_C-Cl CCN[C@:20](C)([O-:10])[Cl:21]>>CCN[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-H [H:23][CH:22](C)[N:21]([H:20])[C@](C)([O-:10])Cl>>[H-:23].[H:20][O:10][C@@](C)([N:21]=[CH:22]C)Cl 10=20;20,21=21,22;22,23=23
2557

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[N:6]([H:13])[C@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t5\t2; 6\tsigma\t1\t2')
n_O > σ^*_C-Cl CCN[C@:20](C)([O-:10])[Cl:21]>>CCN[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_N-C [H:20][CH:21](C)[NH:22][C@:23](C)([O-:10])Cl>>[H:20][O:10][C@@-:23](C)Cl.C[CH:21]=[NH:22] 10=20;20,21=21,22;22,23=23
2557

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[N:6]([H:13])[C@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t14\t2')
n_O > σ^*_C-Cl CCN[C@:20](C)([O-:10])[Cl:21]>>CCN[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@@](NCC)([O-:10])Cl>>[H-:21].CCN[C@@]1([CH2:20][O:10]1)Cl 10=20;20,21=21
2557

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[N:6]([H:13])[C@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCN[C@:20](C)([O-:10])[Cl:21]>>CCN[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl [CH3:10][CH2:11]N[C@:20](C)([O-])[Cl:21]>>[CH3:10][C@@:20](C)(N[CH2+:11])[O-].[Cl-:21] 10,11=10,20;20,21=21
2557

---

[H:13][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[N+:1]([H:2])([H:10])[C@@:6]([C:7]([H:16])([H:17])[H:18])([O-:8])[Cl:9].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t4\t2; 1\tsigma\t2\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C)([O-])Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_N-H [H:20][CH:21](C)[NH+:22]([H:23])[C@@](C)([O-])Cl.[OH2:10]>>[H-:23].[H:20][OH2+:10].C[CH:21]=[NH+:22][C@@](C)([O-])Cl 10=20;20,21=21,22;22,23=23
2560

---

[H:13][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[N+:1]([H:2])([H:10])[C@@:6]([C:7]([H:16])([H:17])[H:18])([O-:8])[Cl:9].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t7\t2; 6\tsigma\t8\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C)([O-])Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@:22]([NH2+]CC)([O-:23])Cl.[OH2:10]>>[H:20][OH2+:10].CC[NH2+][C@@:22](=[CH2:21])Cl.[O-2:23] 10=20;20,21=21,22;22,23=23
2560

---

[H:13][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[N+:1]([H:2])([H:10])[C@@:6]([C:7]([H:16])([H:17])[H:18])([O-:8])[Cl:9].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C)([O-])Cl 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21](CC)[C@@:10]([CH3:11])([O-])Cl.O>>[H:20][C@:10]([NH:21]CC)([O-])Cl.[CH3+:11].O 10,11=10,20;20,21=21
2560

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[N:6]([H:13])[C@@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_C-Cl CCN[C@@:20](C)([O-:10])[Cl:21]>>CCN[C@@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-N CC[NH:21][C@@:20](C)([O-:10])Cl>>CC[NH-:21].C[C@@:20](=[O:10])Cl 10=20;20,21=21
2563

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[N:6]([H:13])[C@@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCN[C@@:20](C)([O-:10])[Cl:21]>>CCN[C@@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl [CH3:10][CH2:11]N[C@@:20](C)([O-])[Cl:21]>>[CH3:10][C@:20](C)(N[CH2+:11])[O-].[Cl-:21] 10,11=10,20;20,21=21
2563

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[N:6]([H:13])[C@@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCN[C@@:20](C)([O-:10])[Cl:21]>>CCN[C@@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
σ_N-C > σ^*_C-Cl C[CH2:11][NH:10][C@@:20](C)([O-])[Cl:21]>>C[CH2+:11].C[C@@:20](=[NH:10])[O-].[Cl-:21] 10,11=10,20;20,21=21
2563

---

[H:18][C:6]([H:19])([H:20])[C:7](=[O:8])[O:9][C:1](=[O:2])[C:10]([H:21])([H:22])[H:23].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[N:5]([H:16])[H:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t9\t2')
n_N > π^*_C=O CC[NH2:10].CC(=O)O[C:20](=[O:21])C>>CC[NH2+:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
n_N > σ^*_C-O CC[NH2:10].C[C:20](=O)[O:21]C(=O)C>>CC[NH2+:10][C:20](=O)C.CC(=O)[O-:21] 10=20;20,21=21
2566

---

[H:18][C:6]([H:19])([H:20])[C:7](=[O:8])[O:9][C:1](=[O:2])[C:10]([H:21])([H:22])[H:23].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[N:5]([H:16])[H:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t18\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[NH2:10].CC(=O)O[C:20](=[O:21])C>>CC[NH2+:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10]C(=O)O[C:20](=[O:21])C.CCN>>[H+:11].CCN.C[C:20]1([CH2:10]C(=O)O1)[O-:21] 10,11=10,20;20,21=21
2566

---

[H:18][C:6]([H:19])([H:20])[C:7](=[O:8])[O:9][C:1](=[O:2])[C:10]([H:21])([H:22])[H:23].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[N:5]([H:16])[H:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[NH2:10].CC(=O)O[C:20](=[O:21])C>>CC[NH2+:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
π_O=C > π^*_C=O CCN.C[C:11](=[O:10])O[C:20](=[O:21])C>>CCN.C[C+:11]1[O:10][C:20](O1)(C)[O-:21] 10,11=10,20;20,21=21
2566

---

[H:18][C:6]([H:19])([H:20])[C:7](=[O:8])[O:9][C:1](=[O:2])[C:10]([H:21])([H:22])[H:23].[H:10011][C:10003]([H:10012])([H:10013])[C:10004]([H:10014])([H:10015])[N:10005]([H:10016])[H:10017].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[N:5]([H:16])[H:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10016\t2')
n_N > π^*_C=O CCN.CC[NH2:10].CC(=O)O[C:20](=[O:21])C>>CCN.CC[NH2+:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
n_N > σ^*_N-H [H:21][NH:20]CC.CC[NH2:10].CC(=O)OC(=O)C>>[H-:21].CC[NH2+:10][NH:20]CC.CC(=O)OC(=O)C 10=20;20,21=21
2567

---

[H:22][C:12]([H:23])([H:24])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:19])([H:20])[H:21])([N+:1]([H:2])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[O-:8].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t10\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C CC[NH2+][C@](C)([O-])O[C:21](=O)[CH3:20].[OH2:10]>>CC[NH2+][C@](C)([O-])O[C-:21]=O.[CH3:20][OH2+:10] 10=20;20,21=21
2569

---

[H:22][C:12]([H:23])([H:24])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:19])([H:20])[H:21])([N+:1]([H:2])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[O-:8].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t9\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
σ_C-O > σ^*_H-N [H:20][NH+:21](CC)[C@:10](C)([O-])[O:11]C(=O)C.O>>[H:20][C@@:10](C)([NH:21]CC)[O-].CC(=O)[O+:11].O 10,11=10,20;20,21=21
2569

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:17])([H:18])[H:19])([N:6]([H:16])[C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tsigma\t10\t2; 8\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@:20](C)([O-:10])[O:21]C(=O)C>>CCN[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=O)[O:23][C@](C)(NCC)[O-:10]>>[H:20][O:10][C@@](C)(NCC)[O-:23].[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
2572

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:17])([H:18])[H:19])([N:6]([H:16])[C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@:20](C)([O-:10])[O:21]C(=O)C>>CCN[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-N > σ^*_C-O C[CH2:10][NH:11][C@:20](C)([O-])[O:21]C(=O)C>>C[CH2:10][C@@:20](C)([NH+:11])[O-].CC(=O)[O-:21] 10,11=10,20;20,21=21
2572

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:17])([H:18])[H:19])([N:6]([H:16])[C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2; 10\tsigma\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@:20](C)([O-:10])[O:21]C(=O)C>>CCN[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-O [H:13][CH2:12][C:11](=[O:10])[O:21][C@:20](C)(NCC)[O-]>>[H+:13].CCN[C@@:20](C)([O-])[O:10][C:11](=[CH2:12])[O-:21] 10,11=10,20;12,13=11,12;20,21=21
2572

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:17])([H:18])[H:19])([N:6]([H:16])[C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('17\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@:20](C)([O-:10])[O:21]C(=O)C>>CCN[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@@:20](NCC)([O-])[O:21]C(=O)C>>[H:10][C@@:20]([CH2+:11])(NCC)[O-].CC(=O)[O-:21] 10,11=10,20;20,21=21
2572

---

[H:10009][C:10003]([H:10010])([H:10011])[C:10004](=[O:10006])[O-:10002].[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10004\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)[O-].[OH2:21] 10=20;20,21=21
n_O > σ^*_O-C C[C:21](=O)[O-:20].CC(=O)[O-:10].[OH3+]>>C[C-:21]=O.CC(=O)[O:10][O-:20].[OH3+] 10=20;20,21=21
2576

---

[H:9][C:6]([H:10])([H:11])[C:1](=[O:2])[O:3][H:4].[H:12][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[N:5]([H:17])[H:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O:21]C(=O)C.CC[NH2:10]>>[H:20][NH2+:10]CC.CC(=O)[O-:21] 10=20;20,21=21
n_N > σ^*_C-C CC[NH2:10].[CH3:20][C:21](=O)O>>CC[NH2+:10][CH3:20].[C-:21](=O)O 10=20;20,21=21
2578

---

[H:9][C:6]([H:10])([H:11])[C:1](=[O:2])[O:3][H:4].[H:12][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[N:5]([H:17])[H:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('12\tsigma\t7\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-O [H:20][O:21]C(=O)C.CC[NH2:10]>>[H:20][NH2+:10]CC.CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]CN.[H:20][O:21]C(=O)C>>[H:20][H:10].CC(=O)[O-:21].[CH2+:11]CN 10,11=10,20;20,21=21
2578

---

[H:10009][C:10006]([H:10010])([H:10011])[C:10001](=[O:10002])[O:10003][H:10004].[H:9][C:6]([H:10])([H:11])[C:1](=[O:2])[O:3][H:4].[H:12][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[N:5]([H:17])[H:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-O [H:20][O:21]C(=O)C.CC[NH2:10].CC(=O)O>>[H:20][NH2+:10]CC.CC(=O)O.CC(=O)[O-:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][O:10]C(=O)C.[H:20][O:21]C(=O)C.CCN>>[H+:11].[H:20][O:10]C(=O)C.CCN.CC(=O)[O-:21] 10,11=10,20;20,21=21
2580

---

[H:22][C:12]([H:23])([H:24])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([N+:1]([H:2])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[O-:8].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tsigma\t4\t2; 1\tsigma\t2\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_N-H [H:20][CH:21](C)[NH+:22]([H:23])[C@@](C)([O-])OC(=O)C.[OH2:10]>>[H-:23].[H:20][OH2+:10].C[CH:21]=[NH+:22][C@@](C)([O-])OC(=O)C 10=20;20,21=21,22;22,23=23
2584

---

[H:22][C:12]([H:23])([H:24])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([N+:1]([H:2])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[O-:8].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 6\tsigma\t8\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-O [H:20][NH+:21](CC)[C@@:22](C)([O-:23])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH+:21]=[C@@:22](C)OC(=O)C.[O-2:23] 10=20;20,21=21,22;22,23=23
2584

---

[H:22][C:12]([H:23])([H:24])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([N+:1]([H:2])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[O-:8].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tsigma\t4\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[NH2+][C@@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].C[CH-:21][NH2+][C@@](C)([O-])OC(=O)C 10=20;20,21=21
2584

---

[H:22][C:12]([H:23])([H:24])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([N+:1]([H:2])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[O-:8].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t9\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
σ_C-O > σ^*_H-N [H:20][NH+:21](CC)[C@@:10](C)([O-])[O:11]C(=O)C.O>>[H:20][C@:10](C)([NH:21]CC)[O-].CC(=O)[O+:11].O 10,11=10,20;20,21=21
2584

---

[H:22][C:12]([H:23])([H:24])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([N+:1]([H:2])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[O-:8].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tpi\t10\t2; 12\tsigma\t22\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-N [H:13][CH2:12][C:11](=[O:10])O[C@@](C)([NH+:21]([H:20])CC)[O-].O>>[H+:13].[H:20][O:10][C:11](=[CH2:12])O[C@@](C)([NH:21]CC)[O-].O 10,11=10,20;12,13=11,12;20,21=21
2584

---

[H:10022][C:10012]([H:10023])([H:10024])[C:10010](=[O:10011])[O:10009][C@@:10006]([C:10007]([H:10019])([H:10020])[H:10021])([N+:10001]([H:10002])([H:10013])[C:10004]([H:10014])([H:10015])[C:10005]([H:10016])([H:10017])[H:10018])[O-:10008].[H:22][C:12]([H:23])([H:24])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([N+:1]([H:2])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[O-:8].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10004\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])OC(=O)C.CC[NH2+][C@@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH2+][C@@](C)([O-])OC(=O)C.CC[NH:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])OC(=O)C.C[CH2:11][NH2+:10][C@@](C)([O-])OC(=O)C.O>>[H:20][NH2+:10][C@@](C)([O-])OC(=O)C.C[CH2+:11].CC[NH:21][C@@](C)([O-])OC(=O)C.O 10,11=10,20;20,21=21
2586

---

[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:17])([H:18])[H:19])([N:6]([H:16])[C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCN[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
π_O=C > σ^*_C-O CCN[C@@:20](C)([O-])[O:21][C:11](=[O:10])C>>CCN[C@:20](C)([O-])[O:10][C+:11](C)[O-:21] 10,11=10,20;20,21=21
2587

---

[H:10020][C:10010]([H:10021])([H:10022])[C:10008](=[O:10009])[O:10003][C@@:10001]([C:10007]([H:10017])([H:10018])[H:10019])([N:10006]([H:10016])[C:10005]([H:10014])([H:10015])[C:10004]([H:10011])([H:10012])[H:10013])[O-:10002].[H:20][C:10]([H:21])([H:22])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:17])([H:18])[H:19])([N:6]([H:16])[C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10009\tpi\t10008\t2; 10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@@](C)([O-])OC(=O)C.CCN[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCN[C@:20](=[O:10])C.CCN[C@@](C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
n_O > π_O=C > σ^*_C-O CCN[C@@](C)([O-])[O:12][C:11](=[O:10])C.CCN[C@@:20](C)([O-])[O:21]C(=O)C>>CCN[C@:20](C)([O-])[O:10][C:11](=[O+:12][C@@](C)(NCC)[O-])C.CC(=O)[O-:21] 10,11=10,20;12=11;20,21=21
2589

---

[H:22][C:9]([H:23])([H:24])[C:1](=[O:2])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19].[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[N:5]([H:15])[H:16]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_N > π^*_C=O CC[NH2:10].CCO[C:20](=[O:21])C>>CC[NH2+:10][C:20](C)([O-:21])OCC 10=20;20,21=21
n_N > σ^*_C-C [CH3:20][CH2:21][NH2:10].CCOC(=O)C>>CCOC(=O)C.[CH3:20][NH2+:10][CH2-:21] 10=20;20,21=21
2590

---

[H:22][C:9]([H:23])([H:24])[C:1](=[O:2])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19].[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[N:5]([H:15])[H:16]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_N > π^*_C=O CC[NH2:10].CCO[C:20](=[O:21])C>>CC[NH2+:10][C:20](C)([O-:21])OCC 10=20;20,21=21
n_N > σ^*_O-C CC[NH2:10].C[CH2:21][O:20]C(=O)C>>C[CH2-:21].CC[NH2+:10][O:20]C(=O)C 10=20;20,21=21
2590

---

[H:22][C:9]([H:23])([H:24])[C:1](=[O:2])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19].[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[N:5]([H:15])[H:16]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t22\t2')
n_N > π^*_C=O CC[NH2:10].CCO[C:20](=[O:21])C>>CC[NH2+:10][C:20](C)([O-:21])OCC 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20]C(=O)OCC.CC[NH2:10]>>[H-:21].CC[NH2+:10][CH2:20]C(=O)OCC 10=20;20,21=21
2590

---

[H:22][C:9]([H:23])([H:24])[C:1](=[O:2])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19].[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[N:5]([H:15])[H:16]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t8\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[NH2:10].CCO[C:20](=[O:21])C>>CC[NH2+:10][C:20](C)([O-:21])OCC 10=20;20,21=21
σ_C-O > π^*_C=O CCN.C[CH2:10][O:11][C:20](=[O:21])C>>C[CH2:10][C:20](C)([O-:21])[O+:11].CCN 10,11=10,20;20,21=21
2590

---

[H:10022][C:10009]([H:10023])([H:10024])[C:10001](=[O:10002])[O:10008][C:10007]([H:10020])([H:10021])[C:10006]([H:10017])([H:10018])[H:10019].[H:22][C:9]([H:23])([H:24])[C:1](=[O:2])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19].[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[N:5]([H:15])[H:16]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10008\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[NH2:10].CCOC(=O)C.CCO[C:20](=[O:21])C>>CC[NH2+:10][C:20](C)([O-:21])OCC.CCOC(=O)C 10=20;20,21=21
σ_C-O > π^*_C=O CCN.CC[O:11][C:10](=O)C.CCO[C:20](=[O:21])C>>CCN.CC[O+:11].CCO[C:20](C)([C:10](=O)C)[O-:21] 10,11=10,20;20,21=21
2592

---

[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O:9][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t13\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])OCC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)[NH2+][C@](C)([O-])OCC.[OH2:10]>>[H-:21].CCO[C@](C)([NH2+][CH:20](C)[OH2+:10])[O-] 10=20;20,21=21
2593

---

[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O:9][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])OCC 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]([CH2:11][CH3:10])[C@](C)([O-])OCC.O>>[H:20][CH3:10].CCO[C@](C)([NH:21][CH2+:11])[O-].O 10,11=10,20;20,21=21
2593

---

[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O:9][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[H:25].[H:10026][O:10003][H:10027].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10003\tsigma\t10026\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])OCC.O.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])OCC.O 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH:20].CC[NH2+][C@](C)([O-])OCC.[OH2:10]>>[H-:21].CC[NH2+][C@](C)([O-])OCC.[OH2+:10][OH:20] 10=20;20,21=21
2594

---

[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C@@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O:9][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C)([O-])OCC 10=20;20,21=21
n_O > σ^*_C-O CC[NH2+][C@@](C)([O-])[O:21][CH2:20]C.[OH2:10]>>CC[NH2+][C@@](C)([O-])[O-:21].C[CH2:20][OH2+:10] 10=20;20,21=21
2599

---

[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C@@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O:9][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '23\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C)([O-])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23][C@@](C)([NH2+]CC)[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH2+][C@@](C)([O-])[O-:23].[CH2:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
2599

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[N:6]([H:15])[C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:3][C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_C-O CCN[C@@:20](C)([O-:10])[O:21]CC>>CCN[C@@:20](=[O:10])C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-N CC[NH:21][C@@:20](C)([O-:10])OCC>>CC[NH-:21].CCO[C@:20](=[O:10])C 10=20;20,21=21
2602

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[N:6]([H:15])[C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:3][C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@@:20](C)([O-:10])[O:21]CC>>CCN[C@@:20](=[O:10])C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]CN[C@@:20](C)([O-])[O:21]CC>>[H:10][C@:20](C)(NC[CH2+:11])[O-].CC[O-:21] 10,11=10,20;20,21=21
2602

---

[H:10010][C:10004]([H:10011])([H:10012])[C:10005]([H:10013])([H:10014])[N:10006]([H:10015])[C@@:10001]([C:10007]([H:10016])([H:10017])[H:10018])([O-:10002])[O:10003][C:10008]([H:10019])([H:10020])[C:10009]([H:10021])([H:10022])[H:10023].[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[N:6]([H:15])[C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:3][C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10008\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@@](C)([O-])OCC.CCN[C@@:20](C)([O-:10])[O:21]CC>>CCN[C@@:20](=[O:10])C.CCN[C@@](C)([O-])OCC.CC[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O CCN[C@@](C)([O-])[O:10][CH2:11]C.CCN[C@@:20](C)([O-])[O:21]CC>>C[CH2+:11].CCN[C@@](C)([O-])[O:10][C@:20](C)(NCC)[O-].CC[O-:21] 10,11=10,20;20,21=21
2604

---

[H:16][C:7](=[C:5]([C:4]([H:13])([H:14])[H:15])[Mg:6][Br:8])[H:17].[H:12][C:1](=[O:2])[C:3]([H:9])([H:10])[H:11]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '9\tsigma\t3\t2; 1\tpi\t2\t2')
σ_C-Mg > π^*_C=O C[CH:20]=[O:21].C[C:10](=C)[Mg:11]Br>>C[CH:20]([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].C[C:10](=C)[Mg:11]Br>>[H:20][C:10](=C)C.[CH2:21]=[CH:22][O-:23].[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
2605

---

[H:16][C:7](=[C:5]([C:4]([H:13])([H:14])[H:15])[Mg:6][Br:8])[H:17].[H:12][C:1](=[O:2])[C:3]([H:9])([H:10])[H:11]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('13\tsigma\t4\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O C[CH:20]=[O:21].C[C:10](=C)[Mg:11]Br>>C[CH:20]([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11]C(=C)[Mg]Br.C[CH:20]=[O:21]>>[H:10][CH:20](C)[O-:21].C=C([CH2+:11])[Mg]Br 10,11=10,20;20,21=21
2605

---

[H:10016][C:10007](=[C:10005]([C:10004]([H:10013])([H:10014])[H:10015])[Mg:10006][Br:10008])[H:10017].[H:16][C:7](=[C:5]([C:4]([H:13])([H:14])[H:15])[Mg:6][Br:8])[H:17].[H:12][C:1](=[O:2])[C:3]([H:9])([H:10])[H:11]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10006\tsigma\t10005\t2')
σ_C-Mg > π^*_C=O C[CH:20]=[O:21].CC(=C)[Mg]Br.C[C:10](=C)[Mg:11]Br>>C[CH:20]([C:10](=C)C)[O-:21].CC(=C)[Mg]Br.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_Mg-C CC=O.C[C:21](=C)[Mg:20]Br.C[C:10](=C)[Mg:11]Br>>CC=O.C[C-:21]=C.C[C:10](=C)[Mg:20]Br.[Mg+:11]Br 10,11=10,20;20,21=21
2606

---

[H:17][C:9](=[C:8]([C:10]([H:19])([H:20])[H:21])[C@@:6]([H:7])([C:4]([H:14])([H:15])[H:16])[O:3][Mg:2][Br:11])[H:18].[H:1][O+:5]([H:12])[H:13]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('9\tpi\t8\t2; 6\tsigma\t4\t2', '1\tsigma\t5\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].C[C@H](C(=C)C)[O:10][Mg:11]Br>>[H:20][O:10][C@H](C)C(=C)C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > π_C=C > σ^*_H-O [H:20][OH2+:21].[CH3:13][C@H:12]([C:11](=[CH2:10])C)O[Mg]Br>>[H:20][CH2:10][C:11](=[C@H:12]O[Mg]Br)C.[CH3+:13].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
2608

---

[H:10017][C:10009](=[C:10008]([C:10010]([H:10019])([H:10020])[H:10021])[C@@:10006]([H:10007])([C:10004]([H:10014])([H:10015])[H:10016])[O:10003][Mg:10002][Br:10011])[H:10018].[H:17][C:9](=[C:8]([C:10]([H:19])([H:20])[H:21])[C@@:6]([H:7])([C:4]([H:14])([H:15])[H:16])[O:3][Mg:2][Br:11])[H:18].[H:1][O+:5]([H:12])[H:13]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10007\tsigma\t10006\t2; 10003\tsigma\t10002\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].C[C@H](C(=C)C)O[Mg]Br.C[C@H](C(=C)C)[O:10][Mg:11]Br>>[H:20][O:10][C@H](C)C(=C)C.C[C@H](C(=C)C)O[Mg]Br.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_H-C > σ^*_O-Mg [H:20][C@@:21](C)(C(=C)C)[O:22][Mg:23]Br.C[C@H](C(=C)C)[O:10][Mg:11]Br.[OH3+]>>[H:20][O:10][C@H](C)C(=C)C.CC(=C)[C@:21](=[O:22])C.[OH3+].[Mg-:23]Br.[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
2609

---

[H:17][C:9](=[C:8]([C:10]([H:19])([H:20])[H:21])[C@:6]([H:7])([C:4]([H:14])([H:15])[H:16])[O:3][Mg:2][Br:11])[H:18].[H:1][O+:5]([H:12])[H:13]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '14\tsigma\t4\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].C[C@@H](C(=C)C)[O:10][Mg:11]Br>>[H:20][O:10][C@@H](C)C(=C)C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_H-C [H:20][CH2:21][C@@H](C(=C)C)[O:10][Mg:11]Br.[OH3+]>>[H:20][O:10][C@@H]([CH2-:21])C(=C)C.[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21
2611

---

[H:17][C:9](=[C:8]([C:10]([H:19])([H:20])[H:21])[C@:6]([H:7])([C:4]([H:14])([H:15])[H:16])[O:3][Mg:2][Br:11])[H:18].[H:1][O+:5]([H:12])[H:13]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('8\tsigma\t6\t2', '1\tsigma\t5\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].C[C@@H](C(=C)C)[O:10][Mg:11]Br>>[H:20][O:10][C@@H](C)C(=C)C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[C@@H:11]([C:10](=C)C)O[Mg]Br>>[H:20][C:10](=C)C.C[C@@H+:11]O[Mg]Br.[OH2:21] 10,11=10,20;20,21=21
2611

---

[H:10017][C:10009](=[C:10008]([C:10010]([H:10019])([H:10020])[H:10021])[C@:10006]([H:10007])([C:10004]([H:10014])([H:10015])[H:10016])[O:10003][Mg:10002][Br:10011])[H:10018].[H:17][C:9](=[C:8]([C:10]([H:19])([H:20])[H:21])[C@:6]([H:7])([C:4]([H:14])([H:15])[H:16])[O:3][Mg:2][Br:11])[H:18].[H:1][O+:5]([H:12])[H:13]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10003\tsigma\t10006\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].C[C@@H](C(=C)C)O[Mg]Br.C[C@@H](C(=C)C)[O:10][Mg:11]Br>>[H:20][O:10][C@@H](C)C(=C)C.C[C@@H](C(=C)C)O[Mg]Br.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_O-C C[C@@H:21](C(=C)C)[O:20][Mg]Br.C[C@@H](C(=C)C)[O:10][Mg:11]Br.[OH3+]>>C[C@H-:21]C(=C)C.C[C@@H](C(=C)C)[O:10][O:20][Mg]Br.[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21
2612

---

[H:17][C:7](=[C:6]([C:4]([H:14])([H:15])[H:16])[C:8]([C:9]([H:19])([H:20])[H:21])([C:10]([H:22])([H:23])[H:24])[O:3][Mg:2][Br:11])[H:18].[H:1][O+:5]([H:12])[H:13]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '17\tsigma\t7\t2; 6\tsigma\t4\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].CC(=C)C(C)(C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C)C(=C)C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[C:22]([CH3:23])C(C)(C)[O:10][Mg:11]Br.[OH3+]>>[H:20][O:10]C(C)(C)[C:22]#[CH:21].[CH3-:23].[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
2617

---

[H:16][C:8](=[C:5]([C:7]([H:13])([H:14])[H:15])[Mg:6][Br:9])[H:17].[H:10][C:3]([H:11])([H:12])[C:1](=[O:2])[Cl:4]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '4\tsigma\t1\t2')
σ_C-Mg > π^*_C=O C[C:10](=C)[Mg:11]Br.C[C:20](=[O:21])Cl>>C[C:10](=C)[C:20](C)([O-:21])Cl.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_Cl-C C[C:10](=C)[Mg:11]Br.C[C:21](=O)[Cl:20]>>C[C-:21]=O.C[C:10](=C)[Cl:20].[Mg+:11]Br 10,11=10,20;20,21=21
2620

---

[H:10016][C:10008](=[C:10005]([C:10007]([H:10013])([H:10014])[H:10015])[Mg:10006][Br:10009])[H:10017].[H:16][C:8](=[C:5]([C:7]([H:13])([H:14])[H:15])[Mg:6][Br:9])[H:17].[H:10][C:3]([H:11])([H:12])[C:1](=[O:2])[Cl:4]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10005\tsigma\t10006\t2')
σ_C-Mg > π^*_C=O CC(=C)[Mg]Br.C[C:10](=C)[Mg:11]Br.C[C:20](=[O:21])Cl>>C[C:10](=C)[C:20](C)([O-:21])Cl.CC(=C)[Mg]Br.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_C-Mg C[C:20](=C)[Mg:21]Br.C[C:10](=C)[Mg:11]Br.CC(=O)Cl>>C[C:20](=C)[C:10](=C)C.CC(=O)Cl.[Mg-:21]Br.[Mg+:11]Br 10,11=10,20;20,21=21
2621

---

[H:13][C:6](=[C:5]([C:4]([H:9])([H:11])[H:12])[C@:1]([C:7]([H:15])([H:16])[H:17])([O:2][Mg:10][Br:8])[Cl:3])[H:14]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '5\tsigma\t4\t2')
σ_O-Mg > σ^*_C-Cl CC(=C)[C@:20](C)([O:10][Mg:11]Br)[Cl:21]>>CC(=C)[C@:20](=[O:10])C.[Mg+:11]Br.[Cl-:21] 10,11=10,20;20,21=21
σ_O-Mg > σ^*_C-C [CH3:21][C:20](=C)[C@](C)([O:10][Mg:11]Br)Cl>>[CH3-:21].C[C@]1([C:20](=C)[O:10]1)Cl.[Mg+:11]Br 10,11=10,20;20,21=21
2623

---

[H:13][C:6](=[C:5]([C:4]([H:9])([H:11])[H:12])[C@:1]([C:7]([H:15])([H:16])[H:17])([O:2][Mg:10][Br:8])[Cl:3])[H:14]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '6\tsigma\t13\t2')
σ_O-Mg > σ^*_C-Cl CC(=C)[C@:20](C)([O:10][Mg:11]Br)[Cl:21]>>CC(=C)[C@:20](=[O:10])C.[Mg+:11]Br.[Cl-:21] 10,11=10,20;20,21=21
σ_O-Mg > σ^*_C-H [H:21][CH:20]=C(C)[C@](C)([O:10][Mg:11]Br)Cl>>[H-:21].CC1=[CH:20][O:10][C@]1(C)Cl.[Mg+:11]Br 10,11=10,20;20,21=21
2623

---

[H:13][C:6](=[C:5]([C:4]([H:9])([H:11])[H:12])[C@:1]([C:7]([H:15])([H:16])[H:17])([O:2][Mg:10][Br:8])[Cl:3])[H:14]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('8\tsigma\t10\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-Cl CC(=C)[C@:20](C)([O:10][Mg:11]Br)[Cl:21]>>CC(=C)[C@:20](=[O:10])C.[Mg+:11]Br.[Cl-:21] 10,11=10,20;20,21=21
σ_Br-Mg > σ^*_C-Cl CC(=C)[C@:20](C)(O[Mg:11][Br:10])[Cl:21]>>CC(=C)[C@@:20](C)(O[Mg+:11])[Br:10].[Cl-:21] 10,11=10,20;20,21=21
2623

---

[H:10013][C:10006](=[C:10005]([C:10004]([H:10009])([H:10011])[H:10012])[C@:10001]([C:10007]([H:10015])([H:10016])[H:10017])([O:10002][Mg:10010][Br:10008])[Cl:10003])[H:10014].[H:13][C:6](=[C:5]([C:4]([H:9])([H:11])[H:12])[C@:1]([C:7]([H:15])([H:16])[H:17])([O:2][Mg:10][Br:8])[Cl:3])[H:14]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-Cl CC(=C)[C@](C)(O[Mg]Br)Cl.CC(=C)[C@:20](C)([O:10][Mg:11]Br)[Cl:21]>>CC(=C)[C@:20](=[O:10])C.CC(=C)[C@](C)(O[Mg]Br)Cl.[Mg+:11]Br.[Cl-:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_C-Cl C[C:11](=C)[C@:10](C)(O[Mg]Br)Cl.CC(=C)[C@:20](C)(O[Mg]Br)[Cl:21]>>C[C+:11]=C.CC(=C)[C@:20](C)([C@@:10](C)(O[Mg]Br)Cl)O[Mg]Br.[Cl-:21] 10,11=10,20;20,21=21
2625

---

[H:15][C:7](=[C:4]([C:1](=[O:2])[C:8]([H:17])([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:16].[H:23][C:10](=[C:5]([C:9]([H:20])([H:21])[H:22])[Mg:6][Br:11])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '17\tsigma\t8\t2; 1\tpi\t2\t2')
σ_C-Mg > π^*_C=O CC(=C)[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CC(=C)[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C(=C)C.C[C:10](=C)[Mg:11]Br>>[H:20][C:10](=C)C.CC(=C)[C:22](=[CH2:21])[O-:23].[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
2626

---

[H:15][C:7](=[C:4]([C:1](=[O:2])[C:8]([H:17])([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:16].[H:23][C:10](=[C:5]([C:9]([H:20])([H:21])[H:22])[Mg:6][Br:11])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '2\tpi\t1\t2')
σ_C-Mg > π^*_C=O CC(=C)[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CC(=C)[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > π^*_O=C CC(=C)[C:21](=[O:20])C.C[C:10](=C)[Mg:11]Br>>C[C-:21](C(=C)C)[O:20][C:10](=C)C.[Mg+:11]Br 10,11=10,20;20,21=21
2626

---

[H:15][C:7](=[C:4]([C:1](=[O:2])[C:8]([H:17])([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:16].[H:23][C:10](=[C:5]([C:9]([H:20])([H:21])[H:22])[Mg:6][Br:11])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('6\tsigma\t11\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O CC(=C)[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CC(=C)[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_Mg-Br > π^*_C=O CC(=C)[C:20](=[O:21])C.CC(=C)[Mg:10][Br:11]>>CC(=C)[C:20](C)([O-:21])[Mg:10]C(=C)C.[Br+:11] 10,11=10,20;20,21=21
2626

---

[H:15][C:7](=[C:4]([C:1](=[O:2])[C:8]([H:17])([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:16].[H:10023][C:10010](=[C:10005]([C:10009]([H:10020])([H:10021])[H:10022])[Mg:10006][Br:10011])[H:10024].[H:23][C:10](=[C:5]([C:9]([H:20])([H:21])[H:22])[Mg:6][Br:11])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10020\tsigma\t10009\t2; 10005\tpi\t10010\t2')
σ_C-Mg > π^*_C=O CC(=C)[C:20](=[O:21])C.CC(=C)[Mg]Br.C[C:10](=C)[Mg:11]Br>>CC(=C)[C:20](C)([C:10](=C)C)[O-:21].CC(=C)[Mg]Br.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C > π^*_C=C [H:20][CH2:21][C:22](=[CH2:23])[Mg]Br.CC(=C)C(=O)C.C[C:10](=C)[Mg:11]Br>>[H:20][C:10](=C)C.CC(=C)C(=O)C.[CH2-:23][C:22](=[CH2:21])[Mg]Br.[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
2627

---

[H:15][C:7](=[C:4]([C:1](=[O:2])[C:8]([H:17])([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:16].[H:10023][C:10010](=[C:10005]([C:10009]([H:10020])([H:10021])[H:10022])[Mg:10006][Br:10011])[H:10024].[H:23][C:10](=[C:5]([C:9]([H:20])([H:21])[H:22])[Mg:6][Br:11])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10023\tsigma\t10010\t2; 10005\tsigma\t10009\t2')
σ_C-Mg > π^*_C=O CC(=C)[C:20](=[O:21])C.CC(=C)[Mg]Br.C[C:10](=C)[Mg:11]Br>>CC(=C)[C:20](C)([C:10](=C)C)[O-:21].CC(=C)[Mg]Br.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[C:22]([CH3:23])[Mg]Br.CC(=C)C(=O)C.C[C:10](=C)[Mg:11]Br>>[H:20][C:10](=C)C.[CH3-:23].CC(=C)C(=O)C.[CH:21]#[C:22][Mg]Br.[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
2627

---

[H:24][C:11](=[C:10]([C:12]([H:26])([H:27])[H:28])[C:8]([C:6](=[C:7]([H:19])[H:20])[C:4]([H:16])([H:17])[H:18])([C:9]([H:21])([H:22])[H:23])[O:3][Mg:2][Br:13])[H:25].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '7\tsigma\t19\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].CC(=C)C(C)(C(=C)C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C(=C)C)C(=C)C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_C-H [H:21][CH:20]=C(C)C(C)(C(=C)C)[O:10][Mg:11]Br.[OH3+]>>[H-:21].CC1=[CH:20][O:10]C1(C)C(=C)C.[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21
2629

---

[H:13][C:6](=[C:5]([C:4]([H:9])([H:11])[H:12])[C@@:1]([C:7]([H:15])([H:16])[H:17])([O:2][Mg:10][Br:8])[Cl:3])[H:14]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '4\tsigma\t9\t2')
σ_O-Mg > σ^*_C-Cl CC(=C)[C@@:20](C)([O:10][Mg:11]Br)[Cl:21]>>CC(=C)[C@@:20](=[O:10])C.[Mg+:11]Br.[Cl-:21] 10,11=10,20;20,21=21
σ_O-Mg > σ^*_C-H [H:21][CH2:20]C(=C)[C@@](C)([O:10][Mg:11]Br)Cl>>[H-:21].C[C@@]1(C(=C)[CH2:20][O:10]1)Cl.[Mg+:11]Br 10,11=10,20;20,21=21
2632

---

[H:13][C:6](=[C:5]([C:4]([H:9])([H:11])[H:12])[C@@:1]([C:7]([H:15])([H:16])[H:17])([O:2][Mg:10][Br:8])[Cl:3])[H:14]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '9\tsigma\t4\t2; 5\tsigma\t1\t2')
σ_O-Mg > σ^*_C-Cl CC(=C)[C@@:20](C)([O:10][Mg:11]Br)[Cl:21]>>CC(=C)[C@@:20](=[O:10])C.[Mg+:11]Br.[Cl-:21] 10,11=10,20;20,21=21
σ_O-Mg > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=C)[C@@:23](C)([O:10][Mg:11]Br)Cl>>[H:20][O:10][C@-:23](C)Cl.C=[C:22]=[CH2:21].[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
2632

---

[H:13][C:6](=[C:5]([C:4]([H:9])([H:11])[H:12])[C@@:1]([C:7]([H:15])([H:16])[H:17])([O:2][Mg:10][Br:8])[Cl:3])[H:14]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '6\tpi\t5\t2')
σ_O-Mg > σ^*_C-Cl CC(=C)[C@@:20](C)([O:10][Mg:11]Br)[Cl:21]>>CC(=C)[C@@:20](=[O:10])C.[Mg+:11]Br.[Cl-:21] 10,11=10,20;20,21=21
σ_O-Mg > π^*_C=C C[C:21](=[CH2:20])[C@@](C)([O:10][Mg:11]Br)Cl>>C[C-:21]1[CH2:20][O:10][C@@]1(C)Cl.[Mg+:11]Br 10,11=10,20;20,21=21
2632

---

[H:13][C:6](=[C:5]([C:4]([H:9])([H:11])[H:12])[C@@:1]([C:7]([H:15])([H:16])[H:17])([O:2][Mg:10][Br:8])[Cl:3])[H:14]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '1\tsigma\t5\t2')
σ_O-Mg > σ^*_C-Cl CC(=C)[C@@:20](C)([O:10][Mg:11]Br)[Cl:21]>>CC(=C)[C@@:20](=[O:10])C.[Mg+:11]Br.[Cl-:21] 10,11=10,20;20,21=21
σ_O-Mg > σ^*_C-C C[C:21](=C)[C@@:20](C)([O:10][Mg:11]Br)Cl>>C[C-:21]=C.C[C@@:20](=[O:10])Cl.[Mg+:11]Br 10,11=10,20;20,21=21
2632

---

[H:22][C:11](=[C:5]([C:10]([H:19])([H:20])[H:21])[Mg:6][Br:12])[H:23].[H:13][C:3]([H:14])([H:15])[C:4](=[O:7])[O:8][C:1](=[O:2])[C:9]([H:16])([H:17])[H:18]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('7\tpi\t4\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O C[C:10](=C)[Mg:11]Br.CC(=O)O[C:20](=[O:21])C>>C[C:10](=C)[C:20](C)([O-:21])OC(=O)C.[Mg+:11]Br 10,11=10,20;20,21=21
π_O=C > π^*_C=O CC(=C)[Mg]Br.C[C:11](=[O:10])O[C:20](=[O:21])C>>C[C+:11]1[O:10][C:20](O1)(C)[O-:21].CC(=C)[Mg]Br 10,11=10,20;20,21=21
2635

---

[H:22][C:11](=[C:5]([C:10]([H:19])([H:20])[H:21])[Mg:6][Br:12])[H:23].[H:13][C:3]([H:14])([H:15])[C:4](=[O:7])[O:8][C:1](=[O:2])[C:9]([H:16])([H:17])[H:18]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('8\tsp3\tNone\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O C[C:10](=C)[Mg:11]Br.CC(=O)O[C:20](=[O:21])C>>C[C:10](=C)[C:20](C)([O-:21])OC(=O)C.[Mg+:11]Br 10,11=10,20;20,21=21
n_O > π^*_C=O CC(=C)[Mg]Br.CC(=O)[O:10][C:20](=[O:21])C>>CC(=C)[Mg]Br.C[C:20](=[O+:10]C(=O)C)[O-:21] 10=20;20,21=21
2635

---

[H:16][C:6](=[C:5]([C:4]([H:13])([H:14])[H:15])[C@:1]([C:7]([H:18])([H:19])[H:20])([O:3][C:9](=[O:11])[C:12]([H:21])([H:22])[H:23])[O:2][Mg:10][Br:8])[H:17]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '5\tsigma\t1\t2')
σ_O-Mg > σ^*_C-O CC(=C)[C@:20](C)([O:21]C(=O)C)[O:10][Mg:11]Br>>CC(=C)[C@:20](=[O:10])C.CC(=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_C-C C[C:20](=C)[C@:21](C)(OC(=O)C)[O:10][Mg:11]Br>>C[C@@-:21]([O:10][C:20](=C)C)OC(=O)C.[Mg+:11]Br 10,11=10,20;20,21=21
2638

---

[H:16][C:6](=[C:5]([C:4]([H:13])([H:14])[H:15])[C@:1]([C:7]([H:18])([H:19])[H:20])([O:3][C:9](=[O:11])[C:12]([H:21])([H:22])[H:23])[O:2][Mg:10][Br:8])[H:17]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '6\tpi\t5\t2; 1\tsigma\t7\t2')
σ_O-Mg > σ^*_C-O CC(=C)[C@:20](C)([O:21]C(=O)C)[O:10][Mg:11]Br>>CC(=C)[C@:20](=[O:10])C.CC(=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > π^*_C=C > σ^*_C-C C[C:21](=[CH2:20])[C@:22]([CH3:23])(OC(=O)C)[O:10][Mg:11]Br>>[CH3-:23].C[C:21]1=[C@@:22]([O:10][CH2:20]1)OC(=O)C.[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
2638

---

[H:16][C:6](=[C:5]([C:4]([H:13])([H:14])[H:15])[C@:1]([C:7]([H:18])([H:19])[H:20])([O:3][C:9](=[O:11])[C:12]([H:21])([H:22])[H:23])[O:2][Mg:10][Br:8])[H:17]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '3\tsigma\t9\t2')
σ_O-Mg > σ^*_C-O CC(=C)[C@:20](C)([O:21]C(=O)C)[O:10][Mg:11]Br>>CC(=C)[C@:20](=[O:10])C.CC(=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_O-C CC(=C)[C@](C)([O:20][C:21](=O)C)[O:10][Mg:11]Br>>C[C-:21]=O.CC(=C)[C@@]1([O:20][O:10]1)C.[Mg+:11]Br 10,11=10,20;20,21=21
2638

---

[H:16][C:6](=[C:5]([C:4]([H:13])([H:14])[H:15])[C@:1]([C:7]([H:18])([H:19])[H:20])([O:3][C:9](=[O:11])[C:12]([H:21])([H:22])[H:23])[O:2][Mg:10][Br:8])[H:17]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('10\tsigma\t2\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-O CC(=C)[C@:20](C)([O:21]C(=O)C)[O:10][Mg:11]Br>>CC(=C)[C@:20](=[O:10])C.CC(=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_Mg-O > σ^*_C-O CC(=C)[C@:20](C)([O:21]C(=O)C)[O:11][Mg:10]Br>>CC(=C)[C@:20](C)([O+:11])[Mg:10]Br.CC(=O)[O-:21] 10,11=10,20;20,21=21
2638

---

[H:16][C:6](=[C:5]([C:4]([H:13])([H:14])[H:15])[C@:1]([C:7]([H:18])([H:19])[H:20])([O:3][C:9](=[O:11])[C:12]([H:21])([H:22])[H:23])[O:2][Mg:10][Br:8])[H:17]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('21\tsigma\t12\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-O CC(=C)[C@:20](C)([O:21]C(=O)C)[O:10][Mg:11]Br>>CC(=C)[C@:20](=[O:10])C.CC(=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]C(=O)[O:21][C@@:20](C)(C(=C)C)O[Mg]Br>>[H:10][C@:20](C)(C(=C)C)O[Mg]Br.[CH2+:11]C(=O)[O-:21] 10,11=10,20;20,21=21
2638

---

[H:10016][C:10006](=[C:10005]([C:10004]([H:10013])([H:10014])[H:10015])[C@:10001]([C:10007]([H:10018])([H:10019])[H:10020])([O:10003][C:10009](=[O:10011])[C:10012]([H:10021])([H:10022])[H:10023])[O:10002][Mg:10010][Br:10008])[H:10017].[H:16][C:6](=[C:5]([C:4]([H:13])([H:14])[H:15])[C@:1]([C:7]([H:18])([H:19])[H:20])([O:3][C:9](=[O:11])[C:12]([H:21])([H:22])[H:23])[O:2][Mg:10][Br:8])[H:17]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('10006\tpi\t10005\t2; 10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-O CC(=C)[C@](C)(OC(=O)C)O[Mg]Br.CC(=C)[C@:20](C)([O:21]C(=O)C)[O:10][Mg:11]Br>>CC(=C)[C@:20](=[O:10])C.CC(=C)[C@](C)(OC(=O)C)O[Mg]Br.CC(=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-O > π_C=C > σ^*_C-O C[C:11](=[CH2:10])[C@:12](C)(OC(=O)C)[O:13][Mg]Br.CC(=C)[C@:20](C)([O:21]C(=O)C)O[Mg]Br>>CC(=C)[C@@:20](C)([CH2:10][C:11](=[C@:12](C)OC(=O)C)C)O[Mg]Br.CC(=O)[O-:21].[O+:13][Mg]Br 10,11=10,20;12,13=11,12;20,21=21
2640

---

[H:15][C:7](=[C:4]([C:1](=[O:2])[C:8]([H:17])([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:16].[H:23][C:10](=[C:5]([C:9]([H:20])([H:21])[H:22])[Mg:6][Br:11])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '4\tsigma\t1\t2')
σ_C-Mg > π^*_C=O CC(=C)[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CC(=C)[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_C-C C[C:20](=C)[C:21](=O)C.C[C:10](=C)[Mg:11]Br>>C[C-:21]=O.C[C:20](=C)[C:10](=C)C.[Mg+:11]Br 10,11=10,20;20,21=21
2641

---

[H:15][C:7](=[C:4]([C:1](=[O:2])[C:8]([H:17])([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:16].[H:23][C:10](=[C:5]([C:9]([H:20])([H:21])[H:22])[Mg:6][Br:11])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '1\tsigma\t4\t2')
σ_C-Mg > π^*_C=O CC(=C)[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CC(=C)[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_C-C C[C:21](=C)[C:20](=O)C.C[C:10](=C)[Mg:11]Br>>C[C-:21]=C.C[C:10](=C)[C:20](=O)C.[Mg+:11]Br 10,11=10,20;20,21=21
2641

---

[H:15][C:7](=[C:4]([C:1](=[O:2])[C:8]([H:17])([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:16].[H:23][C:10](=[C:5]([C:9]([H:20])([H:21])[H:22])[Mg:6][Br:11])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('9\tsigma\t20\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O CC(=C)[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CC(=C)[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10]C(=C)[Mg]Br.CC(=C)[C:20](=[O:21])C>>[H+:11].CC(=C)[C:20](C)([CH2:10]C(=C)[Mg]Br)[O-:21] 10,11=10,20;20,21=21
2641

---

[H:15][C:7](=[C:4]([C:1](=[O:2])[C:8]([H:17])([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:16].[H:23][C:10](=[C:5]([C:9]([H:20])([H:21])[H:22])[Mg:6][Br:11])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('10\tpi\t5\t2; 6\tsigma\t11\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O CC(=C)[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CC(=C)[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_Mg-Br > π_C=C > π^*_C=O CC(=C)[C:20](=[O:21])C.C[C:11](=[CH2:10])[Mg:12][Br:13]>>CC(=C)[C:20](C)([CH2:10][C:11](=[Mg:12])C)[O-:21].[Br+:13] 10,11=10,20;12,13=11,12;20,21=21
2641

---

[H:15][C:7](=[C:4]([C:1](=[O:2])[C:8]([H:17])([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:16].[H:23][C:10](=[C:5]([C:9]([H:20])([H:21])[H:22])[Mg:6][Br:11])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('15\tsigma\t7\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O CC(=C)[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CC(=C)[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11]=C(C)[C:20](=[O:21])C.CC(=C)[Mg]Br>>[H:10][C:20](C)(C(=[CH+:11])C)[O-:21].CC(=C)[Mg]Br 10,11=10,20;20,21=21
2641

---

[H:24][C:11](=[C:10]([C:12]([H:26])([H:27])[H:28])[C:8]([C:6](=[C:7]([H:19])[H:20])[C:4]([H:16])([H:17])[H:18])([C:9]([H:21])([H:22])[H:23])[O:3][Mg:2][Br:13])[H:25].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '4\tsigma\t16\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].CC(=C)C(C)(C(=C)C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C(=C)C)C(=C)C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_C-H [H:21][CH2:20]C(=C)C(C)(C(=C)C)[O:10][Mg:11]Br.[OH3+]>>[H-:21].CC(=C)C1(C(=C)[CH2:20][O:10]1)C.[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21
2644

---

[H:24][C:11](=[C:10]([C:12]([H:26])([H:27])[H:28])[C:8]([C:6](=[C:7]([H:19])[H:20])[C:4]([H:16])([H:17])[H:18])([C:9]([H:21])([H:22])[H:23])[O:3][Mg:2][Br:13])[H:25].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '7\tpi\t6\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].CC(=C)C(C)(C(=C)C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C(=C)C)C(=C)C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > π^*_C=C CC(=C)C(C)([C:21](=[CH2:20])C)[O:10][Mg:11]Br.[OH3+]>>C[C-:21]1[CH2:20][O:10]C1(C)C(=C)C.[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21
2644

---

[H:24][C:11](=[C:10]([C:12]([H:26])([H:27])[H:28])[C:8]([C:6](=[C:7]([H:19])[H:20])[C:4]([H:16])([H:17])[H:18])([C:9]([H:21])([H:22])[H:23])[O:3][Mg:2][Br:13])[H:25].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('6\tsigma\t8\t2', '1\tsigma\t5\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].CC(=C)C(C)(C(=C)C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C(=C)C)C(=C)C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC(=C)[C:11](C)([C:10](=C)C)O[Mg]Br>>[H:20][C:10](=C)C.CC(=C)[C+:11](C)O[Mg]Br.[OH2:21] 10,11=10,20;20,21=21
2644

---

[H:24][C:11](=[C:10]([C:12]([H:26])([H:27])[H:28])[C:8]([C:6](=[C:7]([H:19])[H:20])[C:4]([H:16])([H:17])[H:18])([C:9]([H:21])([H:22])[H:23])[O:3][Mg:2][Br:13])[H:25].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('8\tsigma\t9\t2', '1\tsigma\t5\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].CC(=C)C(C)(C(=C)C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C(=C)C)C(=C)C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC(=C)[C:10]([CH3:11])(C(=C)C)O[Mg]Br>>[H:20][C:10](C(=C)C)(C(=C)C)O[Mg]Br.[CH3+:11].[OH2:21] 10,11=10,20;20,21=21
2644

---

[H:24][C:11](=[C:10]([C:12]([H:26])([H:27])[H:28])[C:8]([C:6](=[C:7]([H:19])[H:20])[C:4]([H:16])([H:17])[H:18])([C:9]([H:21])([H:22])[H:23])[O:3][Mg:2][Br:13])[H:25].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('16\tsigma\t4\t2', '1\tsigma\t5\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].CC(=C)C(C)(C(=C)C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C(=C)C)C(=C)C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C(=C)C(C)(C(=C)C)O[Mg]Br.[H:20][OH2+:21]>>[H:10][H:20].CC(=C)C(C)(C(=C)[CH2+:11])O[Mg]Br.[OH2:21] 10,11=10,20;20,21=21
2644

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tpi\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C C[C:21](=[O:20])[O-:10].[OH3+]>>C[C-:21]1[O:20][O:10]1.[OH3+] 10=20;20,21=21
2647

---

[H:16][C:6](=[C:5]([C:4]([H:13])([H:14])[H:15])[C@@:1]([C:7]([H:18])([H:19])[H:20])([O:3][C:9](=[O:11])[C:12]([H:21])([H:22])[H:23])[O:2][Mg:10][Br:8])[H:17]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '7\tsigma\t18\t2')
σ_O-Mg > σ^*_C-O CC(=C)[C@@:20](C)([O:21]C(=O)C)[O:10][Mg:11]Br>>CC(=C)[C@@:20](=[O:10])C.CC(=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_C-H [H:21][CH2:20][C@](C(=C)C)(OC(=O)C)[O:10][Mg:11]Br>>[H-:21].CC(=C)[C@@]1([CH2:20][O:10]1)OC(=O)C.[Mg+:11]Br 10,11=10,20;20,21=21
2650

---

[H:16][C:6](=[C:5]([C:4]([H:13])([H:14])[H:15])[C@@:1]([C:7]([H:18])([H:19])[H:20])([O:3][C:9](=[O:11])[C:12]([H:21])([H:22])[H:23])[O:2][Mg:10][Br:8])[H:17]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-O CC(=C)[C@@:20](C)([O:21]C(=O)C)[O:10][Mg:11]Br>>CC(=C)[C@@:20](=[O:10])C.CC(=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][C:11](=C)[C@@:20](C)([O:21]C(=O)C)O[Mg]Br>>CC(=O)[O-:21].[CH3:10][C@@:20](C)([C+:11]=C)O[Mg]Br 10,11=10,20;20,21=21
2650

---

[H:10016][C:10006](=[C:10005]([C:10004]([H:10013])([H:10014])[H:10015])[C@@:10001]([C:10007]([H:10018])([H:10019])[H:10020])([O:10003][C:10009](=[O:10011])[C:10012]([H:10021])([H:10022])[H:10023])[O:10002][Mg:10010][Br:10008])[H:10017].[H:16][C:6](=[C:5]([C:4]([H:13])([H:14])[H:15])[C@@:1]([C:7]([H:18])([H:19])[H:20])([O:3][C:9](=[O:11])[C:12]([H:21])([H:22])[H:23])[O:2][Mg:10][Br:8])[H:17]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-O CC(=C)[C@@](C)(OC(=O)C)O[Mg]Br.CC(=C)[C@@:20](C)([O:21]C(=O)C)[O:10][Mg:11]Br>>CC(=C)[C@@:20](=[O:10])C.CC(=C)[C@@](C)(OC(=O)C)O[Mg]Br.CC(=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-C > σ^*_C-O CC(=C)[C@@:11](C)([O:10]C(=O)C)O[Mg]Br.CC(=C)[C@@:20](C)([O:21]C(=O)C)O[Mg]Br>>CC(=C)[C@@+:11](C)O[Mg]Br.CC(=C)[C@:20](C)([O:10]C(=O)C)O[Mg]Br.CC(=O)[O-:21] 10,11=10,20;20,21=21
2652

---

[H:23][C:10](=[C:5]([C:9]([H:20])([H:21])[H:22])[Mg:6][Br:11])[H:24].[H:17][C:8]([H:18])([H:19])[C:1](=[O:2])[O:7][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('10\tsigma\t23\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O CCO[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CCO[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]=C(C)[Mg]Br.CCO[C:20](=[O:21])C>>[H+:11].CCO[C:20](C)([CH:10]=C(C)[Mg]Br)[O-:21] 10,11=10,20;20,21=21
2653

---

[H:23][C:10](=[C:5]([C:9]([H:20])([H:21])[H:22])[Mg:6][Br:11])[H:24].[H:17][C:8]([H:18])([H:19])[C:1](=[O:2])[O:7][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('11\tsp3\tNone\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O CCO[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CCO[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
n_Br > π^*_C=O CCO[C:20](=[O:21])C.CC(=C)[Mg][Br:10]>>CCO[C:20](C)([O-:21])[Br+:10][Mg]C(=C)C 10=20;20,21=21
2653

---

[H:20][C:8](=[C:7]([C:9]([H:22])([H:23])[H:24])[C@@:1]([C:6]([H:17])([H:18])[H:19])([O:3][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[O:2][Mg:10][Br:11])[H:21]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('5\tsigma\t15\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-O CC[O:21][C@:20](C)(C(=C)C)[O:10][Mg:11]Br>>CC[O-:21].CC(=C)[C@@:20](=[O:10])C.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C)[O:21][C@:20](C)(C(=C)C)O[Mg]Br>>[H+:11].C[CH:10]([C@@:20](C)(C(=C)C)O[Mg]Br)[O-:21] 10,11=10,20;20,21=21
2656

---

[H:20][C:8](=[C:7]([C:9]([H:22])([H:23])[H:24])[C@@:1]([C:6]([H:17])([H:18])[H:19])([O:3][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[O:2][Mg:10][Br:11])[H:21]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('7\tpi\t8\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-O CC[O:21][C@:20](C)(C(=C)C)[O:10][Mg:11]Br>>CC[O-:21].CC(=C)[C@@:20](=[O:10])C.[Mg+:11]Br 10,11=10,20;20,21=21
π_C=C > σ^*_C-O CC[O:21][C@:20](C)([C:10](=[CH2:11])C)O[Mg]Br>>CC[O-:21].C[C:10](=[C@@:20](C)O[Mg]Br)[CH2+:11] 10,11=10,20;20,21=21
2656

---

[H:10020][C:10008](=[C:10007]([C:10009]([H:10022])([H:10023])[H:10024])[C@@:10001]([C:10006]([H:10017])([H:10018])[H:10019])([O:10003][C:10005]([H:10015])([H:10016])[C:10004]([H:10012])([H:10013])[H:10014])[O:10002][Mg:10010][Br:10011])[H:10021].[H:20][C:8](=[C:7]([C:9]([H:22])([H:23])[H:24])[C@@:1]([C:6]([H:17])([H:18])[H:19])([O:3][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[O:2][Mg:10][Br:11])[H:21]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '10010\tsigma\t10011\t2')
σ_O-Mg > σ^*_C-O CCO[C@](C)(C(=C)C)O[Mg]Br.CC[O:21][C@:20](C)(C(=C)C)[O:10][Mg:11]Br>>CC[O-:21].CCO[C@](C)(C(=C)C)O[Mg]Br.CC(=C)[C@@:20](=[O:10])C.[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_Mg-Br CCO[C@](C)(C(=C)C)O[Mg:20][Br:21].CCO[C@](C)(C(=C)C)[O:10][Mg:11]Br>>CCO[C@](C)(C(=C)C)O[Mg:20][O:10][C@@](C)(C(=C)C)OCC.[Mg+:11]Br.[Br-:21] 10,11=10,20;20,21=21
2657

---

[H:15][C:7](=[C:4]([C:1](=[O:2])[C:8]([H:17])([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:16].[H:23][C:10](=[C:5]([C:9]([H:20])([H:21])[H:22])[Mg:6][Br:11])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '12\tsigma\t3\t2; 4\tpi\t7\t2')
σ_C-Mg > π^*_C=O CC(=C)[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CC(=C)[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C > π^*_C=C [H:20][CH2:21][C:22](=[CH2:23])C(=O)C.C[C:10](=C)[Mg:11]Br>>[H:20][C:10](=C)C.CC(=O)[C:22](=[CH2:21])[CH2-:23].[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
2662

---

[H:15][C:7](=[C:4]([C:1](=[O:2])[C:8]([H:17])([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:16].[H:23][C:10](=[C:5]([C:9]([H:20])([H:21])[H:22])[Mg:6][Br:11])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '12\tsigma\t3\t2; 4\tsigma\t1\t2')
σ_C-Mg > π^*_C=O CC(=C)[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CC(=C)[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=C)[C:23](=O)C.C[C:10](=C)[Mg:11]Br>>[H:20][C:10](=C)C.C[C-:23]=O.C=[C:22]=[CH2:21].[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
2662

---

[H:15][C:7](=[C:4]([C:1](=[O:2])[C:8]([H:17])([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:16].[H:23][C:10](=[C:5]([C:9]([H:20])([H:21])[H:22])[Mg:6][Br:11])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '7\tpi\t4\t2; 1\tsigma\t8\t2')
σ_C-Mg > π^*_C=O CC(=C)[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CC(=C)[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > π^*_C=C > σ^*_C-C C[C:21](=[CH2:20])[C:22](=O)[CH3:23].C[C:10](=C)[Mg:11]Br>>[CH3-:23].C[C:10](=C)[CH2:20][C:21](=[C:22]=O)C.[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
2662

---

[H:15][C:7](=[C:4]([C:1](=[O:2])[C:8]([H:17])([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:16].[H:23][C:10](=[C:5]([C:9]([H:20])([H:21])[H:22])[Mg:6][Br:11])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('6\tsigma\t11\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O CC(=C)[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CC(=C)[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_Mg-Br > π^*_C=O CC(=C)[C:20](=[O:21])C.CC(=C)[Mg:10][Br:11]>>CC(=C)[C:20](C)([O-:21])[Mg:10]C(=C)C.[Br+:11] 10,11=10,20;20,21=21
2662

---

[H:24][C:11](=[C:10]([C:12]([H:26])([H:27])[H:28])[C:8]([C:6](=[C:7]([H:19])[H:20])[C:4]([H:16])([H:17])[H:18])([C:9]([H:21])([H:22])[H:23])[O:3][Mg:2][Br:13])[H:25].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('13\tsigma\t2\t2', '1\tsigma\t5\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].CC(=C)C(C)(C(=C)C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C(=C)C)C(=C)C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_Br-Mg > σ^*_H-O [H:20][OH2+:21].CC(=C)C(C)(C(=C)C)O[Mg:11][Br:10]>>[H:20][Br:10].CC(=C)C(C)(C(=C)C)O[Mg+:11].[OH2:21] 10,11=10,20;20,21=21
2665

---

[H:10024][C:10011](=[C:10010]([C:10012]([H:10026])([H:10027])[H:10028])[C:10008]([C:10006](=[C:10007]([H:10019])[H:10020])[C:10004]([H:10016])([H:10017])[H:10018])([C:10009]([H:10021])([H:10022])[H:10023])[O:10003][Mg:10002][Br:10013])[H:10025].[H:24][C:11](=[C:10]([C:12]([H:26])([H:27])[H:28])[C:8]([C:6](=[C:7]([H:19])[H:20])[C:4]([H:16])([H:17])[H:18])([C:9]([H:21])([H:22])[H:23])[O:3][Mg:2][Br:13])[H:25].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10002\tsigma\t10013\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].CC(=C)C(C)(C(=C)C)O[Mg]Br.CC(=C)C(C)(C(=C)C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C(=C)C)C(=C)C.CC(=C)C(C)(C(=C)C)O[Mg]Br.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_Mg-Br CC(=C)C(C)(C(=C)C)O[Mg:20][Br:21].CC(=C)C(C)(C(=C)C)[O:10][Mg:11]Br.[OH3+]>>CC(=C)C(C)(C(=C)C)O[Mg:20][O:10]C(C)(C(=C)C)C(=C)C.[OH3+].[Mg+:11]Br.[Br-:21] 10,11=10,20;20,21=21
2666

---

[H:20][C:8](=[C:7]([C:9]([H:22])([H:23])[H:24])[C@:1]([C:6]([H:17])([H:18])[H:19])([O:3][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[O:2][Mg:10][Br:11])[H:21]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '15\tsigma\t5\t2; 3\tsigma\t1\t2')
σ_O-Mg > σ^*_C-O CC[O:21][C@@:20](C)(C(=C)C)[O:10][Mg:11]Br>>CC[O-:21].CC(=C)[C@:20](=[O:10])C.[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_H-C > σ^*_O-C [H:20][CH:21](C)[O:22][C@@:23](C)(C(=C)C)[O:10][Mg:11]Br>>[H:20][O:10][C@@-:23](C)C(=C)C.C[CH:21]=[O:22].[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
2668

---

[H:20][C:8](=[C:7]([C:9]([H:22])([H:23])[H:24])[C@:1]([C:6]([H:17])([H:18])[H:19])([O:3][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[O:2][Mg:10][Br:11])[H:21]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '7\tpi\t8\t2')
σ_O-Mg > σ^*_C-O CC[O:21][C@@:20](C)(C(=C)C)[O:10][Mg:11]Br>>CC[O-:21].CC(=C)[C@:20](=[O:10])C.[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > π^*_C=C CCO[C@@](C)([C:20](=[CH2:21])C)[O:10][Mg:11]Br>>CCO[C@]1([C:20]([O:10]1)(C)[CH2-:21])C.[Mg+:11]Br 10,11=10,20;20,21=21
2668

---

[H:20][C:8](=[C:7]([C:9]([H:22])([H:23])[H:24])[C@:1]([C:6]([H:17])([H:18])[H:19])([O:3][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[O:2][Mg:10][Br:11])[H:21]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('10\tsigma\t11\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-O CC[O:21][C@@:20](C)(C(=C)C)[O:10][Mg:11]Br>>CC[O-:21].CC(=C)[C@:20](=[O:10])C.[Mg+:11]Br 10,11=10,20;20,21=21
σ_Mg-Br > σ^*_C-O CC[O:21][C@@:20](C)(C(=C)C)O[Mg:10][Br:11]>>CC[O-:21].CC(=C)[C@@:20]1(O[Mg:10]1)C.[Br+:11] 10,11=10,20;20,21=21
2668

---

[H:10020][C:10008](=[C:10007]([C:10009]([H:10022])([H:10023])[H:10024])[C@:10001]([C:10006]([H:10017])([H:10018])[H:10019])([O:10003][C:10005]([H:10015])([H:10016])[C:10004]([H:10012])([H:10013])[H:10014])[O:10002][Mg:10010][Br:10011])[H:10021].[H:20][C:8](=[C:7]([C:9]([H:22])([H:23])[H:24])[C@:1]([C:6]([H:17])([H:18])[H:19])([O:3][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[O:2][Mg:10][Br:11])[H:21]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-O CCO[C@@](C)(C(=C)C)O[Mg]Br.CC[O:21][C@@:20](C)(C(=C)C)[O:10][Mg:11]Br>>CC[O-:21].CCO[C@@](C)(C(=C)C)O[Mg]Br.CC(=C)[C@:20](=[O:10])C.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-O > σ^*_C-O CC[O:11][C@@:10](C)(C(=C)C)O[Mg]Br.CC[O:21][C@@:20](C)(C(=C)C)O[Mg]Br>>CC[O-:21].CC[O+:11].CC(=C)[C@@:10](C)([C@:20](C)(C(=C)C)O[Mg]Br)O[Mg]Br 10,11=10,20;20,21=21
2670

---

[H:30][C:12](=[C:5]([C:11]([H:27])([H:28])[H:29])[Mg:6][Br:13])[H:31].[H:24][C:10]([H:25])([H:26])[C:1](=[O:2])[N:7]([C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '1\tsigma\t10\t2')
σ_C-Mg > π^*_C=O CCN(CC)[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CCN(CC)[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_C-C CCN(CC)[C:20](=O)[CH3:21].C[C:10](=C)[Mg:11]Br>>[CH3-:21].CCN(CC)[C:20](=O)[C:10](=C)C.[Mg+:11]Br 10,11=10,20;20,21=21
2671

---

[H:30][C:12](=[C:5]([C:11]([H:27])([H:28])[H:29])[Mg:6][Br:13])[H:31].[H:24][C:10]([H:25])([H:26])[C:1](=[O:2])[N:7]([C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tpi\t12\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O CCN(CC)[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CCN(CC)[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
π_C=C > π^*_C=O CCN(CC)[C:20](=[O:21])C.C[C:10](=[CH2:11])[Mg]Br>>CCN(CC)[C:20](C)([C:10](C)([CH2+:11])[Mg]Br)[O-:21] 10,11=10,20;20,21=21
2671

---

[H:30][C:12](=[C:5]([C:11]([H:27])([H:28])[H:29])[Mg:6][Br:13])[H:31].[H:24][C:10]([H:25])([H:26])[C:1](=[O:2])[N:7]([C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('12\tpi\t5\t2; 6\tsigma\t13\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O CCN(CC)[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CCN(CC)[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_Mg-Br > π_C=C > π^*_C=O CCN(CC)[C:20](=[O:21])C.C[C:11](=[CH2:10])[Mg:12][Br:13]>>CCN(CC)[C:20](C)([CH2:10][C:11](=[Mg:12])C)[O-:21].[Br+:13] 10,11=10,20;12,13=11,12;20,21=21
2671

---

[H:30][C:12](=[C:5]([C:11]([H:27])([H:28])[H:29])[Mg:6][Br:13])[H:31].[H:24][C:10]([H:25])([H:26])[C:1](=[O:2])[N:7]([C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('17\tsigma\t4\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O CCN(CC)[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CCN(CC)[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11](C)N(CC)[C:20](=[O:21])C.CC(=C)[Mg]Br>>[H:10][C:20](C)(N(CC)[CH+:11]C)[O-:21].CC(=C)[Mg]Br 10,11=10,20;20,21=21
2671

---

[H:30][C:12](=[C:5]([C:11]([H:27])([H:28])[H:29])[Mg:6][Br:13])[H:31].[H:24][C:10]([H:25])([H:26])[C:1](=[O:2])[N:7]([C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('30\tsigma\t12\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O CCN(CC)[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CCN(CC)[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11]=C(C)[Mg]Br.CCN(CC)[C:20](=[O:21])C>>[H:10][C:20](C)(N(CC)CC)[O-:21].CC(=[CH+:11])[Mg]Br 10,11=10,20;20,21=21
2671

---

[H:27][C:11](=[C:9]([C:12]([H:29])([H:30])[H:31])[C@@:1]([C:8]([H:24])([H:25])[H:26])([N:3]([C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[H:23])[O:2][Mg:10][Br:13])[H:28]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-N CC[N:21](CC)[C@:20](C)(C(=C)C)[O:10][Mg:11]Br>>CC[N-:21]CC.CC(=C)[C@@:20](=[O:10])C.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > σ^*_C-N [CH3:10][CH2:11][N:21](CC)[C@:20](C)(C(=C)C)O[Mg]Br>>CC[N-:21][CH2+:11].CC(=C)[C@:20](C)([CH3:10])O[Mg]Br 10,11=10,20;20,21=21
2674

---

[H:10027][C:10011](=[C:10009]([C:10012]([H:10029])([H:10030])[H:10031])[C@@:10001]([C:10008]([H:10024])([H:10025])[H:10026])([N:10003]([C:10005]([H:10017])([H:10018])[C:10004]([H:10014])([H:10015])[H:10016])[C:10006]([H:10019])([H:10020])[C:10007]([H:10021])([H:10022])[H:10023])[O:10002][Mg:10010][Br:10013])[H:10028].[H:27][C:11](=[C:9]([C:12]([H:29])([H:30])[H:31])[C@@:1]([C:8]([H:24])([H:25])[H:26])([N:3]([C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[H:23])[O:2][Mg:10][Br:13])[H:28]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '10010\tsigma\t10013\t2')
σ_O-Mg > σ^*_C-N CCN(CC)[C@](C)(C(=C)C)O[Mg]Br.CC[N:21](CC)[C@:20](C)(C(=C)C)[O:10][Mg:11]Br>>CC[N-:21]CC.CCN(CC)[C@](C)(C(=C)C)O[Mg]Br.CC(=C)[C@@:20](=[O:10])C.[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_Mg-Br CCN(CC)[C@](C)(C(=C)C)O[Mg:20][Br:21].CCN(CC)[C@](C)(C(=C)C)[O:10][Mg:11]Br>>CCN(CC)[C@](C)(C(=C)C)O[Mg:20][O:10][C@@](C)(C(=C)C)N(CC)CC.[Mg+:11]Br.[Br-:21] 10,11=10,20;20,21=21
2675

---

[H:10027][C:10011](=[C:10009]([C:10012]([H:10029])([H:10030])[H:10031])[C@@:10001]([C:10008]([H:10024])([H:10025])[H:10026])([N:10003]([C:10005]([H:10017])([H:10018])[C:10004]([H:10014])([H:10015])[H:10016])[C:10006]([H:10019])([H:10020])[C:10007]([H:10021])([H:10022])[H:10023])[O:10002][Mg:10010][Br:10013])[H:10028].[H:27][C:11](=[C:9]([C:12]([H:29])([H:30])[H:31])[C@@:1]([C:8]([H:24])([H:25])[H:26])([N:3]([C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[H:23])[O:2][Mg:10][Br:13])[H:28]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-N CCN(CC)[C@](C)(C(=C)C)O[Mg]Br.CC[N:21](CC)[C@:20](C)(C(=C)C)[O:10][Mg:11]Br>>CC[N-:21]CC.CCN(CC)[C@](C)(C(=C)C)O[Mg]Br.CC(=C)[C@@:20](=[O:10])C.[Mg+:11]Br 10,11=10,20;20,21=21
n_N > σ^*_C-N CC[N:10](CC)[C@](C)(C(=C)C)O[Mg]Br.CC[N:21](CC)[C@:20](C)(C(=C)C)O[Mg]Br>>CC[N-:21]CC.CC[N+:10](CC)([C@](C)(C(=C)C)O[Mg]Br)[C@@:20](C)(C(=C)C)O[Mg]Br 10=20;20,21=21
2676

---

[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[N-:2][C:6]([H:15])([H:16])[C:7]([H:17])([H:18])[H:19].[H:10001][O+:10005]([H:10008])[H:10009].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsigma\t10001\t2', '1\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][OH2+:21].CC[N-:10]CC.[OH3+]>>[H:20][N:10](CC)CC.[OH3+].[OH2:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH2+:10].[H:20][OH2+:21].CC[N-]CC>>[H+:11].[H:20][OH2+:10].CC[N-]CC.[OH2:21] 10,11=10,20;20,21=21
2679

---

[H:15][C:7](=[C:4]([C:1](=[O:2])[C:8]([H:17])([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:16].[H:23][C:10](=[C:5]([C:9]([H:20])([H:21])[H:22])[Mg:6][Br:11])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '2\tpi\t1\t2; 4\tpi\t7\t2')
σ_C-Mg > π^*_C=O CC(=C)[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CC(=C)[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > π^*_O=C > π^*_C=C C[C:22](=[CH2:23])[C:21](=[O:20])C.C[C:10](=C)[Mg:11]Br>>C[C:22](=[C:21](C)[O:20][C:10](=C)C)[CH2-:23].[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
2680

---

[H:15][C:7](=[C:4]([C:1](=[O:2])[C:8]([H:17])([H:18])[H:19])[C:3]([H:12])([H:13])[H:14])[H:16].[H:23][C:10](=[C:5]([C:9]([H:20])([H:21])[H:22])[Mg:6][Br:11])[H:24]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('10\tsigma\t23\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O CC(=C)[C:20](=[O:21])C.C[C:10](=C)[Mg:11]Br>>CC(=C)[C:20](C)([C:10](=C)C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]=C(C)[Mg]Br.CC(=C)[C:20](=[O:21])C>>[H+:11].CC(=C)[C:20](C)([CH:10]=C(C)[Mg]Br)[O-:21] 10,11=10,20;20,21=21
2680

---

[H:24][C:11](=[C:10]([C:12]([H:26])([H:27])[H:28])[C:8]([C:6](=[C:7]([H:19])[H:20])[C:4]([H:16])([H:17])[H:18])([C:9]([H:21])([H:22])[H:23])[O:3][Mg:2][Br:13])[H:25].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '16\tsigma\t4\t2; 6\tpi\t7\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].CC(=C)C(C)(C(=C)C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C(=C)C)C(=C)C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_H-C > π^*_C=C [H:20][CH2:21][C:22](=[CH2:23])C(C)(C(=C)C)[O:10][Mg:11]Br.[OH3+]>>[H:20][O:10]C(C)(C(=C)C)[C:22](=[CH2:21])[CH2-:23].[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
2683

---

[H:24][C:11](=[C:10]([C:12]([H:26])([H:27])[H:28])[C:8]([C:6](=[C:7]([H:19])[H:20])[C:4]([H:16])([H:17])[H:18])([C:9]([H:21])([H:22])[H:23])[O:3][Mg:2][Br:13])[H:25].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '8\tsigma\t6\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].CC(=C)C(C)(C(=C)C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C(=C)C)C(=C)C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_C-C CC(=C)[C:20](C)([C:21](=C)C)[O:10][Mg:11]Br.[OH3+]>>C[C-:21]=C.CC(=C)[C:20](=[O:10])C.[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21
2683

---

[H:24][C:11](=[C:10]([C:12]([H:26])([H:27])[H:28])[C:8]([C:6](=[C:7]([H:19])[H:20])[C:4]([H:16])([H:17])[H:18])([C:9]([H:21])([H:22])[H:23])[O:3][Mg:2][Br:13])[H:25].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('2\tsigma\t13\t2', '1\tsigma\t5\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].CC(=C)C(C)(C(=C)C)[O:10][Mg:11]Br>>[H:20][O:10]C(C)(C(=C)C)C(=C)C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_Mg-Br > σ^*_H-O [H:20][OH2+:21].CC(=C)C(C)(C(=C)C)O[Mg:10][Br:11]>>[H:20][Mg:10]OC(C)(C(=C)C)C(=C)C.[OH2:21].[Br+:11] 10,11=10,20;20,21=21
2683

---

[H:27][C:11](=[C:9]([C:12]([H:29])([H:30])[H:31])[C@:1]([C:8]([H:24])([H:25])[H:26])([N:3]([C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[H:23])[O:2][Mg:10][Br:13])[H:28]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('11\tpi\t9\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-N CC[N:21](CC)[C@@:20](C)(C(=C)C)[O:10][Mg:11]Br>>CC[N-:21]CC.CC(=C)[C@:20](=[O:10])C.[Mg+:11]Br 10,11=10,20;20,21=21
π_C=C > σ^*_C-N CC[N:21](CC)[C@@:20](C)([C:11](=[CH2:10])C)O[Mg]Br>>CC[N-:21]CC.C[C+:11]1[CH2:10][C@@:20]1(C)O[Mg]Br 10,11=10,20;20,21=21
2686

---

[H:18][C:8](=[C:1]([C:7]([H:15])([H:16])[H:17])[Mg:2][Br:9])[H:19].[H:10][C:5]([H:11])([H:12])[C:6]([H:13])([H:14])[C:3]#[N:4]
('1\tsigma\t2\t2', '3\tpi\t4\t2') ('7\tsigma\t15\t2', '3\tpi\t4\t2')
σ_C-Mg > π^*_C#N CC[C:20]#[N:21].C[C:10](=C)[Mg:11]Br>>CC[C:20](=[N-:21])[C:10](=C)C.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-H > π^*_C#N [H:11][CH2:10]C(=C)[Mg]Br.CC[C:20]#[N:21]>>[H+:11].CC[C:20](=[N-:21])[CH2:10]C(=C)[Mg]Br 10,11=10,20;20,21=21
2689

---

[H:10018][C:10008](=[C:10001]([C:10007]([H:10015])([H:10016])[H:10017])[Mg:10002][Br:10009])[H:10019].[H:18][C:8](=[C:1]([C:7]([H:15])([H:16])[H:17])[Mg:2][Br:9])[H:19].[H:10][C:5]([H:11])([H:12])[C:6]([H:13])([H:14])[C:3]#[N:4]
('1\tsigma\t2\t2', '3\tpi\t4\t2') ('1\tsigma\t2\t2', '10018\tsigma\t10008\t2; 10001\tsigma\t10007\t2')
σ_C-Mg > π^*_C#N CC[C:20]#[N:21].CC(=C)[Mg]Br.C[C:10](=C)[Mg:11]Br>>CC[C:20](=[N-:21])[C:10](=C)C.CC(=C)[Mg]Br.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[C:22]([CH3:23])[Mg]Br.CCC#N.C[C:10](=C)[Mg:11]Br>>[H:20][C:10](=C)C.[CH3-:23].CCC#N.[CH:21]#[C:22][Mg]Br.[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
2690

---

[H:19][C:10](=[C:9](/[C:7](=[N:3]/[Mg:2][Br:8])/[C:6]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[C:11]([H:21])([H:22])[H:23])[H:20].[H:1][O+:5]([H:12])[H:13]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '6\tsigma\t17\t2')
σ_N-Mg > σ^*_H-O [H:20][OH2+:21].CC/C(=[N:10]\[Mg:11]Br)/C(=C)C>>[H:20]/[N:10]=C(\CC)/C(=C)C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_N-Mg > σ^*_C-H [H:21][CH:20](C)/C(=[N:10]\[Mg:11]Br)/C(=C)C.[OH3+]>>[H-:21].C[CH:20]1C(=[N:10]1)C(=C)C.[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21
2692

---

[H:19][C:10](=[C:9](/[C:7](=[N:3]/[Mg:2][Br:8])/[C:6]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16])[C:11]([H:21])([H:22])[H:23])[H:20].[H:1][O+:5]([H:12])[H:13]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '7\tsigma\t9\t2')
σ_N-Mg > σ^*_H-O [H:20][OH2+:21].CC/C(=[N:10]\[Mg:11]Br)/C(=C)C>>[H:20]/[N:10]=C(\CC)/C(=C)C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_N-Mg > σ^*_C-C CC/[C:20](=[N:10]\[Mg:11]Br)/[C:21](=C)C.[OH3+]>>CC[C:20]#[N:10].C[C-:21]=C.[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21
2692

---

[H:10017][C:10007](=[C:10005]([C:10008]([H:10019])([H:10020])[H:10021])[C:10003]([C:10001]([H:10012])([H:10013])[C:10002]([H:10014])([H:10015])[H:10016])([N+:10004]([H:10010])([H:10009])[H:10011])[O:10006][H:10022])[H:10018].[H:17][C:7](=[C:5]([C:8]([H:19])([H:20])[H:21])[C:3]([C:1]([H:12])([H:13])[C:2]([H:14])([H:15])[H:16])([N+:4]([H:10])([H:9])[H:11])[O:6][H:22])[H:18]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('10007\tpi\t10005\t2; 10003\tsigma\t10006\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CCC(C(=C)C)([NH3+])O.CC[C:20](C(=C)C)([NH3+:21])[OH:10]>>CC[C:20](=[OH+:10])C(=C)C.CCC(C(=C)C)([NH3+])O.[NH3:21] 10=20;20,21=21
σ_C-O > π_C=C > σ^*_C-N CC[C:12]([C:11](=[CH2:10])C)([NH3+])[OH:13].CC[C:20](C(=C)C)([NH3+:21])O>>CC[C:12](=[C:11](C)[CH2:10][C:20](CC)(C(=C)C)O)[NH3+].[NH3:21].[OH+:13] 10,11=10,20;12,13=11,12;20,21=21
2697

---

[H:20][C:8](=[C:5]([C:7]([H:17])([H:18])[H:19])[Mg:6][Br:9])[H:21].[H:13]/[C:1](=[N:2]\[C:4]([H:14])([H:15])[H:16])/[C:3]([H:10])([H:11])[H:12]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '2\tsigma\t4\t2')
σ_C-Mg > π^*_C=N C/[CH:20]=[N:21]/C.C[C:10](=C)[Mg:11]Br>>C[CH:20]([C:10](=C)C)[N-:21]C.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_N-C C/C=[N:20]/[CH3:21].C[C:10](=C)[Mg:11]Br>>[CH3-:21].C/C=[N:20]/[C:10](=C)C.[Mg+:11]Br 10,11=10,20;20,21=21
2698

---

[H:20][C:8](=[C:5]([C:7]([H:17])([H:18])[H:19])[Mg:6][Br:9])[H:21].[H:13]/[C:1](=[N:2]\[C:4]([H:14])([H:15])[H:16])/[C:3]([H:10])([H:11])[H:12]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '14\tsigma\t4\t2')
σ_C-Mg > π^*_C=N C/[CH:20]=[N:21]/C.C[C:10](=C)[Mg:11]Br>>C[CH:20]([C:10](=C)C)[N-:21]C.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C [H:20][CH2:21]/N=C/C.C[C:10](=C)[Mg:11]Br>>[H:20][C:10](=C)C.C/C=N/[CH2-:21].[Mg+:11]Br 10,11=10,20;20,21=21
2698

---

[H:20][C:8](=[C:5]([C:7]([H:17])([H:18])[H:19])[Mg:6][Br:9])[H:21].[H:13]/[C:1](=[N:2]\[C:4]([H:14])([H:15])[H:16])/[C:3]([H:10])([H:11])[H:12]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('14\tsigma\t4\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=N C/[CH:20]=[N:21]/C.C[C:10](=C)[Mg:11]Br>>C[CH:20]([C:10](=C)C)[N-:21]C.[Mg+:11]Br 10,11=10,20;20,21=21
σ_H-C > π^*_C=N [H:10][CH2:11]/[N:21]=[CH:20]/C.CC(=C)[Mg]Br>>[H:10][CH:20](C)[N-:21][CH2+:11].CC(=C)[Mg]Br 10,11=10,20;20,21=21
2698

---

[H:18][C:9](=[C:8]([C:10]([H:20])([H:21])[H:22])[C@:6]([H:7])([C:4]([H:15])([H:16])[H:17])[N:3]([C:11]([H:23])([H:24])[H:25])[Mg:2][Br:12])[H:19].[H:10001][O+:10005]([H:10013])[H:10014].[H:1][O+:5]([H:13])[H:14]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
σ_N-Mg > σ^*_H-O [H:20][OH2+:21].C[C@@H](C(=C)C)[N:10](C)[Mg:11]Br.[OH3+]>>[H:20][N:10](C)[C@@H](C)C(=C)C.[OH3+].[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](C(=C)C)N(C)[Mg]Br.[OH3+:10]>>[H:20][OH3+2:10].C[C@@H](C(=C)C)N(C)[Mg]Br.[OH2:21] 10=20;20,21=21
2706

---

[H:12][C:4](=[C:5]([C:3]([H:9])([H:10])[H:11])[Mg:6][Br:7])[H:13].[C:1](=[O:8])=[O:2]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '4\tsigma\t12\t2')
σ_C-Mg > π^*_C=O C[C:10](=C)[Mg:11]Br.[C:20](=O)=[O:21]>>C[C:10](=C)[C:20](=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_C-H [H:21][CH:20]=[C:10](C)[Mg:11]Br.C(=O)=O>>[H-:21].C[C:10]#[CH:20].C(=O)=O.[Mg+:11]Br 10,11=10,20;20,21=21
2707

---

[H:16][C:7](=[C:6]([C:8](=[O:9])[O:3][Mg:2][Br:10])[C:4]([H:13])([H:14])[H:15])[H:17].[H:1][O+:5]([H:11])[H:12]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '16\tsigma\t7\t2; 6\tsigma\t8\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].CC(=C)C(=O)[O:10][Mg:11]Br>>[H:20][O:10]C(=O)C(=C)C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[C:22](C)[C:23](=O)[O:10][Mg:11]Br.[OH3+]>>[H:20][O:10][C-:23]=O.C[C:22]#[CH:21].[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
2710

---

[H:16][C:7](=[C:6]([C:8](=[O:9])[O:3][Mg:2][Br:10])[C:4]([H:13])([H:14])[H:15])[H:17].[H:1][O+:5]([H:11])[H:12]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '9\tpi\t8\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].CC(=C)C(=O)[O:10][Mg:11]Br>>[H:20][O:10]C(=O)C(=C)C.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > π^*_O=C CC(=C)[C:21](=[O:20])[O:10][Mg:11]Br.[OH3+]>>CC(=C)[C-:21]1[O:20][O:10]1.[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21
2710

---

[H:21][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:20])[H:19])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:17]([H:30])([H:31])[C:1](=[O:2])[Cl:18]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '12\tsigma\t24\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C[C:20](=[O:21])Cl>>[Li][Cu+:11]c1ccccc1.C[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-Cu > σ^*_C-H [H:21][C:20]1=CC=CC=[C:10]1[Cu:11]([Li])c2ccccc2.CC(=O)Cl>>[H-:21].[Li][Cu+:11]c1ccccc1.CC(=O)Cl.C1=CC=[C:20]=[C:10]=C1 10,11=10,20;20,21=21
2713

---

[H:21][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:20])[H:19])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:17]([H:30])([H:31])[C:1](=[O:2])[Cl:18]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('16\tpi\t5\t2; 6\tsigma\t3\t2', '1\tpi\t2\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C[C:20](=[O:21])Cl>>[Li][Cu+:11]c1ccccc1.C[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_Cu-Li > π_C=C > π^*_C=O [Li:13][Cu:12](c1ccccc1)[C:11]2=[CH:10]C=CC=C2.C[C:20](=[O:21])Cl>>[Li+:13].C[C:20]([CH:10]1C=CC=C[C:11]1=[Cu:12]c2ccccc2)([O-:21])Cl 10,11=10,20;12,13=11,12;20,21=21
2713

---

[H:21][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:20])[H:19])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:17]([H:30])([H:31])[C:1](=[O:2])[Cl:18]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('13\tsigma\t14\t2', '1\tpi\t2\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C[C:20](=[O:21])Cl>>[Li][Cu+:11]c1ccccc1.C[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [Li][Cu](c1ccccc1)C2=CC=[CH:11][CH:10]=C2.C[C:20](=[O:21])Cl>>[Li][Cu](c1ccccc1)C(=CC=[CH+:11])C=[CH:10][C:20](C)([O-:21])Cl 10,11=10,20;20,21=21
2713

---

[H:21][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:20])[H:19])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:17]([H:30])([H:31])[C:1](=[O:2])[Cl:18]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('26\tsigma\t14\t2', '1\tpi\t2\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C[C:20](=[O:21])Cl>>[Li][Cu+:11]c1ccccc1.C[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][C:11]1=CC=C(C=C1)[Cu]([Li])c2ccccc2.C[C:20](=[O:21])Cl>>[H:10][C:20](C)([O-:21])Cl.[Li][Cu](c1ccccc1)C2=CC=[C+:11]C=C2 10,11=10,20;20,21=21
2713

---

[H:16][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:15])[H:14])[C@@:1]([C:4]([H:11])([H:12])[H:13])([O-:2])[Cl:3])[H:18])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t9\t2; 8\tsigma\t7\t2')
n_O > σ^*_C-Cl C[C@:20](c1ccccc1)([O-:10])[Cl:21]>>C[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)[C@@](C)([O-:10])Cl>>[H:20][O:10][C@](C)(c1c[cH-:23][cH:22][c:21]c1)Cl 10=20;20,21=21,22;22,23=23
2716

---

[H:16][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:15])[H:14])[C@@:1]([C:4]([H:11])([H:12])[H:13])([O-:2])[Cl:3])[H:18])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t7\t2; 8\tpi\t9\t2')
n_O > σ^*_C-Cl C[C@:20](c1ccccc1)([O-:10])[Cl:21]>>C[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)[C@@](C)([O-:10])Cl>>[H:20][O:10][C@](C)(c(=c[c:21]=[cH:22])c=[cH-:23])Cl 10=20;20,21=21,22;22,23=23
2716

---

[H:16][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:15])[H:14])[C@@:1]([C:4]([H:11])([H:12])[H:13])([O-:2])[Cl:3])[H:18])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@:20](c1ccccc1)([O-:10])[Cl:21]>>C[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
σ_C:C > σ^*_C-Cl C[C@:20](c1[cH:10][cH:11]ccc1)([O-])[Cl:21]>>C[C@:20]1([cH:10]2c1ccc[cH+:11]2)[O-].[Cl-:21] 10,11=10,20;20,21=21
2716

---

[H:16][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:15])[H:14])[C@@:1]([C:4]([H:11])([H:12])[H:13])([O-:2])[Cl:3])[H:18])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@:20](c1ccccc1)([O-:10])[Cl:21]>>C[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][c:11]1ccccc1[C@@:20](C)([O-])[Cl:21]>>[H:10][C@:20](C)(c1cccc[c+:11]1)[O-].[Cl-:21] 10,11=10,20;20,21=21
2716

---

[H:16][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:15])[H:14])[C@@:1]([C:4]([H:11])([H:12])[H:13])([O-:2])[Cl:3])[H:18])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@:20](c1ccccc1)([O-:10])[Cl:21]>>C[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][c:11]1ccc(cc1)[C@@:20](C)([O-])[Cl:21]>>[H:10][C@:20](C)(c1cc[c+:11]cc1)[O-].[Cl-:21] 10,11=10,20;20,21=21
2716

---

[H:16][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:15])[H:14])[C@:1]([C:4]([H:11])([H:12])[H:13])([O-:2])[Cl:3])[H:18])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t14\t2')
n_O > σ^*_C-Cl C[C@@:20](c1ccccc1)([O-:10])[Cl:21]>>C[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccccc1[C@](C)([O-:10])Cl>>[H-:21].C[C@]1(c2cccc[c:20]2[O:10]1)Cl 10=20;20,21=21
2719

---

[H:16][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:15])[H:14])[C@:1]([C:4]([H:11])([H:12])[H:13])([O-:2])[Cl:3])[H:18])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-Cl C[C@@:20](c1ccccc1)([O-:10])[Cl:21]>>C[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_Cl-C C[C@@:21](c1ccccc1)([O-:10])[Cl:20]>>C[C@@-:21](c1ccccc1)[O:10][Cl:20] 10=20;20,21=21
2719

---

[H:16][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:15])[H:14])[C@:1]([C:4]([H:11])([H:12])[H:13])([O-:2])[Cl:3])[H:18])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tpi\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@@:20](c1ccccc1)([O-:10])[Cl:21]>>C[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
π_C-C > σ^*_C-Cl C[C@@:20](c1ccc[cH:11][cH:10]1)([O-])[Cl:21]>>[cH+:11]=cc=cc1[cH:10][C@:20]1(C)[O-].[Cl-:21] 10,11=10,20;20,21=21
2719

---

[H:10016][c:10008]1[c:10009]([c:10010]([c:10005]([c:10006]([c:10007]1[H:10015])[H:10014])[C@:10001]([C:10004]([H:10011])([H:10012])[H:10013])([O-:10002])[Cl:10003])[H:10018])[H:10017].[H:16][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:15])[H:14])[C@:1]([C:4]([H:11])([H:12])[H:13])([O-:2])[Cl:3])[H:18])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@@](c1ccccc1)([O-])Cl.C[C@@:20](c1ccccc1)([O-:10])[Cl:21]>>C[C@@:20](=[O:10])c1ccccc1.C[C@@](c1ccccc1)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-Cl > σ^*_C-Cl C[C@@:10](c1ccccc1)([O-])[Cl:11].C[C@@:20](c1ccccc1)([O-])[Cl:21]>>C[C@:10](c1ccccc1)([C@@:20](C)(c2ccccc2)[O-])[O-].[Cl-:21].[Cl+:11] 10,11=10,20;20,21=21
2721

---

[H:7][C:4]([H:8])([H:9])[C@:1]([C:5]#[N:6])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tpi\t5\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@:20](C#N)([O-:10])[Cl:21]>>C[C@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
n_O > π^*_N#C > σ^*_C-Cl C[C@:22]([C:21]#[N:20])([O-:10])[Cl:23]>>C[C@:22]1=[C:21]=[N:20][O:10]1.[Cl-:23] 10=20;20,21=21,22;22,23=23
2731

---

[H:7][C:4]([H:8])([H:9])[C@:1]([C:5]#[N:6])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tpi\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@:20](C#N)([O-:10])[Cl:21]>>C[C@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
π_N#C > σ^*_C-Cl C[C@:20]([C:11]#[N:10])([O-])[Cl:21]>>C[C@@:20]1([C+:11]=[N:10]1)[O-].[Cl-:21] 10,11=10,20;20,21=21
2731

---

[H:10007][C:10004]([H:10008])([H:10009])[C@:10001]([C:10005]#[N:10006])([O-:10002])[Cl:10003].[H:7][C:4]([H:8])([H:9])[C@:1]([C:5]#[N:6])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10006\tpi\t10005\t2; 10001\tsigma\t10004\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@](C#N)([O-])Cl.C[C@:20](C#N)([O-:10])[Cl:21]>>C[C@:20](=[O:10])C#N.C[C@](C#N)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-C > π_N#C > σ^*_C-Cl [CH3:13][C@:12]([C:11]#[N:10])([O-])Cl.C[C@:20](C#N)([O-])[Cl:21]>>[CH3+:13].C[C@:20](C#N)([N:10]=[C:11]=[C@:12]([O-])Cl)[O-].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
2733

---

[H:11][C:3]([H:12])([H:13])[C:4](=[O:5])[O:6][C:1](=[O:2])[C:8]([H:14])([H:15])[H:16].[C-:7]#[N:9].[Na+:10]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t11\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC(=O)O[C:20](=[O:21])C.[C-:10]#N.[Na+]>>CC(=O)O[C:20](C)([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10]C(=O)O[C:20](=[O:21])C.[C-]#N.[Na+]>>[H+:11].C[C:20]1([CH2:10]C(=O)O1)[O-:21].[C-]#N.[Na+] 10,11=10,20;20,21=21
2737

---

[H:11][C:3]([H:12])([H:13])[C:4](=[O:5])[O:6][C:1](=[O:2])[C:8]([H:14])([H:15])[H:16].[C-:7]#[N:9].[Na+:10]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('14\tsigma\t8\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC(=O)O[C:20](=[O:21])C.[C-:10]#N.[Na+]>>CC(=O)O[C:20](C)([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][C:20](=[O:21])OC(=O)C.[C-]#N.[Na+]>>[H:10][C:20]([CH2+:11])([O-:21])OC(=O)C.[C-]#N.[Na+] 10,11=10,20;20,21=21
2737

---

[H:11][C:3]([H:12])([H:13])[C:4](=[O:5])[O:6][C:1](=[O:2])[C:8]([H:14])([H:15])[H:16].[C-:10007]#[N:10009].[C-:7]#[N:9].[Na+:10]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp\tNone\t2', '10007\tpi\t10009\t2')
n_C > π^*_C=O CC(=O)O[C:20](=[O:21])C.[C-]#N.[C-:10]#N.[Na+]>>CC(=O)O[C:20](C)([C:10]#N)[O-:21].[C-]#N.[Na+] 10=20;20,21=21
n_C > π^*_C#N CC(=O)OC(=O)C.[C-:20]#[N:21].[C-:10]#N.[Na+]>>CC(=O)OC(=O)C.[C-:20](=[N-:21])[C:10]#N.[Na+] 10=20;20,21=21
2738

---

[H:10][C:4]([H:11])([H:12])[C:5](=[O:6])[O:3][C@@:1]([C:8]#[N:9])([C:7]([H:13])([H:14])[H:15])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t7\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](C)(C#N)[O-:10]>>C[C@:20](=[O:10])C#N.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)O[C@:20]([CH3:21])(C#N)[O-:10]>>[CH3-:21].CC(=O)O[C@@:20](=[O:10])C#N 10=20;20,21=21
2740

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tpi\t4\t2; 3\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])[O-:10].[OH3+]>>[H-:23].[CH2:22]=[C:21]1[O:20][O:10]1.[OH3+] 10=20;20,21=21,22;22,23=23
2743

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH2:10]C(=O)[O-].[H:20][OH2+:21]>>[H+:11].[H:20][CH2:10]C(=O)[O-].[OH2:21] 10,11=10,20;20,21=21
2743

---

[H:9][C:3]([H:10])([H:11])[C:1](=[O:2])[O:4][C:5]([H:12])([H:13])[H:14].[C-:7]#[N:6].[Na+:8]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('4\tsp3\tNone\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])OC.[C-:10]#N.[Na+]>>C[C:20]([C:10]#N)([O-:21])OC.[Na+] 10=20;20,21=21
n_O > π^*_C=O C[C:20](=[O:21])[O:10]C.[C-]#N.[Na+]>>C[C:20](=[O+:10]C)[O-:21].[C-]#N.[Na+] 10=20;20,21=21
2749

---

[H:10009][C:10003]([H:10010])([H:10011])[C:10001](=[O:10002])[O:10004][C:10005]([H:10012])([H:10013])[H:10014].[H:9][C:3]([H:10])([H:11])[C:1](=[O:2])[O:4][C:5]([H:12])([H:13])[H:14].[C-:7]#[N:6].[Na+:8]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC(=O)OC.C[C:20](=[O:21])OC.[C-:10]#N.[Na+]>>CC(=O)OC.C[C:20]([C:10]#N)([O-:21])OC.[Na+] 10=20;20,21=21
n_O > π^*_C=O CC(=[O:10])OC.C[C:20](=[O:21])OC.[C-]#N.[Na+]>>CC(=[O+:10][C:20](C)([O-:21])OC)OC.[C-]#N.[Na+] 10=20;20,21=21
2751

---

[H:8][C:4]([H:9])([H:10])[C@:1]([C:3]#[N:5])([O-:2])[O:6][C:7]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsp\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C C[C@:20]([C:21]#N)([O-:10])OC>>C[C@:20](=[O:10])OC.[C-:21]#N 10=20;20,21=21
n_N > σ^*_C-C C[C@:20]([C:21]#[N:10])([O-])OC>>C[C@@:20]([N+:10]#[C-:21])([O-])OC 10=20;20,21=21
2752

---

[H:8][C:4]([H:9])([H:10])[C@:1]([C:3]#[N:5])([O-:2])[O:6][C:7]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C C[C@:20]([C:21]#N)([O-:10])OC>>C[C@:20](=[O:10])OC.[C-:21]#N 10=20;20,21=21
σ_C-H > σ^*_C-C [H:11][CH2:10]O[C@@:20](C)([C:21]#N)[O-]>>[H+:11].C[C@@:20]1([CH2:10]O1)[O-].[C-:21]#N 10,11=10,20;20,21=21
2752

---

[H:8][C:4]([H:9])([H:10])[C@:1]([C:3]#[N:5])([O-:2])[O:6][C:7]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C C[C@:20]([C:21]#N)([O-:10])OC>>C[C@:20](=[O:10])OC.[C-:21]#N 10=20;20,21=21
σ_H-C > σ^*_C-C [H:10][CH2:11][C@:20]([C:21]#N)([O-])OC>>[H:10][C@:20]([CH2+:11])([O-])OC.[C-:21]#N 10,11=10,20;20,21=21
2752

---

[H:10008][C:10004]([H:10009])([H:10010])[C@:10001]([C:10003]#[N:10005])([O-:10002])[O:10006][C:10007]([H:10011])([H:10012])[H:10013].[H:8][C:4]([H:9])([H:10])[C@:1]([C:3]#[N:5])([O-:2])[O:6][C:7]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10005\tpi\t10003\t2; 10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C C[C@](C#N)([O-])OC.C[C@:20]([C:21]#N)([O-:10])OC>>C[C@:20](=[O:10])OC.C[C@](C#N)([O-])OC.[C-:21]#N 10=20;20,21=21
σ_C-O > π_N#C > σ^*_C-C C[C@:12]([C:11]#[N:10])([O-:13])OC.C[C@:20]([C:21]#N)([O-])OC>>C[C@:12](=[C:11]=[N:10][C@:20](C)([O-])OC)OC.[C-:21]#N.[O:13] 10,11=10,20;12,13=11,12;20,21=21
2754

---

[H:8][C:4]([H:9])([H:10])[C@@:1]([C:3]#[N:5])([O-:2])[O:6][C:7]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t11\t2')
n_O > σ^*_C-C C[C@@:20]([C:21]#N)([O-:10])OC>>C[C@@:20](=[O:10])OC.[C-:21]#N 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]O[C@](C)(C#N)[O-:10]>>[H-:21].C[C@]1([O:10][CH2:20]O1)C#N 10=20;20,21=21
2758

---

[H:8][C:4]([H:9])([H:10])[C@@:1]([C:3]#[N:5])([O-:2])[O:6][C:7]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C C[C@@:20]([C:21]#N)([O-:10])OC>>C[C@@:20](=[O:10])OC.[C-:21]#N 10=20;20,21=21
σ_O-C > σ^*_C-C C[C@@:20]([C:21]#N)([O-])[O:10][CH3:11]>>[CH3+:11].C[C@:20](=[O:10])[O-].[C-:21]#N 10,11=10,20;20,21=21
2758

---

[H:10008][C:10004]([H:10009])([H:10010])[C@@:10001]([C:10003]#[N:10005])([O-:10002])[O:10006][C:10007]([H:10011])([H:10012])[H:10013].[H:8][C:4]([H:9])([H:10])[C@@:1]([C:3]#[N:5])([O-:2])[O:6][C:7]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C C[C@@](C#N)([O-])OC.C[C@@:20]([C:21]#N)([O-:10])OC>>C[C@@:20](=[O:10])OC.C[C@@](C#N)([O-])OC.[C-:21]#N 10=20;20,21=21
σ_C-C > σ^*_C-C C[C@@:10]([C:11]#N)([O-])OC.C[C@@:20]([C:21]#N)([O-])OC>>C[C@@:10]([C@@:20](C)([O-])OC)([O-])OC.[C-:21]#N.[C+:11]#N 10,11=10,20;20,21=21
2760

---

[H:11][C:1](=[O:2])[C:3]([H:8])([H:9])[H:10].[H:12][C:4]([H:13])([H:14])[C:6]#[C-:5].[Na+:7]
('5\tsp\tNone\t2', '1\tpi\t2\t2') ('5\tsp\tNone\t2', '11\tsigma\t1\t2; 3\tsigma\t8\t2')
n_C > π^*_C=O C[CH:20]=[O:21].CC#[C-:10].[Na+]>>CC#[C:10][CH:20](C)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-H [H:23][CH2:22][C:21](=O)[H:20].CC#[C-:10].[Na+]>>[H-:23].[H:20][C:10]#CC.[CH2:22]=[C:21]=O.[Na+] 10=20;20,21=21,22;22,23=23
2761

---

[H:11][C:1](=[O:2])[C:3]([H:8])([H:9])[H:10].[H:12][C:4]([H:13])([H:14])[C:6]#[C-:5].[Na+:7]
('5\tsp\tNone\t2', '1\tpi\t2\t2') ('5\tsp\tNone\t2', '6\tsigma\t4\t2')
n_C > π^*_C=O C[CH:20]=[O:21].CC#[C-:10].[Na+]>>CC#[C:10][CH:20](C)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_C-C CC=O.[CH3:21][C:20]#[C-:10].[Na+]>>[CH3-:21].CC=O.[C:20]$[C:10].[Na+] 10=20;20,21=21
2761

---

[H:11][C:1](=[O:2])[C:3]([H:8])([H:9])[H:10].[H:12][C:4]([H:13])([H:14])[C:6]#[C-:5].[Na+:7]
('5\tsp\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t6\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[CH:20]=[O:21].CC#[C-:10].[Na+]>>CC#[C:10][CH:20](C)[O-:21].[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O C[CH:20]=[O:21].[CH3:10][C:11]#[C-].[Na+]>>C[CH:20]([CH3:10])[O-:21].[C-]#[C+:11].[Na+] 10,11=10,20;20,21=21
2761

---

[H:12][C:3]([H:13])([H:14])[C:4]#[C:6][C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '15\tsigma\t9\t2; 7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC#C[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)C#CC.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22]([C:23]#CC)[O-:10].[OH3+]>>[H:20][O:10][C@H:22]=[CH2:21].CC#[C-:23].[OH3+] 10=20;20,21=21,22;22,23=23
2764

---

[H:12][C:3]([H:13])([H:14])[C:4]#[C:6][C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '15\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC#C[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)C#CC.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@H](C#CC)[O-:10].[OH3+]>>[H:20][O:10][C@@H]([CH2-:21])C#CC.[OH3+] 10=20;20,21=21
2764

---

[H:12][C:3]([H:13])([H:14])[C:4]#[C:6][C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC#C[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)C#CC.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C:20]#C[C@@H](C)[O-:10].[OH3+]>>[CH3-:21].C[C@@H]1C#[C:20][O:10]1.[OH3+] 10=20;20,21=21
2767

---

[H:12][C:3]([H:13])([H:14])[C:4]#[C:6][C:7]([C:8]([H:15])([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tsigma\t3\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC#CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)C#CC.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:11][C:10]#CC(C)(C)[O-]>>[H:20][C:10]#CC(C)(C)[O-].[CH3+:11].[OH2:21] 10,11=10,20;20,21=21
2773

---

[H:12][C:3]([H:13])([H:14])[C:4]#[C:6][C:7]([C:8]([H:15])([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O-:2].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tsigma\t7\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC#CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)C#CC.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC#C[C:11]([CH3:10])(C)[O-]>>[H:20][CH3:10].CC#C[C+:11](C)[O-].[OH2:21] 10,11=10,20;20,21=21
2773

---

[H:12][C:3]([H:13])([H:14])[C:4]#[C:6][C:7]([C:8]([H:15])([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O-:2].[H:10001][O+:10005]([H:10010])[H:10011].[H:1][O+:5]([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsigma\t10001\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC#CC(C)(C)[O-:10].[OH3+]>>[H:20][O:10]C(C)(C)C#CC.[OH3+].[OH2:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH2+:10].[H:20][OH2+:21].CC#CC(C)(C)[O-]>>[H+:11].[H:20][OH2+:10].CC#CC(C)(C)[O-].[OH2:21] 10,11=10,20;20,21=21
2775

---

[H:8][C:4]([H:9])([H:10])[C:5]#[C:6][C@:1]([C:7]([H:11])([H:12])[H:13])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tpi\t6\t2')
n_O > σ^*_C-Cl CC#C[C@:20](C)([O-:10])[Cl:21]>>CC#C[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > π^*_C#C C[C:20]#[C:21][C@](C)([O-:10])Cl>>C[C:20]1=[C-:21][C@@]([O:10]1)(C)Cl 10=20;20,21=21
2779

---

[H:8][C:4]([H:9])([H:10])[C:5]#[C:6][C@:1]([C:7]([H:11])([H:12])[H:13])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t4\t2; 5\tpi\t6\t2')
n_O > σ^*_C-Cl CC#C[C@:20](C)([O-:10])[Cl:21]>>CC#C[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C#C [H:20][CH2:21][C:22]#[C:23][C@](C)([O-:10])Cl>>[H:20][O:10][C@@](C)([C-:23]=[C:22]=[CH2:21])Cl 10=20;20,21=21,22;22,23=23
2779

---

[H:8][C:4]([H:9])([H:10])[C:5]#[C:6][C@:1]([C:7]([H:11])([H:12])[H:13])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-Cl CC#C[C@:20](C)([O-:10])[Cl:21]>>CC#C[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_Cl-C CC#C[C@:21](C)([O-:10])[Cl:20]>>CC#C[C@-:21](C)[O:10][Cl:20] 10=20;20,21=21
2779

---

[H:10008][C:10004]([H:10009])([H:10010])[C:10005]#[C:10006][C@:10001]([C:10007]([H:10011])([H:10012])[H:10013])([O-:10002])[Cl:10003].[H:8][C:4]([H:9])([H:10])[C:5]#[C:6][C@:1]([C:7]([H:11])([H:12])[H:13])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10007\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC#C[C@](C)([O-])Cl.CC#C[C@:20](C)([O-:10])[Cl:21]>>CC#C[C@:20](=[O:10])C.CC#C[C@](C)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl CC#C[C@:10]([CH3:11])([O-])Cl.CC#C[C@:20](C)([O-])[Cl:21]>>[CH3+:11].CC#C[C@:20](C)([C@@:10](C#CC)([O-])Cl)[O-].[Cl-:21] 10,11=10,20;20,21=21
2781

---

[H:10008][C:10004]([H:10009])([H:10010])[C:10005]#[C:10006][C@:10001]([C:10007]([H:10011])([H:10012])[H:10013])([O-:10002])[Cl:10003].[H:8][C:4]([H:9])([H:10])[C:5]#[C:6][C@:1]([C:7]([H:11])([H:12])[H:13])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10005\tpi\t10006\t2; 10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC#C[C@](C)([O-])Cl.CC#C[C@:20](C)([O-:10])[Cl:21]>>CC#C[C@:20](=[O:10])C.CC#C[C@](C)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-Cl > π_C#C > σ^*_C-Cl C[C:10]#[C:11][C@:12](C)([O-])[Cl:13].CC#C[C@:20](C)([O-])[Cl:21]>>CC#C[C@:20](C)([C:10](=[C:11]=[C@:12](C)[O-])C)[O-].[Cl-:21].[Cl+:13] 10,11=10,20;12,13=11,12;20,21=21
2781

---

[H:11][C:3]([H:12])([H:13])[C:4]#[C-:5].[H:10014][C:10006]([H:10015])([H:10016])[C:10007]#[C:10008][C:10001](=[O:10002])[C:10009]([H:10017])([H:10018])[H:10019].[H:14][C:6]([H:15])([H:16])[C:7]#[C:8][C:1](=[O:2])[C:9]([H:17])([H:18])[H:19].[Na+:10]
('5\tsp\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10009\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC#[C-:10].CC#CC(=O)C.CC#C[C:20](=[O:21])C.[Na+]>>CC#CC(=O)C.CC#[C:10][C:20](C)(C#CC)[O-:21].[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O CC#[C-].CC#C[C:10](=O)[CH3:11].CC#C[C:20](=[O:21])C.[Na+]>>[CH3+:11].CC#[C-].CC#C[C:10](=O)[C:20](C)(C#CC)[O-:21].[Na+] 10,11=10,20;20,21=21
2784

---

[H:8][C:4]([H:9])([H:10])[C:5]#[C:6][C@@:1]([C:7]([H:11])([H:12])[H:13])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t4\t2; 5\tpi\t6\t2')
n_O > σ^*_C-Cl CC#C[C@@:20](C)([O-:10])[Cl:21]>>CC#C[C@@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C#C [H:20][CH2:21][C:22]#[C:23][C@@](C)([O-:10])Cl>>[H:20][O:10][C@](C)([C-:23]=[C:22]=[CH2:21])Cl 10=20;20,21=21,22;22,23=23
2788

---

[H:8][C:4]([H:9])([H:10])[C:5]#[C:6][C@@:1]([C:7]([H:11])([H:12])[H:13])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t7\t2')
n_O > σ^*_C-Cl CC#C[C@@:20](C)([O-:10])[Cl:21]>>CC#C[C@@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@](C#CC)([O-:10])Cl>>[H:20][O:10][C@]([CH2-:21])(C#CC)Cl 10=20;20,21=21
2788

---

[H:8][C:4]([H:9])([H:10])[C:5]#[C:6][C@@:1]([C:7]([H:11])([H:12])[H:13])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC#C[C@@:20](C)([O-:10])[Cl:21]>>CC#C[C@@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl [CH3:10][C:11]#C[C@@:20](C)([O-])[Cl:21]>>[CH3:10][C@:20](C)(C#[C+:11])[O-].[Cl-:21] 10,11=10,20;20,21=21
2788

---

[H:12][C:3]([H:13])([H:14])[C:4]#[C-:5].[H:15][C:6]([H:16])([H:17])[C:7](=[O:8])[O:9][C:1](=[O:2])[C:10]([H:18])([H:19])[H:20].[Na+:11]
('5\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t9\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC#[C-:10].CC(=O)O[C:20](=[O:21])C.[Na+]>>CC#[C:10][C:20](C)([O-:21])OC(=O)C.[Na+] 10=20;20,21=21
σ_C-O > π^*_C=O CC#[C-].C[C:10](=O)[O:11][C:20](=[O:21])C.[Na+]>>CC#[C-].C[C:10](=O)[C:20](C)([O-:21])[O+:11].[Na+] 10,11=10,20;20,21=21
2791

---

[H:11][C:4]([H:12])([H:13])[C:5]#[C:6][C@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[O:3][C:8](=[O:9])[C:10]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tpi\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC#C[C@:20](C)([O-:10])[O:21]C(=O)C>>CC#C[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
π_C#C > σ^*_C-O C[C:10]#[C:11][C@:20](C)([O-])[O:21]C(=O)C>>C[C:10]1=[C+:11][C@@:20]1(C)[O-].CC(=O)[O-:21] 10,11=10,20;20,21=21
2794

---

[H:11][C:4]([H:12])([H:13])[C:5]#[C:6][C@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[O:3][C:8](=[O:9])[C:10]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t17\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC#C[C@:20](C)([O-:10])[O:21]C(=O)C>>CC#C[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10]C(=O)[O:21][C@:20](C)(C#CC)[O-]>>[H+:11].CC#C[C@:20](C)([CH2:10]C(=O)[O-:21])[O-] 10,11=10,20;20,21=21
2794

---

[H:10011][C:10004]([H:10012])([H:10013])[C:10005]#[C:10006][C@:10001]([C:10007]([H:10014])([H:10015])[H:10016])([O-:10002])[O:10003][C:10008](=[O:10009])[C:10010]([H:10017])([H:10018])[H:10019].[H:11][C:4]([H:12])([H:13])[C:5]#[C:6][C@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[O:3][C:8](=[O:9])[C:10]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC#C[C@](C)([O-])OC(=O)C.CC#C[C@:20](C)([O-:10])[O:21]C(=O)C>>CC#C[C@:20](=[O:10])C.CC#C[C@](C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O CC#C[C@:11](C)([O-])[O:10]C(=O)C.CC#C[C@:20](C)([O-])[O:21]C(=O)C>>CC#C[C@+:11](C)[O-].CC#C[C@@:20](C)([O-])[O:10]C(=O)C.CC(=O)[O-:21] 10,11=10,20;20,21=21
2796

---

[H:11][C:3]([H:12])([H:13])[C:4]#[C-:5].[H:14][C:6]([H:15])([H:16])[C:7]#[C:8][C:1](=[O:2])[C:9]([H:17])([H:18])[H:19].[Na+:10]
('5\tsp\tNone\t2', '1\tpi\t2\t2') ('5\tsp\tNone\t2', '17\tsigma\t9\t2; 1\tsigma\t8\t2')
n_C > π^*_C=O CC#[C-:10].CC#C[C:20](=[O:21])C.[Na+]>>CC#[C:10][C:20](C)(C#CC)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[C:23]#CC.CC#[C-:10].[Na+]>>[H:20][C:10]#CC.CC#[C-:23].[CH2:21]=[C:22]=O.[Na+] 10=20;20,21=21,22;22,23=23
2797

---

[H:11][C:3]([H:12])([H:13])[C:4]#[C-:5].[H:14][C:6]([H:15])([H:16])[C:7]#[C:8][C:1](=[O:2])[C:9]([H:17])([H:18])[H:19].[Na+:10]
('5\tsp\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t3\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC#[C-:10].CC#C[C:20](=[O:21])C.[Na+]>>CC#[C:10][C:20](C)(C#CC)[O-:21].[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O [CH3:11][C:10]#[C-].CC#C[C:20](=[O:21])C.[Na+]>>[CH3+:11].CC#C[C:20](C)([C:10]#[C-])[O-:21].[Na+] 10,11=10,20;20,21=21
2797

---

[H:11][C:3]([H:12])([H:13])[C:4]#[C-:5].[H:14][C:6]([H:15])([H:16])[C:7]#[C:8][C:1](=[O:2])[C:9]([H:17])([H:18])[H:19].[Na+:10]
('5\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t6\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC#[C-:10].CC#C[C:20](=[O:21])C.[Na+]>>CC#[C:10][C:20](C)(C#CC)[O-:21].[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O CC#[C-].[CH3:11][C:10]#C[C:20](=[O:21])C.[Na+]>>[CH3+:11].CC#[C-].C[C:20]1([C:10]#C1)[O-:21].[Na+] 10,11=10,20;20,21=21
2797

---

[H:14][C:3]([H:15])([H:16])[C:4]#[C:6][C:7]([C:9]#[C:10][C:11]([H:20])([H:21])[H:22])([C:8]([H:17])([H:18])[H:19])[O-:2].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t6\t2; 7\tsigma\t2\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC#CC(C)(C#CC)[O-:10]>>[H:20][O:10]C(C)(C#CC)C#CC.[OH2:21] 10=20;20,21=21
σ_C-O > π_C#C > σ^*_H-O [H:20][OH2+:21].C[C:10]#[C:11][C:12](C)(C#CC)[O-:13]>>[H:20][C:10](=[C:11]=[C:12](C)C#CC)C.[OH2:21].[O:13] 10,11=10,20;12,13=11,12;20,21=21
2800

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tsigma\t3\t2; 4\tpi\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[O-:10].[OH3+]>>[H:20][O:10][C:22](=[CH2:21])[O-:23].[OH3+] 10=20;20,21=21,22;22,23=23
2803

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tsigma\t3\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:11][C:10](=O)[O-]>>[H:20][C:10](=O)[O-].[CH3+:11].[OH2:21] 10,11=10,20;20,21=21
2803

---

[H:11][C:4]([H:12])([H:13])[C:5]#[C:6][C@@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[O:3][C:8](=[O:9])[C:10]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t4\t2; 5\tpi\t6\t2')
n_O > σ^*_C-O CC#C[C@@:20](C)([O-:10])[O:21]C(=O)C>>CC#C[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C#C [H:20][CH2:21][C:22]#[C:23][C@@](C)([O-:10])OC(=O)C>>[H:20][O:10][C@](C)([C-:23]=[C:22]=[CH2:21])OC(=O)C 10=20;20,21=21,22;22,23=23
2806

---

[H:11][C:4]([H:12])([H:13])[C:5]#[C:6][C@@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[O:3][C:8](=[O:9])[C:10]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC#C[C@@:20](C)([O-:10])[O:21]C(=O)C>>CC#C[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
π_C=O > σ^*_C-O CC#C[C@@:20](C)([O-])[O:21][C:10](=[O:11])C>>CC#C[C@@:20](C)([C:10](C)([O-:21])[O+:11])[O-] 10,11=10,20;20,21=21
2806

---

[H:11][C:4]([H:12])([H:13])[C:5]#[C:6][C@@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[O:3][C:8](=[O:9])[C:10]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC#C[C@@:20](C)([O-:10])[O:21]C(=O)C>>CC#C[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CC#C[C@@:20](C)([O-])[O:21][C:10](=O)[CH3:11]>>[CH3+:11].CC#C[C@@:20](C)([C:10](=O)[O-:21])[O-] 10,11=10,20;20,21=21
2806

---

[H:10][C:3]([H:11])([H:12])[C:4]#[C-:5].[H:13][C:6]([H:14])([H:15])[C:1](=[O:2])[O:7][C:8]([H:16])([H:17])[H:18].[Na+:9]
('5\tsp\tNone\t2', '1\tpi\t2\t2') ('5\tsp\tNone\t2', '3\tsigma\t4\t2')
n_C > π^*_C=O CC#[C-:10].C[C:20](=[O:21])OC.[Na+]>>CC#[C:10][C:20](C)([O-:21])OC.[Na+] 10=20;20,21=21
n_C > σ^*_C-C [CH3:20][C:21]#[C-:10].CC(=O)OC.[Na+]>>[CH3:20][C:10]#[C-:21].CC(=O)OC.[Na+] 10=20;20,21=21
2809

---

[H:10][C:3]([H:11])([H:12])[C:4]#[C-:5].[H:13][C:6]([H:14])([H:15])[C:1](=[O:2])[O:7][C:8]([H:16])([H:17])[H:18].[Na+:9]
('5\tsp\tNone\t2', '1\tpi\t2\t2') ('5\tsp\tNone\t2', '16\tsigma\t8\t2')
n_C > π^*_C=O CC#[C-:10].C[C:20](=[O:21])OC.[Na+]>>CC#[C:10][C:20](C)([O-:21])OC.[Na+] 10=20;20,21=21
n_C > σ^*_H-C [H:20][CH2:21]OC(=O)C.CC#[C-:10].[Na+]>>[H:20][C:10]#CC.CC(=O)O[CH2-:21].[Na+] 10=20;20,21=21
2809

---

[H:10][C:3]([H:11])([H:12])[C:4]#[C-:5].[H:13][C:6]([H:14])([H:15])[C:1](=[O:2])[O:7][C:8]([H:16])([H:17])[H:18].[Na+:9]
('5\tsp\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t7\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC#[C-:10].C[C:20](=[O:21])OC.[Na+]>>CC#[C:10][C:20](C)([O-:21])OC.[Na+] 10=20;20,21=21
σ_C-O > π^*_C=O CC#[C-].C[C:20](=[O:21])[O:11][CH3:10].[Na+]>>CC#[C-].C[C:20]([CH3:10])([O-:21])[O+:11].[Na+] 10,11=10,20;20,21=21
2809

---

[H:10][C:3]([H:11])([H:12])[C:4]#[C-:5].[H:10013][C:10006]([H:10014])([H:10015])[C:10001](=[O:10002])[O:10007][C:10008]([H:10016])([H:10017])[H:10018].[H:13][C:6]([H:14])([H:15])[C:1](=[O:2])[O:7][C:8]([H:16])([H:17])[H:18].[Na+:9]
('5\tsp\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC#[C-:10].CC(=O)OC.C[C:20](=[O:21])OC.[Na+]>>CC#[C:10][C:20](C)([O-:21])OC.CC(=O)OC.[Na+] 10=20;20,21=21
n_O > π^*_C=O CC#[C-].CC(=[O:10])OC.C[C:20](=[O:21])OC.[Na+]>>CC#[C-].CC(=[O+:10][C:20](C)([O-:21])OC)OC.[Na+] 10=20;20,21=21
2811

---

[H:10009][C:10004]([H:10010])([H:10011])[C:10005]#[C:10006][C@:10001]([C:10007]([H:10012])([H:10013])[H:10014])([O-:10002])[O:10003][C:10008]([H:10015])([H:10016])[H:10017].[H:9][C:4]([H:10])([H:11])[C:5]#[C:6][C@:1]([C:7]([H:12])([H:13])[H:14])([O-:2])[O:3][C:8]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10005\tpi\t10006\t2; 10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC#C[C@](C)([O-])OC.CC#C[C@:20](C)([O-:10])[O:21]C>>CC#C[C@:20](=[O:10])C.CC#C[C@](C)([O-])OC.C[O-:21] 10=20;20,21=21
σ_C-O > π_C#C > σ^*_C-O C[C:10]#[C:11][C@:12](C)([O-])[O:13]C.CC#C[C@:20](C)([O-])[O:21]C>>CC#C[C@:20](C)([C:10](=[C:11]=[C@:12](C)[O-])C)[O-].C[O-:21].C[O+:13] 10,11=10,20;12,13=11,12;20,21=21
2814

---

[H:11][C:3]([H:12])([H:13])[C:4]#[C-:5].[H:14][C:6]([H:15])([H:16])[C:7]#[C:8][C:1](=[O:2])[C:9]([H:17])([H:18])[H:19].[Na+:10]
('5\tsp\tNone\t2', '1\tpi\t2\t2') ('5\tsp\tNone\t2', '6\tsigma\t7\t2')
n_C > π^*_C=O CC#[C-:10].CC#C[C:20](=[O:21])C.[Na+]>>CC#[C:10][C:20](C)(C#CC)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_C-C CC#[C-:10].[CH3:20][C:21]#CC(=O)C.[Na+]>>CC#[C:10][CH3:20].CC(=O)C#[C-:21].[Na+] 10=20;20,21=21
2815

---

[H:11][C:3]([H:12])([H:13])[C:4]#[C-:5].[H:14][C:6]([H:15])([H:16])[C:7]#[C:8][C:1](=[O:2])[C:9]([H:17])([H:18])[H:19].[Na+:10]
('5\tsp\tNone\t2', '1\tpi\t2\t2') ('5\tsp\tNone\t2', '2\tpi\t1\t2')
n_C > π^*_C=O CC#[C-:10].CC#C[C:20](=[O:21])C.[Na+]>>CC#[C:10][C:20](C)(C#CC)[O-:21].[Na+] 10=20;20,21=21
n_C > π^*_O=C CC#[C-:10].CC#C[C:21](=[O:20])C.[Na+]>>CC#C[C-:21](C)[O:20][C:10]#CC.[Na+] 10=20;20,21=21
2815

---

[H:14][C:3]([H:15])([H:16])[C:4]#[C:6][C:7]([C:9]#[C:10][C:11]([H:20])([H:21])[H:22])([C:8]([H:17])([H:18])[H:19])[O-:2].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC#CC(C)(C#CC)[O-:10]>>[H:20][O:10]C(C)(C#CC)C#CC.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C:21]#CC(C)(C#CC)[O-:10].[OH3+]>>CC#CC(C)(C#[C-:21])[O:10][CH3:20].[OH3+] 10=20;20,21=21
2818

---

[H:9][C:4]([H:10])([H:11])[C:5]#[C:6][C@@:1]([C:7]([H:12])([H:13])[H:14])([O-:2])[O:3][C:8]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CC#C[C@@:20](C)([O-:10])[O:21]C>>CC#C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C:21]#C[C@@](C)([O-:10])OC>>C[C@](C#[C-:21])([O:10][CH3:20])OC 10=20;20,21=21
2821

---

[H:9][C:4]([H:10])([H:11])[C:5]#[C:6][C@@:1]([C:7]([H:12])([H:13])[H:14])([O-:2])[O:3][C:8]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t1\t2')
n_O > σ^*_C-O CC#C[C@@:20](C)([O-:10])[O:21]C>>CC#C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC#C[C@@:21]([CH3:20])([O-:10])OC>>CC#C[C@@-:21]([O:10][CH3:20])OC 10=20;20,21=21
2821

---

[H:10009][C:10004]([H:10010])([H:10011])[C:10005]#[C:10006][C@@:10001]([C:10007]([H:10012])([H:10013])[H:10014])([O-:10002])[O:10003][C:10008]([H:10015])([H:10016])[H:10017].[H:9][C:4]([H:10])([H:11])[C:5]#[C:6][C@@:1]([C:7]([H:12])([H:13])[H:14])([O-:2])[O:3][C:8]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10007\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC#C[C@@](C)([O-])OC.CC#C[C@@:20](C)([O-:10])[O:21]C>>CC#C[C@@:20](=[O:10])C.CC#C[C@@](C)([O-])OC.C[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CC#C[C@@:10]([CH3:11])([O-])OC.CC#C[C@@:20](C)([O-])[O:21]C>>[CH3+:11].CC#C[C@@:20](C)([C@:10](C#CC)([O-])OC)[O-].C[O-:21] 10,11=10,20;20,21=21
2823

---

[H:29][C:13]([H:30])([H:31])[C:12]#[C:11][C@@:9]([C:10]([H:26])([H:27])[H:28])([N:6]([C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[H:25])[O-:2].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '12\tpi\t11\t2; 9\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN(CC)[C@](C)(C#CC)[O-:10]>>[H:20][O:10][C@@](C)(C#CC)N(CC)CC.[OH2:21] 10=20;20,21=21
n_O > π^*_C#C > σ^*_C-N CC[N:23](CC)[C@:22](C)([C:21]#[C:20]C)[O-:10].[OH3+]>>CC[N-:23]CC.C[C:20]1=[C:21]=[C@:22]([O:10]1)C.[OH3+] 10=20;20,21=21,22;22,23=23
2827

---

[H:29][C:13]([H:30])([H:31])[C:12]#[C:11][C@@:9]([C:10]([H:26])([H:27])[H:28])([N:6]([C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[H:25])[O-:2].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN(CC)[C@](C)(C#CC)[O-:10]>>[H:20][O:10][C@@](C)(C#CC)N(CC)CC.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@](C#CC)(N(CC)CC)[O-:10].[OH3+]>>[H-:21].CCN(CC)[C@]1([CH2:20][O:10]1)C#CC.[OH3+] 10=20;20,21=21
2827

---

[H:29][C:13]([H:30])([H:31])[C:12]#[C:11][C@@:9]([C:10]([H:26])([H:27])[H:28])([N:6]([C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[H:25])[O-:2].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tsigma\t3\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN(CC)[C@](C)(C#CC)[O-:10]>>[H:20][O:10][C@@](C)(C#CC)N(CC)CC.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:11][CH2:10]N(CC)[C@](C)(C#CC)[O-]>>[H:20][CH2:10]N(CC)[C@](C)(C#CC)[O-].[CH3+:11].[OH2:21] 10,11=10,20;20,21=21
2827

---

[H:29][C:13]([H:30])([H:31])[C:12]#[C:11][C@@:9]([C:10]([H:26])([H:27])[H:28])([N:6]([C:2]([H:19])([H:20])[C:1]([H:16])([H:17])[H:18])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[H:25])[O:3][H:32].[H:4][O+:5]([H:14])[H:15]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '6\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN(CC)[C@](C)(C#CC)[OH:10]>>[H:20][OH+:10][C@@](C)(C#CC)N(CC)CC.[OH2:21] 10=20;20,21=21
n_O > σ^*_N-C C[CH2:21][N:20](CC)[C@](C)(C#CC)[OH:10].[OH3+]>>C[CH2-:21].CC[N:20]1[C@]([OH+:10]1)(C)C#CC.[OH3+] 10=20;20,21=21
2830

---

[H:29][C:13]([H:30])([H:31])[C:12]#[C:11][C@@:9]([C:10]([H:26])([H:27])[H:28])([N:6]([C:2]([H:19])([H:20])[C:1]([H:16])([H:17])[H:18])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[H:25])[O:3][H:32].[H:4][O+:5]([H:14])[H:15]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '9\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN(CC)[C@](C)(C#CC)[OH:10]>>[H:20][OH+:10][C@@](C)(C#CC)N(CC)CC.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-N CC[N:21](CC)[C@:20](C)(C#CC)[OH:10].[OH3+]>>CC[N-:21]CC.CC#C[C@@:20](=[OH+:10])C.[OH3+] 10=20;20,21=21
2830

---

[H:29][C:13]([H:30])([H:31])[C:12]#[C:11][C@@:9]([C:10]([H:26])([H:27])[H:28])([N:6]([C:2]([H:19])([H:20])[C:1]([H:16])([H:17])[H:18])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[H:25])[O:3][H:32].[H:4][O+:5]([H:14])[H:15]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '12\tpi\t11\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN(CC)[C@](C)(C#CC)[OH:10]>>[H:20][OH+:10][C@@](C)(C#CC)N(CC)CC.[OH2:21] 10=20;20,21=21
n_O > π^*_C#C > σ^*_C-C CCN(CC)[C@:22]([CH3:23])([C:21]#[C:20]C)[OH:10].[OH3+]>>[CH3-:23].CCN(CC)[C@@:22]1=[C:21]=[C:20]([OH+:10]1)C.[OH3+] 10=20;20,21=21,22;22,23=23
2830

---

[H:29][C:13]([H:30])([H:31])[C:12]#[C:11][C@@:9]([C:10]([H:26])([H:27])[H:28])([N:6]([C:2]([H:19])([H:20])[C:1]([H:16])([H:17])[H:18])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[H:25])[O:3][H:32].[H:4][O+:5]([H:14])[H:15]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t9\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN(CC)[C@](C)(C#CC)[OH:10]>>[H:20][OH+:10][C@@](C)(C#CC)N(CC)CC.[OH2:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].CCN(CC)[C@:11](C)(C#CC)[OH:10]>>[H:20][OH:10].CCN(CC)[C@+:11](C)C#CC.[OH2:21] 10,11=10,20;20,21=21
2830

---

[H:25][C:11]([H:26])([H:27])[C:10]#[C:9][C@@:2]([C:8]([H:22])([H:23])[H:24])([N:1]([C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21])[O+:3]([H:28])[H:29]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '28\tsigma\t3\t2; 2\tsigma\t9\t2')
n_N > σ^*_C-O CC[N:10](CC)[C@:20](C)(C#CC)[OH2+:21]>>CC[N+:10](=[C@@:20](C)C#CC)CC.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-O > σ^*_C-C [H:20][OH+:21][C@@:22](C)([C:23]#CC)[N:10](CC)CC>>[H:20][N+:10](CC)(CC)[C@:22](=[OH+:21])C.CC#[C-:23] 10=20;20,21=21,22;22,23=23
2833

---

[H:25][C:11]([H:26])([H:27])[C:10]#[C:9][C@@:2]([C:8]([H:22])([H:23])[H:24])([N:1]([C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21])[O+:3]([H:28])[H:29]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '9\tsigma\t2\t2')
n_N > σ^*_C-O CC[N:10](CC)[C@:20](C)(C#CC)[OH2+:21]>>CC[N+:10](=[C@@:20](C)C#CC)CC.[OH2:21] 10=20;20,21=21
n_N > σ^*_C-C CC[N:10](CC)[C@:21](C)([C:20]#CC)[OH2+]>>CC[N+:10](CC)([C:20]#CC)[C@-:21](C)[OH2+] 10=20;20,21=21
2833

---

[H:25][C:12]([H:26])([H:27])[C:11]#[C:10][C:2](=[N+:1]([C:4]([H:15])([H:16])[C:7]([H:17])([H:18])[H:19])[C:8]([H:20])([H:21])[C:9]([H:22])([H:23])[H:24])[C:5]([H:6])([H:13])[H:14].[H:28][O:3][H:29]
('3\tsp3\tNone\t2', '6\tsigma\t5\t2; 2\tpi\t1\t2') ('3\tsp3\tNone\t2', '17\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23](CC)CC)C#CC.[OH2:10]>>[H:20][OH2+:10].CC[N:23](CC)[C:22](=[CH2:21])C#CC 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C[N+](=C(C)C#CC)CC.[OH2:10]>>[H:20][OH2+:10].CC[N+](=C(C)C#CC)C[CH2-:21] 10=20;20,21=21
2836

---

[H:25][C:12]([H:26])([H:27])[C:11]#[C:10][C:2](=[N+:1]([C:4]([H:15])([H:16])[C:7]([H:17])([H:18])[H:19])[C:8]([H:20])([H:21])[C:9]([H:22])([H:23])[H:24])[C:5]([H:6])([H:13])[H:14].[H:28][O:3][H:29]
('3\tsp3\tNone\t2', '6\tsigma\t5\t2; 2\tpi\t1\t2') ('10\tpi\t11\t2', '6\tsigma\t5\t2; 2\tpi\t1\t2')
n_O > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23](CC)CC)C#CC.[OH2:10]>>[H:20][OH2+:10].CC[N:23](CC)[C:22](=[CH2:21])C#CC 10=20;20,21=21,22;22,23=23
π_C#C > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23](CC)CC)[C:10]#[C:11]C.O>>[H:20][C:10](=[C+:11]C)[C:22](=[CH2:21])[N:23](CC)CC.O 10,11=10,20;20,21=21,22;22,23=23
2836

---

[H:29][C:13]([H:30])([H:31])[C:12]#[C:11][C@:9]([C:10]([H:26])([H:27])[H:28])([N:6]([C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[H:25])[O-:2].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN(CC)[C@@](C)(C#CC)[O-:10]>>[H:20][O:10][C@](C)(C#CC)N(CC)CC.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@@](C#CC)(N(CC)CC)[O-:10].[OH3+]>>[H-:21].CCN(CC)[C@@]1([CH2:20][O:10]1)C#CC.[OH3+] 10=20;20,21=21
2839

---

[H:29][C:13]([H:30])([H:31])[C:12]#[C:11][C@:9]([C:10]([H:26])([H:27])[H:28])([N:6]([C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[H:25])[O-:2].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('29\tsigma\t13\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN(CC)[C@@](C)(C#CC)[O-:10]>>[H:20][O:10][C@](C)(C#CC)N(CC)CC.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C#C[C@](C)(N(CC)CC)[O-].[H:20][OH2+:21]>>[H:10][H:20].CCN(CC)[C@@](C)(C#C[CH2+:11])[O-].[OH2:21] 10,11=10,20;20,21=21
2839

---

[H:29][C:13]([H:30])([H:31])[C:12]#[C:11][C@:9]([C:10]([H:26])([H:27])[H:28])([N:6]([C:2]([H:19])([H:20])[C:1]([H:16])([H:17])[H:18])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[H:25])[O:3][H:32].[H:4][O+:5]([H:14])[H:15]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '1\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN(CC)[C@@](C)(C#CC)[OH:10]>>[H:20][OH+:10][C@](C)(C#CC)N(CC)CC.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CN(CC)[C@@](C)(C#CC)[OH:10].[OH3+]>>[H-:21].CCN1C[CH2:20][OH+:10][C@]1(C)C#CC.[OH3+] 10=20;20,21=21
2842

---

[H:29][C:13]([H:30])([H:31])[C:12]#[C:11][C@:9]([C:10]([H:26])([H:27])[H:28])([N:6]([C:2]([H:19])([H:20])[C:1]([H:16])([H:17])[H:18])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[H:25])[O:3][H:32].[H:4][O+:5]([H:14])[H:15]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('12\tpi\t11\t2; 9\tsigma\t6\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN(CC)[C@@](C)(C#CC)[OH:10]>>[H:20][OH+:10][C@](C)(C#CC)N(CC)CC.[OH2:21] 10=20;20,21=21
σ_C-N > π_C#C > σ^*_H-O [H:20][OH2+:21].CC[N:13](CC)[C@@:12](C)([C:11]#[C:10]C)O>>[H:20][C:10](=[C:11]=[C@:12](C)O)C.CC[N+:13]CC.[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
2842

---

[H:29][C:13]([H:30])([H:31])[C:12]#[C:11][C@:9]([C:10]([H:26])([H:27])[H:28])([N:6]([C:2]([H:19])([H:20])[C:1]([H:16])([H:17])[H:18])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[H:25])[O:3][H:32].[H:4][O+:5]([H:14])[H:15]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsigma\t9\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCN(CC)[C@@](C)(C#CC)[OH:10]>>[H:20][OH+:10][C@](C)(C#CC)N(CC)CC.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CCN(CC)[C@@:11]([CH3:10])(C#CC)O>>[H:20][CH3:10].CCN(CC)[C@@+:11](C#CC)O.[OH2:21] 10,11=10,20;20,21=21
2842

---

[H:25][C:11]([H:26])([H:27])[C:10]#[C:9][C@:2]([C:8]([H:22])([H:23])[H:24])([N:1]([C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21])[O+:3]([H:28])[H:29]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '25\tsigma\t11\t2; 10\tpi\t9\t2')
n_N > σ^*_C-O CC[N:10](CC)[C@@:20](C)(C#CC)[OH2+:21]>>CC[N+:10](=[C@:20](C)C#CC)CC.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C#C [H:20][CH2:21][C:22]#[C:23][C@](C)([N:10](CC)CC)[OH2+]>>[H:20][N+:10](CC)(CC)[C@@](C)([C-:23]=[C:22]=[CH2:21])[OH2+] 10=20;20,21=21,22;22,23=23
2845

---

[H:25][C:11]([H:26])([H:27])[C:10]#[C:9][C@:2]([C:8]([H:22])([H:23])[H:24])([N:1]([C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21])[O+:3]([H:28])[H:29]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_N > σ^*_C-O CC[N:10](CC)[C@@:20](C)(C#CC)[OH2+:21]>>CC[N+:10](=[C@:20](C)C#CC)CC.[OH2:21] 10=20;20,21=21
n_N > σ^*_C-C CC[N:10](CC)[C@@](C)(C#[C:20][CH3:21])[OH2+]>>[CH3-:21].CC[N+:10]1([C:20]#C[C@@]1(C)[OH2+])CC 10=20;20,21=21
2845

---

[H:25][C:11]([H:26])([H:27])[C:10]#[C:9][C@:2]([C:8]([H:22])([H:23])[H:24])([N:1]([C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21])[O+:3]([H:28])[H:29]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('22\tsigma\t8\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O CC[N:10](CC)[C@@:20](C)(C#CC)[OH2+:21]>>CC[N+:10](=[C@:20](C)C#CC)CC.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@@:20](C#CC)(N(CC)CC)[OH2+:21]>>[H:10][C@@:20]([CH2+:11])(C#CC)N(CC)CC.[OH2:21] 10,11=10,20;20,21=21
2845

---

[H:14][C:6]([H:15])([H:16])[C:7]#[C-:5].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1]#[N:2].[Na+:8]
('5\tsp\tNone\t2', '1\tpi\t2\t2') ('5\tsp\tNone\t2', '2\tpi\t1\t2; 4\tsigma\t12\t2')
n_C > π^*_C#N CC[C:20]#[N:21].CC#[C-:10].[Na+]>>CC[C:20](=[N-:21])[C:10]#CC.[Na+] 10=20;20,21=21
n_C > π^*_N#C > σ^*_C-H [H:23][CH:22](C)[C:21]#[N:20].CC#[C-:10].[Na+]>>[H-:23].C[CH:22]=[C:21]=[N:20][C:10]#CC.[Na+] 10=20;20,21=21,22;22,23=23
2848

---

[H:17][C:9]([H:18])([H:19])[C:8]#[C:7][C:6](=[N-:2])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14].[H:1][O+:5]([H:10])[H:11]
('2\tsp2\tNone\t2', '1\tsigma\t5\t2') ('2\tsp2\tNone\t2', '3\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][OH2+:21].CCC(=[N-:10])C#CC>>[H:20][N:10]=C(CC)C#CC.[OH2:21] 10=20;20,21=21
n_N > σ^*_C-C [CH3:20][CH2:21]C(=[N-:10])C#CC.[OH3+]>>CC#CC(=[N:10][CH3:20])[CH2-:21].[OH3+] 10=20;20,21=21
2851

---

[H:17][C:9]([H:18])([H:19])[C:8]#[C:7][C:6](=[N-:2])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14].[H:1][O+:5]([H:10])[H:11]
('2\tsp2\tNone\t2', '1\tsigma\t5\t2') ('2\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][OH2+:21].CCC(=[N-:10])C#CC>>[H:20][N:10]=C(CC)C#CC.[OH2:21] 10=20;20,21=21
n_N > σ^*_C-C CC[C:20](=[N-:10])[C:21]#CC.[OH3+]>>CC[C:20]#[N:10].CC#[C-:21].[OH3+] 10=20;20,21=21
2851

---

[H:17][C:9]([H:18])([H:19])[C:8]#[C:7][C:6](=[N-:2])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14].[H:10001][O+:10005]([H:10010])[H:10011].[H:1][O+:5]([H:10])[H:11]
('2\tsp2\tNone\t2', '1\tsigma\t5\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][OH2+:21].CCC(=[N-:10])C#CC.[OH3+]>>[H:20][N:10]=C(CC)C#CC.[OH3+].[OH2:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH2+:11].[H:20][OH2+:21].CCC(=[N-])C#CC>>[H:10][H:20].CCC(=[N-])C#CC.[OH2:21].[OH2+2:11] 10,11=10,20;20,21=21
2853

---

[H:17][C:8]([H:18])([H:19])[C:7]#[C:5][C:3]([C:1]([H:12])([H:13])[C:2]([H:14])([H:15])[H:16])([N+:4]([H:10])([H:9])[H:11])[O:6][H:20]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('6\tsp3\tNone\t2', '10\tsigma\t4\t2')
n_O > σ^*_C-N CC[C:20](C#CC)([NH3+:21])[OH:10]>>CC[C:20](=[OH+:10])C#CC.[NH3:21] 10=20;20,21=21
n_O > σ^*_H-N [H:20][NH2+:21]C(CC)(C#CC)[OH:10]>>[H:20][OH+:10]C(CC)(C#CC)[NH2:21] 10=20;20,21=21
2854

---

[H:17][C:8]([H:18])([H:19])[C:7]#[C:5][C:3]([C:1]([H:12])([H:13])[C:2]([H:14])([H:15])[H:16])([N+:4]([H:10])([H:9])[H:11])[O:6][H:20]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CC[C:20](C#CC)([NH3+:21])[OH:10]>>CC[C:20](=[OH+:10])C#CC.[NH3:21] 10=20;20,21=21
σ_C-C > σ^*_C-N [CH3:11][CH2:10][C:20](C#CC)([NH3+:21])O>>[CH3+:11].CC#C[C:20](=[CH2:10])O.[NH3:21] 10,11=10,20;20,21=21
2854

---

[H:17][C:8]([H:18])([H:19])[C:7]#[C:5][C:3]([C:1]([H:12])([H:13])[C:2]([H:14])([H:15])[H:16])([N+:4]([H:10])([H:9])[H:11])[O:6][H:20]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('5\tpi\t7\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CC[C:20](C#CC)([NH3+:21])[OH:10]>>CC[C:20](=[OH+:10])C#CC.[NH3:21] 10=20;20,21=21
π_C#C > σ^*_C-N CC[C:20]([C:10]#[C:11]C)([NH3+:21])O>>CC[C:20](=[C:10]=[C+:11]C)O.[NH3:21] 10,11=10,20;20,21=21
2854

---

[H:10017][C:10008]([H:10018])([H:10019])[C:10007]#[C:10005][C:10003]([C:10001]([H:10012])([H:10013])[C:10002]([H:10014])([H:10015])[H:10016])([N+:10004]([H:10010])([H:10009])[H:10011])[O:10006][H:10020].[H:17][C:8]([H:18])([H:19])[C:7]#[C:5][C:3]([C:1]([H:12])([H:13])[C:2]([H:14])([H:15])[H:16])([N+:4]([H:10])([H:9])[H:11])[O:6][H:20]
('6\tsp3\tNone\t2', '3\tsigma\t4\t2') ('10007\tpi\t10005\t2; 10003\tsigma\t10006\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-N CCC(C#CC)([NH3+])O.CC[C:20](C#CC)([NH3+:21])[OH:10]>>CC[C:20](=[OH+:10])C#CC.CCC(C#CC)([NH3+])O.[NH3:21] 10=20;20,21=21
σ_C-O > π_C#C > σ^*_C-N CC[C:12]([C:11]#[C:10]C)([NH3+])[OH:13].CC[C:20](C#CC)([NH3+:21])O>>CC[C:12](=[C:11]=[C:10](C)[C:20](CC)(C#CC)O)[NH3+].[NH3:21].[OH+:13] 10,11=10,20;12,13=11,12;20,21=21
2856

---

[H:12]/[C:1](=[N:2]\[C:4]([H:13])([H:14])[H:15])/[C:3]([H:9])([H:10])[H:11].[H:16][C:6]([H:17])([H:18])[C:7]#[C-:5].[Na+:8]
('5\tsp\tNone\t2', '1\tpi\t2\t2') ('5\tsp\tNone\t2', '7\tsigma\t6\t2')
n_C > π^*_C=N C/[CH:20]=[N:21]/C.CC#[C-:10].[Na+]>>CC#[C:10][CH:20](C)[N-:21]C.[Na+] 10=20;20,21=21
n_C > σ^*_C-C C/C=N/C.[CH3:21][C:20]#[C-:10].[Na+]>>[CH3-:21].C/C=N/C.[C:20]$[C:10].[Na+] 10=20;20,21=21
2857

---

[H:12]/[C:1](=[N:2]\[C:4]([H:13])([H:14])[H:15])/[C:3]([H:9])([H:10])[H:11].[H:16][C:6]([H:17])([H:18])[C:7]#[C-:5].[Na+:8]
('5\tsp\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t9\t2', '1\tpi\t2\t2')
n_C > π^*_C=N C/[CH:20]=[N:21]/C.CC#[C-:10].[Na+]>>CC#[C:10][CH:20](C)[N-:21]C.[Na+] 10=20;20,21=21
σ_C-H > π^*_C=N [H:11][CH2:10]/[CH:20]=[N:21]/C.CC#[C-].[Na+]>>[H+:11].CC#[C-].C[N-:21][CH:20]=[CH2:10].[Na+] 10,11=10,20;20,21=21
2857

---

[H:13][C:3]([H:14])([H:15])[C:4]#[C:6][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[N-:2][C:10]([H:19])([H:20])[H:21].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tsigma\t13\t2')
n_N > σ^*_H-O [H:20][OH2+:21].CC#C[C@H](C)[N-:10]C>>[H:20][N:10](C)[C@@H](C)C#CC.[OH2:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20]C#C[C@H](C)[N-:10]C.[OH3+]>>[H-:21].C[C@H]1C#C[CH2:20][N:10]1C.[OH3+] 10=20;20,21=21
2860

---

[H:13][C:3]([H:14])([H:15])[C:4]#[C:6][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[N-:2][C:10]([H:19])([H:20])[H:21].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tpi\t6\t2')
n_N > σ^*_H-O [H:20][OH2+:21].CC#C[C@H](C)[N-:10]C>>[H:20][N:10](C)[C@@H](C)C#CC.[OH2:21] 10=20;20,21=21
n_N > π^*_C#C C[C:20]#[C:21][C@H](C)[N-:10]C.[OH3+]>>C[C@H]1[C-:21]=[C:20]([N:10]1C)C.[OH3+] 10=20;20,21=21
2860

---

[H:13][C:3]([H:14])([H:15])[C:4]#[C:6][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[N-:2][C:10]([H:19])([H:20])[H:21].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '7\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][OH2+:21].CC#C[C@H](C)[N-:10]C>>[H:20][N:10](C)[C@@H](C)C#CC.[OH2:21] 10=20;20,21=21
n_N > σ^*_C-C CC#C[C@H:20]([CH3:21])[N-:10]C.[OH3+]>>[CH3-:21].CC#C[C@@H:20]=[N:10]C.[OH3+] 10=20;20,21=21
2860

---

[H:13][C:3]([H:14])([H:15])[C:4]#[C:6][C@@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[N-:2][C:10]([H:19])([H:20])[H:21].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tpi\t6\t2; 7\tsigma\t8\t2')
n_N > σ^*_H-O [H:20][OH2+:21].CC#C[C@@H](C)[N-:10]C>>[H:20][N:10](C)[C@H](C)C#CC.[OH2:21] 10=20;20,21=21
n_N > π^*_C#C > σ^*_C-H [H:23][C@@:22](C)([C:21]#[C:20]C)[N-:10]C.[OH3+]>>[H-:23].C[C:20]1=[C:21]=[C@:22]([N:10]1C)C.[OH3+] 10=20;20,21=21,22;22,23=23
2863

---

[H:13][C:3]([H:14])([H:15])[C:4]#[C:6][C@@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[N-:2][C:10]([H:19])([H:20])[H:21].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tpi\t6\t2; 7\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][OH2+:21].CC#C[C@@H](C)[N-:10]C>>[H:20][N:10](C)[C@H](C)C#CC.[OH2:21] 10=20;20,21=21
n_N > π^*_C#C > σ^*_C-C C[C:20]#[C:21][C@@H:22]([CH3:23])[N-:10]C.[OH3+]>>[CH3-:23].C[C:20]1=[C:21]=[C@H:22][N:10]1C.[OH3+] 10=20;20,21=21,22;22,23=23
2863

---

[H:13][C:3]([H:14])([H:15])[C:4]#[C:6][C@@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[N-:2][C:10]([H:19])([H:20])[H:21].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t6\t2; 7\tsigma\t2\t2', '1\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][OH2+:21].CC#C[C@@H](C)[N-:10]C>>[H:20][N:10](C)[C@H](C)C#CC.[OH2:21] 10=20;20,21=21
σ_C-N > π_C#C > σ^*_H-O [H:20][OH2+:21].C[C:10]#[C:11][C@@H:12](C)[N-:13]C>>[H:20][C:10](=[C:11]=[C@H:12]C)C.C[N:13].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
2863

---

[H:15][C:6](=[C:7]([H:17])[C:1](=[O:2])[Cl:8])[H:16].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O:5][H:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 7\tpi\t6\t2')
n_O > π^*_C=O CC[OH:10].C=C[C:20](=[O:21])Cl>>CC[OH+:10][C:20](C=C)([O-:21])Cl 10=20;20,21=21
n_O > π^*_O=C > π^*_C=C CC[OH:10].[CH2:23]=[CH:22][C:21](=[O:20])Cl>>CC[OH+:10][O:20][C:21](=[CH:22][CH2-:23])Cl 10=20;20,21=21,22;22,23=23
2866

---

[H:15][C:6](=[C:7]([H:17])[C:1](=[O:2])[Cl:8])[H:16].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O:5][H:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t17\t2')
n_O > π^*_C=O CC[OH:10].C=C[C:20](=[O:21])Cl>>CC[OH+:10][C:20](C=C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](=C)C(=O)Cl.CC[OH:10]>>[H-:21].CC[OH+:10][C:20](=C)C(=O)Cl 10=20;20,21=21
2866

---

[H:15][C:6](=[C:7]([H:17])[C:1](=[O:2])[Cl:8])[H:16].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O:5][H:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 7\tsigma\t17\t2')
n_O > π^*_C=O CC[OH:10].C=C[C:20](=[O:21])Cl>>CC[OH+:10][C:20](C=C)([O-:21])Cl 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][C:22](=C)[C:21](=[O:20])Cl.CC[OH:10]>>[H-:23].CC[OH+:10][O:20][C:21](=[C:22]=C)Cl 10=20;20,21=21,22;22,23=23
2866

---

[H:15][C:6](=[C:7]([H:17])[C:1](=[O:2])[Cl:8])[H:16].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O:5][H:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t3\t2')
n_O > π^*_C=O CC[OH:10].C=C[C:20](=[O:21])Cl>>CC[OH+:10][C:20](C=C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[OH:10].C=CC(=O)Cl>>[H:20][OH+:10]C[CH2-:21].C=CC(=O)Cl 10=20;20,21=21
2866

---

[H:15][C:6](=[C:7]([H:17])[C:1](=[O:2])[Cl:8])[H:16].[H:10009][C:10003]([H:10010])([H:10011])[C:10004]([H:10012])([H:10013])[O:10005][H:10014].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O:5][H:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10012\tsigma\t10004\t2; 10005\tsigma\t10014\t2')
n_O > π^*_C=O CCO.CC[OH:10].C=C[C:20](=[O:21])Cl>>CCO.CC[OH+:10][C:20](C=C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-H [H:20][CH:21](C)[O:22][H:23].CC[OH:10].C=CC(=O)Cl>>[H-:23].[H:20][OH+:10]CC.C[CH:21]=[O:22].C=CC(=O)Cl 10=20;20,21=21,22;22,23=23
2867

---

[H:17][C:8](=[C:7]([H:16])[C@:6]([O-:9])([O@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C=C)([O-])Cl 10=20;20,21=21
n_O > σ^*_O-H [H:21][O@+:20](CC)[C@](C=C)([O-])Cl.[OH2:10]>>[H-:21].CC[O@@+:20]([C@](C=C)([O-])Cl)[OH2+:10] 10=20;20,21=21
2869

---

[H:17][C:8](=[C:7]([H:16])[C@:6]([O-:9])([O@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C=C)([O-])Cl 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-O CC[O@@H+:23][C@:22]([CH:21]=[CH2:20])([O-])Cl.[OH2:10]>>CC[OH:23].[CH2:20]([CH:21]=[C@:22]([O-])Cl)[OH2+:10] 10=20;20,21=21,22;22,23=23
2869

---

[H:17][C:8](=[C:7]([H:16])[C@:6]([O-:9])([O@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C=C)([O-])Cl 10=20;20,21=21
n_O > σ^*_C-Cl CC[O@@H+][C@:20](C=C)([O-])[Cl:21].[OH2:10]>>CC[O@@H+][C@:20](C=C)([OH2+:10])[O-].[Cl-:21] 10=20;20,21=21
2869

---

[H:17][C:8](=[C:7]([H:16])[C@:6]([O-:9])([O@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C=C)([O-])Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21](=C)[C@]([O-])([O@H+]CC)Cl.[OH2:10]>>[H:20][OH2+:10].CC[O@@H+][C@]([C-:21]=C)([O-])Cl 10=20;20,21=21
2869

---

[H:17][C:8](=[C:7]([H:16])[C@:6]([O-:9])([O@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C=C)([O-])Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([CH2:11][CH3:10])[C@](C=C)([O-])Cl.O>>[H:20][CH3:10].C=C[C@]([O-])([O:21][CH2+:11])Cl.O 10,11=10,20;20,21=21
2869

---

[H:17][C:8](=[C:7]([H:16])[C@:6]([O-:9])([O@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C=C)([O-])Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21](CC)[C@:10]([CH:11]=C)([O-])Cl.O>>[H:20][C@@:10]([O-])([O:21]CC)Cl.C=[CH+:11].O 10,11=10,20;20,21=21
2869

---

[H:10017][C:10008](=[C:10007]([H:10016])[C@:10006]([O-:10009])([O@+:10001]([H:10002])[C:10004]([H:10011])([H:10012])[C:10005]([H:10013])([H:10014])[H:10015])[Cl:10010])[H:10018].[H:17][C:8](=[C:7]([H:16])[C@:6]([O-:9])([O@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10006\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@](C=C)([O-])Cl.CC[O@@H+][C@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O@@H+][C@](C=C)([O-])Cl.CC[O:21][C@](C=C)([O-])Cl 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@+:21](CC)[C@](C=C)([O-])Cl.CC[O@@H+:10][C@:11](C=C)([O-])Cl.O>>[H][O@@+:10]([H:20])CC.CC[O:21][C@](C=C)([O-])Cl.C=C[C@+:11]([O-])Cl.O 10,11=10,20;20,21=21
2871

---

[H:15][C:8](=[C:7]([H:14])[C@:1]([O-:2])([O:6][C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])[Cl:3])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t12\t2')
n_O > σ^*_C-Cl CCO[C@:20](C=C)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O[C@](C=C)([O-:10])Cl>>[H-:21].C[CH:20]1[O:10][C@](O1)(C=C)Cl 10=20;20,21=21
2872

---

[H:15][C:8](=[C:7]([H:14])[C@:1]([O-:2])([O:6][C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])[Cl:3])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2; 1\tsigma\t6\t2')
n_O > σ^*_C-Cl CCO[C@:20](C=C)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-O CC[O:23][C@:22]([CH:21]=[CH2:20])([O-:10])Cl>>CC[O-:23].[CH2:20]1[CH:21]=[C@:22]([O:10]1)Cl 10=20;20,21=21,22;22,23=23
2872

---

[H:15][C:8](=[C:7]([H:14])[C@:1]([O-:2])([O:6][C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])[Cl:3])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t7\t2; 1\tsigma\t6\t2')
n_O > σ^*_C-Cl CCO[C@:20](C=C)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C:21](=C)[C@:22]([O-:10])([O:23]CC)Cl>>[H:20][O:10][C@@:22](=[C:21]=C)Cl.CC[O-:23] 10=20;20,21=21,22;22,23=23
2872

---

[H:17][C:8](=[C:7]([H:16])[C@:6]([O-:9])([O@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t7\t2; 6\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C=C)([O-])Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C:21](=C)[C@:22]([O-:23])([O@@H+]CC)Cl.[OH2:10]>>[H:20][OH2+:10].CC[O@H+][C@@:22](=[C:21]=C)Cl.[O-2:23] 10=20;20,21=21,22;22,23=23
2875

---

[H:17][C:8](=[C:7]([H:16])[C@:6]([O-:9])([O@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('19\tsigma\t3\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C=C)([O-])Cl 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH:11].[H:20][O@@+:21](CC)[C@](C=C)([O-])Cl>>[H:20][H:10].CC[O:21][C@](C=C)([O-])Cl.[OH+:11] 10,11=10,20;20,21=21
2875

---

[H:17][C:8](=[C:7]([H:16])[C@@:6]([O-:9])([O@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C=C)([O-])Cl 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C[O@@H+][C@@](C=C)([O-])Cl.[OH2:10]>>[H-:21].C=C[C@@]([O-])([O@H+]C[CH2:20][OH2+:10])Cl 10=20;20,21=21
2878

---

[H:17][C:8](=[C:7]([H:16])[C@@:6]([O-:9])([O@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C=C)([O-])Cl 10=20;20,21=21
n_O > σ^*_C-C CC[O@@H+][C@@:20]([CH:21]=C)([O-])Cl.[OH2:10]>>CC[O@@H+][C@:20]([OH2+:10])([O-])Cl.C=[CH-:21] 10=20;20,21=21
2878

---

[H:17][C:8](=[C:7]([H:16])[C@@:6]([O-:9])([O@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C=C)([O-])Cl 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O@+:21](CC)[C@@:22]([CH:23]=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O+:21]=[C@:22]([O-])Cl.C=[CH-:23] 10=20;20,21=21,22;22,23=23
2878

---

[H:17][C:8](=[C:7]([H:16])[C@@:6]([O-:9])([O@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C=C)([O-])Cl 10=20;20,21=21
n_O > σ^*_C-O CC[O@@H+][C@@:20](C=C)([O-:21])Cl.[OH2:10]>>CC[O@@H+][C@:20](C=C)([OH2+:10])Cl.[O-2:21] 10=20;20,21=21
2878

---

[H:17][C:8](=[C:7]([H:16])[C@@:6]([O-:9])([O@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C=C)([O-])Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([CH2:10][CH3:11])[C@@](C=C)([O-])Cl.O>>[H:20][CH2:10][O:21][C@@](C=C)([O-])Cl.[CH3+:11].O 10,11=10,20;20,21=21
2878

---

[H:17][C:8](=[C:7]([H:16])[C@@:6]([O-:9])([O@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C=C)([O-])Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)[O@@+:21]([H:20])[C@@](C=C)([O-])Cl.O>>[H:20][H:10].C[CH+:11][O:21][C@@](C=C)([O-])Cl.O 10,11=10,20;20,21=21
2878

---

[H:10017][C:10008](=[C:10007]([H:10016])[C@@:10006]([O-:10009])([O@+:10001]([H:10002])[C:10004]([H:10011])([H:10012])[C:10005]([H:10013])([H:10014])[H:10015])[Cl:10010])[H:10018].[H:17][C:8](=[C:7]([H:16])[C@@:6]([O-:9])([O@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10006\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C=C)([O-])Cl.CC[O@@H+][C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O@@H+][C@@](C=C)([O-])Cl.CC[O:21][C@@](C=C)([O-])Cl 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@+:21](CC)[C@@](C=C)([O-])Cl.CC[O@@H+:10][C@@:11](C=C)([O-])Cl.O>>[H][O@@+:10]([H:20])CC.CC[O:21][C@@](C=C)([O-])Cl.C=C[C@@+:11]([O-])Cl.O 10,11=10,20;20,21=21
2880

---

[H:15][C:8](=[C:7]([H:14])[C@@:1]([O-:2])([O:6][C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])[Cl:3])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@:20](C=C)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH:11](C)O[C@@:20](C=C)([O-])[Cl:21]>>[H:10][C@@:20](C=C)([O-])O[CH+:11]C.[Cl-:21] 10,11=10,20;20,21=21
2881

---

[H:17][C:8](=[C:7]([H:16])[C@@:6]([O-:9])([O@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C=C)([O-])Cl 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]=C[C@@]([O-])([O@@H+]CC)Cl.[OH2:10]>>[H-:21].CC[O@H+][C@@](C=[CH:20][OH2+:10])([O-])Cl 10=20;20,21=21
2884

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:6][C:1](=[O:2])[C:5]([H:18])([H:19])[H:20])[H:23].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O:7][H:17]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '22\tsigma\t11\t2')
n_O > π^*_C=O CC[OH:10].C[C:20](=[O:21])OC(=O)C=C>>CC[OH+:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]=CC(=O)OC(=O)C.CC[OH:10]>>[H:20][OH+:10]CC.CC(=O)OC(=O)C=[CH-:21] 10=20;20,21=21
2887

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:6][C:1](=[O:2])[C:5]([H:18])([H:19])[H:20])[H:23].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O:7][H:17]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t12\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[OH:10].C[C:20](=[O:21])OC(=O)C=C>>CC[OH+:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10]CO.C[C:20](=[O:21])OC(=O)C=C>>[H+:11].C[C:20]([CH2:10]CO)([O-:21])OC(=O)C=C 10,11=10,20;20,21=21
2887

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:6][C:1](=[O:2])[C:5]([H:18])([H:19])[H:20])[H:23].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O:7][H:17]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tpi\t10\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[OH:10].C[C:20](=[O:21])OC(=O)C=C>>CC[OH+:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
π_C=C > π^*_C=O CCO.C[C:20](=[O:21])OC(=O)[CH:11]=[CH2:10]>>CCO.C[C:20]1([CH2:10][CH+:11]C(=O)O1)[O-:21] 10,11=10,20;20,21=21
2887

---

[H:22][C:11](=[C:10]([H:21])[C:1](=[O:2])[O:9][C:6](=[O:8])[C:5]([H:18])([H:19])[H:20])[H:23].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O:7][H:17]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[OH:10].CC(=O)O[C:20](=[O:21])C=C>>CC[OH+:10][C:20](C=C)([O-:21])OC(=O)C 10=20;20,21=21
σ_C-C > π^*_C=O [CH3:10][CH2:11]O.CC(=O)O[C:20](=[O:21])C=C>>CC(=O)O[C:20]([CH3:10])(C=C)[O-:21].[CH2+:11]O 10,11=10,20;20,21=21
2890

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:6][C:1](=[O:2])[C:5]([H:18])([H:19])[H:20])[H:23].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O:7][H:17]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '21\tsigma\t10\t2; 8\tpi\t9\t2')
n_O > π^*_C=O CC[OH:10].C[C:20](=[O:21])OC(=O)C=C>>CC[OH+:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](=C)[C:22](=[O:23])OC(=O)C.CC[OH:10]>>[H:20][OH+:10]CC.CC(=O)O[C:22](=[C:21]=C)[O-:23] 10=20;20,21=21,22;22,23=23
2892

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:6][C:1](=[O:2])[C:5]([H:18])([H:19])[H:20])[H:23].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O:7][H:17]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '10\tsigma\t21\t2')
n_O > π^*_C=O CC[OH:10].C[C:20](=[O:21])OC(=O)C=C>>CC[OH+:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](=C)C(=O)OC(=O)C.CC[OH:10]>>[H-:21].CC[OH+:10][C:20](=C)C(=O)OC(=O)C 10=20;20,21=21
2892

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:6][C:1](=[O:2])[C:5]([H:18])([H:19])[H:20])[H:23].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O:7][H:17]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[OH:10].C[C:20](=[O:21])OC(=O)C=C>>CC[OH+:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
σ_C-C > π^*_C=O [CH3:10][CH2:11]O.C[C:20](=[O:21])OC(=O)C=C>>C[C:20]([CH3:10])([O-:21])OC(=O)C=C.[CH2+:11]O 10,11=10,20;20,21=21
2892

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:6][C:1](=[O:2])[C:5]([H:18])([H:19])[H:20])[H:23].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O:7][H:17]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tpi\t8\t2; 10\tpi\t11\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[OH:10].C[C:20](=[O:21])OC(=O)C=C>>CC[OH+:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
π_C=C > π_O=C > π^*_C=O CCO.C[C:20](=[O:21])O[C:11](=[O:10])[CH:12]=[CH2:13]>>CCO.C[C:20]1([O:10][C:11](=[CH:12][CH2+:13])O1)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
2892

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:6][C:1](=[O:2])[C:5]([H:18])([H:19])[H:20])[H:23].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O:7][H:17]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('17\tsigma\t7\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[OH:10].C[C:20](=[O:21])OC(=O)C=C>>CC[OH+:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
σ_H-O > π^*_C=O [H:10][O:11]CC.C[C:20](=[O:21])OC(=O)C=C>>[H:10][C:20](C)([O-:21])OC(=O)C=C.CC[O+:11] 10,11=10,20;20,21=21
2892

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[O@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tpi\t10\t2; 12\tpi\t13\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > π^*_O=C > π^*_C=C CC[O@@H+][C@](C)([O-])O[C:21](=[O:20])[CH:22]=[CH2:23].[OH2:10]>>CC[O@@H+][C@](C)([O-])O[C:21](=[CH:22][CH2-:23])[O:20][OH2+:10] 10=20;20,21=21,22;22,23=23
2897

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[O@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21](CC)[C@:10]([CH3:11])([O-])OC(=O)C=C.O>>[H:20][C@:10]([O-])([O:21]CC)OC(=O)C=C.[CH3+:11].O 10,11=10,20;20,21=21
2897

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[O@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@+:21](CC)[C@:11](C)([O-])[O:10]C(=O)C=C.O>>[H:20][O:10]C(=O)C=C.CC[O:21][C@@+:11](C)[O-].O 10,11=10,20;20,21=21
2897

---

[H:21][C:11](=[C:10]([H:20])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t4\t2; 5\tsigma\t6\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CCO[C@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23][C@](C)([O-:10])OC(=O)C=C>>[H:20][O:10][C@@](C)([O-:23])OC(=O)C=C.[CH2:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
2900

---

[H:21][C:11](=[C:10]([H:20])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CCO[C@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CCO[C@:20](C)([O-])[O:21]C(=[O:10])C=C>>CCO[C@@:20](C)([O-])[O+:10]=C(C=C)[O-:21] 10=20;20,21=21
2900

---

[H:10][C:3](=[C:4]([H:12])[C:6](=[O:7])[O-:2])[H:11].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tpi\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.[OH2:21] 10=20;20,21=21
n_O > π^*_C=C [CH2:20]=[CH:21]C(=O)[O-:10].[OH3+]>>[CH2:20]1[CH-:21]C(=O)[O:10]1.[OH3+] 10=20;20,21=21
2903

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[O@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@]([O-])([O@@H+]CC)OC(=O)C=C.[OH2:10]>>[H-:21].CC[O@H+][C@]([CH2:20][OH2+:10])([O-])OC(=O)C=C 10=20;20,21=21
2906

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[O@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_O-C CC[O@H+][C@](C)([O-])[O:20][C:21](=O)C=C.[OH2:10]>>CC[O@H+][C@](C)([O-])[O:20][OH2+:10].C=C[C-:21]=O 10=20;20,21=21
2906

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[O@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '23\tsigma\t13\t2; 12\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]=[C:22]([H:23])C(=O)O[C@@](C)([O-])[O@@H+]CC.[OH2:10]>>[H-:23].[H:20][OH2+:10].CC[O@H+][C@](C)([O-])OC(=O)[C:22]#[CH:21] 10=20;20,21=21,22;22,23=23
2906

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[O@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('13\tpi\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)[CH:11]=[CH2:10].O>>[H:20][CH2:10][CH+:11]C(=O)O[C@@](C)([O-])[O:21]CC.O 10,11=10,20;20,21=21
2906

---

[H:10023][C:10013](=[C:10012]([H:10022])[C:10010](=[O:10011])[O:10009][C@@:10006]([C:10007]([H:10019])([H:10020])[H:10021])([O-:10008])[O@@+:10001]([H:10002])[C:10004]([H:10014])([H:10015])[C:10005]([H:10016])([H:10017])[H:10018])[H:10024].[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[O@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10006\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)C=C.CC[O@H+][C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[O@H+][C@](C)([O-])OC(=O)C=C.CC[O:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)C=C.CC[O@H+:10][C@:11](C)([O-])OC(=O)C=C.O>>[H][O@+:10]([H:20])CC.CC[O:21][C@](C)([O-])OC(=O)C=C.C[C@@+:11]([O-])OC(=O)C=C.O 10,11=10,20;20,21=21
2908

---

[H:10023][C:10013](=[C:10012]([H:10022])[C:10010](=[O:10011])[O:10009][C@@:10006]([C:10007]([H:10019])([H:10020])[H:10021])([O-:10008])[O@@+:10001]([H:10002])[C:10004]([H:10014])([H:10015])[C:10005]([H:10016])([H:10017])[H:10018])[H:10024].[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[O@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10004\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)C=C.CC[O@H+][C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[O@H+][C@](C)([O-])OC(=O)C=C.CC[O:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@@+:21](CC)[C@](C)([O-])OC(=O)C=C.C[CH2:11][O@H+:10][C@](C)([O-])OC(=O)C=C.O>>[H][O@+:10]([H:20])[C@](C)([O-])OC(=O)C=C.C[CH2+:11].CC[O:21][C@](C)([O-])OC(=O)C=C.O 10,11=10,20;20,21=21
2908

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[O@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_C-C CC[O@@H+][C@@:21]([CH3:20])([O-])OC(=O)C=C.[OH2:10]>>CC[O@@H+][C@@-:21]([O-])OC(=O)C=C.[CH3:20][OH2+:10] 10=20;20,21=21
2909

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[O@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t9\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C)([O-])OC(=O)C=C 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@+:21](CC)[C@@:10](C)([O-])[O:11]C(=O)C=C.O>>[H:20][C@@:10](C)([O-])[O:21]CC.C=CC(=O)[O+:11].O 10,11=10,20;20,21=21
2909

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[O@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tpi\t10\t2; 9\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > π_O=C > σ^*_H-O [H:20][O@+:21](CC)[C@@](C)([O-])[O:12][C:11](=[O:10])C=C.O>>[H:20][O:10][C:11](=[O+:12][C@](C)([O-])[O:21]CC)C=C.O 10,11=10,20;12=11;20,21=21
2909

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[O@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t9\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C)([O-])OC(=O)C=C 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C)([O-])[O:11][C:10](=O)C=C.O>>[H:20][C:10](=O)C=C.CC[O:21][C@@](C)([O-])[O+:11].O 10,11=10,20;20,21=21
2909

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[O@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('13\tpi\t12\t2; 10\tsigma\t9\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C)([O-])OC(=O)C=C 10=20;20,21=21
σ_C-O > π_C=C > σ^*_H-O [H:20][O@+:21](CC)[C@@](C)([O-])[O:13][C:12](=O)[CH:11]=[CH2:10].O>>[H:20][CH2:10][CH:11]=[C:12]=O.CC[O:21][C@@](C)([O-])[O+:13].O 10,11=10,20;12,13=11,12;20,21=21
2909

---

[H:21][C:11](=[C:10]([H:20])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([O-:10])[O:21]C(=O)C=C>>CCO[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[CH2:20][O:21][C@@](C)([O-:10])OC(=O)C=C>>C[CH2:20][O:10][C@](C)([O-:21])OC(=O)C=C 10=20;20,21=21
2912

---

[H:21][C:11](=[C:10]([H:20])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([O-:10])[O:21]C(=O)C=C>>CCO[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-C CC[O:20][C@@:21](C)([O-:10])OC(=O)C=C>>CC[O:20][O:10][C@@-:21](C)OC(=O)C=C 10=20;20,21=21
2912

---

[H:21][C:11](=[C:10]([H:20])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tpi\t10\t2; 8\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([O-:10])[O:21]C(=O)C=C>>CCO[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-O CCO[C@@](C)([O-:10])[O:23][C:22](=O)[CH:21]=[CH2:20]>>CCO[C@](C)([O-:23])[O:10][CH2:20][CH:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
2912

---

[H:21][C:11](=[C:10]([H:20])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([O-:10])[O:21]C(=O)C=C>>CCO[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C[CH2:10][O:11][C@@:20](C)([O-])[O:21]C(=O)C=C>>C[CH2:10][C@@:20](C)([O-])[O+:11].C=CC(=O)[O-:21] 10,11=10,20;20,21=21
2912

---

[H:21][C:11](=[C:10]([H:20])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2; 10\tpi\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([O-:10])[O:21]C(=O)C=C>>CCO[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
π_C=C > π_O=C > σ^*_C-O CCO[C@@:20](C)([O-])[O:21][C:11](=[O:10])[CH:12]=[CH2:13]>>CCO[C@:20](C)([O-])[O:10][C:11](=[CH:12][CH2+:13])[O-:21] 10,11=10,20;12,13=11,12;20,21=21
2912

---

[H:21][C:11](=[C:10]([H:20])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('21\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([O-:10])[O:21]C(=O)C=C>>CCO[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11]=CC(=O)[O:21][C@:20](C)([O-])OCC>>[H:10][C@@:20](C)([O-])OCC.[CH+:11]=CC(=O)[O-:21] 10,11=10,20;20,21=21
2912

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[O@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tsigma\t4\t2; 1\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH:21](C)[O@H+:22][C@@:23](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].C[CH:21]=[OH+:22].C[C@-:23]([O-])OC(=O)C=C 10=20;20,21=21,22;22,23=23
2915

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[O@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '19\tsigma\t7\t2; 6\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@@:22]([O-])([O@@H+]CC)[O:23]C(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[O@H+][C@:22](=[CH2:21])[O-].C=CC(=O)[O-:23] 10=20;20,21=21,22;22,23=23
2915

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[O@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_C-O CC[O@H+][C@@](C)([O-])[O:21][C:20](=O)C=C.[OH2:10]>>CC[O@H+][C@](C)([O-:21])[O-].C=C[C:20](=O)[OH2+:10] 10=20;20,21=21
2915

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[O@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C)([O-])OC(=O)C=C 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]([CH2:11][CH3:10])[C@@](C)([O-])OC(=O)C=C.O>>[H:20][CH3:10].C[C@@]([O-])([O:21][CH2+:11])OC(=O)C=C.O 10,11=10,20;20,21=21
2915

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[O@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t9\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C)([O-])OC(=O)C=C 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@@+:21](CC)[C@@:10](C)([O-])[O:11]C(=O)C=C.O>>[H:20][C@@:10](C)([O-])[O:21]CC.C=CC(=O)[O+:11].O 10,11=10,20;20,21=21
2915

---

[H:20][C:8](=[C:7]([H:19])[C@@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[O@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t5\t2; 4\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])[O@@H+][C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H-:23].[H:20][OH2+:10].CC(=O)O[C@@](C=C)([O-])[O@H+][CH:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
2918

---

[H:20][C:8](=[C:7]([H:19])[C@@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[O@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-O CC[O@@H+:23][C@:22]([CH:21]=[CH2:20])([O-])OC(=O)C.[OH2:10]>>CC[OH:23].CC(=O)O[C@:22](=[CH:21][CH2:20][OH2+:10])[O-] 10=20;20,21=21,22;22,23=23
2918

---

[H:20][C:8](=[C:7]([H:19])[C@@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[O@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](=C)[C@]([O-])([O@H+]CC)OC(=O)C.[OH2:10]>>[H-:21].CC[O@@H+][C@]([C:20](=C)[OH2+:10])([O-])OC(=O)C 10=20;20,21=21
2918

---

[H:18][C:8](=[C:7]([H:17])[C@@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t8\t2; 7\tsigma\t17\t2')
n_O > σ^*_C-O CCO[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]=[C:22]([H:23])[C@]([O-:10])(OCC)OC(=O)C>>[H-:23].[H:20][O:10][C@@]([C:22]#[CH:21])(OCC)OC(=O)C 10=20;20,21=21,22;22,23=23
2921

---

[H:18][C:8](=[C:7]([H:17])[C@@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t4\t2')
n_O > σ^*_C-O CCO[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]CO[C@](C=C)([O-:10])OC(=O)C>>[H:20][O:10][C@@](C=C)(OC[CH2-:21])OC(=O)C 10=20;20,21=21
2921

---

[H:10018][C:10008](=[C:10007]([H:10017])[C@@:10001]([O-:10002])([O:10003][C:10009](=[O:10010])[C:10011]([H:10020])([H:10021])[H:10022])[O:10006][C:10005]([H:10015])([H:10016])[C:10004]([H:10012])([H:10013])[H:10014])[H:10019].[H:18][C:8](=[C:7]([H:17])[C@@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10008\tpi\t10007\t2; 10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](C=C)([O-])OC(=O)C.CCO[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C=C.CCO[C@](C=C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-O > π_C=C > σ^*_C-O CCO[C@:12]([CH:11]=[CH2:10])([O-:13])OC(=O)C.CCO[C@:20](C=C)([O-])[O:21]C(=O)C>>CCO[C@@:12](=[CH:11][CH2:10][C@:20](C=C)([O-])OCC)OC(=O)C.CC(=O)[O-:21].[O:13] 10,11=10,20;12,13=11,12;20,21=21
2923

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tpi\t4\t2; 3\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])[O-:10].[OH3+]>>[H-:23].[CH2:22]=[C:21]1[O:20][O:10]1.[OH3+] 10=20;20,21=21,22;22,23=23
2924

---

[H:20][C:8](=[C:7]([H:19])[C@@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[O@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20][O@H+][C@](C=C)([O-])OC(=O)C.[OH2:10]>>[CH3-:21].CC(=O)O[C@@](C=C)([O-])[O@@H+][CH2:20][OH2+:10] 10=20;20,21=21
2927

---

[H:20][C:8](=[C:7]([H:19])[C@@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[O@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O@@+:21](CC)[C@:22]([CH:23]=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O+:21]=[C@:22]([O-])OC(=O)C.C=[CH-:23] 10=20;20,21=21,22;22,23=23
2927

---

[H:20][C:8](=[C:7]([H:19])[C@@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[O@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-O CC[O@H+][C@:22]([CH:21]=[CH2:20])([O-:23])OC(=O)C.[OH2:10]>>CC[O@H+][C@@:22](=[CH:21][CH2:20][OH2+:10])OC(=O)C.[O-2:23] 10=20;20,21=21,22;22,23=23
2927

---

[H:20][C:8](=[C:7]([H:19])[C@@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[O@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_O-C CC[O@H+][C@:21](C=C)([O-:20])OC(=O)C.[OH2:10]>>CC[O@H+][C@@-:21](C=C)OC(=O)C.[OH2+:10][O-:20] 10=20;20,21=21
2927

---

[H:20][C:8](=[C:7]([H:19])[C@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[O@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-O CC[O@@H+][C@@:22]([CH:21]=[CH2:20])([O-])[O:23]C(=O)C.[OH2:10]>>CC[O@@H+][C@:22](=[CH:21][CH2:20][OH2+:10])[O-].CC(=O)[O-:23] 10=20;20,21=21,22;22,23=23
2930

---

[H:20][C:8](=[C:7]([H:19])[C@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[O@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tpi\t11\t2')
n_O > σ^*_H-O [H:20][O@+:21](CC)[C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > π^*_O=C CC[O@@H+][C@@](C=C)([O-])O[C:21](=[O:20])C.[OH2:10]>>CC[O@@H+][C@@](C=C)([O-])O[C-:21](C)[O:20][OH2+:10] 10=20;20,21=21
2930

---

[H:18][C:8](=[C:7]([H:17])[C@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t5\t2; 4\tsigma\t12\t2')
n_O > σ^*_C-O CCO[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])O[C@@](C=C)([O-:10])OC(=O)C>>[H-:23].[H:20][O:10][C@](C=C)(O[CH:21]=[CH2:22])OC(=O)C 10=20;20,21=21,22;22,23=23
2933

---

[H:18][C:8](=[C:7]([H:17])[C@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t8\t2; 7\tsigma\t17\t2')
n_O > σ^*_C-O CCO[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]=[C:22]([H:23])[C@@]([O-:10])(OCC)OC(=O)C>>[H-:23].[H:20][O:10][C@]([C:22]#[CH:21])(OCC)OC(=O)C 10=20;20,21=21,22;22,23=23
2933

---

[H:18][C:8](=[C:7]([H:17])[C@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][CH2:10]O[C@@:20](C=C)([O-])[O:21]C(=O)C>>[CH3+:11].CC(=O)[O-:21].C=C[C@:20]1([CH2:10]O1)[O-] 10,11=10,20;20,21=21
2933

---

[H:18][C:8](=[C:7]([H:17])[C@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tpi\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
π_O=C > σ^*_C-O CCO[C@@:20](C=C)([O-])[O:21][C:11](=[O:10])C>>CCO[C@:20](C=C)([O-])[O:10][C+:11](C)[O-:21] 10,11=10,20;20,21=21
2933

---

[H:10018][C:10008](=[C:10007]([H:10017])[C@:10001]([O-:10002])([O:10003][C:10009](=[O:10010])[C:10011]([H:10020])([H:10021])[H:10022])[O:10006][C:10005]([H:10015])([H:10016])[C:10004]([H:10012])([H:10013])[H:10014])[H:10019].[H:18][C:8](=[C:7]([H:17])[C@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](C=C)([O-])OC(=O)C.CCO[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C=C.CCO[C@@](C=C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CCO[C@@](C=C)([O-])[O:10]C(=O)C.CCO[C@@:20](C=C)([O-])[O:21]C(=O)C>>CCO[C@@](C=C)([O-])[O+:10](C(=O)C)[C@@:20](C=C)([O-])OCC.CC(=O)[O-:21] 10=20;20,21=21
2935

---

[H:20][C:8](=[C:7]([H:19])[C@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[O@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21][O@H+][C@@](C=C)([O-])OC(=O)C.[OH2:10]>>CC(=O)O[C@](C=C)([O-])[O@@H+][CH2-:21].[CH3:20][OH2+:10] 10=20;20,21=21
2936

---

[H:20][C:8](=[C:7]([H:19])[C@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[O@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tpi\t12\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > π^*_C=O CC[O@H+][C@@](C=C)([O-])O[C:20](=[O:21])C.[OH2:10]>>CC[O@H+][C@@](C=C)([O-])O[C:20](C)([OH2+:10])[O-:21] 10=20;20,21=21
2936

---

[H:20][C:8](=[C:7]([H:19])[C@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[O@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t10\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@@+:21](CC)[C@@](C=C)([O-])[O:11][C:10](=O)C.O>>[H:20][C:10](=O)C.CC[O:21][C@@](C=C)([O-])[O+:11].O 10,11=10,20;20,21=21
2936

---

[H:10020][C:10008](=[C:10007]([H:10019])[C@:10006]([O-:10009])([O:10010][C:10011](=[O:10012])[C:10013]([H:10022])([H:10023])[H:10024])[O@@+:10001]([H:10002])[C:10004]([H:10014])([H:10015])[C:10005]([H:10016])([H:10017])[H:10018])[H:10021].[H:20][C:8](=[C:7]([H:19])[C@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[O@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10006\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@@](C=C)([O-])OC(=O)C.CC[O@H+][C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O@H+][C@@](C=C)([O-])OC(=O)C.CC[O:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@@+:21](CC)[C@@](C=C)([O-])OC(=O)C.CC[O@H+:10][C@@:11](C=C)([O-])OC(=O)C.O>>[H][O@+:10]([H:20])CC.CC[O:21][C@@](C=C)([O-])OC(=O)C.CC(=O)O[C@+:11](C=C)[O-].O 10,11=10,20;20,21=21
2938

---

[H:10020][C:10008](=[C:10007]([H:10019])[C@:10006]([O-:10009])([O:10010][C:10011](=[O:10012])[C:10013]([H:10022])([H:10023])[H:10024])[O@@+:10001]([H:10002])[C:10004]([H:10014])([H:10015])[C:10005]([H:10016])([H:10017])[H:10018])[H:10021].[H:20][C:8](=[C:7]([H:19])[C@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[O@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](CC)[C@@](C=C)([O-])OC(=O)C.CC[O@H+][C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[O@H+][C@@](C=C)([O-])OC(=O)C.CC[O:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][O@@+:10](CC)[C@@](C=C)([O-])OC(=O)C.[H:20][O@@+:21](CC)[C@@](C=C)([O-])OC(=O)C.O>>[H+:11].[H:20][O@@+:10](CC)[C@@](C=C)([O-])OC(=O)C.CC[O:21][C@@](C=C)([O-])OC(=O)C.O 10,11=10,20;20,21=21
2938

---

[H:14][C:4](=[C:3]([H:16])[C:1](=[O:2])[H:17])[H:15].[H:8][C:5]([H:9])([H:10])[C:6]([H:11])([H:12])[S:7][H:13]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_S > π^*_C=C > π^*_C=O CC[SH:10].[CH2:20]=[CH:21][CH:22]=[O:23]>>CC[SH+:10][CH2:20][CH:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
n_S > σ^*_C-C CC[SH:10].C=[CH:20][CH:21]=O>>CC[SH+:10][CH:20]=C.[CH-:21]=O 10=20;20,21=21
2939

---

[H:14][C:4](=[C:3]([H:16])[C:1](=[O:2])[H:17])[H:15].[H:8][C:5]([H:9])([H:10])[C:6]([H:11])([H:12])[S:7][H:13]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '16\tsigma\t3\t2; 1\tpi\t2\t2')
n_S > π^*_C=C > π^*_C=O CC[SH:10].[CH2:20]=[CH:21][CH:22]=[O:23]>>CC[SH+:10][CH2:20][CH:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
n_S > σ^*_H-C > π^*_C=O [H:20][C:21](=C)[CH:22]=[O:23].CC[SH:10]>>[H:20][SH+:10]CC.C=[C:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
2939

---

[H:14][C:4](=[C:3]([H:16])[C:1](=[O:2])[H:17])[H:15].[H:8][C:5]([H:9])([H:10])[C:6]([H:11])([H:12])[S:7][H:13]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t5\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_S > π^*_C=C > π^*_C=O CC[SH:10].[CH2:20]=[CH:21][CH:22]=[O:23]>>CC[SH+:10][CH2:20][CH:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=O [CH3:11][CH2:10]S.[CH2:20]=[CH:21][CH:22]=[O:23]>>[CH3+:11].[CH2:20]([CH2:10]S)[CH:21]=[CH:22][O-:23] 10,11=10,20;20,21=21,22;22,23=23
2939

---

[H:17]/[C:7](=[C:8](/[H:18])\[O-:9])/[C:6]([H:15])([H:16])[S@+:1]([H:2])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[H:14].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C/[O-] 10=20;20,21=21
n_O > σ^*_C-C CC[S@@H+][CH2:21]/[CH:20]=C/[O-].[OH2:10]>>CC[S@@H+][CH2-:21].[CH:20](=C/[O-])\[OH2+:10] 10=20;20,21=21
2942

---

[H:17]/[C:7](=[C:8](/[H:18])\[O-:9])/[C:6]([H:15])([H:16])[S@+:1]([H:2])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[H:14].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '17\tsigma\t7\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C/[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20]/[C:21](=[CH:22]\[O-:23])/C[S@H+]CC.[OH2:10]>>[H:20][OH2+:10].CC[S@@H+]C[C:21]#[CH:22].[O-2:23] 10=20;20,21=21,22;22,23=23
2942

---

[H:17]/[C:7](=[C:8](/[H:18])\[O-:9])/[C:6]([H:15])([H:16])[S@+:1]([H:2])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[H:14].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t5\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C/[O-] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[S@@H+]C/C=C/[O-].[OH2:10]>>[H:20][OH2+:10].[CH2-:21]C[S@@H+]C/C=C/[O-] 10=20;20,21=21
2942

---

[H:17]/[C:7](=[C:8](/[H:18])\[O-:9])/[C:6]([H:15])([H:16])[S@+:1]([H:2])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[H:14].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C/[O-] 10=20;20,21=21
σ_C-C > σ^*_H-S [H:20][S@+:21]([CH2:10][CH3:11])C/C=C/[O-].O>>[H:20][CH2:10][S:21]C/C=C/[O-].[CH3+:11].O 10,11=10,20;20,21=21
2942

---

[H:17]/[C:7](=[C:8](/[H:18])\[O-:9])/[C:6]([H:15])([H:16])[S@+:1]([H:2])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[H:14].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('15\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C/[O-] 10=20;20,21=21
σ_H-C > σ^*_H-S [H:10][CH:11](/C=C/[O-])[S@+:21]([H:20])CC.O>>[H:10][H:20].CC[S:21][CH+:11]/C=C/[O-].O 10,11=10,20;20,21=21
2942

---

[H:19]/[C:4](=[C:3](/[H:20])\[O-:2])/[C:9]([H:17])([H:18])[S:8][C:7]([H:15])([H:16])[C:6]([H:12])([H:13])[H:14].[H:1][O+:5]([H:10])[H:11]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '17\tsigma\t9\t2; 8\tsigma\t7\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCSC/[CH:10]=[CH:11]/[O-:12]>>[H:20][CH:10](CSCC)[CH:11]=[O:12].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_S-C [H:20][CH:21](/[CH:10]=[CH:11]/[O-:12])[S:22][CH2:23]C.[OH3+]>>[H:20][CH:10]([CH:11]=[O:12])[CH:21]=[S:22].C[CH2-:23].[OH3+] 10,11=10,20;12=11;20,21=21,22;22,23=23
2945

---

[H:10019]/[C:10004](=[C:10003](/[H:10020])\[O-:10002])/[C:10009]([H:10017])([H:10018])[S:10008][C:10007]([H:10015])([H:10016])[C:10006]([H:10012])([H:10013])[H:10014].[H:19]/[C:4](=[C:3](/[H:20])\[O-:2])/[C:9]([H:17])([H:18])[S:8][C:7]([H:15])([H:16])[C:6]([H:12])([H:13])[H:14].[H:1][O+:5]([H:10])[H:11]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10003\tpi\t10004\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCSC/C=C/[O-].CCSC/[CH:10]=[CH:11]/[O-:12]>>[H:20][CH:10](CSCC)[CH:11]=[O:12].CCSC/C=C/[O-].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C CCSC/[CH:21]=[CH:20]/[O-].CCSC/[CH:10]=[CH:11]/[O-:12].[OH3+]>>CCSC[CH-:21][CH:20]([CH:10](CSCC)[CH:11]=[O:12])[O-].[OH3+] 10,11=10,20;12=11;20,21=21
2946

---

[H:17]/[C:7](=[C:8](/[H:18])\[O-:9])/[C:6]([H:15])([H:16])[S@@+:1]([H:2])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[H:14].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C/[O-] 10=20;20,21=21
n_O > σ^*_H-S > σ^*_C-C [H:20][S@@+:21]([CH2:22][CH3:23])C/C=C/[O-].[OH2:10]>>[H:20][OH2+:10].[CH3-:23].[CH2:22]=[S+:21]C/C=C/[O-] 10=20;20,21=21,22;22,23=23
2948

---

[H:17]/[C:7](=[C:8](/[H:18])\[O-:9])/[C:6]([H:15])([H:16])[S@@+:1]([H:2])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[H:14].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tsigma\t8\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C/[O-] 10=20;20,21=21
n_O > σ^*_H-C [H:20]/[C:21](=C\C[S@@H+]CC)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S@H+]C/C=[C-:21]/[O-] 10=20;20,21=21
2948

---

[H:17]/[C:7](=[C:8](/[H:18])\[O-:9])/[C:6]([H:15])([H:16])[S@@+:1]([H:2])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[H:14].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C/[O-] 10=20;20,21=21
σ_C-C > σ^*_H-S [H:20][S@@+:21](CC)[CH2:10]/[CH:11]=C/[O-].O>>[H]/[C+:11]=C/[O-].[H:20][CH2:10][S:21]CC.O 10,11=10,20;20,21=21
2948

---

[H:17]/[C:7](=[C:8](/[H:18])\[O-:9])/[C:6]([H:15])([H:16])[S@@+:1]([H:2])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[H:14].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('18\tsigma\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C/[O-] 10=20;20,21=21
σ_H-C > σ^*_H-S [H:10]/[C:11](=C\C[S@@+:21]([H:20])CC)/[O-].O>>[H:10][H:20].CC[S:21]C/C=[C+:11]/[O-].O 10,11=10,20;20,21=21
2948

---

[H:10017]/[C:10007](=[C:10008](/[H:10018])\[O-:10009])/[C:10006]([H:10015])([H:10016])[S@@+:10001]([H:10002])[C:10004]([H:10010])([H:10011])[C:10005]([H:10012])([H:10013])[H:10014].[H:17]/[C:7](=[C:8](/[H:18])\[O-:9])/[C:6]([H:15])([H:16])[S@@+:1]([H:2])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[H:14].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C/[O-].CC[S@H+]C/C=C/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S@H+]C/C=C/[O-].CC[S:21]C/C=C/[O-] 10=20;20,21=21
σ_S-H > σ^*_H-S [H:11][S@@+:10](CC)C/C=C/[O-].[H:20][S@@+:21](CC)C/C=C/[O-].O>>[H+:11].[H:20][S@@+:10](CC)C/C=C/[O-].CC[S:21]C/C=C/[O-].O 10,11=10,20;20,21=21
2950

---

[H:19][C:4](=[C:3]([H:18])[C:1](=[O:2])[C:8]([H:15])([H:16])[H:17])[H:20].[H:9][C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[S:7][H:14]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t5\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_S > π^*_C=C > π^*_C=O CC[SH:10].C[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[SH+:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=O [CH3:11][CH2:10]S.C[C:22](=[O:23])[CH:21]=[CH2:20]>>[CH3+:11].C[C:22](=[CH:21][CH2:20][CH2:10]S)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
2951

---

[H:19][C:4](=[C:3]([H:18])[C:1](=[O:2])[C:8]([H:15])([H:16])[H:17])[H:20].[H:9][C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[S:7][H:14]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t5\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_S > π^*_C=C > π^*_C=O CC[SH:10].C[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[SH+:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > π^*_C=C > π^*_C=O [H:10][CH2:11]CS.C[C:22](=[O:23])[CH:21]=[CH2:20]>>[H:10][CH2:20][CH:21]=[C:22](C)[O-:23].[CH2+:11]CS 10,11=10,20;20,21=21,22;22,23=23
2951

---

[H:19][C:4](=[C:3]([H:18])[C:1](=[O:2])[C:8]([H:15])([H:16])[H:17])[H:20].[H:10009][C:10005]([H:10010])([H:10011])[C:10006]([H:10012])([H:10013])[S:10007][H:10014].[H:9][C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[S:7][H:14]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '10007\tsigma\t10006\t2')
n_S > π^*_C=C > π^*_C=O CCS.CC[SH:10].C[C:22](=[O:23])[CH:21]=[CH2:20]>>CCS.CC[SH+:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
n_S > σ^*_S-C C[CH2:21][SH:20].CC[SH:10].CC(=O)C=C>>C[CH2-:21].CC[SH+:10][SH:20].CC(=O)C=C 10=20;20,21=21
2952

---

[H:18]/[C:7](=[C:8](/[C:9]([H:19])([H:20])[H:21])\[O-:10])/[C:6]([H:16])([H:17])[S@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C(\C)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C(\C)/[O-] 10=20;20,21=21
n_O > σ^*_H-S > σ^*_C-C [H:20][S@+:21](CC)[CH2:22]/[CH:23]=C(\C)/[O-].[OH2:10]>>[H]/[C-:23]=C(\C)/[O-].[H:20][OH2+:10].CC[S+:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
2954

---

[H:18]/[C:7](=[C:8](/[C:9]([H:19])([H:20])[H:21])\[O-:10])/[C:6]([H:16])([H:17])[S@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t11\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C(\C)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C(\C)/[O-] 10=20;20,21=21
σ_C-H > σ^*_H-S [H:11][CH:10](C)[S@@+:21]([H:20])C/C=C(\C)/[O-].O>>[H+:11].[H:20][CH:10](C)[S:21]C/C=C(\C)/[O-].O 10,11=10,20;20,21=21
2954

---

[H:18]/[C:7](=[C:8](/[C:9]([H:19])([H:20])[H:21])\[O-:10])/[C:6]([H:16])([H:17])[S@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C(\C)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C(\C)/[O-] 10=20;20,21=21
σ_C-C > σ^*_H-S [H:20][S@+:21](CC)[CH2:11]/[CH:10]=C(\C)/[O-].O>>[H]/[C:10](=C(\C)/[O-])/[H:20].CC[S:21][CH2+:11].O 10,11=10,20;20,21=21
2954

---

[H:18]/[C:7](=[C:8](/[C:9]([H:19])([H:20])[H:21])\[O-:10])/[C:6]([H:16])([H:17])[S@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C(\C)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C(\C)/[O-] 10=20;20,21=21
σ_H-C > σ^*_H-S [H:10][CH:11](C)[S@@+:21]([H:20])C/C=C(\C)/[O-].O>>[H:20][H:10].C[CH+:11][S:21]C/C=C(\C)/[O-].O 10,11=10,20;20,21=21
2954

---

[H:18]/[C:7](=[C:8](/[C:9]([H:19])([H:20])[H:21])\[O-:10])/[C:6]([H:16])([H:17])[S@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t6\t2; 1\tsigma\t4\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C(\C)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C(\C)/[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_S-C [H:20][CH:21](/C=C(\C)/[O-])[S@@H+:22][CH2:23]C.[OH2:10]>>[H:20][OH2+:10].C[CH2-:23].C/C(=C\[CH:21]=[SH+:22])/[O-] 10=20;20,21=21,22;22,23=23
2960

---

[H:18]/[C:7](=[C:8](/[C:9]([H:19])([H:20])[H:21])\[O-:10])/[C:6]([H:16])([H:17])[S@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C(\C)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C(\C)/[O-] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20][S@H+]C/C=C(\C)/[O-].[OH2:10]>>[CH3-:21].C/C(=C\C[S@@H+][CH2:20][OH2+:10])/[O-] 10=20;20,21=21
2960

---

[H:18]/[C:7](=[C:8](/[C:9]([H:19])([H:20])[H:21])\[O-:10])/[C:6]([H:16])([H:17])[S@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tsigma\t7\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C(\C)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C(\C)/[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=[C:22](/[CH3:23])\[O-])/C[S@@H+]CC.[OH2:10]>>[H:20][OH2+:10].[CH3-:23].CC[S@H+]C[C:21]#[C:22][O-] 10=20;20,21=21,22;22,23=23
2960

---

[H:18]/[C:7](=[C:8](/[C:9]([H:19])([H:20])[H:21])\[O-:10])/[C:6]([H:16])([H:17])[S@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tpi\t8\t2; 9\tsigma\t19\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C(\C)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C(\C)/[O-] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-H [H:23][CH2:22]/[C:21](=[CH:20]\C[S@@H+]CC)/[O-].[OH2:10]>>[H-:23].CC[S@H+]C[CH:20]([C:21](=[CH2:22])[O-])[OH2+:10] 10=20;20,21=21,22;22,23=23
2960

---

[H:15][C:6](=[C:7]([H:17])[C:1](=[O:2])[Cl:8])[H:16].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[S:5][H:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tpi\t7\t2')
n_S > π^*_C=O CC[SH:10].C=C[C:20](=[O:21])Cl>>CC[SH+:10][C:20](C=C)([O-:21])Cl 10=20;20,21=21
n_S > π^*_C=C CC[SH:10].[CH2:20]=[CH:21]C(=O)Cl>>CC[SH+:10][CH2:20][CH-:21]C(=O)Cl 10=20;20,21=21
2963

---

[H:15][C:6](=[C:7]([H:17])[C:1](=[O:2])[Cl:8])[H:16].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[S:5][H:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tpi\t7\t2', '1\tpi\t2\t2')
n_S > π^*_C=O CC[SH:10].C=C[C:20](=[O:21])Cl>>CC[SH+:10][C:20](C=C)([O-:21])Cl 10=20;20,21=21
π_C=C > π^*_C=O CCS.[CH2:10]=[CH:11][C:20](=[O:21])Cl>>CCS.[CH2:10]1[CH+:11][C:20]1([O-:21])Cl 10,11=10,20;20,21=21
2963

---

[H:17][C:8](=[C:7]([H:16])[C@:6]([O-:9])([S@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t11\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C=C)([O-])Cl 10=20;20,21=21
σ_C-H > σ^*_H-S [H:11][CH:10](C)[S@@+:21]([H:20])[C@](C=C)([O-])Cl.O>>[H+:11].[H:20][CH:10](C)[S:21][C@](C=C)([O-])Cl.O 10,11=10,20;20,21=21
2966

---

[H:17][C:8](=[C:7]([H:16])[C@:6]([O-:9])([S@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tpi\t7\t2; 6\tsigma\t10\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C=C)([O-])Cl 10=20;20,21=21
σ_C-Cl > π_C=C > σ^*_H-S [H:20][S@+:21](CC)[C@:12]([CH:11]=[CH2:10])([O-])[Cl:13].O>>[H:20][CH2:10][CH:11]=[C@:12]([O-])[S:21]CC.O.[Cl+:13] 10,11=10,20;12,13=11,12;20,21=21
2966

---

[H:15][C:8](=[C:7]([H:14])[C@:1]([O-:2])([S:6][C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])[Cl:3])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCS[C@:20](C=C)([O-:10])[Cl:21]>>CCS[C@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-Cl CCS[C@:22]([CH:21]=[CH2:20])([O-:10])[Cl:23]>>CCS[C@:22]1=[CH:21][CH2:20][O:10]1.[Cl-:23] 10=20;20,21=21,22;22,23=23
2969

---

[H:15][C:8](=[C:7]([H:14])[C@:1]([O-:2])([S:6][C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])[Cl:3])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t4\t2')
n_O > σ^*_C-Cl CCS[C@:20](C=C)([O-:10])[Cl:21]>>CCS[C@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]CS[C@](C=C)([O-:10])Cl>>[H:20][O:10][C@@](C=C)(SC[CH2-:21])Cl 10=20;20,21=21
2969

---

[H:10015][C:10008](=[C:10007]([H:10014])[C@:10001]([O-:10002])([S:10006][C:10005]([H:10012])([H:10013])[C:10004]([H:10009])([H:10010])[H:10011])[Cl:10003])[H:10016].[H:15][C:8](=[C:7]([H:14])[C@:1]([O-:2])([S:6][C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])[Cl:3])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCS[C@](C=C)([O-])Cl.CCS[C@:20](C=C)([O-:10])[Cl:21]>>CCS[C@:20](=[O:10])C=C.CCS[C@](C=C)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-O > σ^*_C-Cl CCS[C@:10](C=C)([O-:11])Cl.CCS[C@:20](C=C)([O-])[Cl:21]>>CCS[C@:20](C=C)([C@@:10](C=C)(SCC)Cl)[O-].[O:11].[Cl-:21] 10,11=10,20;20,21=21
2971

---

[H:10015][C:10008](=[C:10007]([H:10014])[C@:10001]([O-:10002])([S:10006][C:10005]([H:10012])([H:10013])[C:10004]([H:10009])([H:10010])[H:10011])[Cl:10003])[H:10016].[H:15][C:8](=[C:7]([H:14])[C@:1]([O-:2])([S:6][C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])[Cl:3])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10008\tpi\t10007\t2; 10001\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCS[C@](C=C)([O-])Cl.CCS[C@:20](C=C)([O-:10])[Cl:21]>>CCS[C@:20](=[O:10])C=C.CCS[C@](C=C)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-S > π_C=C > σ^*_C-Cl CC[S:13][C@:12]([CH:11]=[CH2:10])([O-])Cl.CCS[C@:20](C=C)([O-])[Cl:21]>>CC[S+:13].CCS[C@@:20]([CH2:10][CH:11]=[C@:12]([O-])Cl)(C=C)[O-].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
2971

---

[H:10015][C:10008](=[C:10007]([H:10014])[C@:10001]([O-:10002])([S:10006][C:10005]([H:10012])([H:10013])[C:10004]([H:10009])([H:10010])[H:10011])[Cl:10003])[H:10016].[H:15][C:8](=[C:7]([H:14])[C@:1]([O-:2])([S:6][C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])[Cl:3])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCS[C@](C=C)([O-])Cl.CCS[C@:20](C=C)([O-:10])[Cl:21]>>CCS[C@:20](=[O:10])C=C.CCS[C@](C=C)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-Cl > σ^*_C-Cl CCS[C@:10](C=C)([O-])[Cl:11].CCS[C@:20](C=C)([O-])[Cl:21]>>CCS[C@@:10](C=C)([C@:20](C=C)([O-])SCC)[O-].[Cl-:21].[Cl+:11] 10,11=10,20;20,21=21
2971

---

[H:17][C:8](=[C:7]([H:16])[C@:6]([O-:9])([S@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 6\tsigma\t10\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C=C)([O-])Cl 10=20;20,21=21
n_O > σ^*_H-S > σ^*_C-Cl [H:20][S@@+:21](CC)[C@:22](C=C)([O-])[Cl:23].[OH2:10]>>[H:20][OH2+:10].CC[S+:21]=[C@@:22](C=C)[O-].[Cl-:23] 10=20;20,21=21,22;22,23=23
2972

---

[H:17][C:8](=[C:7]([H:16])[C@:6]([O-:9])([S@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t16\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C=C)([O-])Cl 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](=C)[C@]([O-])([S@@H+]CC)Cl.[OH2:10]>>[H-:21].CC[S@H+][C@]([C:20](=C)[OH2+:10])([O-])Cl 10=20;20,21=21
2972

---

[H:17][C:8](=[C:7]([H:16])[C@:6]([O-:9])([S@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('19\tsigma\t3\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C=C)([O-])Cl 10=20;20,21=21
σ_H-O > σ^*_H-S [H:10][OH:11].[H:20][S@@+:21](CC)[C@](C=C)([O-])Cl>>[H:20][H:10].CC[S:21][C@](C=C)([O-])Cl.[OH+:11] 10,11=10,20;20,21=21
2972

---

[H:17][C:8](=[C:7]([H:16])[C@@:6]([O-:9])([S@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t5\t2; 4\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@@](C=C)([O-])Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-S [H:20][CH2:21][CH2:22][S@@H+:23][C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].[CH2:22]=[CH2:21].C=C[C@@]([O-])([SH:23])Cl 10=20;20,21=21,22;22,23=23
2975

---

[H:17][C:8](=[C:7]([H:16])[C@@:6]([O-:9])([S@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tpi\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@@](C=C)([O-])Cl 10=20;20,21=21
π_C=C > σ^*_H-S [H:20][S@+:21](CC)[C@@]([CH:11]=[CH2:10])([O-])Cl.O>>[H:20][CH2:10][CH+:11][C@@]([O-])([S:21]CC)Cl.O 10,11=10,20;20,21=21
2975

---

[H:17][C:8](=[C:7]([H:16])[C@@:6]([O-:9])([S@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@@](C=C)([O-])Cl 10=20;20,21=21
σ_O-C > σ^*_H-S [H:20][S@+:21](CC)[C@@:11](C=C)([O-:10])Cl.O>>[H:20][O-:10].CC[S:21][C@+:11](C=C)Cl.O 10,11=10,20;20,21=21
2975

---

[H:17][C:8](=[C:7]([H:16])[C@@:6]([O-:9])([S@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@@](C=C)([O-])Cl 10=20;20,21=21
n_Cl > σ^*_H-S [H:20][S@+:21](CC)[C@@](C=C)([O-])[Cl:10].O>>[H:20][Cl+:10][C@](C=C)([O-])[S:21]CC.O 10=20;20,21=21
2975

---

[H:15][C:8](=[C:7]([H:14])[C@@:1]([O-:2])([S:6][C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])[Cl:3])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2; 1\tsigma\t6\t2')
n_O > σ^*_C-Cl CCS[C@@:20](C=C)([O-:10])[Cl:21]>>CCS[C@@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-S CC[S:23][C@@:22]([CH:21]=[CH2:20])([O-:10])Cl>>CC[S-:23].[CH2:20]1[CH:21]=[C@@:22]([O:10]1)Cl 10=20;20,21=21,22;22,23=23
2978

---

[H:15][C:8](=[C:7]([H:14])[C@@:1]([O-:2])([S:6][C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])[Cl:3])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t7\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCS[C@@:20](C=C)([O-:10])[Cl:21]>>CCS[C@@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-Cl [H:20][C:21](=C)[C@@:22]([O-:10])(SCC)[Cl:23]>>[H:20][O:10][C@@:22](=[C:21]=C)SCC.[Cl-:23] 10=20;20,21=21,22;22,23=23
2978

---

[H:15][C:8](=[C:7]([H:14])[C@@:1]([O-:2])([S:6][C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])[Cl:3])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t1\t2')
n_O > σ^*_C-Cl CCS[C@@:20](C=C)([O-:10])[Cl:21]>>CCS[C@@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CCS[C@@:21]([CH:20]=C)([O-:10])Cl>>CCS[C@-:21]([O:10][CH:20]=C)Cl 10=20;20,21=21
2978

---

[H:15][C:8](=[C:7]([H:14])[C@@:1]([O-:2])([S:6][C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])[Cl:3])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCS[C@@:20](C=C)([O-:10])[Cl:21]>>CCS[C@@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
σ_S-C > σ^*_C-Cl C[CH2:11][S:10][C@@:20](C=C)([O-])[Cl:21]>>C[CH2+:11].C=C[C@@:20](=[S:10])[O-].[Cl-:21] 10,11=10,20;20,21=21
2978

---

[H:17][C:8](=[C:7]([H:16])[C@@:6]([O-:9])([S@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t4\t2; 1\tsigma\t2\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@@](C=C)([O-])Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_S-H [H:20][CH:21](C)[S@+:22]([H:23])[C@@](C=C)([O-])Cl.[OH2:10]>>[H-:23].[H:20][OH2+:10].C[CH:21]=[S+:22][C@@](C=C)([O-])Cl 10=20;20,21=21,22;22,23=23
2981

---

[H:17][C:8](=[C:7]([H:16])[C@@:6]([O-:9])([S@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@@](C=C)([O-])Cl 10=20;20,21=21
n_O > σ^*_S-C C[CH2:21][S@H+:20][C@@](C=C)([O-])Cl.[OH2:10]>>C[CH2-:21].C=C[C@@]([O-])([S@H+:20][OH2+:10])Cl 10=20;20,21=21
2981

---

[H:17][C:8](=[C:7]([H:16])[C@@:6]([O-:9])([S@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t7\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@@](C=C)([O-])Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21](=C)[C@@]([O-])([S@@H+]CC)Cl.[OH2:10]>>[H:20][OH2+:10].CC[S@H+][C@@]([C-:21]=C)([O-])Cl 10=20;20,21=21
2981

---

[H:17][C:8](=[C:7]([H:16])[C@@:6]([O-:9])([S@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@@](C=C)([O-])Cl 10=20;20,21=21
σ_O-C > σ^*_H-S [H:20][S@@+:21](CC)[C@@:11](C=C)([O-:10])Cl.O>>[H:20][O-:10].CC[S:21][C@+:11](C=C)Cl.O 10,11=10,20;20,21=21
2981

---

[H:17][C:8](=[C:7]([H:16])[C@@:6]([O-:9])([S@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15])[Cl:10])[H:18].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@@](C=C)([O-])Cl 10=20;20,21=21
σ_H-C > σ^*_H-S [H:10][CH:11](C)[S@+:21]([H:20])[C@@](C=C)([O-])Cl.O>>[H:20][H:10].C[CH+:11][S:21][C@@](C=C)([O-])Cl.O 10,11=10,20;20,21=21
2981

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:6][C:1](=[O:2])[C:5]([H:18])([H:19])[H:20])[H:23].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[S:7][H:17]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_S > π^*_C=O CC[SH:10].C[C:20](=[O:21])OC(=O)C=C>>CC[SH+:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
n_S > σ^*_C-C [CH3:21][CH2:20][SH:10].CC(=O)OC(=O)C=C>>[CH3-:21].CC(=O)OC(=O)C=C.[CH2:20]=[SH+:10] 10=20;20,21=21
2984

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:6][C:1](=[O:2])[C:5]([H:18])([H:19])[H:20])[H:23].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[S:7][H:17]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_S > π^*_C=O CC[SH:10].C[C:20](=[O:21])OC(=O)C=C>>CC[SH+:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
n_S > σ^*_C-O CC[SH:10].C[C:20](=O)[O:21]C(=O)C=C>>CC[SH+:10][C:20](=O)C.C=CC(=O)[O-:21] 10=20;20,21=21
2984

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:6][C:1](=[O:2])[C:5]([H:18])([H:19])[H:20])[H:23].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[S:7][H:17]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '21\tsigma\t10\t2; 8\tsigma\t6\t2')
n_S > π^*_C=O CC[SH:10].C[C:20](=[O:21])OC(=O)C=C>>CC[SH+:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
n_S > σ^*_H-C > σ^*_C-O [H:20][C:21](=C)[C:22](=O)[O:23]C(=O)C.CC[SH:10]>>[H:20][SH+:10]CC.CC(=O)[O-:23].C=[C:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
2984

---

[H:22][C:11](=[C:10]([H:21])[C:1](=[O:2])[O:9][C:6](=[O:8])[C:5]([H:18])([H:19])[H:20])[H:23].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[S:7][H:17]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t17\t2', '1\tpi\t2\t2')
n_S > π^*_C=O CC[SH:10].CC(=O)O[C:20](=[O:21])C=C>>CC[SH+:10][C:20](C=C)([O-:21])OC(=O)C 10=20;20,21=21
σ_S-H > π^*_C=O [H:11][S:10]CC.CC(=O)O[C:20](=[O:21])C=C>>[H+:11].CC[S:10][C:20](C=C)([O-:21])OC(=O)C 10,11=10,20;20,21=21
2987

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:6][C:1](=[O:2])[C:5]([H:18])([H:19])[H:20])[H:23].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[S:7][H:17]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '21\tsigma\t10\t2; 8\tsigma\t6\t2')
n_S > π^*_C=O CC[SH:10].C[C:20](=[O:21])OC(=O)C=C>>CC[SH+:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
n_S > σ^*_H-C > σ^*_C-O [H:20][C:21](=C)[C:22](=O)[O:23]C(=O)C.CC[SH:10]>>[H:20][SH+:10]CC.CC(=O)[O-:23].C=[C:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
2989

---

[H:22][C:11](=[C:10]([H:21])[C:1](=[O:2])[O:9][C:6](=[O:8])[C:5]([H:18])([H:19])[H:20])[H:23].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[S:7][H:17]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t12\t2', '1\tpi\t2\t2')
n_S > π^*_C=O CC[SH:10].CC(=O)O[C:20](=[O:21])C=C>>CC[SH+:10][C:20](C=C)([O-:21])OC(=O)C 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10]CS.CC(=O)O[C:20](=[O:21])C=C>>[H+:11].CC(=O)O[C:20]([CH2:10]CS)(C=C)[O-:21] 10,11=10,20;20,21=21
2992

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[S@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t5\t2; 4\tsigma\t14\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])[S@@H+][C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H-:23].[H:20][OH2+:10].C[C@@]([O-])(OC(=O)C=C)[S@H+][CH:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
2994

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[S@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t12\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_C-C CC[S@@H+][C@](C)([O-])O[C:20](=O)[CH:21]=C.[OH2:10]>>CC[S@@H+][C@](C)([O-])O[C:20](=O)[OH2+:10].C=[CH-:21] 10=20;20,21=21
2994

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[S@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('12\tpi\t13\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
π_C=C > σ^*_H-S [H:20][S@+:21](CC)[C@](C)([O-])OC(=O)[CH:10]=[CH2:11].O>>[H:20][CH:10]([CH2+:11])C(=O)O[C@@](C)([O-])[S:21]CC.O 10,11=10,20;20,21=21
2994

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[S@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('13\tpi\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
π_C=C > σ^*_H-S [H:20][S@+:21](CC)[C@](C)([O-])OC(=O)[CH:11]=[CH2:10].O>>[H:20][CH2:10][CH+:11]C(=O)O[C@@](C)([O-])[S:21]CC.O 10,11=10,20;20,21=21
2994

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[S@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('14\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
σ_H-C > σ^*_H-S [H:10][CH:11](C)[S@@+:21]([H:20])[C@](C)([O-])OC(=O)C=C.O>>[H:20][H:10].C[CH+:11][S:21][C@](C)([O-])OC(=O)C=C.O 10,11=10,20;20,21=21
2994

---

[H:10023][C:10013](=[C:10012]([H:10022])[C:10010](=[O:10011])[O:10009][C@@:10006]([C:10007]([H:10019])([H:10020])[H:10021])([O-:10008])[S@+:10001]([H:10002])[C:10004]([H:10014])([H:10015])[C:10005]([H:10016])([H:10017])[H:10018])[H:10024].[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[S@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10006\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@](C)([O-])OC(=O)C=C.CC[S@@H+][C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[S@@H+][C@](C)([O-])OC(=O)C=C.CC[S:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
σ_S-C > σ^*_H-S [H:20][S@+:21](CC)[C@](C)([O-])OC(=O)C=C.CC[S@@H+:10][C@:11](C)([O-])OC(=O)C=C.O>>[H][S@@+:10]([H:20])CC.CC[S:21][C@](C)([O-])OC(=O)C=C.C[C@@+:11]([O-])OC(=O)C=C.O 10,11=10,20;20,21=21
2996

---

[H:21][C:11](=[C:10]([H:20])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[S:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t3\t2')
n_O > σ^*_C-O CCS[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CCS[C@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CCS[C@](C)([O-:10])[O:21][C:20](=O)C=C>>CCS[C@@](C)([O-:21])[O:10][C:20](=O)C=C 10=20;20,21=21
2997

---

[H:21][C:11](=[C:10]([H:20])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[S:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t4\t2')
n_O > σ^*_C-O CCS[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CCS[C@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]CS[C@](C)([O-:10])OC(=O)C=C>>[H:20][O:10][C@](C)(OC(=O)C=C)SC[CH2-:21] 10=20;20,21=21
2997

---

[H:10][C:3](=[C:4]([H:12])[C:6](=[O:7])[O-:2])[H:11].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]=CC(=O)[O-:10].[OH3+]>>[H-:21].C1=[CH:20][O:10]C1=O.[OH3+] 10=20;20,21=21
3000

---

[H:10][C:3](=[C:4]([H:12])[C:6](=[O:7])[O-:2])[H:11].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tpi\t6\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.[OH2:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][OH2+:21].C=C[C:11](=[O:10])[O-]>>[H:20][O:10][C+:11](C=C)[O-].[OH2:21] 10,11=10,20;20,21=21
3000

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[S@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_H-S > σ^*_C-C [H:20][S@@+:21]([CH2:22][CH3:23])[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].[CH3-:23].C[C@@]([O-])(OC(=O)C=C)[S+:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
3003

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[S@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t14\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)[S@H+][C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H-:21].C[CH:20]([OH2+:10])[S@H+][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
3003

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[S@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_H-S > σ^*_C-C [H:20][S@@+:21](CC)[C@:22]([CH3:23])([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].[CH3-:23].CC[S+:21]=[C@:22]([O-])OC(=O)C=C 10=20;20,21=21,22;22,23=23
3003

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[S@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tpi\t13\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > π^*_C=C CC[S@H+][C@](C)([O-])OC(=O)[CH:20]=[CH2:21].[OH2:10]>>CC[S@H+][C@](C)([O-])OC(=O)[CH:20]([CH2-:21])[OH2+:10] 10=20;20,21=21
3003

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[S@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
σ_C-O > σ^*_H-S [H:20][S@@+:21](CC)[C@:10](C)([O-:11])OC(=O)C=C.O>>[H:20][C@@:10](C)(OC(=O)C=C)[S:21]CC.O.[O:11] 10,11=10,20;20,21=21
3003

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[S@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tpi\t10\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
π_O=C > σ^*_H-S [H:20][S@@+:21](CC)[C@](C)([O-])O[C:11](=[O:10])C=C.O>>[H:20][O:10][C+:11](C=C)O[C@@](C)([O-])[S:21]CC.O 10,11=10,20;20,21=21
3003

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[S@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t10\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_C-C CC[S@@H+][C@@](C)([O-])O[C:21](=O)[CH:20]=C.[OH2:10]>>CC[S@@H+][C@@](C)([O-])O[C-:21]=O.C=[CH:20][OH2+:10] 10=20;20,21=21
3006

---

[H:10021][C:10011](=[C:10010]([H:10020])[C:10008](=[O:10009])[O:10003][C@:10001]([C:10007]([H:10017])([H:10018])[H:10019])([O-:10002])[S:10006][C:10005]([H:10015])([H:10016])[C:10004]([H:10012])([H:10013])[H:10014])[H:10022].[H:21][C:11](=[C:10]([H:20])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[S:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCS[C@@](C)([O-])OC(=O)C=C.CCS[C@@:20](C)([O-:10])[O:21]C(=O)C=C>>CCS[C@@:20](=[O:10])C.CCS[C@@](C)([O-])OC(=O)C=C.C=CC(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O CCS[C@@:11](C)([O-])[O:10]C(=O)C=C.CCS[C@@:20](C)([O-])[O:21]C(=O)C=C>>CCS[C@+:11](C)[O-].CCS[C@:20](C)([O-])[O:10]C(=O)C=C.C=CC(=O)[O-:21] 10,11=10,20;20,21=21
3011

---

[H:23][C:13](=[C:12]([H:22])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:19])([H:20])[H:21])([O-:8])[S@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:24].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tpi\t10\t2; 12\tsigma\t22\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][C:22](=C)[C:21](=[O:20])O[C@](C)([O-])[S@@H+]CC.[OH2:10]>>[H-:23].CC[S@H+][C@@](C)([O-])O[C:21](=[C:22]=C)[O:20][OH2+:10] 10=20;20,21=21,22;22,23=23
3012

---

[H:20][C:8](=[C:7]([H:19])[C@@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[S@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t16\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C[S@@H+][C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H-:21].CC(=O)O[C@@](C=C)([O-])[S@H+]C[CH2:20][OH2+:10] 10=20;20,21=21
3015

---

[H:20][C:8](=[C:7]([H:19])[C@@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[S@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t6\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_O-C CC[S@@H+][C@:21](C=C)([O-:20])OC(=O)C.[OH2:10]>>CC[S@@H+][C@@-:21](C=C)OC(=O)C.[OH2+:10][O-:20] 10=20;20,21=21
3015

---

[H:20][C:8](=[C:7]([H:19])[C@@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[S@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('13\tsigma\t11\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
σ_C-C > σ^*_H-S [H:20][S@+:21](CC)[C@](C=C)([O-])O[C:11](=O)[CH3:10].O>>[H:20][CH3:10].CC[S:21][C@](C=C)([O-])O[C+:11]=O.O 10,11=10,20;20,21=21
3015

---

[H:18][C:8](=[C:7]([H:17])[C@@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[S:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t5\t2; 4\tsigma\t12\t2')
n_O > σ^*_C-O CCS[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CCS[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])S[C@](C=C)([O-:10])OC(=O)C>>[H-:23].[H:20][O:10][C@](C=C)(OC(=O)C)S[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
3018

---

[H:18][C:8](=[C:7]([H:17])[C@@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[S:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > σ^*_C-O CCS[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CCS[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_S-C C[CH2:21][S:20][C@](C=C)([O-:10])OC(=O)C>>C[CH2-:21].CC(=O)O[C@]1([O:10][S:20]1)C=C 10=20;20,21=21
3018

---

[H:18][C:8](=[C:7]([H:17])[C@@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[S:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_C-O CCS[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CCS[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-S CC[S:21][C@:20](C=C)([O-:10])OC(=O)C>>CC[S-:21].CC(=O)O[C@@:20](=[O:10])C=C 10=20;20,21=21
3018

---

[H:18][C:8](=[C:7]([H:17])[C@@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[S:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t4\t2')
n_O > σ^*_C-O CCS[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CCS[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]CS[C@](C=C)([O-:10])OC(=O)C>>[H:20][O:10][C@](C=C)(OC(=O)C)SC[CH2-:21] 10=20;20,21=21
3018

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tsigma\t3\t2; 4\tpi\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[O-:10].[OH3+]>>[H:20][O:10][C:22](=[CH2:21])[O-:23].[OH3+] 10=20;20,21=21,22;22,23=23
3021

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH2:10]C(=O)[O-].[H:20][OH2+:21]>>[H+:11].[H:20][CH2:10]C(=O)[O-].[OH2:21] 10,11=10,20;20,21=21
3021

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t6\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][OH2+:21].C[C:10](=[O:11])[O-]>>[H:20][C:10](C)([O-])[O+:11].[OH2:21] 10,11=10,20;20,21=21
3021

---

[H:20][C:8](=[C:7]([H:19])[C@@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[S@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C CC[S@H+][C@:20]([CH:21]=C)([O-])OC(=O)C.[OH2:10]>>CC[S@H+][C@@:20]([OH2+:10])([O-])OC(=O)C.C=[CH-:21] 10=20;20,21=21
3024

---

[H:20][C:8](=[C:7]([H:19])[C@@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[S@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tpi\t7\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > π^*_C=C CC[S@H+][C@]([CH:21]=[CH2:20])([O-])OC(=O)C.[OH2:10]>>CC[S@H+][C@]([CH-:21][CH2:20][OH2+:10])([O-])OC(=O)C 10=20;20,21=21
3024

---

[H:20][C:8](=[C:7]([H:19])[C@@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[S@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
σ_C-C > σ^*_H-S [H:20][S@@+:21]([CH2:11][CH3:10])[C@](C=C)([O-])OC(=O)C.O>>[H:20][CH3:10].CC(=O)O[C@@](C=C)([O-])[S:21][CH2+:11].O 10,11=10,20;20,21=21
3024

---

[H:20][C:8](=[C:7]([H:19])[C@@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[S@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tpi\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
π_C=C > σ^*_H-S [H:20][S@@+:21](CC)[C@]([CH:10]=[CH2:11])([O-])OC(=O)C.O>>[H:20][CH:10]([CH2+:11])[C@@]([O-])(OC(=O)C)[S:21]CC.O 10,11=10,20;20,21=21
3024

---

[H:20][C:8](=[C:7]([H:19])[C@@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[S@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t11\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
σ_O-C > σ^*_H-S [H:20][S@@+:21](CC)[C@](C=C)([O-])[O:10][C:11](=O)C.O>>[H:20][O:10][C@@](C=C)([O-])[S:21]CC.C[C+:11]=O.O 10,11=10,20;20,21=21
3024

---

[H:20][C:8](=[C:7]([H:19])[C@@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[S@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('22\tsigma\t13\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
σ_H-C > σ^*_H-S [H:10][CH2:11]C(=O)O[C@@](C=C)([O-])[S@@+:21]([H:20])CC.O>>[H:10][H:20].CC[S:21][C@](C=C)([O-])OC(=O)[CH2+:11].O 10,11=10,20;20,21=21
3024

---

[H:20][C:8](=[C:7]([H:19])[C@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[S@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_S-C C[CH2:21][S@@H+:20][C@@](C=C)([O-])OC(=O)C.[OH2:10]>>C[CH2-:21].CC(=O)O[C@](C=C)([O-])[S@@H+:20][OH2+:10] 10=20;20,21=21
3027

---

[H:20][C:8](=[C:7]([H:19])[C@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[S@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-S C[CH2:20][S@@H+:21][C@@](C=C)([O-])OC(=O)C.[OH2:10]>>C[CH2:20][OH2+:10].CC(=O)O[C@](C=C)([O-])[SH:21] 10=20;20,21=21
3027

---

[H:20][C:8](=[C:7]([H:19])[C@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[S@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '20\tsigma\t8\t2; 7\tsigma\t19\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]=[C:22]([H:23])[C@]([O-])(OC(=O)C)[S@H+]CC.[OH2:10]>>[H-:23].[H:20][OH2+:10].CC[S@@H+][C@@]([C:22]#[CH:21])([O-])OC(=O)C 10=20;20,21=21,22;22,23=23
3027

---

[H:20][C:8](=[C:7]([H:19])[C@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[S@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-O CC[S@@H+][C@@](C=C)([O-])[O:21][C:20](=O)C.[OH2:10]>>CC[S@@H+][C@@](C=C)([O-])[O-:21].C[C:20](=O)[OH2+:10] 10=20;20,21=21
3027

---

[H:20][C:8](=[C:7]([H:19])[C@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[S@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tpi\t7\t2; 6\tsigma\t9\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)[C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
σ_C-O > π_C=C > σ^*_H-S [H:20][S@+:21](CC)[C@@:12]([CH:11]=[CH2:10])([O-:13])OC(=O)C.O>>[H:20][CH2:10][CH:11]=[C@:12](OC(=O)C)[S:21]CC.O.[O:13] 10,11=10,20;12,13=11,12;20,21=21
3027

---

[H:18][C:8](=[C:7]([H:17])[C@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[S:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t8\t2; 7\tsigma\t1\t2')
n_O > σ^*_C-O CCS[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CCS[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[CH:22][C@:23]([O-:10])(OC(=O)C)SCC>>[H:20][O:10][C@-:23](OC(=O)C)SCC.[CH:21]#[CH:22] 10=20;20,21=21,22;22,23=23
3030

---

[H:18][C:8](=[C:7]([H:17])[C@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[S:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('15\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCS[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CCS[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C)S[C@@:20](C=C)([O-])[O:21]C(=O)C>>[H:10][C@@:20](C=C)([O-])S[CH+:11]C.CC(=O)[O-:21] 10,11=10,20;20,21=21
3030

---

[H:18][C:8](=[C:7]([H:17])[C@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[S:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('18\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCS[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CCS[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11]=C[C@:20]([O-])([O:21]C(=O)C)SCC>>[H:10][C@@:20](C=[CH+:11])([O-])SCC.CC(=O)[O-:21] 10,11=10,20;20,21=21
3030

---

[H:10018][C:10008](=[C:10007]([H:10017])[C@:10001]([O-:10002])([O:10003][C:10009](=[O:10010])[C:10011]([H:10020])([H:10021])[H:10022])[S:10006][C:10005]([H:10015])([H:10016])[C:10004]([H:10012])([H:10013])[H:10014])[H:10019].[H:18][C:8](=[C:7]([H:17])[C@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[S:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCS[C@@](C=C)([O-])OC(=O)C.CCS[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CCS[C@@:20](=[O:10])C=C.CCS[C@@](C=C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O CCS[C@@:11](C=C)([O-])[O:10]C(=O)C.CCS[C@@:20](C=C)([O-])[O:21]C(=O)C>>CCS[C@+:11](C=C)[O-].CCS[C@:20](C=C)([O-])[O:10]C(=O)C.CC(=O)[O-:21] 10,11=10,20;20,21=21
3032

---

[H:20][C:8](=[C:7]([H:19])[C@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[S@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t19\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](=C)[C@]([O-])(OC(=O)C)[S@@H+]CC.[OH2:10]>>[H-:21].CC[S@H+][C@@]([C:20](=C)[OH2+:10])([O-])OC(=O)C 10=20;20,21=21
3033

---

[H:20][C:8](=[C:7]([H:19])[C@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[S@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '20\tsigma\t8\t2; 7\tsigma\t19\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]=[C:22]([H:23])[C@]([O-])(OC(=O)C)[S@@H+]CC.[OH2:10]>>[H-:23].[H:20][OH2+:10].CC[S@H+][C@@]([C:22]#[CH:21])([O-])OC(=O)C 10=20;20,21=21,22;22,23=23
3033

---

[H:20][C:8](=[C:7]([H:19])[C@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[S@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-O CC[S@H+][C@@](C=C)([O-])[O:21][C:20](=O)C.[OH2:10]>>CC[S@H+][C@@](C=C)([O-])[O-:21].C[C:20](=O)[OH2+:10] 10=20;20,21=21
3033

---

[H:20][C:8](=[C:7]([H:19])[C@:6]([O-:9])([O:10][C:11](=[O:12])[C:13]([H:22])([H:23])[H:24])[S@@+:1]([H:2])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18])[H:21].[H:25][O:3][H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('12\tpi\t11\t2; 13\tsigma\t22\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)[C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[S:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-S [H:13][CH2:12][C:11](=[O:10])O[C@](C=C)([O-])[S@@+:21]([H:20])CC.O>>[H+:13].[H:20][O:10][C:11](=[CH2:12])O[C@](C=C)([O-])[S:21]CC.O 10,11=10,20;12,13=11,12;20,21=21
3033

---

[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[O:9][C:8]([H:16])([H:17])[H:18])[H:21].[H:10][C:5]([H:11])([H:12])[C:6]([H:13])([H:14])[S:7][H:15]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '19\tsigma\t3\t2')
n_S > π^*_C=C > π^*_C=O CC[SH:10].CO[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[SH+:10][CH2:20][CH:21]=[C:22]([O-:23])OC 10=20;20,21=21,22;22,23=23
n_S > σ^*_H-C [H:20][C:21](=C)C(=O)OC.CC[SH:10]>>[H:20][SH+:10]CC.COC(=O)[C-:21]=C 10=20;20,21=21
3036

---

[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[O:9][C:8]([H:16])([H:17])[H:18])[H:21].[H:10][C:5]([H:11])([H:12])[C:6]([H:13])([H:14])[S:7][H:15]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t15\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_S > π^*_C=C > π^*_C=O CC[SH:10].CO[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[SH+:10][CH2:20][CH:21]=[C:22]([O-:23])OC 10=20;20,21=21,22;22,23=23
σ_S-H > π^*_C=C > π^*_C=O [H:11][S:10]CC.CO[C:22](=[O:23])[CH:21]=[CH2:20]>>[H+:11].CC[S:10][CH2:20][CH:21]=[C:22]([O-:23])OC 10,11=10,20;20,21=21,22;22,23=23
3036

---

[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[O:9][C:8]([H:16])([H:17])[H:18])[H:21].[H:10][C:5]([H:11])([H:12])[C:6]([H:13])([H:14])[S:7][H:15]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t16\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_S > π^*_C=C > π^*_C=O CC[SH:10].CO[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[SH+:10][CH2:20][CH:21]=[C:22]([O-:23])OC 10=20;20,21=21,22;22,23=23
σ_C-H > π^*_C=C > π^*_C=O [H:11][CH2:10]O[C:22](=[O:23])[CH:21]=[CH2:20].CCS>>[H+:11].CCS.[CH2:20]1[CH2:10]O[C:22](=[CH:21]1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
3036

---

[H:10020][C:10004](=[C:10003]([H:10019])[C:10001](=[O:10002])[O:10009][C:10008]([H:10016])([H:10017])[H:10018])[H:10021].[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[O:9][C:8]([H:16])([H:17])[H:18])[H:21].[H:10][C:5]([H:11])([H:12])[C:6]([H:13])([H:14])[S:7][H:15]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tpi\t10004\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_S > π^*_C=C > π^*_C=O CC[SH:10].COC(=O)C=C.CO[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[SH+:10][CH2:20][CH:21]=[C:22]([O-:23])OC.COC(=O)C=C 10=20;20,21=21,22;22,23=23
π_C=C > π_O=C > π^*_C=C > π^*_C=O CCS.CO[C:11](=[O:10])[CH:12]=[CH2:13].CO[C:22](=[O:23])[CH:21]=[CH2:20]>>CCS.CO[C:11](=[CH:12][CH2+:13])[O:10][CH2:20][CH:21]=[C:22]([O-:23])OC 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
3038

---

[H:19]/[C:7](=[C:8](/[O-:9])\[O:10][C:11]([H:20])([H:21])[H:22])/[C:6]([H:17])([H:18])[S@+:1]([H:2])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tsigma\t10\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C(\[O-])/OC.[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C(\[O-])/OC 10=20;20,21=21
n_O > σ^*_C-O CC[S@@H+]C/C=[C:20](\[O-])/[O:21]C.[OH2:10]>>CC[S@@H+]C/C=[C:20](/[OH2+:10])\[O-].C[O-:21] 10=20;20,21=21
3039

---

[H:19]/[C:7](=[C:8](/[O-:9])\[O:10][C:11]([H:20])([H:21])[H:22])/[C:6]([H:17])([H:18])[S@+:1]([H:2])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t9\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C(\[O-])/OC.[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C(\[O-])/OC 10=20;20,21=21
σ_C-O > σ^*_H-S [H:20][S@+:21](CC)C/C=[C:10](\[O-:11])/OC.O>>[H:20]/[C:10](=C/C[S:21]CC)/OC.O.[O:11] 10,11=10,20;20,21=21
3039

---

[H:21]/[C:4](=[C:3](/[O-:2])\[O:10][C:11]([H:22])([H:23])[H:24])/[C:9]([H:19])([H:20])[S:8][C:7]([H:17])([H:18])[C:6]([H:14])([H:15])[H:16].[H:1][O+:5]([H:12])[H:13]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCSC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CSCC)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_O-C CCSC/[CH:10]=[C:11](\[O-:12])/[O:20][CH3:21].[OH3+]>>[CH3-:21].CCSC[CH:10]1[C:11](=[O:12])[O:20]1.[OH3+] 10,11=10,20;12=11;20,21=21
3042

---

[H:21]/[C:4](=[C:3](/[O-:2])\[O:10][C:11]([H:22])([H:23])[H:24])/[C:9]([H:19])([H:20])[S:8][C:7]([H:17])([H:18])[C:6]([H:14])([H:15])[H:16].[H:1][O+:5]([H:12])[H:13]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tsigma\t6\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCSC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CSCC)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:11][CH2:10]SC/C=C(\[O-])/OC>>[H:20][CH2:10]SC/C=C(\[O-])/OC.[CH3+:11].[OH2:21] 10,11=10,20;20,21=21
3042

---

[H:19]/[C:7](=[C:8](/[O-:9])\[O:10][C:11]([H:20])([H:21])[H:22])/[C:6]([H:17])([H:18])[S@@+:1]([H:2])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '17\tsigma\t6\t2; 1\tsigma\t4\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C(\[O-])/OC.[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C(\[O-])/OC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_S-C [H:20][CH:21](/C=C(\[O-])/OC)[S@@H+:22][CH2:23]C.[OH2:10]>>[H:20][OH2+:10].C[CH2-:23].CO/C(=C/[CH:21]=[SH+:22])/[O-] 10=20;20,21=21,22;22,23=23
3045

---

[H:19]/[C:7](=[C:8](/[O-:9])\[O:10][C:11]([H:20])([H:21])[H:22])/[C:6]([H:17])([H:18])[S@@+:1]([H:2])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tpi\t8\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C(\[O-])/OC.[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C(\[O-])/OC 10=20;20,21=21
n_O > π^*_C=C > σ^*_O-C CC[S@H+]C/[CH:20]=[C:21](\[O-])/[O:22][CH3:23].[OH2:10]>>[CH3-:23].CC[S@H+]C[CH:20]([C:21](=[O:22])[O-])[OH2+:10] 10=20;20,21=21,22;22,23=23
3045

---

[H:24][C:4](=[C:3]([H:23])[C:1](=[O:2])[N:8]([C:6]([H:16])([H:17])[C:5]([H:13])([H:14])[H:15])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[H:25].[H:26][C:11]([H:27])([H:28])[C:12]([H:29])([H:30])[S:7][H:31]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_S > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].CC[SH:10]>>CCN(CC)[C:22](=[CH:21][CH2:20][SH+:10]CC)[O-:23] 10=20;20,21=21,22;22,23=23
n_S > σ^*_N-C CC[N:20](CC)[C:21](=O)C=C.CC[SH:10]>>CC[N:20](CC)[SH+:10]CC.C=C[C-:21]=O 10=20;20,21=21
3048

---

[H:24][C:4](=[C:3]([H:23])[C:1](=[O:2])[N:8]([C:6]([H:16])([H:17])[C:5]([H:13])([H:14])[H:15])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[H:25].[H:26][C:11]([H:27])([H:28])[C:12]([H:29])([H:30])[S:7][H:31]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '12\tsigma\t29\t2')
n_S > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].CC[SH:10]>>CCN(CC)[C:22](=[CH:21][CH2:20][SH+:10]CC)[O-:23] 10=20;20,21=21,22;22,23=23
n_S > σ^*_C-H [H:21][CH:20](C)[SH:10].CCN(CC)C(=O)C=C>>[H-:21].CCN(CC)C(=O)C=C.C[CH:20]=[SH+:10] 10=20;20,21=21
3048

---

[H:24][C:4](=[C:3]([H:23])[C:1](=[O:2])[N:8]([C:6]([H:16])([H:17])[C:5]([H:13])([H:14])[H:15])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[H:25].[H:26][C:11]([H:27])([H:28])[C:12]([H:29])([H:30])[S:7][H:31]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '29\tsigma\t12\t2')
n_S > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].CC[SH:10]>>CCN(CC)[C:22](=[CH:21][CH2:20][SH+:10]CC)[O-:23] 10=20;20,21=21,22;22,23=23
n_S > σ^*_H-C [H:20][CH:21](C)[SH:10].CCN(CC)C(=O)C=C>>[H:20][SH+:10][CH-:21]C.CCN(CC)C(=O)C=C 10=20;20,21=21
3048

---

[H:24][C:4](=[C:3]([H:23])[C:1](=[O:2])[N:8]([C:6]([H:16])([H:17])[C:5]([H:13])([H:14])[H:15])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[H:25].[H:26][C:11]([H:27])([H:28])[C:12]([H:29])([H:30])[S:7][H:31]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t12\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_S > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].CC[SH:10]>>CCN(CC)[C:22](=[CH:21][CH2:20][SH+:10]CC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].[CH3:10][CH2:11]S>>[CH3:10][CH2:20][CH:21]=[C:22](N(CC)CC)[O-:23].[CH2+:11]S 10,11=10,20;20,21=21,22;22,23=23
3048

---

[H:22]/[C:7](=[C:8](\[N:9]([C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[C:13]([H:30])([H:31])[H:32])/[O-:14])/[C:6]([H:20])([H:21])[S@+:1]([H:2])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19].[H:33][O:3][H:34]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C(/N(CC)CC)\[O-].[OH2:10]>>[H:20][OH2+:10].CCN(CC)/C(=C/C[S:21]CC)/[O-] 10=20;20,21=21
n_O > σ^*_C-C CCN(CC)/C(=C/C[S@H+][CH2:20][CH3:21])/[O-].[OH2:10]>>[CH3-:21].CCN(CC)/C(=C/C[S@H+][CH2:20][OH2+:10])/[O-] 10=20;20,21=21
3051

---

[H:22]/[C:7](=[C:8](\[N:9]([C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[C:13]([H:30])([H:31])[H:32])/[O-:14])/[C:6]([H:20])([H:21])[S@+:1]([H:2])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19].[H:33][O:3][H:34]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '22\tsigma\t7\t2; 6\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C(/N(CC)CC)\[O-].[OH2:10]>>[H:20][OH2+:10].CCN(CC)/C(=C/C[S:21]CC)/[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-S [H:20]/[C:21](=C(\N(CC)CC)/[O-])/[CH2:22][S@H+:23]CC.[OH2:10]>>[H:20][OH2+:10].CCN(CC)C(=[C:21]=[CH2:22])[O-].CC[SH:23] 10=20;20,21=21,22;22,23=23
3051

---

[H:22]/[C:7](=[C:8](\[N:9]([C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[C:13]([H:30])([H:31])[H:32])/[O-:14])/[C:6]([H:20])([H:21])[S@+:1]([H:2])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19].[H:33][O:3][H:34]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C(/N(CC)CC)\[O-].[OH2:10]>>[H:20][OH2+:10].CCN(CC)/C(=C/C[S:21]CC)/[O-] 10=20;20,21=21
n_O > σ^*_H-S > σ^*_C-C [H:20][S@+:21](CC)[CH2:22]/[CH:23]=C(/N(CC)CC)\[O-].[OH2:10]>>[H]/[C-:23]=C(/N(CC)CC)\[O-].[H:20][OH2+:10].CC[S+:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
3051

---

[H:22]/[C:7](=[C:8](\[N:9]([C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[C:13]([H:30])([H:31])[H:32])/[O-:14])/[C:6]([H:20])([H:21])[S@+:1]([H:2])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19].[H:33][O:3][H:34]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C(/N(CC)CC)\[O-].[OH2:10]>>[H:20][OH2+:10].CCN(CC)/C(=C/C[S:21]CC)/[O-] 10=20;20,21=21
σ_N-C > σ^*_H-S [H:20][S@+:21](CC)C/C=[C:11](/[N:10](CC)CC)\[O-].O>>[H:20][N:10](CC)CC.CC[S:21]C/C=[C+:11]/[O-].O 10,11=10,20;20,21=21
3051

---

[H:10022]/[C:10007](=[C:10008](\[N:10009]([C:10010]([H:10023])([H:10024])[C:10011]([H:10025])([H:10026])[H:10027])[C:10012]([H:10028])([H:10029])[C:10013]([H:10030])([H:10031])[H:10032])/[O-:10014])/[C:10006]([H:10020])([H:10021])[S@+:10001]([H:10002])[C:10004]([H:10015])([H:10016])[C:10005]([H:10017])([H:10018])[H:10019].[H:22]/[C:7](=[C:8](\[N:9]([C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[C:13]([H:30])([H:31])[H:32])/[O-:14])/[C:6]([H:20])([H:21])[S@+:1]([H:2])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19].[H:33][O:3][H:34]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C(/N(CC)CC)\[O-].CCN(CC)/C(=C/C[S@H+]CC)/[O-].[OH2:10]>>[H:20][OH2+:10].CCN(CC)/C(=C/C[S@H+]CC)/[O-].CCN(CC)/C(=C/C[S:21]CC)/[O-] 10=20;20,21=21
σ_S-H > σ^*_H-S [H:11][S@+:10](CC)C/C=C(/N(CC)CC)\[O-].[H:20][S@+:21](CC)C/C=C(/N(CC)CC)\[O-].O>>[H+:11].[H:20][S@+:10](CC)C/C=C(/N(CC)CC)\[O-].CCN(CC)/C(=C/C[S:21]CC)/[O-].O 10,11=10,20;20,21=21
3053

---

[H:10027]/[C:10004](=[C:10003](\[N:10008]([C:10007]([H:10020])([H:10021])[C:10006]([H:10017])([H:10018])[H:10019])[C:10009]([H:10022])([H:10023])[C:10010]([H:10024])([H:10025])[H:10026])/[O-:10002])/[C:10011]([H:10028])([H:10029])[S:10012][C:10013]([H:10030])([H:10031])[C:10014]([H:10032])([H:10033])[H:10034].[H:27]/[C:4](=[C:3](\[N:8]([C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19])[C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O-:2])/[C:11]([H:28])([H:29])[S:12][C:13]([H:30])([H:31])[C:14]([H:32])([H:33])[H:34].[H:1][O+:5]([H:15])[H:16]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10004\tsigma\t10011\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN(CC)/C(=C/CSCC)/[O-].CCN(CC)/[C:11](=[CH:10]/CSCC)/[O-:12]>>[H:20][CH:10](CSCC)[C:11](=[O:12])N(CC)CC.CCN(CC)/C(=C/CSCC)/[O-].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCN(CC)/C(=[CH:20]/[CH2:21]SCC)/[O-].CCN(CC)/[C:11](=[CH:10]/CSCC)/[O-:12].[OH3+]>>CCN(CC)/C(=[CH:20]/[CH:10](CSCC)[C:11](=[O:12])N(CC)CC)/[O-].CCS[CH2-:21].[OH3+] 10,11=10,20;12=11;20,21=21
3055

---

[H:10027]/[C:10004](=[C:10003](\[N:10008]([C:10007]([H:10020])([H:10021])[C:10006]([H:10017])([H:10018])[H:10019])[C:10009]([H:10022])([H:10023])[C:10010]([H:10024])([H:10025])[H:10026])/[O-:10002])/[C:10011]([H:10028])([H:10029])[S:10012][C:10013]([H:10030])([H:10031])[C:10014]([H:10032])([H:10033])[H:10034].[H:27]/[C:4](=[C:3](\[N:8]([C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19])[C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[H:26])/[O-:2])/[C:11]([H:28])([H:29])[S:12][C:13]([H:30])([H:31])[C:14]([H:32])([H:33])[H:34].[H:1][O+:5]([H:15])[H:16]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10027\tsigma\t10004\t2; 10003\tsigma\t10008\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN(CC)/C(=C/CSCC)/[O-].CCN(CC)/[C:11](=[CH:10]/CSCC)/[O-:12]>>[H:20][CH:10](CSCC)[C:11](=[O:12])N(CC)CC.CCN(CC)/C(=C/CSCC)/[O-].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-N [H:20]/[C:21](=[C:22](\[N:23](CC)CC)/[O-])/CSCC.CCN(CC)/[C:11](=[CH:10]/CSCC)/[O-:12].[OH3+]>>[H:20][CH:10](CSCC)[C:11](=[O:12])N(CC)CC.CC[N-:23]CC.CCSC[C:21]#[C:22][O-].[OH3+] 10,11=10,20;12=11;20,21=21,22;22,23=23
3055

---

[H:22]/[C:7](=[C:8](\[N:9]([C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[C:13]([H:30])([H:31])[H:32])/[O-:14])/[C:6]([H:20])([H:21])[S@@+:1]([H:2])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19].[H:33][O:3][H:34]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tpi\t7\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C(/N(CC)CC)\[O-].[OH2:10]>>[H:20][OH2+:10].CCN(CC)/C(=C/C[S:21]CC)/[O-] 10=20;20,21=21
n_O > π^*_C=C CCN(CC)/[C:20](=[CH:21]/C[S@@H+]CC)/[O-].[OH2:10]>>CCN(CC)[C:20]([CH-:21]C[S@@H+]CC)([OH2+:10])[O-] 10=20;20,21=21
3057

---

[H:22]/[C:7](=[C:8](\[N:9]([C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[C:13]([H:30])([H:31])[H:32])/[O-:14])/[C:6]([H:20])([H:21])[S@@+:1]([H:2])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19].[H:33][O:3][H:34]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tsigma\t14\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C(/N(CC)CC)\[O-].[OH2:10]>>[H:20][OH2+:10].CCN(CC)/C(=C/C[S:21]CC)/[O-] 10=20;20,21=21
n_O > σ^*_C-O CCN(CC)/[C:20](=C/C[S@@H+]CC)/[O-:21].[OH2:10]>>CCN(CC)/[C:20](=C/C[S@@H+]CC)/[OH2+:10].[O-2:21] 10=20;20,21=21
3057

---

[H:22]/[C:7](=[C:8](\[N:9]([C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[C:13]([H:30])([H:31])[H:32])/[O-:14])/[C:6]([H:20])([H:21])[S@@+:1]([H:2])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19].[H:33][O:3][H:34]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '22\tsigma\t7\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C(/N(CC)CC)\[O-].[OH2:10]>>[H:20][OH2+:10].CCN(CC)/C(=C/C[S:21]CC)/[O-] 10=20;20,21=21
n_O > σ^*_H-C [H:20]/[C:21](=C(\N(CC)CC)/[O-])/C[S@@H+]CC.[OH2:10]>>[H:20][OH2+:10].CCN(CC)/C(=[C-:21]/C[S@@H+]CC)/[O-] 10=20;20,21=21
3057

---

[H:10022]/[C:10007](=[C:10008](\[N:10009]([C:10010]([H:10023])([H:10024])[C:10011]([H:10025])([H:10026])[H:10027])[C:10012]([H:10028])([H:10029])[C:10013]([H:10030])([H:10031])[H:10032])/[O-:10014])/[C:10006]([H:10020])([H:10021])[S@@+:10001]([H:10002])[C:10004]([H:10015])([H:10016])[C:10005]([H:10017])([H:10018])[H:10019].[H:22]/[C:7](=[C:8](\[N:9]([C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[C:13]([H:30])([H:31])[H:32])/[O-:14])/[C:6]([H:20])([H:21])[S@@+:1]([H:2])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19].[H:33][O:3][H:34]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10004\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C(/N(CC)CC)\[O-].CCN(CC)/C(=C/C[S@@H+]CC)/[O-].[OH2:10]>>[H:20][OH2+:10].CCN(CC)/C(=C/C[S@@H+]CC)/[O-].CCN(CC)/C(=C/C[S:21]CC)/[O-] 10=20;20,21=21
σ_S-C > σ^*_H-S [H:20][S@@+:21](CC)C/C=C(/N(CC)CC)\[O-].CCN(CC)/C(=C/C[S@@H+:10][CH2:11]C)/[O-].O>>[H][S@+:10]([H:20])C/C=C(/N(CC)CC)\[O-].C[CH2+:11].CCN(CC)/C(=C/C[S:21]CC)/[O-].O 10,11=10,20;20,21=21
3059

---

[H:18][C:4](=[C:3]([H:17])[C:1](=[O:2])[N:8]([H:16])[C:6]([H:14])([H:15])[C:5]([H:11])([H:12])[H:13])[H:19].[H:20][C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[S:7][H:25]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_S > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].CC[SH:10]>>CCN[C:22](=[CH:21][CH2:20][SH+:10]CC)[O-:23] 10=20;20,21=21,22;22,23=23
n_S > σ^*_C-C CCNC(=O)C=C.[CH3:20][CH2:21][SH:10]>>CCNC(=O)C=C.[CH3:20][SH+:10][CH2-:21] 10=20;20,21=21
3060

---

[H:18][C:4](=[C:3]([H:17])[C:1](=[O:2])[N:8]([H:16])[C:6]([H:14])([H:15])[C:5]([H:11])([H:12])[H:13])[H:19].[H:20][C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[S:7][H:25]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '17\tsigma\t3\t2')
n_S > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].CC[SH:10]>>CCN[C:22](=[CH:21][CH2:20][SH+:10]CC)[O-:23] 10=20;20,21=21,22;22,23=23
n_S > σ^*_H-C [H:20][C:21](=C)C(=O)NCC.CC[SH:10]>>[H:20][SH+:10]CC.CCNC(=O)[C-:21]=C 10=20;20,21=21
3060

---

[H:18][C:4](=[C:3]([H:17])[C:1](=[O:2])[N:8]([H:16])[C:6]([H:14])([H:15])[C:5]([H:11])([H:12])[H:13])[H:19].[H:20][C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[S:7][H:25]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_S > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].CC[SH:10]>>CCN[C:22](=[CH:21][CH2:20][SH+:10]CC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].[CH3:10][CH2:11]S>>[CH3:10][CH2:20][CH:21]=[C:22](NCC)[O-:23].[CH2+:11]S 10,11=10,20;20,21=21,22;22,23=23
3060

---

[H:20]/[C:7](=[C:8](\[N:9]([H:21])[C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])/[O-:12])/[C:6]([H:18])([H:19])[S@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C(/NCC)\[O-].[OH2:10]>>[H:20][OH2+:10].CCN/C(=C/C[S:21]CC)/[O-] 10=20;20,21=21
n_O > σ^*_C-N CC[NH:21]/[C:20](=C/C[S@H+]CC)/[O-].[OH2:10]>>CC[NH-:21].CC[S@@H+]C/C=[C:20](\[OH2+:10])/[O-] 10=20;20,21=21
3063

---

[H:20]/[C:7](=[C:8](\[N:9]([H:21])[C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])/[O-:12])/[C:6]([H:18])([H:19])[S@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '20\tsigma\t7\t2; 8\tsigma\t12\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C(/NCC)\[O-].[OH2:10]>>[H:20][OH2+:10].CCN/C(=C/C[S:21]CC)/[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20]/[C:21](=[C:22](\NCC)/[O-:23])/C[S@H+]CC.[OH2:10]>>[H:20][OH2+:10].CCN[C:22]#[C:21]C[S@H+]CC.[O-2:23] 10=20;20,21=21,22;22,23=23
3063

---

[H:20]/[C:7](=[C:8](\[N:9]([H:21])[C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])/[O-:12])/[C:6]([H:18])([H:19])[S@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t22\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C(/NCC)\[O-].[OH2:10]>>[H:20][OH2+:10].CCN/C(=C/C[S:21]CC)/[O-] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)N/C(=C/C[S@H+]CC)/[O-].[OH2:10]>>[H-:21].CC[S@@H+]C/C=C(/N[CH:20](C)[OH2+:10])\[O-] 10=20;20,21=21
3063

---

[H:20]/[C:7](=[C:8](\[N:9]([H:21])[C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])/[O-:12])/[C:6]([H:18])([H:19])[S@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t13\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C(/NCC)\[O-].[OH2:10]>>[H:20][OH2+:10].CCN/C(=C/C[S:21]CC)/[O-] 10=20;20,21=21
σ_C-H > σ^*_H-S [H:11][CH:10](C)[S@@+:21]([H:20])C/C=C(/NCC)\[O-].O>>[H+:11].[H:20][CH:10](C)[S:21]C/C=C(/NCC)\[O-].O 10,11=10,20;20,21=21
3063

---

[H:20]/[C:7](=[C:8](\[N:9]([H:21])[C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])/[O-:12])/[C:6]([H:18])([H:19])[S@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('24\tsigma\t11\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C(/NCC)\[O-].[OH2:10]>>[H:20][OH2+:10].CCN/C(=C/C[S:21]CC)/[O-] 10=20;20,21=21
σ_H-C > σ^*_H-S [H:10][CH2:11]CN/C(=C/C[S@+:21]([H:20])CC)/[O-].O>>[H:10][H:20].CC[S:21]C/C=C(/NC[CH2+:11])\[O-].O 10,11=10,20;20,21=21
3063

---

[H:21]/[C:4](=[C:3](\[N:8]([H:20])[C:7]([H:18])([H:19])[C:6]([H:15])([H:16])[H:17])/[O-:2])/[C:9]([H:22])([H:23])[S:10][C:11]([H:24])([H:25])[C:12]([H:26])([H:27])[H:28].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '5\tsigma\t1\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN/[C:11](=[CH:10]/CSCC)/[O-:12]>>[H:20][CH:10](CSCC)[C:11](=[O:12])NCC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_O-H [H:21][OH2+:20].CCN/[C:11](=[CH:10]/CSCC)/[O-:12]>>[H-:21].CCN[C:11](=[O:12])[CH:10](CSCC)[OH2+:20] 10,11=10,20;12=11;20,21=21
3066

---

[H:21]/[C:4](=[C:3](\[N:8]([H:20])[C:7]([H:18])([H:19])[C:6]([H:15])([H:16])[H:17])/[O-:2])/[C:9]([H:22])([H:23])[S:10][C:11]([H:24])([H:25])[C:12]([H:26])([H:27])[H:28].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '18\tsigma\t7\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN/[C:11](=[CH:10]/CSCC)/[O-:12]>>[H:20][CH:10](CSCC)[C:11](=[O:12])NCC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21](C)N/[C:11](=[CH:10]/CSCC)/[O-:12].[OH3+]>>[H:20][CH:10](CSCC)[C:11](=[O:12])N[CH-:21]C.[OH3+] 10,11=10,20;12=11;20,21=21
3066

---

[H:21]/[C:4](=[C:3](\[N:8]([H:20])[C:7]([H:18])([H:19])[C:6]([H:15])([H:16])[H:17])/[O-:2])/[C:9]([H:22])([H:23])[S:10][C:11]([H:24])([H:25])[C:12]([H:26])([H:27])[H:28].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t8\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN/[C:11](=[CH:10]/CSCC)/[O-:12]>>[H:20][CH:10](CSCC)[C:11](=[O:12])NCC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-N > σ^*_H-O [H:20][OH2+:21].CC[NH:11]/[C:10](=C/CSCC)/[O-]>>[H:20]/[C:10](=C\CSCC)/[O-].CC[NH+:11].[OH2:21] 10,11=10,20;20,21=21
3066

---

[H:10021]/[C:10004](=[C:10003](\[N:10008]([H:10020])[C:10007]([H:10018])([H:10019])[C:10006]([H:10015])([H:10016])[H:10017])/[O-:10002])/[C:10009]([H:10022])([H:10023])[S:10010][C:10011]([H:10024])([H:10025])[C:10012]([H:10026])([H:10027])[H:10028].[H:21]/[C:4](=[C:3](\[N:8]([H:20])[C:7]([H:18])([H:19])[C:6]([H:15])([H:16])[H:17])/[O-:2])/[C:9]([H:22])([H:23])[S:10][C:11]([H:24])([H:25])[C:12]([H:26])([H:27])[H:28].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10022\tsigma\t10009\t2; 10004\tpi\t10003\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN/C(=C/CSCC)/[O-].CCN/[C:11](=[CH:10]/CSCC)/[O-:12]>>[H:20][CH:10](CSCC)[C:11](=[O:12])NCC.CCN/C(=C/CSCC)/[O-].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=C [H:20][CH:21](/[CH:22]=[C:23](/NCC)\[O-])SCC.CCN/[C:11](=[CH:10]/CSCC)/[O-:12].[OH3+]>>[H:20][CH:10](CSCC)[C:11](=[O:12])NCC.CCN[C-:23]([CH:22]=[CH:21]SCC)[O-].[OH3+] 10,11=10,20;12=11;20,21=21,22;22,23=23
3067

---

[H:20]/[C:7](=[C:8](\[N:9]([H:21])[C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])/[O-:12])/[C:6]([H:18])([H:19])[S@@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tpi\t7\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C(/NCC)\[O-].[OH2:10]>>[H:20][OH2+:10].CCN/C(=C/C[S:21]CC)/[O-] 10=20;20,21=21
n_O > π^*_C=C CCN/[C:20](=[CH:21]/C[S@@H+]CC)/[O-].[OH2:10]>>CCN[C:20]([CH-:21]C[S@@H+]CC)([OH2+:10])[O-] 10=20;20,21=21
3069

---

[H:10020]/[C:10007](=[C:10008](\[N:10009]([H:10021])[C:10010]([H:10022])([H:10023])[C:10011]([H:10024])([H:10025])[H:10026])/[O-:10012])/[C:10006]([H:10018])([H:10019])[S@@+:10001]([H:10002])[C:10004]([H:10013])([H:10014])[C:10005]([H:10015])([H:10016])[H:10017].[H:20]/[C:7](=[C:8](\[N:9]([H:21])[C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])/[O-:12])/[C:6]([H:18])([H:19])[S@@+:1]([H:2])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10004\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C(/NCC)\[O-].CCN/C(=C/C[S@@H+]CC)/[O-].[OH2:10]>>[H:20][OH2+:10].CCN/C(=C/C[S@@H+]CC)/[O-].CCN/C(=C/C[S:21]CC)/[O-] 10=20;20,21=21
σ_S-C > σ^*_H-S [H:20][S@@+:21](CC)C/C=C(/NCC)\[O-].CCN/C(=C/C[S@@H+:10][CH2:11]C)/[O-].O>>[H][S@+:10]([H:20])C/C=C(/NCC)\[O-].C[CH2+:11].CCN/C(=C/C[S:21]CC)/[O-].O 10,11=10,20;20,21=21
3071

---

[H:15][C:4](=[C:3]([H:17])[C:1](=[O:2])[N:8]([H:18])[H:19])[H:16].[H:10009][C:10005]([H:10010])([H:10011])[C:10006]([H:10012])([H:10013])[S:10007][H:10014].[H:9][C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[S:7][H:14]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '10007\tsigma\t10006\t2')
n_S > π^*_C=C > π^*_C=O CCS.CC[SH:10].[CH2:20]=[CH:21][C:22](=[O:23])N>>CCS.CC[SH+:10][CH2:20][CH:21]=[C:22](N)[O-:23] 10=20;20,21=21,22;22,23=23
n_S > σ^*_S-C C[CH2:21][SH:20].CC[SH:10].C=CC(=O)N>>C[CH2-:21].CC[SH+:10][SH:20].C=CC(=O)N 10=20;20,21=21
3073

---

[H:18]/[C:7](=[C:8](/[N:9]([H:19])[H:20])\[O-:10])/[C:6]([H:16])([H:17])[S@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15].[H:21][O:3][H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C(\N)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C(\N)/[O-] 10=20;20,21=21
n_O > σ^*_S-C C[CH2:21][S@@H+:20]C/C=C(\N)/[O-].[OH2:10]>>C[CH2-:21].C(/C=C(\N)/[O-])[S@@H+:20][OH2+:10] 10=20;20,21=21
3075

---

[H:18]/[C:7](=[C:8](/[N:9]([H:19])[H:20])\[O-:10])/[C:6]([H:16])([H:17])[S@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15].[H:21][O:3][H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tsigma\t7\t2; 6\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C(\N)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C(\N)/[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-S [H:20]/[C:21](=C(/N)\[O-])/[CH2:22][S@H+:23]CC.[OH2:10]>>[H:20][OH2+:10].CC[SH:23].[CH2:22]=[C:21]=C(N)[O-] 10=20;20,21=21,22;22,23=23
3075

---

[H:18]/[C:7](=[C:8](/[N:9]([H:19])[H:20])\[O-:10])/[C:6]([H:16])([H:17])[S@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15].[H:21][O:3][H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C(\N)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C(\N)/[O-] 10=20;20,21=21
n_O > σ^*_C-C CC[S@@H+][CH2:20]/[CH:21]=C(\N)/[O-].[OH2:10]>>[H]/[C-:21]=C(\N)/[O-].CC[S@@H+][CH2:20][OH2+:10] 10=20;20,21=21
3075

---

[H:20]/[C:4](=[C:3](/[N:10]([H:21])[H:22])\[O-:2])/[C:9]([H:18])([H:19])[S:8][C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '21\tsigma\t10\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCSC/[CH:10]=[C:11](\N)/[O-:12]>>[H:20][CH:10](CSCC)[C:11](=[O:12])N.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-N [H:20][NH:21]/[C:11](=[CH:10]\CSCC)/[O-:12].[OH3+]>>[H:20][CH:10](CSCC)[C:11](=[O:12])[NH-:21].[OH3+] 10,11=10,20;12=11;20,21=21
3078

---

[H:20]/[C:4](=[C:3](/[N:10]([H:21])[H:22])\[O-:2])/[C:9]([H:18])([H:19])[S:8][C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('18\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCSC/[CH:10]=[C:11](\N)/[O-:12]>>[H:20][CH:10](CSCC)[C:11](=[O:12])N.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](/C=C(\N)/[O-])SCC.[H:20][OH2+:21]>>[H:10][H:20].CCS[CH+:11]/C=C(\N)/[O-].[OH2:21] 10,11=10,20;20,21=21
3078

---

[H:20]/[C:4](=[C:3](/[N:10]([H:21])[H:22])\[O-:2])/[C:9]([H:18])([H:19])[S:8][C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('20\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCSC/[CH:10]=[C:11](\N)/[O-:12]>>[H:20][CH:10](CSCC)[C:11](=[O:12])N.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10]/[C:11](=C(/N)\[O-])/CSCC.[H:20][OH2+:21]>>[H:10][H:20].CCSC/[C+:11]=C(\N)/[O-].[OH2:21] 10,11=10,20;20,21=21
3078

---

[H:18]/[C:7](=[C:8](/[N:9]([H:19])[H:20])\[O-:10])/[C:6]([H:16])([H:17])[S@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15].[H:21][O:3][H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t6\t2; 1\tsigma\t4\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C(\N)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C(\N)/[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_S-C [H:20][CH:21](/C=C(\N)/[O-])[S@@H+:22][CH2:23]C.[OH2:10]>>[H:20][OH2+:10].C[CH2-:23].C(=C(\N)/[O-])\[CH:21]=[SH+:22] 10=20;20,21=21,22;22,23=23
3081

---

[H:18]/[C:7](=[C:8](/[N:9]([H:19])[H:20])\[O-:10])/[C:6]([H:16])([H:17])[S@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15].[H:21][O:3][H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tsigma\t7\t2; 8\tsigma\t10\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C(\N)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C(\N)/[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20]/[C:21](=[C:22](/N)\[O-:23])/C[S@@H+]CC.[OH2:10]>>[H:20][OH2+:10].CC[S@H+]C[C:21]#[C:22]N.[O-2:23] 10=20;20,21=21,22;22,23=23
3081

---

[H:18]/[C:7](=[C:8](/[N:9]([H:19])[H:20])\[O-:10])/[C:6]([H:16])([H:17])[S@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15].[H:21][O:3][H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '19\tsigma\t9\t2; 8\tsigma\t10\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C(\N)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C(\N)/[O-] 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-O [H:20][NH:21]/[C:22](=C\C[S@@H+]CC)/[O-:23].[OH2:10]>>[H:20][OH2+:10].CC[S@H+]CC=[C:22]=[NH:21].[O-2:23] 10=20;20,21=21,22;22,23=23
3081

---

[H:18]/[C:7](=[C:8](/[N:9]([H:19])[H:20])\[O-:10])/[C:6]([H:16])([H:17])[S@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15].[H:21][O:3][H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C(\N)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C(\N)/[O-] 10=20;20,21=21
σ_H-C > σ^*_H-S [H:10][CH:11](C)[S@+:21]([H:20])C/C=C(\N)/[O-].O>>[H:20][H:10].C[CH+:11][S:21]C/C=C(\N)/[O-].O 10,11=10,20;20,21=21
3081

---

[H:10018]/[C:10007](=[C:10008](/[N:10009]([H:10019])[H:10020])\[O-:10010])/[C:10006]([H:10016])([H:10017])[S@@+:10001]([H:10002])[C:10004]([H:10011])([H:10012])[C:10005]([H:10013])([H:10014])[H:10015].[H:18]/[C:7](=[C:8](/[N:9]([H:19])[H:20])\[O-:10])/[C:6]([H:16])([H:17])[S@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15].[H:21][O:3][H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C(\N)/[O-].CC[S@H+]C/C=C(\N)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[S@H+]C/C=C(\N)/[O-].CC[S:21]C/C=C(\N)/[O-] 10=20;20,21=21
n_S > σ^*_H-S [H:20][S@@+:21](CC)C/C=C(\N)/[O-].CC[S@H+:10]C/C=C(\N)/[O-].O>>[H][S@@+2:10]([H:20])(CC)C/C=C(\N)/[O-].CC[S:21]C/C=C(\N)/[O-].O 10=20;20,21=21
3083

---

[H:10020][C:10004](=[C:10003]([H:10019])/[C:10001](=[N:10002]/[C:10008]([H:10015])([H:10016])[H:10017])/[H:10018])[H:10021].[H:20][C:4](=[C:3]([H:19])/[C:1](=[N:2]/[C:8]([H:15])([H:16])[H:17])/[H:18])[H:21].[H:9][C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[S:7][H:14]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10019\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_S > π^*_C=C > π^*_C=N CC[SH:10].C/N=C/C=C.C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>CC[SH+:10][CH2:20][CH:21]=[CH:22][N-:23]C.C/N=C/C=C 10=20;20,21=21,22;22,23=23
σ_C-H > π^*_C=C > π^*_C=N [H:11][C:10](=C)/C=N/C.CCS.C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>[H+:11].CCS.C[N-:23][CH:22]=[CH:21][CH2:20][C:10](=C)/C=N/C 10,11=10,20;20,21=21,22;22,23=23
3086

---

[H:18]/[C:7](=[C:8](/[H:19])\[N-:9][C:10]([H:20])([H:21])[H:22])/[C:6]([H:16])([H:17])[S@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('19\tsigma\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@+:21](CC)C/C=C/[N-]C.[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C/[N-]C 10=20;20,21=21
σ_H-C > σ^*_H-S [H:10]/[C:11](=C\C[S@+:21]([H:20])CC)/[N-]C.O>>[H:10][H:20].CC[S:21]C/C=[C+:11]/[N-]C.O 10,11=10,20;20,21=21
3087

---

[H:20]/[C:4](=[C:3](/[H:21])\[N-:2][C:10]([H:22])([H:23])[H:24])/[C:9]([H:18])([H:19])[S:8][C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '18\tsigma\t9\t2; 8\tsigma\t7\t2')
n_N > π_C=C > σ^*_H-O [H:20][OH2+:21].CCSC/[CH:10]=[CH:11]/[N-:12]C>>[H:20][CH:10](CSCC)[CH:11]=[N:12]C.[OH2:21] 10,11=10,20;12=11;20,21=21
n_N > π_C=C > σ^*_H-C > σ^*_S-C [H:20][CH:21](/[CH:10]=[CH:11]/[N-:12]C)[S:22][CH2:23]C.[OH3+]>>[H:20][CH:10]([CH:11]=[N:12]C)[CH:21]=[S:22].C[CH2-:23].[OH3+] 10,11=10,20;12=11;20,21=21,22;22,23=23
3090

---

[H:20]/[C:4](=[C:3](/[H:21])\[N-:2][C:10]([H:22])([H:23])[H:24])/[C:9]([H:18])([H:19])[S:8][C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsigma\t10\t2', '1\tsigma\t5\t2')
n_N > π_C=C > σ^*_H-O [H:20][OH2+:21].CCSC/[CH:10]=[CH:11]/[N-:12]C>>[H:20][CH:10](CSCC)[CH:11]=[N:12]C.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_N-C > π_C=C > σ^*_H-O [H:20][OH2+:21].CCSC/[CH:10]=[CH:11]/[N-:12][CH3:13]>>[H:20][CH:10](CSCC)[CH:11]=[N-:12].[CH3+:13].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
3090

---

[H:10020]/[C:10004](=[C:10003](/[H:10021])\[N-:10002][C:10010]([H:10022])([H:10023])[H:10024])/[C:10009]([H:10018])([H:10019])[S:10008][C:10007]([H:10016])([H:10017])[C:10006]([H:10013])([H:10014])[H:10015].[H:20]/[C:4](=[C:3](/[H:21])\[N-:2][C:10]([H:22])([H:23])[H:24])/[C:9]([H:18])([H:19])[S:8][C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10004\tpi\t10003\t2')
n_N > π_C=C > σ^*_H-O [H:20][OH2+:21].CCSC/C=C/[N-]C.CCSC/[CH:10]=[CH:11]/[N-:12]C>>[H:20][CH:10](CSCC)[CH:11]=[N:12]C.CCSC/C=C/[N-]C.[OH2:21] 10,11=10,20;12=11;20,21=21
n_N > π_C=C > π^*_C=C CCSC/[CH:20]=[CH:21]/[N-]C.CCSC/[CH:10]=[CH:11]/[N-:12]C.[OH3+]>>CCSC[CH:20]([CH-:21][N-]C)[CH:10](CSCC)[CH:11]=[N:12]C.[OH3+] 10,11=10,20;12=11;20,21=21
3091

---

[H:18]/[C:7](=[C:8](/[H:19])\[N-:9][C:10]([H:20])([H:21])[H:22])/[C:6]([H:16])([H:17])[S@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t13\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C/[N-]C.[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C/[N-]C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C[S@H+]C/C=C/[N-]C.[OH2:10]>>[H-:21].C[N-]/C=C/C[S@@H+]C[CH2:20][OH2+:10] 10=20;20,21=21
3093

---

[H:18]/[C:7](=[C:8](/[H:19])\[N-:9][C:10]([H:20])([H:21])[H:22])/[C:6]([H:16])([H:17])[S@@+:1]([H:2])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('19\tsigma\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-S [H:20][S@@+:21](CC)C/C=C/[N-]C.[OH2:10]>>[H:20][OH2+:10].CC[S:21]C/C=C/[N-]C 10=20;20,21=21
σ_H-C > σ^*_H-S [H:10]/[C:11](=C\C[S@@+:21]([H:20])CC)/[N-]C.O>>[H:10][H:20].CC[S:21]C/C=[C+:11]/[N-]C.O 10,11=10,20;20,21=21
3093

---

[H:15][C:4](=[C:3]([H:17])[C:1](=[O:2])[H:18])[H:16].[H:8][C:5]([H:9])([H:10])[C:6]([H:11])([H:12])[N:7]([H:13])[H:14]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '3\tpi\t4\t2')
n_N > π^*_C=C > π^*_C=O CC[NH2:10].[CH2:20]=[CH:21][CH:22]=[O:23]>>CC[NH2+:10][CH2:20][CH:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C=C CC[NH2:10].[CH2:21]=[CH:20]C=O>>CC[NH2+:10][CH:20]([CH2-:21])C=O 10=20;20,21=21
3096

---

[H:15][C:4](=[C:3]([H:17])[C:1](=[O:2])[H:18])[H:16].[H:8][C:5]([H:9])([H:10])[C:6]([H:11])([H:12])[N:7]([H:13])[H:14]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '17\tsigma\t3\t2')
n_N > π^*_C=C > π^*_C=O CC[NH2:10].[CH2:20]=[CH:21][CH:22]=[O:23]>>CC[NH2+:10][CH2:20][CH:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][C:21](=C)C=O.CC[NH2:10]>>[H:20][NH2+:10]CC.C=[C-:21]C=O 10=20;20,21=21
3096

---

[H:15][C:4](=[C:3]([H:17])[C:1](=[O:2])[H:18])[H:16].[H:8][C:5]([H:9])([H:10])[C:6]([H:11])([H:12])[N:7]([H:13])[H:14]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t13\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π^*_C=C > π^*_C=O CC[NH2:10].[CH2:20]=[CH:21][CH:22]=[O:23]>>CC[NH2+:10][CH2:20][CH:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
σ_N-H > π^*_C=C > π^*_C=O [H:11][NH:10]CC.[CH2:20]=[CH:21][CH:22]=[O:23]>>[H+:11].CC[NH:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;20,21=21,22;22,23=23
3096

---

[H:15][C:4](=[C:3]([H:17])[C:1](=[O:2])[H:18])[H:16].[H:10008][C:10005]([H:10009])([H:10010])[C:10006]([H:10011])([H:10012])[N:10007]([H:10013])[H:10014].[H:8][C:5]([H:9])([H:10])[C:6]([H:11])([H:12])[N:7]([H:13])[H:14]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '10007\tsigma\t10006\t2')
n_N > π^*_C=C > π^*_C=O CCN.CC[NH2:10].[CH2:20]=[CH:21][CH:22]=[O:23]>>CCN.CC[NH2+:10][CH2:20][CH:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_N-C C[CH2:21][NH2:20].CC[NH2:10].C=CC=O>>C[CH2-:21].CC[NH2+:10][NH2:20].C=CC=O 10=20;20,21=21
3097

---

[H:18]/[C:7](=[C:8](/[H:19])\[O-:9])/[C:6]([H:16])([H:17])[N+:1]([H:2])([H:10])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[H:15].[H:20][O:3][H:21]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t16\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C/[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C/[O-] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](/C=C/[O-])[NH2+]CC.[OH2:10]>>[H-:21].CC[NH2+][CH:20](/C=C/[O-])[OH2+:10] 10=20;20,21=21
3099

---

[H:10020]/[C:10004](=[C:10003](/[H:10021])\[O-:10002])/[C:10009]([H:10018])([H:10019])[N:10008]([H:10017])[C:10007]([H:10015])([H:10016])[C:10006]([H:10012])([H:10013])[H:10014].[H:20]/[C:4](=[C:3](/[H:21])\[O-:2])/[C:9]([H:18])([H:19])[N:8]([H:17])[C:7]([H:15])([H:16])[C:6]([H:12])([H:13])[H:14].[H:1][O+:5]([H:10])[H:11]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10021\tsigma\t10003\t2; 10004\tsigma\t10020\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/C=C/[O-].CCNC/[CH:10]=[CH:11]/[O-:12]>>[H:20][CH:10](CNCC)[CH:11]=[O:12].CCNC/C=C/[O-].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:23]/[C:22](=[C:21](/[H:20])\[O-])/CNCC.CCNC/[CH:10]=[CH:11]/[O-:12].[OH3+]>>[H-:23].[H:20][CH:10](CNCC)[CH:11]=[O:12].CCNC[C:22]#[C:21][O-].[OH3+] 10,11=10,20;12=11;20,21=21,22;22,23=23
3103

---

[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[C:8]([H:16])([H:17])[H:18])[H:21].[H:9][C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[N:7]([H:14])[H:15]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_N > π^*_C=C > π^*_C=O CC[NH2:10].C[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C [CH3:20][CH2:21][NH2:10].CC(=O)C=C>>CC(=O)C=C.[CH3:20][NH2+:10][CH2-:21] 10=20;20,21=21
3105

---

[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[C:8]([H:16])([H:17])[H:18])[H:21].[H:9][C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[N:7]([H:14])[H:15]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '6\tsigma\t12\t2')
n_N > π^*_C=C > π^*_C=O CC[NH2:10].C[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][CH:20](C)[NH2:10].CC(=O)C=C>>[H-:21].C[CH:20]=[NH2+:10].CC(=O)C=C 10=20;20,21=21
3105

---

[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[C:8]([H:16])([H:17])[H:18])[H:21].[H:9][C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[N:7]([H:14])[H:15]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_N > π^*_C=C > π^*_C=O CC[NH2:10].C[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC[NH2:10].[CH3:20][C:21](=O)C=C>>CC[NH2+:10][CH3:20].C=C[C-:21]=O 10=20;20,21=21
3105

---

[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[C:8]([H:16])([H:17])[H:18])[H:21].[H:9][C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[N:7]([H:14])[H:15]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '8\tsigma\t16\t2')
n_N > π^*_C=C > π^*_C=O CC[NH2:10].C[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][CH2:20]C(=O)C=C.CC[NH2:10]>>[H-:21].CC[NH2+:10][CH2:20]C(=O)C=C 10=20;20,21=21
3105

---

[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[C:8]([H:16])([H:17])[H:18])[H:21].[H:9][C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[N:7]([H:14])[H:15]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '2\tpi\t1\t2')
n_N > π^*_C=C > π^*_C=O CC[NH2:10].C[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_O=C CC[NH2:10].C[C:21](=[O:20])C=C>>CC[NH2+:10][O:20][C-:21](C)C=C 10=20;20,21=21
3105

---

[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[C:8]([H:16])([H:17])[H:18])[H:21].[H:9][C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[N:7]([H:14])[H:15]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '19\tsigma\t3\t2')
n_N > π^*_C=C > π^*_C=O CC[NH2:10].C[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][C:21](=C)C(=O)C.CC[NH2:10]>>[H:20][NH2+:10]CC.CC(=O)[C-:21]=C 10=20;20,21=21
3105

---

[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[C:8]([H:16])([H:17])[H:18])[H:21].[H:10009][C:10005]([H:10010])([H:10011])[C:10006]([H:10012])([H:10013])[N:10007]([H:10014])[H:10015].[H:9][C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[N:7]([H:14])[H:15]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '10007\tsigma\t10014\t2')
n_N > π^*_C=C > π^*_C=O CCN.CC[NH2:10].C[C:22](=[O:23])[CH:21]=[CH2:20]>>CCN.CC[NH2+:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_N-H [H:21][NH:20]CC.CC[NH2:10].CC(=O)C=C>>[H-:21].CC[NH2+:10][NH:20]CC.CC(=O)C=C 10=20;20,21=21
3106

---

[H:19]/[C:7](=[C:8](/[C:9]([H:20])([H:21])[H:22])\[O-:10])/[C:6]([H:17])([H:18])[N+:1]([H:2])([H:11])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tsigma\t10\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(\C)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(\C)/[O-] 10=20;20,21=21
n_O > σ^*_C-O CC[NH2+]C/C=[C:20](\C)/[O-:21].[OH2:10]>>CC[NH2+]C/C=[C:20](\C)/[OH2+:10].[O-2:21] 10=20;20,21=21
3108

---

[H:19]/[C:7](=[C:8](/[C:9]([H:20])([H:21])[H:22])\[O-:10])/[C:6]([H:17])([H:18])[N+:1]([H:2])([H:11])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tpi\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(\C)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(\C)/[O-] 10=20;20,21=21
π_C=C > σ^*_H-N [H:20][NH+:21](CC)C/[CH:11]=[C:10](\C)/[O-].O>>[H:20][C:10](C)([CH+:11]C[NH:21]CC)[O-].O 10,11=10,20;20,21=21
3108

---

[H:19]/[C:7](=[C:8](/[C:9]([H:20])([H:21])[H:22])\[O-:10])/[C:6]([H:17])([H:18])[N+:1]([H:2])([H:11])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('23\tsigma\t3\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(\C)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(\C)/[O-] 10=20;20,21=21
σ_H-O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(\C)/[O-].[H:10][OH:11]>>[H:20][H:10].CC[NH:21]C/C=C(\C)/[O-].[OH+:11] 10,11=10,20;20,21=21
3108

---

[H:21]/[C:4](=[C:3](/[C:10]([H:22])([H:23])[H:24])\[O-:2])/[C:9]([H:19])([H:20])[N:8]([H:18])[C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '19\tsigma\t9\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/[CH:10]=[C:11](\C)/[O-:12]>>[H:20][CH:10](CNCC)[C:11](=[O:12])C.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21](/[CH:10]=[C:11](\C)/[O-:12])NCC.[OH3+]>>[H:20][CH:10]([CH-:21]NCC)[C:11](=[O:12])C.[OH3+] 10,11=10,20;12=11;20,21=21
3111

---

[H:16][C:6](=[C:7]([H:18])[C:1](=[O:2])[Cl:8])[H:17].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[N:5]([H:14])[H:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_N > π^*_C=O CC[NH2:10].C=C[C:20](=[O:21])Cl>>CC[NH2+:10][C:20](C=C)([O-:21])Cl 10=20;20,21=21
n_N > σ^*_C-C [CH3:21][CH2:20][NH2:10].C=CC(=O)Cl>>[CH3-:21].C=CC(=O)Cl.[CH2:20]=[NH2+:10] 10=20;20,21=21
3114

---

[H:16][C:6](=[C:7]([H:18])[C:1](=[O:2])[Cl:8])[H:17].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[N:5]([H:14])[H:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t18\t2')
n_N > π^*_C=O CC[NH2:10].C=C[C:20](=[O:21])Cl>>CC[NH2+:10][C:20](C=C)([O-:21])Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20](=C)C(=O)Cl.CC[NH2:10]>>[H-:21].CC[NH2+:10][C:20](=C)C(=O)Cl 10=20;20,21=21
3114

---

[H:18][C:8](=[C:7]([H:17])[C@@:6]([N+:1]([H:2])([H:11])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[H:16])([O-:9])[Cl:10])[H:19].[H:20][O:3][H:21]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C=C)([O-])Cl 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21][NH2+][C@](C=C)([O-])Cl.[OH2:10]>>[CH3:20][OH2+:10].[CH2-:21][NH2+][C@](C=C)([O-])Cl 10=20;20,21=21
3117

---

[H:10018][C:10008](=[C:10007]([H:10017])[C@@:10006]([N+:10001]([H:10002])([H:10011])[C:10004]([H:10012])([H:10013])[C:10005]([H:10014])([H:10015])[H:10016])([O-:10009])[Cl:10010])[H:10019].[H:18][C:8](=[C:7]([H:17])[C@@:6]([N+:1]([H:2])([H:11])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[H:16])([O-:9])[Cl:10])[H:19].[H:20][O:3][H:21]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C=C)([O-])Cl.CC[NH2+][C@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[NH2+][C@](C=C)([O-])Cl.CC[NH:21][C@](C=C)([O-])Cl 10=20;20,21=21
σ_N-H > σ^*_H-N [H:11][NH+:10](CC)[C@](C=C)([O-])Cl.[H:20][NH+:21](CC)[C@](C=C)([O-])Cl.O>>[H+:11].[H:20][NH+:10](CC)[C@](C=C)([O-])Cl.CC[NH:21][C@](C=C)([O-])Cl.O 10,11=10,20;20,21=21
3119

---

[H:16][C:8](=[C:7]([H:15])[C@@:1]([N:6]([H:14])[C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])([O-:2])[Cl:3])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t12\t2')
n_O > σ^*_C-Cl CCN[C@:20](C=C)([O-:10])[Cl:21]>>CCN[C@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)N[C@](C=C)([O-:10])Cl>>[H-:21].C[CH:20]1N[C@@]([O:10]1)(C=C)Cl 10=20;20,21=21
3120

---

[H:16][C:8](=[C:7]([H:15])[C@@:1]([N:6]([H:14])[C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])([O-:2])[Cl:3])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t15\t2')
n_O > σ^*_C-Cl CCN[C@:20](C=C)([O-:10])[Cl:21]>>CCN[C@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](=C)[C@@](NCC)([O-:10])Cl>>[H-:21].CCN[C@@]1([C:20](=C)[O:10]1)Cl 10=20;20,21=21
3120

---

[H:16][C:8](=[C:7]([H:15])[C@@:1]([N:6]([H:14])[C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])([O-:2])[Cl:3])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t6\t2')
n_O > σ^*_C-Cl CCN[C@:20](C=C)([O-:10])[Cl:21]>>CCN[C@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-N [H:20][N:21](CC)[C@](C=C)([O-:10])Cl>>[H:20][O:10][C@@](C=C)([N-:21]CC)Cl 10=20;20,21=21
3120

---

[H:10016][C:10008](=[C:10007]([H:10015])[C@@:10001]([N:10006]([H:10014])[C:10005]([H:10012])([H:10013])[C:10004]([H:10009])([H:10010])[H:10011])([O-:10002])[Cl:10003])[H:10017].[H:16][C:8](=[C:7]([H:15])[C@@:1]([N:6]([H:14])[C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])([O-:2])[Cl:3])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCN[C@](C=C)([O-])Cl.CCN[C@:20](C=C)([O-:10])[Cl:21]>>CCN[C@:20](=[O:10])C=C.CCN[C@](C=C)([O-])Cl.[Cl-:21] 10=20;20,21=21
n_Cl > σ^*_C-Cl CCN[C@](C=C)([O-])[Cl:10].CCN[C@:20](C=C)([O-])[Cl:21]>>CCN[C@](C=C)([O-])[Cl+:10][C@@:20](C=C)(NCC)[O-].[Cl-:21] 10=20;20,21=21
3122

---

[H:18][C:8](=[C:7]([H:17])[C@:6]([N+:1]([H:2])([H:11])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[H:16])([O-:9])[Cl:10])[H:19].[H:20][O:3][H:21]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C=C)([O-])Cl 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-C [H:20][NH+:21]([CH2:22][CH3:23])[C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].[CH3-:23].C=C[C@]([NH+:21]=[CH2:22])([O-])Cl 10=20;20,21=21,22;22,23=23
3123

---

[H:18][C:8](=[C:7]([H:17])[C@:6]([N+:1]([H:2])([H:11])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[H:16])([O-:9])[Cl:10])[H:19].[H:20][O:3][H:21]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C=C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C=C)([O-])Cl 10=20;20,21=21
n_Cl > σ^*_H-N [H:20][NH+:21](CC)[C@@](C=C)([O-])[Cl:10].O>>[H:20][Cl+:10][C@@](C=C)([NH:21]CC)[O-].O 10=20;20,21=21
3123

---

[H:16][C:8](=[C:7]([H:15])[C@:1]([N:6]([H:14])[C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])([O-:2])[Cl:3])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t7\t2')
n_O > σ^*_C-Cl CCN[C@@:20](C=C)([O-:10])[Cl:21]>>CCN[C@@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CCN[C@@:20]([CH:21]=C)([O-:10])Cl>>CCN[C@:20](=[O:10])Cl.C=[CH-:21] 10=20;20,21=21
3126

---

[H:16][C:8](=[C:7]([H:15])[C@:1]([N:6]([H:14])[C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])([O-:2])[Cl:3])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t7\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCN[C@@:20](C=C)([O-:10])[Cl:21]>>CCN[C@@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-Cl [H:20][C:21](=C)[C@:22](NCC)([O-:10])[Cl:23]>>[H:20][O:10][C@@:22](=[C:21]=C)NCC.[Cl-:23] 10=20;20,21=21,22;22,23=23
3126

---

[H:16][C:8](=[C:7]([H:15])[C@:1]([N:6]([H:14])[C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])([O-:2])[Cl:3])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t5\t2')
n_O > σ^*_C-Cl CCN[C@@:20](C=C)([O-:10])[Cl:21]>>CCN[C@@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)N[C@@](C=C)([O-:10])Cl>>[H:20][O:10][C@](C=C)(N[CH-:21]C)Cl 10=20;20,21=21
3126

---

[H:16][C:8](=[C:7]([H:15])[C@:1]([N:6]([H:14])[C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])([O-:2])[Cl:3])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCN[C@@:20](C=C)([O-:10])[Cl:21]>>CCN[C@@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH2:11]CN[C@@:20](C=C)([O-])[Cl:21]>>[H:10][C@:20](C=C)(NC[CH2+:11])[O-].[Cl-:21] 10,11=10,20;20,21=21
3126

---

[H:23][C:11](=[C:10]([H:22])[C:8](=[O:9])[O:7][C:1](=[O:2])[C:6]([H:19])([H:20])[H:21])[H:24].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[N:5]([H:17])[H:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_N > π^*_C=O CC[NH2:10].C[C:20](=[O:21])OC(=O)C=C>>CC[NH2+:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
n_N > σ^*_C-O CC[NH2:10].CC(=O)[O:21][C:20](=O)C=C>>CC[NH2+:10][C:20](=O)C=C.CC(=O)[O-:21] 10=20;20,21=21
3129

---

[H:23][C:11](=[C:10]([H:22])[C:8](=[O:9])[O:7][C:1](=[O:2])[C:6]([H:19])([H:20])[H:21])[H:24].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[N:5]([H:17])[H:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t23\t2')
n_N > π^*_C=O CC[NH2:10].C[C:20](=[O:21])OC(=O)C=C>>CC[NH2+:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20]=CC(=O)OC(=O)C.CC[NH2:10]>>[H-:21].CC[NH2+:10][CH:20]=CC(=O)OC(=O)C 10=20;20,21=21
3129

---

[H:23][C:11](=[C:10]([H:22])[C:8](=[O:9])[O:7][C:1](=[O:2])[C:6]([H:19])([H:20])[H:21])[H:24].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[N:5]([H:17])[H:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('23\tsigma\t11\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[NH2:10].C[C:20](=[O:21])OC(=O)C=C>>CC[NH2+:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11]=CC(=O)O[C:20](=[O:21])C.CCN>>[H:10][C:20](C)([O-:21])OC(=O)C=[CH+:11].CCN 10,11=10,20;20,21=21
3129

---

[H:23][C:11](=[C:10]([H:22])[C:1](=[O:2])[O:9][C:7](=[O:8])[C:6]([H:19])([H:20])[H:21])[H:24].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[N:5]([H:17])[H:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t4\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[NH2:10].CC(=O)O[C:20](=[O:21])C=C>>CC[NH2+:10][C:20](C=C)([O-:21])OC(=O)C 10=20;20,21=21
σ_C-C > π^*_C=O [CH3:10][CH2:11]N.CC(=O)O[C:20](=[O:21])C=C>>CC(=O)O[C:20]([CH3:10])(C=C)[O-:21].[CH2+:11]N 10,11=10,20;20,21=21
3132

---

[H:10023][C:10011](=[C:10010]([H:10022])[C:10001](=[O:10002])[O:10009][C:10007](=[O:10008])[C:10006]([H:10019])([H:10020])[H:10021])[H:10024].[H:23][C:11](=[C:10]([H:22])[C:1](=[O:2])[O:9][C:7](=[O:8])[C:6]([H:19])([H:20])[H:21])[H:24].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[N:5]([H:17])[H:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[NH2:10].CC(=O)OC(=O)C=C.CC(=O)O[C:20](=[O:21])C=C>>CC[NH2+:10][C:20](C=C)([O-:21])OC(=O)C.CC(=O)OC(=O)C=C 10=20;20,21=21
n_O > π^*_C=O CCN.CC(=O)OC(=[O:10])C=C.CC(=O)O[C:20](=[O:21])C=C>>CCN.CC(=O)OC(=[O+:10][C:20](C=C)([O-:21])OC(=O)C)C=C 10=20;20,21=21
3133

---

[H:23][C:11](=[C:10]([H:22])[C:8](=[O:9])[O:7][C:1](=[O:2])[C:6]([H:19])([H:20])[H:21])[H:24].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[N:5]([H:17])[H:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_N > π^*_C=O CC[NH2:10].C[C:20](=[O:21])OC(=O)C=C>>CC[NH2+:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
n_N > σ^*_C-C [CH3:20][CH2:21][NH2:10].CC(=O)OC(=O)C=C>>CC(=O)OC(=O)C=C.[CH3:20][NH2+:10][CH2-:21] 10=20;20,21=21
3134

---

[H:23][C:11](=[C:10]([H:22])[C:8](=[O:9])[O:7][C:1](=[O:2])[C:6]([H:19])([H:20])[H:21])[H:24].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[N:5]([H:17])[H:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t10\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[NH2:10].C[C:20](=[O:21])OC(=O)C=C>>CC[NH2+:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
σ_C-C > π^*_C=O CCN.C[C:20](=[O:21])O[C:10](=O)[CH:11]=C>>CCN.C[C:20]1([C:10](=O)O1)[O-:21].C=[CH+:11] 10,11=10,20;20,21=21
3134

---

[H:23][C:11](=[C:10]([H:22])[C:1](=[O:2])[O:9][C:7](=[O:8])[C:6]([H:19])([H:20])[H:21])[H:24].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[N:5]([H:17])[H:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t12\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[NH2:10].CC(=O)O[C:20](=[O:21])C=C>>CC[NH2+:10][C:20](C=C)([O-:21])OC(=O)C 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10]CN.CC(=O)O[C:20](=[O:21])C=C>>[H+:11].CC(=O)O[C:20]([CH2:10]CN)(C=C)[O-:21] 10,11=10,20;20,21=21
3137

---

[H:23][C:11](=[C:10]([H:22])[C:1](=[O:2])[O:9][C:7](=[O:8])[C:6]([H:19])([H:20])[H:21])[H:24].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[N:5]([H:17])[H:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t3\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[NH2:10].CC(=O)O[C:20](=[O:21])C=C>>CC[NH2+:10][C:20](C=C)([O-:21])OC(=O)C 10=20;20,21=21
σ_C-C > π^*_C=O [CH3:11][CH2:10]N.CC(=O)O[C:20](=[O:21])C=C>>[CH3+:11].CC(=O)O[C:20]([CH2:10]N)(C=C)[O-:21] 10,11=10,20;20,21=21
3137

---

[H:23][C:11](=[C:10]([H:22])[C:1](=[O:2])[O:9][C:7](=[O:8])[C:6]([H:19])([H:20])[H:21])[H:24].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[N:5]([H:17])[H:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t19\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[NH2:10].CC(=O)O[C:20](=[O:21])C=C>>CC[NH2+:10][C:20](C=C)([O-:21])OC(=O)C 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10]C(=O)O[C:20](=[O:21])C=C.CCN>>[H+:11].CCN.C=C[C:20]1([CH2:10]C(=O)O1)[O-:21] 10,11=10,20;20,21=21
3137

---

[H:23][C:11](=[C:10]([H:22])[C:1](=[O:2])[O:9][C:7](=[O:8])[C:6]([H:19])([H:20])[H:21])[H:24].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[N:5]([H:17])[H:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[NH2:10].CC(=O)O[C:20](=[O:21])C=C>>CC[NH2+:10][C:20](C=C)([O-:21])OC(=O)C 10=20;20,21=21
π_C=O > π^*_C=O CCN.C[C:10](=[O:11])O[C:20](=[O:21])C=C>>CCN.C[C:10]1([C:20](O1)(C=C)[O-:21])[O+:11] 10,11=10,20;20,21=21
3137

---

[H:23][C:11](=[C:10]([H:22])[C:1](=[O:2])[O:9][C:7](=[O:8])[C:6]([H:19])([H:20])[H:21])[H:24].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[N:5]([H:17])[H:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t22\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[NH2:10].CC(=O)O[C:20](=[O:21])C=C>>CC[NH2+:10][C:20](C=C)([O-:21])OC(=O)C 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][C:10](=C)[C:20](=[O:21])OC(=O)C.CCN>>[H+:11].CCN.CC(=O)O[C:20](=[C:10]=C)[O-:21] 10,11=10,20;20,21=21
3137

---

[H:24][C:13](=[C:12]([H:23])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:20])([H:21])[H:22])([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19])[O-:8])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '20\tsigma\t7\t2; 6\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][CH2:21][C@@:22]([NH2+:23]CC)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[NH2:23].C=CC(=O)O[C@:22](=[CH2:21])[O-] 10=20;20,21=21,22;22,23=23
3139

---

[H:24][C:13](=[C:12]([H:23])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:20])([H:21])[H:22])([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19])[O-:8])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '23\tsigma\t12\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C:21](=C)[C:22](=O)[O:23][C@](C)([NH2+]CC)[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH2+][C@@](C)([O-:23])[O-].C=[C:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
3139

---

[H:24][C:13](=[C:12]([H:23])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:20])([H:21])[H:22])([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19])[O-:8])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t23\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](=C)C(=O)O[C@](C)([NH2+]CC)[O-].[OH2:10]>>[H-:21].CC[NH2+][C@](C)([O-])OC(=O)[C:20](=C)[OH2+:10] 10=20;20,21=21
3139

---

[H:24][C:13](=[C:12]([H:23])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:20])([H:21])[H:22])([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19])[O-:8])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tpi\t10\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
π_O=C > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])O[C:11](=[O:10])C=C.O>>[H:20][O:10][C+:11](C=C)O[C@](C)([NH:21]CC)[O-].O 10,11=10,20;20,21=21
3139

---

[H:24][C:13](=[C:12]([H:23])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:20])([H:21])[H:22])([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19])[O-:8])[H:25].[H:10026][O:10003][H:10027].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10003\tsigma\t10026\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])OC(=O)C=C.O.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])OC(=O)C=C.O 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH:20].CC[NH2+][C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H-:21].CC[NH2+][C@](C)([O-])OC(=O)C=C.[OH2+:10][OH:20] 10=20;20,21=21
3140

---

[H:10024][C:10013](=[C:10012]([H:10023])[C:10010](=[O:10011])[O:10009][C@:10006]([C:10007]([H:10020])([H:10021])[H:10022])([N+:10001]([H:10002])([H:10014])[C:10004]([H:10015])([H:10016])[C:10005]([H:10017])([H:10018])[H:10019])[O-:10008])[H:10025].[H:24][C:13](=[C:12]([H:23])[C:10](=[O:11])[O:9][C@:6]([C:7]([H:20])([H:21])[H:22])([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19])[O-:8])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])OC(=O)C=C.CC[NH2+][C@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[NH2+][C@](C)([O-])OC(=O)C=C.CC[NH:21][C@](C)([O-])OC(=O)C=C 10=20;20,21=21
σ_N-H > σ^*_H-N [H:11][NH+:10](CC)[C@](C)([O-])OC(=O)C=C.[H:20][NH+:21](CC)[C@](C)([O-])OC(=O)C=C.O>>[H+:11].[H:20][NH+:10](CC)[C@](C)([O-])OC(=O)C=C.CC[NH:21][C@](C)([O-])OC(=O)C=C.O 10,11=10,20;20,21=21
3141

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:18])([H:19])[H:20])([N:6]([H:17])[C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[O-:2])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t5\t2; 4\tsigma\t12\t2')
n_O > σ^*_C-O CCN[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CCN[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])N[C@](C)([O-:10])OC(=O)C=C>>[H-:23].[H:20][O:10][C@@](C)(N[CH:21]=[CH2:22])OC(=O)C=C 10=20;20,21=21,22;22,23=23
3142

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:18])([H:19])[H:20])([N:6]([H:17])[C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[O-:2])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t4\t2; 5\tsigma\t6\t2')
n_O > σ^*_C-O CCN[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CCN[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][CH2:21][CH2:22][NH:23][C@](C)([O-:10])OC(=O)C=C>>[H:20][O:10][C@@](C)([NH-:23])OC(=O)C=C.[CH2:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
3142

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:18])([H:19])[H:20])([N:6]([H:17])[C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[O-:2])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_C-O CCN[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CCN[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_N-C CC[NH:20][C@:21](C)([O-:10])OC(=O)C=C>>CC[NH:20][O:10][C@@-:21](C)OC(=O)C=C 10=20;20,21=21
3142

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:18])([H:19])[H:20])([N:6]([H:17])[C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[O-:2])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t5\t2; 6\tsigma\t1\t2')
n_O > σ^*_C-O CCN[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CCN[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_N-C [H:20][CH:21](C)[NH:22][C@:23](C)([O-:10])OC(=O)C=C>>[H:20][O:10][C@@-:23](C)OC(=O)C=C.C[CH:21]=[NH:22] 10=20;20,21=21,22;22,23=23
3142

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:18])([H:19])[H:20])([N:6]([H:17])[C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[O-:2])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CCN[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CCN[C@:20](C)([O-])[O:21][C:10](=O)[CH:11]=C>>CCN[C@:20](C)([C:10](=O)[O-:21])[O-].C=[CH+:11] 10,11=10,20;20,21=21
3142

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:18])([H:19])[H:20])([N:6]([H:17])[C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[O-:2])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CCN[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
π_O=C > σ^*_C-O CCN[C@:20](C)([O-])[O:21][C:11](=[O:10])C=C>>CCN[C@@:20](C)([O-])[O:10][C+:11](C=C)[O-:21] 10,11=10,20;20,21=21
3142

---

[H:10][C:3](=[C:4]([H:12])[C:6](=[O:7])[O-:2])[H:11].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](=C)C(=O)[O-:10].[OH3+]>>[H-:21].C=[C:20]1C(=O)[O:10]1.[OH3+] 10=20;20,21=21
3145

---

[H:10][C:3](=[C:4]([H:12])[C:6](=[O:7])[O-:2])[H:11].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t10\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.[OH2:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH:10]=CC(=O)[O-].[H:20][OH2+:21]>>[H+:11].[H:20][CH:10]=CC(=O)[O-].[OH2:21] 10,11=10,20;20,21=21
3145

---

[H:10][C:3](=[C:4]([H:12])[C:6](=[O:7])[O-:2])[H:11].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.[OH2:21] 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][OH2+:21].[CH2:11]=[CH:10]C(=O)[O-]>>[H:20][CH:10]([CH2+:11])C(=O)[O-].[OH2:21] 10,11=10,20;20,21=21
3145

---

[H:10][C:3](=[C:4]([H:12])[C:6](=[O:7])[O-:2])[H:11].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsigma\t6\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.[OH2:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].C=C[C:11](=O)[O-:10]>>[H:20][O-:10].C=C[C+:11]=O.[OH2:21] 10,11=10,20;20,21=21
3145

---

[H:11][C:7](=[C:6]([H:10])[C:1](=[O:2])[O:3][H:4])[H:12].[H:13][C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[N:5]([H:18])[H:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('18\tsigma\t5\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-O [H:20][O:21]C(=O)C=C.CC[NH2:10]>>[H:20][NH2+:10]CC.C=CC(=O)[O-:21] 10=20;20,21=21
σ_H-N > σ^*_H-O [H:10][NH:11]CC.[H:20][O:21]C(=O)C=C>>[H:20][H:10].CC[NH+:11].C=CC(=O)[O-:21] 10,11=10,20;20,21=21
3148

---

[H:10][C:3](=[C:4]([H:12])[C:6](=[O:7])[O-:2])[H:11].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tpi\t4\t2; 6\tpi\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.[OH2:21] 10=20;20,21=21
n_O > π^*_C=C > π^*_C=O [CH2:20]=[CH:21][C:22](=[O:23])[O-:10].[OH3+]>>[CH2:20]1[CH:21]=[C:22]([O:10]1)[O-:23].[OH3+] 10=20;20,21=21,22;22,23=23
3151

---

[H:10][C:3](=[C:4]([H:12])[C:6](=[O:7])[O-:2])[H:11].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t10\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CC(=O)[O-:10]>>[H:20][O:10]C(=O)C=C.[OH2:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH:10]=CC(=O)[O-].[H:20][OH2+:21]>>[H+:11].[H:20][CH:10]=CC(=O)[O-].[OH2:21] 10,11=10,20;20,21=21
3151

---

[H:24][C:13](=[C:12]([H:23])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:20])([H:21])[H:22])([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19])[O-:8])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '23\tsigma\t12\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C:21](=C)[C:22](=O)[O:23][C@@](C)([NH2+]CC)[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH2+][C@](C)([O-:23])[O-].C=[C:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
3154

---

[H:24][C:13](=[C:12]([H:23])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:20])([H:21])[H:22])([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19])[O-:8])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tpi\t10\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C)([O-])OC(=O)C=C 10=20;20,21=21
n_O > π^*_O=C CC[NH2+][C@@](C)([O-])O[C:21](=[O:20])C=C.[OH2:10]>>CC[NH2+][C@@](C)([O-])O[C-:21](C=C)[O:20][OH2+:10] 10=20;20,21=21
3154

---

[H:24][C:13](=[C:12]([H:23])[C:10](=[O:11])[O:9][C@@:6]([C:7]([H:20])([H:21])[H:22])([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19])[O-:8])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t9\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])OC(=O)C=C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C)([O-])OC(=O)C=C 10=20;20,21=21
σ_C-O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])[O:11][C:10](=O)C=C.O>>[H:20][C:10](=O)C=C.CC[NH:21][C@@](C)([O-])[O+:11].O 10,11=10,20;20,21=21
3154

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:18])([H:19])[H:20])([N:6]([H:17])[C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[O-:2])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t18\t2')
n_O > σ^*_C-O CCN[C@@:20](C)([O-:10])[O:21]C(=O)C=C>>CCN[C@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@](NCC)([O-:10])OC(=O)C=C>>[H-:21].CCN[C@]1([CH2:20][O:10]1)OC(=O)C=C 10=20;20,21=21
3157

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:18])([H:19])[H:20])([N:6]([H:17])[C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[O-:2])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t8\t2')
n_O > σ^*_C-O CCN[C@@:20](C)([O-:10])[O:21]C(=O)C=C>>CCN[C@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCN[C@@](C)([O-:10])O[C:21](=O)[CH:20]=C>>CCN[C@@](C)([O:10][CH:20]=C)O[C-:21]=O 10=20;20,21=21
3157

---

[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:18])([H:19])[H:20])([N:6]([H:17])[C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[O-:2])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@@:20](C)([O-:10])[O:21]C(=O)C=C>>CCN[C@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10][C@:20](NCC)([O-])[O:21]C(=O)C=C>>[H+:11].CCN[C@:20](=[CH2:10])[O-].C=CC(=O)[O-:21] 10,11=10,20;20,21=21
3157

---

[H:10022][C:10011](=[C:10010]([H:10021])[C:10008](=[O:10009])[O:10003][C@@:10001]([C:10007]([H:10018])([H:10019])[H:10020])([N:10006]([H:10017])[C:10005]([H:10015])([H:10016])[C:10004]([H:10012])([H:10013])[H:10014])[O-:10002])[H:10023].[H:22][C:11](=[C:10]([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:18])([H:19])[H:20])([N:6]([H:17])[C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[O-:2])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@@](C)([O-])OC(=O)C=C.CCN[C@@:20](C)([O-:10])[O:21]C(=O)C=C>>CCN[C@:20](=[O:10])C.CCN[C@@](C)([O-])OC(=O)C=C.C=CC(=O)[O-:21] 10=20;20,21=21
σ_C-N > σ^*_C-O CC[NH:11][C@@:10](C)([O-])OC(=O)C=C.CCN[C@@:20](C)([O-])[O:21]C(=O)C=C>>CC[NH+:11].CCN[C@@:20](C)([C@:10](C)([O-])OC(=O)C=C)[O-].C=CC(=O)[O-:21] 10,11=10,20;20,21=21
3159

---

[H:21][C:8](=[C:7]([H:20])[C@@:6]([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19])([O-:9])[O:10][C:11](=[O:12])[C:13]([H:23])([H:24])[H:25])[H:22].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '17\tsigma\t5\t2; 4\tsigma\t15\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])[NH2+][C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H-:23].[H:20][OH2+:10].CC(=O)O[C@](C=C)([NH2+][CH:22]=[CH2:21])[O-] 10=20;20,21=21,22;22,23=23
3160

---

[H:21][C:8](=[C:7]([H:20])[C@@:6]([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19])([O-:9])[O:10][C:11](=[O:12])[C:13]([H:23])([H:24])[H:25])[H:22].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 6\tsigma\t9\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-O [H:20][NH+:21](CC)[C@:22](C=C)([O-:23])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH+:21]=[C@:22](C=C)OC(=O)C.[O-2:23] 10=20;20,21=21,22;22,23=23
3160

---

[H:21][C:8](=[C:7]([H:20])[C@@:6]([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19])([O-:9])[O:10][C:11](=[O:12])[C:13]([H:23])([H:24])[H:25])[H:22].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tpi\t7\t2; 6\tsigma\t9\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
σ_C-O > π_C=C > σ^*_H-N [H:20][NH+:21](CC)[C@:12]([CH:11]=[CH2:10])([O-:13])OC(=O)C.O>>[H:20][CH2:10][CH:11]=[C@@:12]([NH:21]CC)OC(=O)C.O.[O:13] 10,11=10,20;12,13=11,12;20,21=21
3160

---

[H:21][C:8](=[C:7]([H:20])[C@@:6]([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19])([O-:9])[O:10][C:11](=[O:12])[C:13]([H:23])([H:24])[H:25])[H:22].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('12\tpi\t11\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
π_O=C > σ^*_H-N [H:20][NH+:21](CC)[C@](C=C)([O-])O[C:11](=[O:10])C.O>>[H:20][O:10][C+:11](C)O[C@](C=C)([NH:21]CC)[O-].O 10,11=10,20;20,21=21
3160

---

[H:10021][C:10008](=[C:10007]([H:10020])[C@@:10006]([N+:10001]([H:10002])([H:10014])[C:10004]([H:10015])([H:10016])[C:10005]([H:10017])([H:10018])[H:10019])([O-:10009])[O:10010][C:10011](=[O:10012])[C:10013]([H:10023])([H:10024])[H:10025])[H:10022].[H:21][C:8](=[C:7]([H:20])[C@@:6]([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19])([O-:9])[O:10][C:11](=[O:12])[C:13]([H:23])([H:24])[H:25])[H:22].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C=C)([O-])OC(=O)C.CC[NH2+][C@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH2+][C@](C=C)([O-])OC(=O)C.CC[NH:21][C@](C=C)([O-])OC(=O)C 10=20;20,21=21
σ_H-N > σ^*_H-N [H:10][NH+:11](CC)[C@](C=C)([O-])OC(=O)C.[H:20][NH+:21](CC)[C@](C=C)([O-])OC(=O)C.O>>[H:10][H:20].CC[NH:21][C@](C=C)([O-])OC(=O)C.CC[NH+2:11][C@](C=C)([O-])OC(=O)C.O 10,11=10,20;20,21=21
3162

---

[H:19][C:8](=[C:7]([H:18])[C@@:1]([N:6]([H:17])[C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:21])([H:22])[H:23])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t12\t2')
n_O > σ^*_C-O CCN[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CCN[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CN[C@](C=C)([O-:10])OC(=O)C>>[H-:21].CC(=O)O[C@@]1(NC[CH2:20][O:10]1)C=C 10=20;20,21=21
3163

---

[H:19][C:8](=[C:7]([H:18])[C@@:1]([N:6]([H:17])[C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:21])([H:22])[H:23])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CCN[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-O CCN[C@:22]([CH:21]=[CH2:20])([O-:10])[O:23]C(=O)C>>CCN[C@:22]1=[CH:21][CH2:20][O:10]1.CC(=O)[O-:23] 10=20;20,21=21,22;22,23=23
3163

---

[H:19][C:8](=[C:7]([H:18])[C@@:1]([N:6]([H:17])[C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:21])([H:22])[H:23])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CCN[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
π_C=C > σ^*_C-O CCN[C@:20]([CH:11]=[CH2:10])([O-])[O:21]C(=O)C>>CCN[C@:20]1([CH2:10][CH+:11]1)[O-].CC(=O)[O-:21] 10,11=10,20;20,21=21
3163

---

[H:19][C:8](=[C:7]([H:18])[C@@:1]([N:6]([H:17])[C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:21])([H:22])[H:23])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CCN[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CCN[C@:20](C=C)([O-])[O:21][C:11](=O)[CH3:10]>>CCN[C@@:20]([CH3:10])(C=C)[O-].[C+:11](=O)[O-:21] 10,11=10,20;20,21=21
3163

---

[H:10019][C:10008](=[C:10007]([H:10018])[C@@:10001]([N:10006]([H:10017])[C:10005]([H:10015])([H:10016])[C:10004]([H:10012])([H:10013])[H:10014])([O-:10002])[O:10003][C:10009](=[O:10010])[C:10011]([H:10021])([H:10022])[H:10023])[H:10020].[H:19][C:8](=[C:7]([H:18])[C@@:1]([N:6]([H:17])[C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:21])([H:22])[H:23])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10009\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@](C=C)([O-])OC(=O)C.CCN[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CCN[C@:20](=[O:10])C=C.CCN[C@](C=C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O CCN[C@](C=C)([O-])[O:10][C:11](=O)C.CCN[C@:20](C=C)([O-])[O:21]C(=O)C>>CCN[C@](C=C)([O-])[O:10][C@@:20](C=C)(NCC)[O-].C[C+:11]=O.CC(=O)[O-:21] 10,11=10,20;20,21=21
3165

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t6\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][OH2+:21].C[C:10](=[O:11])[O-]>>[H:20][C:10](C)([O-])[O+:11].[OH2:21] 10,11=10,20;20,21=21
3166

---

[H:9][C:6]([H:10])([H:11])[C:1](=[O:2])[O:3][H:4].[H:12][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[N:5]([H:17])[H:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O:21]C(=O)C.CC[NH2:10]>>[H:20][NH2+:10]CC.CC(=O)[O-:21] 10=20;20,21=21
n_N > σ^*_O-H [H:21][O:20]C(=O)C.CC[NH2:10]>>[H-:21].CC[NH2+:10][O:20]C(=O)C 10=20;20,21=21
3169

---

[H:10009][C:10006]([H:10010])([H:10011])[C:10001](=[O:10002])[O:10003][H:10004].[H:9][C:6]([H:10])([H:11])[C:1](=[O:2])[O:3][H:4].[H:12][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[N:5]([H:17])[H:18]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-O [H:20][O:21]C(=O)C.CC[NH2:10].CC(=O)O>>[H:20][NH2+:10]CC.CC(=O)O.CC(=O)[O-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O:11]C(=O)C.[H:20][O:21]C(=O)C.CCN>>[H:10][H:20].CCN.CC(=O)[O-:21].CC(=O)[O+:11] 10,11=10,20;20,21=21
3171

---

[H:21][C:8](=[C:7]([H:20])[C@:6]([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19])([O-:9])[O:10][C:11](=[O:12])[C:13]([H:23])([H:24])[H:25])[H:22].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tpi\t7\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > π^*_C=C CC[NH2+][C@@]([CH:21]=[CH2:20])([O-])OC(=O)C.[OH2:10]>>CC[NH2+][C@@]([CH-:21][CH2:20][OH2+:10])([O-])OC(=O)C 10=20;20,21=21
3175

---

[H:21][C:8](=[C:7]([H:20])[C@:6]([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19])([O-:9])[O:10][C:11](=[O:12])[C:13]([H:23])([H:24])[H:25])[H:22].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t11\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C CC[NH2+][C@@](C=C)([O-])O[C:21](=O)[CH3:20].[OH2:10]>>CC[NH2+][C@@](C=C)([O-])O[C-:21]=O.[CH3:20][OH2+:10] 10=20;20,21=21
3175

---

[H:21][C:8](=[C:7]([H:20])[C@:6]([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19])([O-:9])[O:10][C:11](=[O:12])[C:13]([H:23])([H:24])[H:25])[H:22].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '20\tsigma\t7\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21](=C)[C@]([NH2+]CC)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH2+][C@@]([C-:21]=C)([O-])OC(=O)C 10=20;20,21=21
3175

---

[H:21][C:8](=[C:7]([H:20])[C@:6]([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19])([O-:9])[O:10][C:11](=[O:12])[C:13]([H:23])([H:24])[H:25])[H:22].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]([CH2:10][CH3:11])[C@@](C=C)([O-])OC(=O)C.O>>[H:20][CH2:10][NH:21][C@@](C=C)([O-])OC(=O)C.[CH3+:11].O 10,11=10,20;20,21=21
3175

---

[H:21][C:8](=[C:7]([H:20])[C@:6]([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19])([O-:9])[O:10][C:11](=[O:12])[C:13]([H:23])([H:24])[H:25])[H:22].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]([CH2:11][CH3:10])[C@@](C=C)([O-])OC(=O)C.O>>[H:20][CH3:10].CC(=O)O[C@@](C=C)([NH:21][CH2+:11])[O-].O 10,11=10,20;20,21=21
3175

---

[H:10021][C:10008](=[C:10007]([H:10020])[C@:10006]([N+:10001]([H:10002])([H:10014])[C:10004]([H:10015])([H:10016])[C:10005]([H:10017])([H:10018])[H:10019])([O-:10009])[O:10010][C:10011](=[O:10012])[C:10013]([H:10023])([H:10024])[H:10025])[H:10022].[H:21][C:8](=[C:7]([H:20])[C@:6]([N+:1]([H:2])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[H:19])([O-:9])[O:10][C:11](=[O:12])[C:13]([H:23])([H:24])[H:25])[H:22].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10006\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C=C)([O-])OC(=O)C.CC[NH2+][C@@](C=C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC[NH2+][C@@](C=C)([O-])OC(=O)C.CC[NH:21][C@@](C=C)([O-])OC(=O)C 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH+:21](CC)[C@@](C=C)([O-])OC(=O)C.CC[NH2+:10][C@@:11](C=C)([O-])OC(=O)C.O>>[H:20][NH2+:10]CC.CC[NH:21][C@@](C=C)([O-])OC(=O)C.CC(=O)O[C@+:11](C=C)[O-].O 10,11=10,20;20,21=21
3177

---

[H:19][C:8](=[C:7]([H:18])[C@:1]([N:6]([H:17])[C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:21])([H:22])[H:23])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t9\t2')
n_O > σ^*_C-O CCN[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CCN[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-C CCN[C@@](C=C)([O-:10])[O:20][C:21](=O)C>>CCN[C@]1([O:10][O:20]1)C=C.C[C-:21]=O 10=20;20,21=21
3178

---

[H:19][C:8](=[C:7]([H:18])[C@:1]([N:6]([H:17])[C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:21])([H:22])[H:23])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tpi\t9\t2; 11\tsigma\t21\t2')
n_O > σ^*_C-O CCN[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CCN[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])O[C@@](C=C)(NCC)[O-:10]>>[H-:23].CCN[C@@]1(O[C:21](=[CH2:22])[O:20][O:10]1)C=C 10=20;20,21=21,22;22,23=23
3178

---

[H:19][C:8](=[C:7]([H:18])[C@:1]([N:6]([H:17])[C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:21])([H:22])[H:23])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t7\t2')
n_O > σ^*_C-O CCN[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CCN[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21](=C)[C@](NCC)([O-:10])OC(=O)C>>[H:20][O:10][C@]([C-:21]=C)(NCC)OC(=O)C 10=20;20,21=21
3178

---

[H:21][C:4](=[C:3]([H:20])[C:1](=[O:2])[O:9][C:8]([H:17])([H:18])[H:19])[H:22].[H:10010][C:10005]([H:10011])([H:10012])[C:10006]([H:10013])([H:10014])[N:10007]([H:10015])[H:10016].[H:10][C:5]([H:11])([H:12])[C:6]([H:13])([H:14])[N:7]([H:15])[H:16]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '10013\tsigma\t10006\t2; 10007\tsigma\t10015\t2')
n_N > π^*_C=C > π^*_C=O CCN.CC[NH2:10].CO[C:22](=[O:23])[CH:21]=[CH2:20]>>CCN.CC[NH2+:10][CH2:20][CH:21]=[C:22]([O-:23])OC 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_N-H [H:20][CH:21](C)[NH:22][H:23].CC[NH2:10].COC(=O)C=C>>[H-:23].[H:20][NH2+:10]CC.C[CH:21]=[NH:22].COC(=O)C=C 10=20;20,21=21,22;22,23=23
3182

---

[H:20]/[C:7](=[C:8](/[O-:9])\[O:10][C:11]([H:21])([H:22])[H:23])/[C:6]([H:18])([H:19])[N+:1]([H:2])([H:12])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:24][O:3][H:25]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t11\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(\[O-])/OC.[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(\[O-])/OC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]O/C(=C/C[NH2+]CC)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH2+]C/C=C(\[O-])/O[CH2-:21] 10=20;20,21=21
3184

---

[H:20]/[C:7](=[C:8](/[O-:9])\[O:10][C:11]([H:21])([H:22])[H:23])/[C:6]([H:18])([H:19])[N+:1]([H:2])([H:12])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[H:17].[H:24][O:3][H:25]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('18\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(\[O-])/OC.[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(\[O-])/OC 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH:11](/C=C(\[O-])/OC)[NH+:21]([H:20])CC.O>>[H:10][H:20].CC[NH:21][CH+:11]/C=C(\[O-])/OC.O 10,11=10,20;20,21=21
3184

---

[H:22]/[C:4](=[C:3](/[O-:2])\[O:10][C:11]([H:23])([H:24])[H:25])/[C:9]([H:20])([H:21])[N:8]([H:19])[C:7]([H:17])([H:18])[C:6]([H:14])([H:15])[H:16].[H:1][O+:5]([H:12])[H:13]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '7\tsigma\t17\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CNCC)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20](C)NC/[CH:10]=[C:11](\[O-:12])/OC.[OH3+]>>[H-:21].C[CH:20]1[CH:10](CN1)[C:11](=[O:12])OC.[OH3+] 10,11=10,20;12=11;20,21=21
3187

---

[H:22]/[C:4](=[C:3](/[O-:2])\[O:10][C:11]([H:23])([H:24])[H:25])/[C:9]([H:20])([H:21])[N:8]([H:19])[C:7]([H:17])([H:18])[C:6]([H:14])([H:15])[H:16].[H:1][O+:5]([H:12])[H:13]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tsigma\t6\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CNCC)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:11][CH2:10]NC/C=C(\[O-])/OC>>[H:20][CH2:10]NC/C=C(\[O-])/OC.[CH3+:11].[OH2:21] 10,11=10,20;20,21=21
3187

---

[H:22]/[C:4](=[C:3](/[O-:2])\[O:10][C:11]([H:23])([H:24])[H:25])/[C:9]([H:20])([H:21])[N:8]([H:19])[C:7]([H:17])([H:18])[C:6]([H:14])([H:15])[H:16].[H:1][O+:5]([H:12])[H:13]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsigma\t3\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CNCC)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].CCNC/C=[C:11](\[O-:10])/OC>>[H:20][O-:10].CCNC/C=[C+:11]\OC.[OH2:21] 10,11=10,20;20,21=21
3187

---

[H:22]/[C:4](=[C:3](/[O-:2])\[O:10][C:11]([H:23])([H:24])[H:25])/[C:9]([H:20])([H:21])[N:8]([H:19])[C:7]([H:17])([H:18])[C:6]([H:14])([H:15])[H:16].[H:1][O+:5]([H:12])[H:13]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('20\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CNCC)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](/C=C(\[O-])/OC)NCC.[H:20][OH2+:21]>>[H:10][H:20].CCN[CH+:11]/C=C(\[O-])/OC.[OH2:21] 10,11=10,20;20,21=21
3187

---

[H:10022]/[C:10004](=[C:10003](/[O-:10002])\[O:10010][C:10011]([H:10023])([H:10024])[H:10025])/[C:10009]([H:10020])([H:10021])[N:10008]([H:10019])[C:10007]([H:10017])([H:10018])[C:10006]([H:10014])([H:10015])[H:10016].[H:22]/[C:4](=[C:3](/[O-:2])\[O:10][C:11]([H:23])([H:24])[H:25])/[C:9]([H:20])([H:21])[N:8]([H:19])[C:7]([H:17])([H:18])[C:6]([H:14])([H:15])[H:16].[H:1][O+:5]([H:12])[H:13]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10003\tpi\t10004\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/C=C(\[O-])/OC.CCNC/[CH:10]=[C:11](\[O-:12])/OC>>[H:20][CH:10](CNCC)[C:11](=[O:12])OC.CCNC/C=C(\[O-])/OC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C CCNC/[CH:21]=[C:20](\[O-])/OC.CCNC/[CH:10]=[C:11](\[O-:12])/OC.[OH3+]>>CCNC[CH-:21][C:20]([CH:10](CNCC)[C:11](=[O:12])OC)([O-])OC.[OH3+] 10,11=10,20;12=11;20,21=21
3188

---

[H:31][C:4](=[C:3]([H:30])[C:1](=[O:2])[N:10]([C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22])[C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[H:29])[H:32].[H:13][C:5]([H:14])([H:15])[C:6]([H:16])([H:17])[N:7]([H:18])[H:19]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t30\t2')
n_N > π^*_C=C > π^*_C=O CC[NH2:10].CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[C:22](N(CC)CC)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_O=C > σ^*_C-H [H:23][C:22](=C)[C:21](=[O:20])N(CC)CC.CC[NH2:10]>>[H-:23].CC[NH2+:10][O:20][C:21](=[C:22]=C)N(CC)CC 10=20;20,21=21,22;22,23=23
3190

---

[H:31][C:4](=[C:3]([H:30])[C:1](=[O:2])[N:10]([C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22])[C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[H:29])[H:32].[H:13][C:5]([H:14])([H:15])[C:6]([H:16])([H:17])[N:7]([H:18])[H:19]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t18\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π^*_C=C > π^*_C=O CC[NH2:10].CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[C:22](N(CC)CC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_N-H > π^*_C=C > π^*_C=O [H:11][NH:10]CC.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>[H+:11].CC[NH:10][CH2:20][CH:21]=[C:22](N(CC)CC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
3190

---

[H:31][C:4](=[C:3]([H:30])[C:1](=[O:2])[N:10]([C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22])[C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[H:29])[H:32].[H:13][C:5]([H:14])([H:15])[C:6]([H:16])([H:17])[N:7]([H:18])[H:19]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t5\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π^*_C=C > π^*_C=O CC[NH2:10].CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[C:22](N(CC)CC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > π^*_C=C > π^*_C=O [H:10][CH2:11]CN.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>[H:10][CH2:20][CH:21]=[C:22](N(CC)CC)[O-:23].[CH2+:11]CN 10,11=10,20;20,21=21,22;22,23=23
3190

---

[H:10031][C:10004](=[C:10003]([H:10030])[C:10001](=[O:10002])[N:10010]([C:10009]([H:10023])([H:10024])[C:10008]([H:10020])([H:10021])[H:10022])[C:10011]([H:10025])([H:10026])[C:10012]([H:10027])([H:10028])[H:10029])[H:10032].[H:31][C:4](=[C:3]([H:30])[C:1](=[O:2])[N:10]([C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22])[C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[H:29])[H:32].[H:13][C:5]([H:14])([H:15])[C:6]([H:16])([H:17])[N:7]([H:18])[H:19]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10030\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π^*_C=C > π^*_C=O CC[NH2:10].CCN(CC)C(=O)C=C.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[C:22](N(CC)CC)[O-:23].CCN(CC)C(=O)C=C 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > π^*_C=C > π^*_C=O [H:13][C:12](=C)[C:11](=[O:10])N(CC)CC.CCN.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>[H+:13].CCN.CCN(CC)[C:22](=[CH:21][CH2:20][O:10][C:11](=[C:12]=C)N(CC)CC)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
3192

---

[H:10031][C:10004](=[C:10003]([H:10030])[C:10001](=[O:10002])[N:10010]([C:10009]([H:10023])([H:10024])[C:10008]([H:10020])([H:10021])[H:10022])[C:10011]([H:10025])([H:10026])[C:10012]([H:10027])([H:10028])[H:10029])[H:10032].[H:31][C:4](=[C:3]([H:30])[C:1](=[O:2])[N:10]([C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22])[C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[H:29])[H:32].[H:13][C:5]([H:14])([H:15])[C:6]([H:16])([H:17])[N:7]([H:18])[H:19]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π^*_C=C > π^*_C=O CC[NH2:10].CCN(CC)C(=O)C=C.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[C:22](N(CC)CC)[O-:23].CCN(CC)C(=O)C=C 10=20;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=O CCN.CCN(CC)[C:11](=O)[CH:10]=C.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>CCN.CCN(CC)[C+:11]=O.CCN(CC)[C:22](=[CH:21][CH2:20][CH:10]=C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
3192

---

[H:23]/[C:7](=[C:8](\[N:9]([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])/[O-:14])/[C:6]([H:21])([H:22])[N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[H:20].[H:34][O:3][H:35]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t4\t2; 1\tsigma\t2\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(/N(CC)CC)\[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(/N(CC)CC)\[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_N-H [H:20][CH:21](C)[NH+:22]([H:23])C/C=C(/N(CC)CC)\[O-].[OH2:10]>>[H-:23].[H:20][OH2+:10].CCN(CC)/C(=C/C[NH+:22]=[CH:21]C)/[O-] 10=20;20,21=21,22;22,23=23
3193

---

[H:23]/[C:7](=[C:8](\[N:9]([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])/[O-:14])/[C:6]([H:21])([H:22])[N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[H:20].[H:34][O:3][H:35]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(/N(CC)CC)\[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(/N(CC)CC)\[O-] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-N CC[NH2+:23][CH2:22]/[CH:21]=[C:20](/N(CC)CC)\[O-].[OH2:10]>>CC[NH2:23].CCN(CC)[C:20]([CH:21]=[CH2:22])([OH2+:10])[O-] 10=20;20,21=21,22;22,23=23
3193

---

[H:23]/[C:7](=[C:8](\[N:9]([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])/[O-:14])/[C:6]([H:21])([H:22])[N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[H:20].[H:34][O:3][H:35]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t21\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(/N(CC)CC)\[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(/N(CC)CC)\[O-] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](/C=C(/N(CC)CC)\[O-])[NH2+]CC.[OH2:10]>>[H-:21].CC[NH2+][CH:20](/C=C(/N(CC)CC)\[O-])[OH2+:10] 10=20;20,21=21
3193

---

[H:23]/[C:7](=[C:8](\[N:9]([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])/[O-:14])/[C:6]([H:21])([H:22])[N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[H:20].[H:34][O:3][H:35]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t23\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(/N(CC)CC)\[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(/N(CC)CC)\[O-] 10=20;20,21=21
n_O > σ^*_C-H [H:21]/[C:20](=C(\N(CC)CC)/[O-])/C[NH2+]CC.[OH2:10]>>[H-:21].CC[NH2+]C/[C:20](=C(/N(CC)CC)\[O-])/[OH2+:10] 10=20;20,21=21
3193

---

[H:23]/[C:7](=[C:8](\[N:9]([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])/[O-:14])/[C:6]([H:21])([H:22])[N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[H:20].[H:34][O:3][H:35]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tpi\t7\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(/N(CC)CC)\[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(/N(CC)CC)\[O-] 10=20;20,21=21
n_O > π^*_C=C CC[NH2+]C/[CH:21]=[C:20](/N(CC)CC)\[O-].[OH2:10]>>CC[NH2+]C[CH-:21][C:20](N(CC)CC)([OH2+:10])[O-] 10=20;20,21=21
3193

---

[H:23]/[C:7](=[C:8](\[N:9]([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])/[O-:14])/[C:6]([H:21])([H:22])[N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[H:20].[H:34][O:3][H:35]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(/N(CC)CC)\[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(/N(CC)CC)\[O-] 10=20;20,21=21
n_O > σ^*_C-N CC[NH2+]C/C=[C:20](/[N:21](CC)CC)\[O-].[OH2:10]>>CC[NH2+]C/C=[C:20](\[OH2+:10])/[O-].CC[N-:21]CC 10=20;20,21=21
3193

---

[H:23]/[C:7](=[C:8](\[N:9]([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])/[O-:14])/[C:6]([H:21])([H:22])[N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[H:20].[H:34][O:3][H:35]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(/N(CC)CC)\[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(/N(CC)CC)\[O-] 10=20;20,21=21
n_O > σ^*_N-C CC[NH2+]C/C=[C:21](/[N:20](CC)CC)\[O-].[OH2:10]>>CC[NH2+]C/C=[C-:21]/[O-].CC[N:20](CC)[OH2+:10] 10=20;20,21=21
3193

---

[H:23]/[C:7](=[C:8](\[N:9]([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])/[O-:14])/[C:6]([H:21])([H:22])[N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[H:20].[H:34][O:3][H:35]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tpi\t8\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(/N(CC)CC)\[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(/N(CC)CC)\[O-] 10=20;20,21=21
n_O > π^*_C=C > σ^*_N-C CC[NH2+]C/[CH:20]=[C:21](/[N:22]([CH2:23]C)CC)\[O-].[OH2:10]>>C[CH2-:23].CC[NH2+]C[CH:20]([C:21](=[N:22]CC)[O-])[OH2+:10] 10=20;20,21=21,22;22,23=23
3193

---

[H:23]/[C:7](=[C:8](\[N:9]([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])/[O-:14])/[C:6]([H:21])([H:22])[N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[H:20].[H:34][O:3][H:35]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(/N(CC)CC)\[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(/N(CC)CC)\[O-] 10=20;20,21=21
n_O > σ^*_C-N CC[NH2+]C/C=C(/[N:21]([CH2:20]C)CC)\[O-].[OH2:10]>>CC[NH2+]C/C=C(/[N-:21]CC)\[O-].C[CH2:20][OH2+:10] 10=20;20,21=21
3193

---

[H:23]/[C:7](=[C:8](\[N:9]([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])/[O-:14])/[C:6]([H:21])([H:22])[N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[H:20].[H:34][O:3][H:35]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(/N(CC)CC)\[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(/N(CC)CC)\[O-] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]([CH2:11][CH3:10])C/C=C(/N(CC)CC)\[O-].O>>[H:20][CH3:10].CCN(CC)/C(=C/C[NH:21][CH2+:11])/[O-].O 10,11=10,20;20,21=21
3193

---

[H:23]/[C:7](=[C:8](\[N:9]([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])/[O-:14])/[C:6]([H:21])([H:22])[N+:1]([H:2])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[H:20].[H:34][O:3][H:35]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('16\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(/N(CC)CC)\[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(/N(CC)CC)\[O-] 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH:11](C)[NH+:21]([H:20])C/C=C(/N(CC)CC)\[O-].O>>[H:20][H:10].CCN(CC)/C(=C/C[NH:21][CH+:11]C)/[O-].O 10,11=10,20;20,21=21
3193

---

[H:25]/[C:4](=[C:3](\[N:10]([C:11]([H:26])([H:27])[C:12]([H:28])([H:29])[H:30])[C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[H:35])/[O-:2])/[C:9]([H:23])([H:24])[N:8]([H:22])[C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19].[H:1][O+:5]([H:15])[H:16]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/[CH:10]=[C:11](/N(CC)CC)\[O-:12]>>[H:20][CH:10](CNCC)[C:11](=[O:12])N(CC)CC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-N C[CH2:20][NH:21]C/[CH:10]=[C:11](/N(CC)CC)\[O-:12].[OH3+]>>C[CH2:20][CH:10](C[NH-:21])[C:11](=[O:12])N(CC)CC.[OH3+] 10,11=10,20;12=11;20,21=21
3196

---

[H:25]/[C:4](=[C:3](\[N:10]([C:11]([H:26])([H:27])[C:12]([H:28])([H:29])[H:30])[C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[H:35])/[O-:2])/[C:9]([H:23])([H:24])[N:8]([H:22])[C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19].[H:1][O+:5]([H:15])[H:16]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '23\tsigma\t9\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/[CH:10]=[C:11](/N(CC)CC)\[O-:12]>>[H:20][CH:10](CNCC)[C:11](=[O:12])N(CC)CC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21](/[CH:10]=[C:11](/N(CC)CC)\[O-:12])NCC.[OH3+]>>[H:20][CH:10]([CH-:21]NCC)[C:11](=[O:12])N(CC)CC.[OH3+] 10,11=10,20;12=11;20,21=21
3196

---

[H:25]/[C:4](=[C:3](\[N:10]([C:11]([H:26])([H:27])[C:12]([H:28])([H:29])[H:30])[C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[H:35])/[O-:2])/[C:9]([H:23])([H:24])[N:8]([H:22])[C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19].[H:1][O+:5]([H:15])[H:16]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/[CH:10]=[C:11](/N(CC)CC)\[O-:12]>>[H:20][CH:10](CNCC)[C:11](=[O:12])N(CC)CC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_N-C > σ^*_H-O [H:20][OH2+:21].CC[NH:10][CH2:11]/C=C(/N(CC)CC)\[O-]>>[H:20][NH:10]CC.CCN(CC)/C(=C/[CH2+:11])/[O-].[OH2:21] 10,11=10,20;20,21=21
3196

---

[H:25]/[C:4](=[C:3](\[N:10]([C:11]([H:26])([H:27])[C:12]([H:28])([H:29])[H:30])[C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[H:35])/[O-:2])/[C:9]([H:23])([H:24])[N:8]([H:22])[C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19].[H:10001][O+:10005]([H:10015])[H:10016].[H:1][O+:5]([H:15])[H:16]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/[CH:10]=[C:11](/N(CC)CC)\[O-:12].[OH3+]>>[H:20][CH:10](CNCC)[C:11](=[O:12])N(CC)CC.[OH3+].[OH2:21] 10,11=10,20;12=11;20,21=21
σ_H-O > σ^*_H-O [H:10][OH2+:11].[H:20][OH2+:21].CCNC/C=C(/N(CC)CC)\[O-]>>[H:10][H:20].CCNC/C=C(/N(CC)CC)\[O-].[OH2:21].[OH2+2:11] 10,11=10,20;20,21=21
3198

---

[H:25][C:4](=[C:3]([H:24])[C:1](=[O:2])[N:10]([H:23])[C:9]([H:21])([H:22])[C:8]([H:18])([H:19])[H:20])[H:26].[H:11][C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[N:7]([H:16])[H:17]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_N > π^*_C=C > π^*_C=O CC[NH2:10].CCN[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[C:22](NCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC[NH2:10].CCN[C:20](=O)[CH:21]=C>>CC[NH2+:10][C:20](=O)NCC.C=[CH-:21] 10=20;20,21=21
3199

---

[H:25][C:4](=[C:3]([H:24])[C:1](=[O:2])[N:10]([H:23])[C:9]([H:21])([H:22])[C:8]([H:18])([H:19])[H:20])[H:26].[H:11][C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[N:7]([H:16])[H:17]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '14\tsigma\t6\t2')
n_N > π^*_C=C > π^*_C=O CC[NH2:10].CCN[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[C:22](NCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH:21](C)[NH2:10].CCNC(=O)C=C>>[H:20][NH2+:10][CH-:21]C.CCNC(=O)C=C 10=20;20,21=21
3199

---

[H:25][C:4](=[C:3]([H:24])[C:1](=[O:2])[N:10]([H:23])[C:9]([H:21])([H:22])[C:8]([H:18])([H:19])[H:20])[H:26].[H:11][C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[N:7]([H:16])[H:17]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t14\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π^*_C=C > π^*_C=O CC[NH2:10].CCN[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[C:22](NCC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π^*_C=C > π^*_C=O [H:11][CH:10](C)N.CCN[C:22](=[O:23])[CH:21]=[CH2:20]>>[H+:11].CCN[C:22](=[CH:21][CH2:20][CH:10](C)N)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
3199

---

[H:21]/[C:7](=[C:8](\[N:9]([H:22])[C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[H:27])/[O-:12])/[C:6]([H:19])([H:20])[N+:1]([H:2])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18].[H:28][O:3][H:29]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tsigma\t4\t2; 1\tsigma\t6\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(/NCC)\[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(/NCC)\[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_N-C [H:20][CH:21](C)[NH2+:22][CH2:23]/C=C(/NCC)\[O-].[OH2:10]>>[H:20][OH2+:10].CCN/C(=C/[CH2-:23])/[O-].C[CH:21]=[NH2+:22] 10=20;20,21=21,22;22,23=23
3202

---

[H:21]/[C:7](=[C:8](\[N:9]([H:22])[C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[H:27])/[O-:12])/[C:6]([H:19])([H:20])[N+:1]([H:2])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18].[H:28][O:3][H:29]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '25\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(/NCC)\[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(/NCC)\[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][CH2:21][CH2:22][NH:23]/C(=C/C[NH2+]CC)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH2+]C/C=C(/[NH-:23])\[O-].[CH2:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
3202

---

[H:21]/[C:7](=[C:8](\[N:9]([H:22])[C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[H:27])/[O-:12])/[C:6]([H:19])([H:20])[N+:1]([H:2])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18].[H:28][O:3][H:29]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t23\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(/NCC)\[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(/NCC)\[O-] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)N/C(=C/C[NH2+]CC)/[O-].[OH2:10]>>[H-:21].CC[NH2+]C/C=C(/N[CH:20](C)[OH2+:10])\[O-] 10=20;20,21=21
3202

---

[H:21]/[C:7](=[C:8](\[N:9]([H:22])[C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[H:27])/[O-:12])/[C:6]([H:19])([H:20])[N+:1]([H:2])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18].[H:28][O:3][H:29]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t10\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(/NCC)\[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(/NCC)\[O-] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21](CC)C/C=C(/N[CH2:11][CH3:10])\[O-].O>>[H:20][CH3:10].CC[NH:21]C/C=C(/N[CH2+:11])\[O-].O 10,11=10,20;20,21=21
3202

---

[H:21]/[C:7](=[C:8](\[N:9]([H:22])[C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[H:27])/[O-:12])/[C:6]([H:19])([H:20])[N+:1]([H:2])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[H:18].[H:28][O:3][H:29]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('16\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(/NCC)\[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(/NCC)\[O-] 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH2:11]C[NH+:21]([H:20])C/C=C(/NCC)\[O-].O>>[H:20][H:10].CCN/C(=C/C[NH:21]C[CH2+:11])/[O-].O 10,11=10,20;20,21=21
3202

---

[H:23]/[C:4](=[C:3](\[N:10]([H:24])[C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[H:29])/[O-:2])/[C:9]([H:21])([H:22])[N:8]([H:20])[C:7]([H:18])([H:19])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '24\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/[CH:10]=[C:11](/NCC)\[O-:12]>>[H:20][CH:10](CNCC)[C:11](=[O:12])NCC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-N > σ^*_C-C [H:20][N:21]([CH2:22][CH3:23])/[C:11](=[CH:10]/CNCC)/[O-:12].[OH3+]>>[H:20][CH:10](CNCC)[C:11](=[O:12])[N:21]=[CH2:22].[CH3-:23].[OH3+] 10,11=10,20;12=11;20,21=21,22;22,23=23
3205

---

[H:23]/[C:4](=[C:3](\[N:10]([H:24])[C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[H:29])/[O-:2])/[C:9]([H:21])([H:22])[N:8]([H:20])[C:7]([H:18])([H:19])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tsigma\t6\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/[CH:10]=[C:11](/NCC)\[O-:12]>>[H:20][CH:10](CNCC)[C:11](=[O:12])NCC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:11][CH2:10]NC/C=C(/NCC)\[O-]>>[H:20][CH2:10]NC/C=C(/NCC)\[O-].[CH3+:11].[OH2:21] 10,11=10,20;20,21=21
3205

---

[H:23]/[C:4](=[C:3](\[N:10]([H:24])[C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[H:29])/[O-:2])/[C:9]([H:21])([H:22])[N:8]([H:20])[C:7]([H:18])([H:19])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('11\tsigma\t12\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/[CH:10]=[C:11](/NCC)\[O-:12]>>[H:20][CH:10](CNCC)[C:11](=[O:12])NCC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CCNC/C=C(/N[CH2:10][CH3:11])\[O-]>>[H:20][CH2:10]N/C(=C/CNCC)/[O-].[CH3+:11].[OH2:21] 10,11=10,20;20,21=21
3205

---

[H:23]/[C:4](=[C:3](\[N:10]([H:24])[C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[H:29])/[O-:2])/[C:9]([H:21])([H:22])[N:8]([H:20])[C:7]([H:18])([H:19])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('20\tsigma\t8\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/[CH:10]=[C:11](/NCC)\[O-:12]>>[H:20][CH:10](CNCC)[C:11](=[O:12])NCC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_H-N > σ^*_H-O [H:10][N:11](CC)C/C=C(/NCC)\[O-].[H:20][OH2+:21]>>[H:10][H:20].CCN/C(=C/C[N+:11]CC)/[O-].[OH2:21] 10,11=10,20;20,21=21
3205

---

[H:10023]/[C:10004](=[C:10003](\[N:10010]([H:10024])[C:10011]([H:10025])([H:10026])[C:10012]([H:10027])([H:10028])[H:10029])/[O-:10002])/[C:10009]([H:10021])([H:10022])[N:10008]([H:10020])[C:10007]([H:10018])([H:10019])[C:10006]([H:10015])([H:10016])[H:10017].[H:23]/[C:4](=[C:3](\[N:10]([H:24])[C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[H:29])/[O-:2])/[C:9]([H:21])([H:22])[N:8]([H:20])[C:7]([H:18])([H:19])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10023\tsigma\t10004\t2; 10003\tsigma\t10002\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/C=C(/NCC)\[O-].CCNC/[CH:10]=[C:11](/NCC)\[O-:12]>>[H:20][CH:10](CNCC)[C:11](=[O:12])NCC.CCNC/C=C(/NCC)\[O-].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20]/[C:21](=[C:22](\NCC)/[O-:23])/CNCC.CCNC/[CH:10]=[C:11](/NCC)\[O-:12].[OH3+]>>[H:20][CH:10](CNCC)[C:11](=[O:12])NCC.CCNC[C:21]#[C:22]NCC.[OH3+].[O-2:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
3206

---

[H:10023]/[C:10004](=[C:10003](\[N:10010]([H:10024])[C:10011]([H:10025])([H:10026])[C:10012]([H:10027])([H:10028])[H:10029])/[O-:10002])/[C:10009]([H:10021])([H:10022])[N:10008]([H:10020])[C:10007]([H:10018])([H:10019])[C:10006]([H:10015])([H:10016])[H:10017].[H:23]/[C:4](=[C:3](\[N:10]([H:24])[C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[H:29])/[O-:2])/[C:9]([H:21])([H:22])[N:8]([H:20])[C:7]([H:18])([H:19])[C:6]([H:15])([H:16])[H:17].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10024\tsigma\t10010\t2; 10003\tsigma\t10002\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/C=C(/NCC)\[O-].CCNC/[CH:10]=[C:11](/NCC)\[O-:12]>>[H:20][CH:10](CNCC)[C:11](=[O:12])NCC.CCNC/C=C(/NCC)\[O-].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-N > σ^*_C-O [H:20][N:21](CC)/[C:22](=C/CNCC)/[O-:23].CCNC/[CH:10]=[C:11](/NCC)\[O-:12].[OH3+]>>[H:20][CH:10](CNCC)[C:11](=[O:12])NCC.CCNCC=[C:22]=[N:21]CC.[OH3+].[O-2:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
3206

---

[H:10016][C:10004](=[C:10003]([H:10018])[C:10001](=[O:10002])[N:10008]([H:10019])[H:10020])[H:10017].[H:16][C:4](=[C:3]([H:18])[C:1](=[O:2])[N:8]([H:19])[H:20])[H:17].[H:9][C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[N:7]([H:14])[H:15]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10004\tpi\t10003\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π^*_C=C > π^*_C=O CC[NH2:10].C=CC(=O)N.[CH2:20]=[CH:21][C:22](=[O:23])N>>CC[NH2+:10][CH2:20][CH:21]=[C:22](N)[O-:23].C=CC(=O)N 10=20;20,21=21,22;22,23=23
π_C=C > π^*_C=C > π^*_C=O CCN.[CH2:10]=[CH:11]C(=O)N.[CH2:20]=[CH:21][C:22](=[O:23])N>>CCN.[CH2:20]([CH2:10][CH+:11]C(=O)N)[CH:21]=[C:22](N)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
3210

---

[H:10016][C:10004](=[C:10003]([H:10018])[C:10001](=[O:10002])[N:10008]([H:10019])[H:10020])[H:10017].[H:16][C:4](=[C:3]([H:18])[C:1](=[O:2])[N:8]([H:19])[H:20])[H:17].[H:9][C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[N:7]([H:14])[H:15]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tpi\t10004\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π^*_C=C > π^*_C=O CC[NH2:10].C=CC(=O)N.[CH2:20]=[CH:21][C:22](=[O:23])N>>CC[NH2+:10][CH2:20][CH:21]=[C:22](N)[O-:23].C=CC(=O)N 10=20;20,21=21,22;22,23=23
π_C=C > π_O=C > π^*_C=C > π^*_C=O CCN.[CH2:13]=[CH:12][C:11](=[O:10])N.[CH2:20]=[CH:21][C:22](=[O:23])N>>CCN.[CH2+:13][CH:12]=[C:11](N)[O:10][CH2:20][CH:21]=[C:22](N)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
3210

---

[H:19]/[C:7](=[C:8](/[N:9]([H:20])[H:21])\[O-:10])/[C:6]([H:17])([H:18])[N+:1]([H:2])([H:11])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[H:16].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tsigma\t5\t2; 4\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(\N)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(\N)/[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][CH2:21][CH2:22][NH2+:23]C/C=C(\N)/[O-].[OH2:10]>>[H:20][OH2+:10].[CH2:22]=[CH2:21].C(/C=C(\N)/[O-])[NH2:23] 10=20;20,21=21,22;22,23=23
3211

---

[H:19]/[C:7](=[C:8](/[N:9]([H:20])[H:21])\[O-:10])/[C:6]([H:17])([H:18])[N+:1]([H:2])([H:11])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[H:16].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '19\tsigma\t7\t2; 8\tsigma\t10\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(\N)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(\N)/[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20]/[C:21](=[C:22](/N)\[O-:23])/C[NH2+]CC.[OH2:10]>>[H:20][OH2+:10].CC[NH2+]C[C:21]#[C:22]N.[O-2:23] 10=20;20,21=21,22;22,23=23
3211

---

[H:19]/[C:7](=[C:8](/[N:9]([H:20])[H:21])\[O-:10])/[C:6]([H:17])([H:18])[N+:1]([H:2])([H:11])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[H:16].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(\N)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(\N)/[O-] 10=20;20,21=21
n_O > σ^*_N-C CC[NH2+]C/C=[C:21](\[NH2:20])/[O-].[OH2:10]>>CC[NH2+]C/C=[C-:21]\[O-].[NH2:20][OH2+:10] 10=20;20,21=21
3211

---

[H:19]/[C:7](=[C:8](/[N:9]([H:20])[H:21])\[O-:10])/[C:6]([H:17])([H:18])[N+:1]([H:2])([H:11])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[H:16].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(\N)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(\N)/[O-] 10=20;20,21=21
σ_C-H > σ^*_H-N [H:11][CH:10](C)[NH+:21]([H:20])C/C=C(\N)/[O-].O>>[H+:11].[H:20][CH:10](C)[NH:21]C/C=C(\N)/[O-].O 10,11=10,20;20,21=21
3211

---

[H:19]/[C:7](=[C:8](/[N:9]([H:20])[H:21])\[O-:10])/[C:6]([H:17])([H:18])[N+:1]([H:2])([H:11])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[H:16].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(\N)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(\N)/[O-] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21](CC)[CH2:11]/[CH:10]=C(\N)/[O-].O>>[H]/[C:10](=C(\N)/[O-])/[H:20].CC[NH:21][CH2+:11].O 10,11=10,20;20,21=21
3211

---

[H:19]/[C:7](=[C:8](/[N:9]([H:20])[H:21])\[O-:10])/[C:6]([H:17])([H:18])[N+:1]([H:2])([H:11])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[H:16].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(\N)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(\N)/[O-] 10=20;20,21=21
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(\N)/[O-:10].O>>[H:20][O:10]/C(=C/C[NH:21]CC)/N.O 10=20;20,21=21
3211

---

[H:19]/[C:7](=[C:8](/[N:9]([H:20])[H:21])\[O-:10])/[C:6]([H:17])([H:18])[N+:1]([H:2])([H:11])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[H:16].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('20\tsigma\t9\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C/C=C(\N)/[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH:21]C/C=C(\N)/[O-] 10=20;20,21=21
σ_H-N > σ^*_H-N [H:10][NH:11]/C(=C\C[NH+:21]([H:20])CC)/[O-].O>>[H:10][H:20].CC[NH:21]C/C=C(\[NH+:11])/[O-].O 10,11=10,20;20,21=21
3211

---

[H:21]/[C:4](=[C:3](/[N:10]([H:22])[H:23])\[O-:2])/[C:9]([H:19])([H:20])[N:8]([H:18])[C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('9\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/[CH:10]=[C:11](\N)/[O-:12]>>[H:20][CH:10](CNCC)[C:11](=[O:12])N.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CCN[CH2:10]/[CH:11]=C(\N)/[O-]>>[H]/[C+:11]=C(\N)/[O-].[H:20][CH2:10]NCC.[OH2:21] 10,11=10,20;20,21=21
3214

---

[H:21]/[C:4](=[C:3](/[N:10]([H:22])[H:23])\[O-:2])/[C:9]([H:19])([H:20])[N:8]([H:18])[C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tpi\t4\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/[CH:10]=[C:11](\N)/[O-:12]>>[H:20][CH:10](CNCC)[C:11](=[O:12])N.[OH2:21] 10,11=10,20;12=11;20,21=21
π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/[CH:11]=[C:10](\N)/[O-]>>[H:20][C:10]([CH+:11]CNCC)(N)[O-].[OH2:21] 10,11=10,20;20,21=21
3214

---

[H:21]/[C:4](=[C:3](/[N:10]([H:22])[H:23])\[O-:2])/[C:9]([H:19])([H:20])[N:8]([H:18])[C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('21\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/[CH:10]=[C:11](\N)/[O-:12]>>[H:20][CH:10](CNCC)[C:11](=[O:12])N.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10]/[C:11](=C(/N)\[O-])/CNCC.[H:20][OH2+:21]>>[H:10][H:20].CCNC/[C+:11]=C(\N)/[O-].[OH2:21] 10,11=10,20;20,21=21
3214

---

[H:10021]/[C:10004](=[C:10003](/[N:10010]([H:10022])[H:10023])\[O-:10002])/[C:10009]([H:10019])([H:10020])[N:10008]([H:10018])[C:10007]([H:10016])([H:10017])[C:10006]([H:10013])([H:10014])[H:10015].[H:21]/[C:4](=[C:3](/[N:10]([H:22])[H:23])\[O-:2])/[C:9]([H:19])([H:20])[N:8]([H:18])[C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10022\tsigma\t10010\t2; 10003\tpi\t10004\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/C=C(\N)/[O-].CCNC/[CH:10]=[C:11](\N)/[O-:12]>>[H:20][CH:10](CNCC)[C:11](=[O:12])N.CCNC/C=C(\N)/[O-].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-N > π^*_C=C [H:20][NH:21]/[C:22](=[CH:23]\CNCC)/[O-].CCNC/[CH:10]=[C:11](\N)/[O-:12].[OH3+]>>[H:20][CH:10](CNCC)[C:11](=[O:12])N.CCNC[CH-:23][C:22](=[NH:21])[O-].[OH3+] 10,11=10,20;12=11;20,21=21,22;22,23=23
3215

---

[H:21][C:4](=[C:3]([H:20])/[C:1](=[N:2]/[C:8]([H:16])([H:17])[H:18])/[H:19])[H:22].[H:9][C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[N:7]([H:14])[H:15]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '8\tsigma\t16\t2')
n_N > π^*_C=C > π^*_C=N CC[NH2:10].C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[CH:22][N-:23]C 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][CH2:20]/N=C/C=C.CC[NH2:10]>>[H-:21].CC[NH2+:10][CH2:20]/N=C/C=C 10=20;20,21=21
3217

---

[H:21][C:4](=[C:3]([H:20])/[C:1](=[N:2]/[C:8]([H:16])([H:17])[H:18])/[H:19])[H:22].[H:9][C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[N:7]([H:14])[H:15]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '19\tsigma\t1\t2; 2\tsigma\t8\t2')
n_N > π^*_C=C > π^*_C=N CC[NH2:10].C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[CH:22][N-:23]C 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_N-C [H:20]/[C:21](=[N:22]\[CH3:23])/C=C.CC[NH2:10]>>[H:20][NH2+:10]CC.[CH3-:23].C=C[C:21]#[N:22] 10=20;20,21=21,22;22,23=23
3217

---

[H:21][C:4](=[C:3]([H:20])/[C:1](=[N:2]/[C:8]([H:16])([H:17])[H:18])/[H:19])[H:22].[H:9][C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[N:7]([H:14])[H:15]
('7\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t16\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π^*_C=C > π^*_C=N CC[NH2:10].C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[CH:22][N-:23]C 10=20;20,21=21,22;22,23=23
σ_C-H > π^*_C=C > π^*_C=N [H:11][CH2:10]/[N:23]=[CH:22]/[CH:21]=[CH2:20].CCN>>[H+:11].CCN.[CH2:20]1[CH2:10][N-:23][CH:22]=[CH:21]1 10,11=10,20;20,21=21,22;22,23=23
3217

---

[H:21]/[C:4](=[C:3](/[H:22])\[N-:2][C:10]([H:23])([H:24])[H:25])/[C:9]([H:19])([H:20])[N:8]([H:18])[C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('13\tsigma\t6\t2', '1\tsigma\t5\t2')
n_N > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/[CH:10]=[CH:11]/[N-:12]C>>[H:20][CH:10](CNCC)[CH:11]=[N:12]C.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]CNC/C=C/[N-]C.[H:20][OH2+:21]>>[H:10][H:20].C[N-]/C=C/CNC[CH2+:11].[OH2:21] 10,11=10,20;20,21=21
3223

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:4](=[C:3]([H:31])[C:1](=[O:2])[H:32])[H:30]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '20\tsigma\t10\t2; 9\tsigma\t8\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:20]=[CH:21][CH:22]=[O:23]>>[Li][Cu+:11]c1ccccc1.C1=CC=[C:10](C=C1)[CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)[Cu:11]([Li])[C:10]2=CC=CC=C2.C=CC=O>>[H:20][C:10]1=CC=CC=C1.[Li][Cu+:11][c-:23]1[cH]cc[c:21][cH:22]1.C=CC=O 10,11=10,20;20,21=21,22;22,23=23
3226

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:4](=[C:3]([H:31])[C:1](=[O:2])[H:32])[H:30]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '9\tsigma\t19\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:20]=[CH:21][CH:22]=[O:23]>>[Li][Cu+:11]c1ccccc1.C1=CC=[C:10](C=C1)[CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > σ^*_C-H [H:21][c:20]1ccccc1[Cu:11]([Li])[C:10]2=CC=CC=C2.C=CC=O>>[H-:21].[Li][Cu+:11]c1cccc[c:20]1[C:10]2=CC=CC=C2.C=CC=O 10,11=10,20;20,21=21
3226

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:4](=[C:3]([H:31])[C:1](=[O:2])[H:32])[H:30]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '11\tsigma\t21\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:20]=[CH:21][CH:22]=[O:23]>>[Li][Cu+:11]c1ccccc1.C1=CC=[C:10](C=C1)[CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > σ^*_C-H [H:21][c:20]1ccc(cc1)[Cu:11]([Li])[C:10]2=CC=CC=C2.C=CC=O>>[H-:21].[Li][Cu+:11]c1cc[c:20](cc1)[C:10]2=CC=CC=C2.C=CC=O 10,11=10,20;20,21=21
3226

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:4](=[C:3]([H:31])[C:1](=[O:2])[H:32])[H:30]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '11\tpi\t12\t2; 13\tpi\t8\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:20]=[CH:21][CH:22]=[O:23]>>[Li][Cu+:11]c1ccccc1.C1=CC=[C:10](C=C1)[CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > π^*_C-C > π^*_C-C [Li][Cu:11]([c:23]1[cH:22][cH:21][cH:20]cc1)[C:10]2=CC=CC=C2.C=CC=O>>[Li][Cu+:11][c-:23]=cc=[cH:20][C:10]1=CC=CC=C1.[cH:21]=[cH:22].C=CC=O 10,11=10,20;20,21=21,22;22,23=23
3226

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:4](=[C:3]([H:31])[C:1](=[O:2])[H:32])[H:30]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '24\tsigma\t14\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:20]=[CH:21][CH:22]=[O:23]>>[Li][Cu+:11]c1ccccc1.C1=CC=[C:10](C=C1)[CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > σ^*_H-C [H:20][C:21]1=CC=CC=[C:10]1[Cu:11]([Li])c2ccccc2.C=CC=O>>[H:20][C:10]1=CC=CC=[C-:21]1.[Li][Cu+:11]c1ccccc1.C=CC=O 10,11=10,20;20,21=21
3226

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:4](=[C:3]([H:31])[C:1](=[O:2])[H:32])[H:30]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t10\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:20]=[CH:21][CH:22]=[O:23]>>[Li][Cu+:11]c1ccccc1.C1=CC=[C:10](C=C1)[CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C:C > π^*_C=C > π^*_C=O [Li][Cu](c1cc[cH:10][cH:11]c1)C2=CC=CC=C2.[CH2:20]=[CH:21][CH:22]=[O:23]>>[Li][Cu](c1cc[cH:10]([cH+:11]c1)[CH2:20][CH:21]=[CH:22][O-:23])C2=CC=CC=C2 10,11=10,20;20,21=21,22;22,23=23
3226

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:4](=[C:3]([H:31])[C:1](=[O:2])[H:32])[H:30]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('18\tpi\t5\t2; 14\tsigma\t24\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:20]=[CH:21][CH:22]=[O:23]>>[Li][Cu+:11]c1ccccc1.C1=CC=[C:10](C=C1)[CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-H > π_C=C > π^*_C=C > π^*_C=O [H:13][C:12]1=CC=C[CH:10]=[C:11]1[Cu]([Li])c2ccccc2.[CH2:20]=[CH:21][CH:22]=[O:23]>>[H+:13].[Li][Cu](c1ccccc1)[C:11]2=[C:12]=CC=C[CH:10]2[CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
3226

---

[H:10021][c:10011]1[c:10012]([c:10013]([c:10008]([c:10009]([c:10010]1[H:10020])[H:10019])[Cu:10006]([Li:10007])[C:10005]2=[C:10018]([C:10017](=[C:10016]([C:10015](=[C:10014]2[H:10024])[H:10025])[H:10026])[H:10027])[H:10028])[H:10023])[H:10022].[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:4](=[C:3]([H:31])[C:1](=[O:2])[H:32])[H:30]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '10024\tsigma\t10014\t2; 10005\tsigma\t10006\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu](c1ccccc1)C2=CC=CC=C2.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:20]=[CH:21][CH:22]=[O:23]>>[Li][Cu+:11]c1ccccc1.[Li][Cu](c1ccccc1)C2=CC=CC=C2.C1=CC=[C:10](C=C1)[CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > σ^*_H-C > σ^*_C-Cu [H:20][C:21]1=CC=CC=[C:22]1[Cu:23]([Li])c2ccccc2.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C=CC=O>>[H:20][C:10]1=CC=CC=C1.[Li][Cu-:23]c1ccccc1.[Li][Cu+:11]c1ccccc1.C=CC=O.C1=CC=[C:21]=[C:22]=C1 10,11=10,20;20,21=21,22;22,23=23
3227

---

[H:15][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:16])[H:17])[C:12]([H:20])([H:21])/[C:4](=[C:3](\[H:23])/[O-:2])/[H:22])[H:18])[H:19].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C/[CH:10]=[CH:11]/[O-:12]>>[H:20][CH:10](Cc1ccccc1)[CH:11]=[O:12].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C:C [cH:21]1ccc(c[cH:20]1)C/[CH:10]=[CH:11]/[O-:12].[OH3+]>>[cH-:21]1ccc2c[cH:20]1[CH:10](C2)[CH:11]=[O:12].[OH3+] 10,11=10,20;12=11;20,21=21
3229

---

[H:15][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:16])[H:17])[C:12]([H:20])([H:21])/[C:4](=[C:3](\[H:23])/[O-:2])/[H:22])[H:18])[H:19].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '11\tpi\t6\t2; 7\tsigma\t16\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C/[CH:10]=[CH:11]/[O-:12]>>[H:20][CH:10](Cc1ccccc1)[CH:11]=[O:12].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][cH:20]cc(c1)C/[CH:10]=[CH:11]/[O-:12].[OH3+]>>[H-:23].[cH:21]=[c:22]c=c1c[cH:20][CH:10](C1)[CH:11]=[O:12].[OH3+] 10,11=10,20;12=11;20,21=21,22;22,23=23
3229

---

[H:15][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:16])[H:17])[C:12]([H:20])([H:21])/[C:4](=[C:3](\[H:23])/[O-:2])/[H:22])[H:18])[H:19].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C/[CH:10]=[CH:11]/[O-:12]>>[H:20][CH:10](Cc1ccccc1)[CH:11]=[O:12].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C:C c1[cH:21][cH:20]c(cc1)C/[CH:10]=[CH:11]/[O-:12].[OH3+]>>[cH-:21]1cccc2[cH:20]1[CH:10](C2)[CH:11]=[O:12].[OH3+] 10,11=10,20;12=11;20,21=21
3229

---

[H:15][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:16])[H:17])[C:12]([H:20])([H:21])/[C:4](=[C:3](\[H:23])/[O-:2])/[H:22])[H:18])[H:19].[H:1][O+:5]([H:13])[H:14]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('12\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C/[CH:10]=[CH:11]/[O-:12]>>[H:20][CH:10](Cc1ccccc1)[CH:11]=[O:12].[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[CH2:10]/[CH:11]=C/[O-]>>[H]/[C+:11]=C/[O-].[H:20][CH2:10]c1ccccc1.[OH2:21] 10,11=10,20;20,21=21
3229

---

[H:22][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:21])[H:20])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:34][C:4](=[C:3]([H:33])[C:1](=[O:2])[C:19]([H:30])([H:31])[H:32])[H:35]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '11\tsigma\t10\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C[C:22](=[O:23])[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.C[C:22](=[CH:21][CH2:20][C:10]1=CC=CC=C1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > σ^*_C:C [Li][Cu:11](c1cc[cH:20][cH:21]c1)[C:10]2=CC=CC=C2.CC(=O)C=C>>[Li][Cu+:11]c1c[cH-:21][cH:20](cc1)[C:10]2=CC=CC=C2.CC(=O)C=C 10,11=10,20;20,21=21
3232

---

[H:22][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:21])[H:20])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:34][C:4](=[C:3]([H:33])[C:1](=[O:2])[C:19]([H:30])([H:31])[H:32])[H:35]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '3\tsigma\t1\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C[C:22](=[O:23])[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.C[C:22](=[CH:21][CH2:20][C:10]1=CC=CC=C1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > σ^*_C-C [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C[C:21](=O)[CH:20]=C>>[Li][Cu+:11]c1ccccc1.C[C-:21]=O.C=[CH:20][C:10]1=CC=CC=C1 10,11=10,20;20,21=21
3232

---

[H:22][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:21])[H:20])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:34][C:4](=[C:3]([H:33])[C:1](=[O:2])[C:19]([H:30])([H:31])[H:32])[H:35]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10\tpi\t9\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C[C:22](=[O:23])[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.C[C:22](=[CH:21][CH2:20][C:10]1=CC=CC=C1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
π_C-C > π^*_C=C > π^*_C=O [Li][Cu](c1ccc[cH:10][cH:11]1)C2=CC=CC=C2.C[C:22](=[O:23])[CH:21]=[CH2:20]>>[Li][Cu](C1=CC=CC=C1)c(=[cH+:11])c=cc=[cH:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
3232

---

[H:24][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:23])[H:22])[C:7]([H:20])([H:21])/[C:4](=[C:3](\[C:6]([H:16])([H:17])[H:18])/[O-:2])/[H:19])[H:26])[H:25].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '7\tsigma\t20\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].C/[C:11](=[CH:10]\Cc1ccccc1)/[O-:12]>>[H:20][CH:10](Cc1ccccc1)[C:11](=[O:12])C.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20](/[CH:10]=[C:11](\C)/[O-:12])c1ccccc1.[OH3+]>>[H-:21].C[C:11](=[O:12])[CH:10]=[CH:20]c1ccccc1.[OH3+] 10,11=10,20;12=11;20,21=21
3235

---

[H:24][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:23])[H:22])[C:7]([H:20])([H:21])/[C:4](=[C:3](\[C:6]([H:16])([H:17])[H:18])/[O-:2])/[H:19])[H:26])[H:25].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '20\tsigma\t7\t2; 8\tpi\t13\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].C/[C:11](=[CH:10]\Cc1ccccc1)/[O-:12]>>[H:20][CH:10](Cc1ccccc1)[C:11](=[O:12])C.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C-C [H:20][CH:21](/[CH:10]=[C:11](\C)/[O-:12])[c:22]1[cH:23]cccc1.[OH3+]>>[H:20][CH:10]([CH:21]=[c:22]=cc=cc=[cH-:23])[C:11](=[O:12])C.[OH3+] 10,11=10,20;12=11;20,21=21,22;22,23=23
3235

---

[H:24][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:23])[H:22])[C:7]([H:20])([H:21])/[C:4](=[C:3](\[C:6]([H:16])([H:17])[H:18])/[O-:2])/[H:19])[H:26])[H:25].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '13\tpi\t8\t2; 9\tpi\t10\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].C/[C:11](=[CH:10]\Cc1ccccc1)/[O-:12]>>[H:20][CH:10](Cc1ccccc1)[C:11](=[O:12])C.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C > π^*_C-C C/[C:11](=[CH:10]\C[c:21]1[cH:20]cc[cH:23][cH:22]1)/[O-:12].[OH3+]>>[cH-:23]=cc=[cH:20][CH:10](C[c:21]=[cH:22])[C:11](=[O:12])C.[OH3+] 10,11=10,20;12=11;20,21=21,22;22,23=23
3235

---

[H:24][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:23])[H:22])[C:7]([H:20])([H:21])/[C:4](=[C:3](\[C:6]([H:16])([H:17])[H:18])/[O-:2])/[H:19])[H:26])[H:25].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '22\tsigma\t9\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].C/[C:11](=[CH:10]\Cc1ccccc1)/[O-:12]>>[H:20][CH:10](Cc1ccccc1)[C:11](=[O:12])C.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][c:21]1ccccc1C/[CH:10]=[C:11](\C)/[O-:12].[OH3+]>>[H:20][CH:10](Cc1cccc[c-:21]1)[C:11](=[O:12])C.[OH3+] 10,11=10,20;12=11;20,21=21
3235

---

[H:24][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:23])[H:22])[C:7]([H:20])([H:21])/[C:4](=[C:3](\[C:6]([H:16])([H:17])[H:18])/[O-:2])/[H:19])[H:26])[H:25].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('13\tpi\t8\t2; 7\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].C/[C:11](=[CH:10]\Cc1ccccc1)/[O-:12]>>[H:20][CH:10](Cc1ccccc1)[C:11](=[O:12])C.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][OH2+:21].C/C(=[CH:13]\[CH2:12][c:11]1[cH:10]cccc1)/[O-]>>[H]/[C+:13]=C(\C)/[O-].[H:20][cH:10]=cc=cc=[c:11]=[CH2:12].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
3235

---

[H:24][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:23])[H:22])[C:7]([H:20])([H:21])/[C:4](=[C:3](\[C:6]([H:16])([H:17])[H:18])/[O-:2])/[H:19])[H:26])[H:25].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('24\tsigma\t11\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].C/[C:11](=[CH:10]\Cc1ccccc1)/[O-:12]>>[H:20][CH:10](Cc1ccccc1)[C:11](=[O:12])C.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1ccc(cc1)C/C=C(\C)/[O-].[H:20][OH2+:21]>>[H:10][H:20].C/C(=C\Cc1cc[c+:11]cc1)/[O-].[OH2:21] 10,11=10,20;20,21=21
3235

---

[H:24][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:23])[H:22])[C:7]([H:20])([H:21])/[C:4](=[C:3](\[C:6]([H:16])([H:17])[H:18])/[O-:2])/[H:19])[H:26])[H:25].[H:10001][O+:10005]([H:10014])[H:10015].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsigma\t10001\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].C/[C:11](=[CH:10]\Cc1ccccc1)/[O-:12].[OH3+]>>[H:20][CH:10](Cc1ccccc1)[C:11](=[O:12])C.[OH3+].[OH2:21] 10,11=10,20;12=11;20,21=21
σ_O-H > σ^*_H-O [H:11][OH2+:10].[H:20][OH2+:21].C/C(=C\Cc1ccccc1)/[O-]>>[H+:11].[H:20][OH2+:10].C/C(=C\Cc1ccccc1)/[O-].[OH2:21] 10,11=10,20;20,21=21
3237

---

[H:24][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:23])[H:22])[C:7]([H:20])([H:21])/[C:4](=[C:3](\[C:6]([H:16])([H:17])[H:18])/[O-:2])/[H:19])[H:26])[H:25].[H:10001][O+:10005]([H:10014])[H:10015].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].C/[C:11](=[CH:10]\Cc1ccccc1)/[O-:12].[OH3+]>>[H:20][CH:10](Cc1ccccc1)[C:11](=[O:12])C.[OH3+].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].C/C(=C\Cc1ccccc1)/[O-].[OH3+:10]>>[H:20][OH3+2:10].C/C(=C\Cc1ccccc1)/[O-].[OH2:21] 10=20;20,21=21
3237

---

[H:22][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:21])[H:20])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:30][C:17](=[C:18]([H:32])[C:1](=[O:2])[Cl:19])[H:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10\tpi\t9\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C=C[C:20](=[O:21])Cl>>[Li][Cu+:11]c1ccccc1.C=C[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-Cu > π^*_C-C [Li][Cu:11](c1c[cH:20][cH:21]cc1)[C:10]2=CC=CC=C2.C=CC(=O)Cl>>[Li][Cu+:11]c(=cc=[cH-:21])c=[cH:20][C:10]1=CC=CC=C1.C=CC(=O)Cl 10,11=10,20;20,21=21
3238

---

[H:22][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:21])[H:20])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:30][C:17](=[C:18]([H:32])[C:1](=[O:2])[Cl:19])[H:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10\tsigma\t11\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C=C[C:20](=[O:21])Cl>>[Li][Cu+:11]c1ccccc1.C=C[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-Cu > σ^*_C:C [Li][Cu:11](c1[cH:21][cH:20]ccc1)[C:10]2=CC=CC=C2.C=CC(=O)Cl>>[Li][Cu+:11]c1[cH-:21][cH:20](ccc1)[C:10]2=CC=CC=C2.C=CC(=O)Cl 10,11=10,20;20,21=21
3238

---

[H:22][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:21])[H:20])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:30][C:17](=[C:18]([H:32])[C:1](=[O:2])[Cl:19])[H:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '18\tpi\t17\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C=C[C:20](=[O:21])Cl>>[Li][Cu+:11]c1ccccc1.C=C[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-Cu > π^*_C=C [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:21]=[CH:20]C(=O)Cl>>[Li][Cu+:11]c1ccccc1.[CH2-:21][CH:20]([C:10]1=CC=CC=C1)C(=O)Cl 10,11=10,20;20,21=21
3238

---

[H:22][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:21])[H:20])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:30][C:17](=[C:18]([H:32])[C:1](=[O:2])[Cl:19])[H:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '32\tsigma\t18\t2; 1\tsigma\t19\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C=C[C:20](=[O:21])Cl>>[Li][Cu+:11]c1ccccc1.C=C[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-Cu > σ^*_H-C > σ^*_C-Cl [H:20][C:21](=C)[C:22](=O)[Cl:23].[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2>>[H:20][C:10]1=CC=CC=C1.[Li][Cu+:11]c1ccccc1.C=[C:21]=[C:22]=O.[Cl-:23] 10,11=10,20;20,21=21,22;22,23=23
3238

---

[H:22][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:21])[H:20])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:30][C:17](=[C:18]([H:32])[C:1](=[O:2])[Cl:19])[H:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('16\tpi\t5\t2; 6\tsigma\t3\t2', '1\tpi\t2\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C=C[C:20](=[O:21])Cl>>[Li][Cu+:11]c1ccccc1.C=C[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_Cu-Li > π_C=C > π^*_C=O [Li:13][Cu:12](c1ccccc1)[C:11]2=[CH:10]C=CC=C2.C=C[C:20](=[O:21])Cl>>[Li+:13].C=C[C:20]([CH:10]1C=CC=C[C:11]1=[Cu:12]c2ccccc2)([O-:21])Cl 10,11=10,20;12,13=11,12;20,21=21
3238

---

[H:22][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:21])[H:20])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:30][C:17](=[C:18]([H:32])[C:1](=[O:2])[Cl:19])[H:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('8\tsigma\t9\t2', '1\tpi\t2\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C=C[C:20](=[O:21])Cl>>[Li][Cu+:11]c1ccccc1.C=C[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C:C > π^*_C=O [Li][Cu](c1cc[cH:11][cH:10]c1)C2=CC=CC=C2.C=C[C:20](=[O:21])Cl>>[Li][Cu](c1cc[cH+:11][cH:10](c1)[C:20](C=C)([O-:21])Cl)C2=CC=CC=C2 10,11=10,20;20,21=21
3238

---

[H:22][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:21])[H:20])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:30][C:17](=[C:18]([H:32])[C:1](=[O:2])[Cl:19])[H:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('8\tsigma\t21\t2', '1\tpi\t2\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C=C[C:20](=[O:21])Cl>>[Li][Cu+:11]c1ccccc1.C=C[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][c:10]1cccc(c1)[Cu]([Li])C2=CC=CC=C2.C=C[C:20](=[O:21])Cl>>[H+:11].[Li][Cu](c1ccc[c:10](c1)[C:20](C=C)([O-:21])Cl)C2=CC=CC=C2 10,11=10,20;20,21=21
3238

---

[H:22][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:21])[H:20])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:30][C:17](=[C:18]([H:32])[C:1](=[O:2])[Cl:19])[H:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('12\tsigma\t5\t2', '1\tpi\t2\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C=C[C:20](=[O:21])Cl>>[Li][Cu+:11]c1ccccc1.C=C[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [Li][Cu](c1ccccc1)[C:11]2=CC=CC=[CH:10]2.C=C[C:20](=[O:21])Cl>>[Li][Cu]([C+:11]=CC=CC=[CH:10][C:20](C=C)([O-:21])Cl)c1ccccc1 10,11=10,20;20,21=21
3238

---

[H:22][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:21])[H:20])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:30][C:17](=[C:18]([H:32])[C:1](=[O:2])[Cl:19])[H:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('14\tsigma\t27\t2', '1\tpi\t2\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C=C[C:20](=[O:21])Cl>>[Li][Cu+:11]c1ccccc1.C=C[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][C:10]1=CC=C(C=C1)[Cu]([Li])c2ccccc2.C=C[C:20](=[O:21])Cl>>[H+:11].[Li][Cu](c1ccccc1)C2=CC=[C:10](C=C2)[C:20](C=C)([O-:21])Cl 10,11=10,20;20,21=21
3238

---

[H:22][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:21])[H:20])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:30][C:17](=[C:18]([H:32])[C:1](=[O:2])[Cl:19])[H:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('12\tpi\t13\t2; 14\tsigma\t27\t2', '1\tpi\t2\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C=C[C:20](=[O:21])Cl>>[Li][Cu+:11]c1ccccc1.C=C[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-H > π_C=C > π^*_C=O [H:13][C:12]1=CC=C([CH:10]=[CH:11]1)[Cu]([Li])c2ccccc2.C=C[C:20](=[O:21])Cl>>[H+:13].[Li][Cu](c1ccccc1)C2=CC=[C:12]=[CH:11][CH:10]2[C:20](C=C)([O-:21])Cl 10,11=10,20;12,13=11,12;20,21=21
3238

---

[H:22][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:21])[H:20])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:30][C:17](=[C:18]([H:32])[C:1](=[O:2])[Cl:19])[H:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('27\tsigma\t14\t2', '1\tpi\t2\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C=C[C:20](=[O:21])Cl>>[Li][Cu+:11]c1ccccc1.C=C[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][C:11]1=CC=C(C=C1)[Cu]([Li])c2ccccc2.C=C[C:20](=[O:21])Cl>>[H:10][C:20](C=C)([O-:21])Cl.[Li][Cu](c1ccccc1)C2=CC=[C+:11]C=C2 10,11=10,20;20,21=21
3238

---

[H:22][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:21])[H:20])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:30][C:17](=[C:18]([H:32])[C:1](=[O:2])[Cl:19])[H:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('28\tsigma\t15\t2', '1\tpi\t2\t2')
σ_C-Cu > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C=C[C:20](=[O:21])Cl>>[Li][Cu+:11]c1ccccc1.C=C[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][C:11]1=CC=CC(=C1)[Cu]([Li])c2ccccc2.C=C[C:20](=[O:21])Cl>>[H:10][C:20](C=C)([O-:21])Cl.[Li][Cu](c1ccccc1)C2=C[C+:11]=CC=C2 10,11=10,20;20,21=21
3238

---

[H:10022][c:10009]1[c:10010]([c:10011]([c:10004]([c:10007]([c:10008]1[H:10021])[H:10020])[Cu:10006]([Li:10003])[C:10005]2=[C:10016]([C:10015](=[C:10014]([C:10013](=[C:10012]2[H:10025])[H:10026])[H:10027])[H:10028])[H:10029])[H:10024])[H:10023].[H:22][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:21])[H:20])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:30][C:17](=[C:18]([H:32])[C:1](=[O:2])[Cl:19])[H:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10007\tpi\t10004\t2; 10006\tsigma\t10003\t2')
σ_C-Cu > π^*_C=O [Li][Cu](c1ccccc1)C2=CC=CC=C2.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C=C[C:20](=[O:21])Cl>>[Li][Cu+:11]c1ccccc1.[Li][Cu](c1ccccc1)C2=CC=CC=C2.C=C[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-Cu > π^*_C:C > σ^*_Cu-Li [Li:23][Cu:22]([c:21]1cccc[cH:20]1)C2=CC=CC=C2.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C=CC(=O)Cl>>[Li-:23].[Li][Cu+:11]c1ccccc1.C=CC(=O)Cl.c1cc[c:21](=[Cu:22]C2=CC=CC=C2)[cH:20](c1)[C:10]3=CC=CC=C3 10,11=10,20;20,21=21,22;22,23=23
3239

---

[H:10022][c:10009]1[c:10010]([c:10011]([c:10004]([c:10007]([c:10008]1[H:10021])[H:10020])[Cu:10006]([Li:10003])[C:10005]2=[C:10016]([C:10015](=[C:10014]([C:10013](=[C:10012]2[H:10025])[H:10026])[H:10027])[H:10028])[H:10029])[H:10024])[H:10023].[H:22][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:21])[H:20])[Cu:6]([Li:3])[C:5]2=[C:16]([C:15](=[C:14]([C:13](=[C:12]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:30][C:17](=[C:18]([H:32])[C:1](=[O:2])[Cl:19])[H:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '10029\tsigma\t10016\t2; 10005\tsigma\t10012\t2')
σ_C-Cu > π^*_C=O [Li][Cu](c1ccccc1)C2=CC=CC=C2.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C=C[C:20](=[O:21])Cl>>[Li][Cu+:11]c1ccccc1.[Li][Cu](c1ccccc1)C2=CC=CC=C2.C=C[C:20]([C:10]1=CC=CC=C1)([O-:21])Cl 10,11=10,20;20,21=21
σ_C-Cu > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[C:22]([CH:23]=CC=C1)[Cu]([Li])c2ccccc2.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C=CC(=O)Cl>>[H:20][C:10]1=CC=CC=C1.[Li][Cu+:11]c1ccccc1.[Li][Cu]([C:22]#[C:21]C=CC=[CH-:23])c1ccccc1.C=CC(=O)Cl 10,11=10,20;20,21=21,22;22,23=23
3239

---

[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@@:1]([C:5](=[C:4]([H:12])[H:13])[H:14])([O-:2])[Cl:3])[H:19])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tsigma\t11\t2; 6\tsigma\t1\t2')
n_O > σ^*_C-Cl C=C[C@:20](c1ccccc1)([O-:10])[Cl:21]>>C=C[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[C@@:23](C=C)([O-:10])Cl>>[H:20][O:10][C@-:23](C=C)Cl.c1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
3241

---

[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@@:1]([C:5](=[C:4]([H:12])[H:13])[H:14])([O-:2])[Cl:3])[H:19])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tpi\t10\t2')
n_O > σ^*_C-Cl C=C[C@:20](c1ccccc1)([O-:10])[Cl:21]>>C=C[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C C=C[C@](c1c[cH:21][cH:20]cc1)([O-:10])Cl>>[cH-:21]=cc1cc[cH:20][O:10][C@@]1(C=C)Cl 10=20;20,21=21
3241

---

[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@@:1]([C:5](=[C:4]([H:12])[H:13])[H:14])([O-:2])[Cl:3])[H:19])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C=C[C@:20](c1ccccc1)([O-:10])[Cl:21]>>C=C[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
σ_C:C > σ^*_C-Cl C=C[C@:20](c1[cH:11][cH:10]ccc1)([O-])[Cl:21]>>C=C[C@:20]1([cH:10]2cccc1[cH+:11]2)[O-].[Cl-:21] 10,11=10,20;20,21=21
3241

---

[H:10017][c:10009]1[c:10010]([c:10011]([c:10006]([c:10007]([c:10008]1[H:10016])[H:10015])[C@@:10001]([C:10005](=[C:10004]([H:10012])[H:10013])[H:10014])([O-:10002])[Cl:10003])[H:10019])[H:10018].[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@@:1]([C:5](=[C:4]([H:12])[H:13])[H:14])([O-:2])[Cl:3])[H:19])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C=C[C@](c1ccccc1)([O-])Cl.C=C[C@:20](c1ccccc1)([O-:10])[Cl:21]>>C=C[C@:20](=[O:10])c1ccccc1.C=C[C@](c1ccccc1)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl C=[CH:11][C@:10](c1ccccc1)([O-])Cl.C=C[C@:20](c1ccccc1)([O-])[Cl:21]>>C=[CH+:11].C=C[C@:20](c1ccccc1)([C@:10](c2ccccc2)([O-])Cl)[O-].[Cl-:21] 10,11=10,20;20,21=21
3243

---

[H:10017][c:10009]1[c:10010]([c:10011]([c:10006]([c:10007]([c:10008]1[H:10016])[H:10015])[C@@:10001]([C:10005](=[C:10004]([H:10012])[H:10013])[H:10014])([O-:10002])[Cl:10003])[H:10019])[H:10018].[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@@:1]([C:5](=[C:4]([H:12])[H:13])[H:14])([O-:2])[Cl:3])[H:19])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C=C[C@](c1ccccc1)([O-])Cl.C=C[C@:20](c1ccccc1)([O-:10])[Cl:21]>>C=C[C@:20](=[O:10])c1ccccc1.C=C[C@](c1ccccc1)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-O > σ^*_C-Cl C=C[C@:10](c1ccccc1)([O-:11])Cl.C=C[C@:20](c1ccccc1)([O-])[Cl:21]>>C=C[C@:20](c1ccccc1)([C@@:10](C=C)(c2ccccc2)Cl)[O-].[O:11].[Cl-:21] 10,11=10,20;20,21=21
3243

---

[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@:1]([C:5](=[C:4]([H:12])[H:13])[H:14])([O-:2])[Cl:3])[H:19])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tpi\t5\t2')
n_O > σ^*_C-Cl C=C[C@@:20](c1ccccc1)([O-:10])[Cl:21]>>C=C[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > π^*_C=C [CH2:20]=[CH:21][C@@](c1ccccc1)([O-:10])Cl>>c1ccc(cc1)[C@@]2([CH-:21][CH2:20][O:10]2)Cl 10=20;20,21=21
3244

---

[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@:1]([C:5](=[C:4]([H:12])[H:13])[H:14])([O-:2])[Cl:3])[H:19])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t14\t2')
n_O > σ^*_C-Cl C=C[C@@:20](c1ccccc1)([O-:10])[Cl:21]>>C=C[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](=C)[C@@](c1ccccc1)([O-:10])Cl>>[H-:21].C=[C:20]1[C@]([O:10]1)(c2ccccc2)Cl 10=20;20,21=21
3244

---

[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@:1]([C:5](=[C:4]([H:12])[H:13])[H:14])([O-:2])[Cl:3])[H:19])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tpi\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C=C[C@@:20](c1ccccc1)([O-:10])[Cl:21]>>C=C[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
π_C-C > σ^*_C-Cl C=C[C@@:20]([c:10]1[cH:11]cccc1)([O-])[Cl:21]>>[cH+:11]=cc=cc=[c:10]=[C@@:20](C=C)[O-].[Cl-:21] 10,11=10,20;20,21=21
3244

---

[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@:1]([C:5](=[C:4]([H:12])[H:13])[H:14])([O-:2])[Cl:3])[H:19])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t7\t2; 6\tpi\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C=C[C@@:20](c1ccccc1)([O-:10])[Cl:21]>>C=C[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-Cl C=C[C@@:20]([c:12]1[cH:13]cc[cH:10][cH:11]1)([O-])[Cl:21]>>[cH:11]=[c:12][C@@:20]([cH:10]=cc=[cH+:13])(C=C)[O-].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
3244

---

[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@:1]([C:5](=[C:4]([H:12])[H:13])[H:14])([O-:2])[Cl:3])[H:19])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tpi\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C=C[C@@:20](c1ccccc1)([O-:10])[Cl:21]>>C=C[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
π_C-C > σ^*_C-Cl C=C[C@@:20]([c:11]1[cH:10]cccc1)([O-])[Cl:21]>>C=C[C@@:20]1([cH:10]cccc[c+:11]1)[O-].[Cl-:21] 10,11=10,20;20,21=21
3244

---

[H:26][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:25])[H:24])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:29])[H:30])[H:31])[H:32])[H:33])[H:28])[H:27].[H:45][C:4](=[C:3]([H:44])[C:1](=[O:2])[N:21]([C:20]([H:37])([H:38])[C:19]([H:34])([H:35])[H:36])[C:22]([H:39])([H:40])[C:23]([H:41])([H:42])[H:43])[H:46]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '10\tsigma\t25\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.CCN(CC)[C:22](=[CH:21][CH2:20][C:10]1=CC=CC=C1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > σ^*_C-H [H:21][c:20]1cccc(c1)[Cu:11]([Li])[C:10]2=CC=CC=C2.CCN(CC)C(=O)C=C>>[H-:21].[Li][Cu+:11]c1ccc[c:20](c1)[C:10]2=CC=CC=C2.CCN(CC)C(=O)C=C 10,11=10,20;20,21=21
3247

---

[H:26][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:25])[H:24])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:29])[H:30])[H:31])[H:32])[H:33])[H:28])[H:27].[H:45][C:4](=[C:3]([H:44])[C:1](=[O:2])[N:21]([C:20]([H:37])([H:38])[C:19]([H:34])([H:35])[H:36])[C:22]([H:39])([H:40])[C:23]([H:41])([H:42])[H:43])[H:46]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '8\tpi\t13\t2; 12\tpi\t11\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.CCN(CC)[C:22](=[CH:21][CH2:20][C:10]1=CC=CC=C1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > π^*_C-C > π^*_C-C [Li][Cu:11]([c:20]1[cH:21][cH:22][cH:23]cc1)[C:10]2=CC=CC=C2.CCN(CC)C(=O)C=C>>[Li][Cu+:11][c:20](=cc=[cH-:23])[C:10]1=CC=CC=C1.[cH:22]=[cH:21].CCN(CC)C(=O)C=C 10,11=10,20;20,21=21,22;22,23=23
3247

---

[H:26][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:25])[H:24])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:29])[H:30])[H:31])[H:32])[H:33])[H:28])[H:27].[H:45][C:4](=[C:3]([H:44])[C:1](=[O:2])[N:21]([C:20]([H:37])([H:38])[C:19]([H:34])([H:35])[H:36])[C:22]([H:39])([H:40])[C:23]([H:41])([H:42])[H:43])[H:46]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '37\tsigma\t20\t2; 19\tsigma\t34\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.CCN(CC)[C:22](=[CH:21][CH2:20][C:10]1=CC=CC=C1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])N(CC)C(=O)C=C.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2>>[H-:23].[H:20][C:10]1=CC=CC=C1.[Li][Cu+:11]c1ccccc1.CCN([CH:21]=[CH2:22])C(=O)C=C 10,11=10,20;20,21=21,22;22,23=23
3247

---

[H:26][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:25])[H:24])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:29])[H:30])[H:31])[H:32])[H:33])[H:28])[H:27].[H:45][C:4](=[C:3]([H:44])[C:1](=[O:2])[N:21]([C:20]([H:37])([H:38])[C:19]([H:34])([H:35])[H:36])[C:22]([H:39])([H:40])[C:23]([H:41])([H:42])[H:43])[H:46]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '45\tsigma\t4\t2; 3\tsigma\t44\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.CCN(CC)[C:22](=[CH:21][CH2:20][C:10]1=CC=CC=C1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > σ^*_H-C > σ^*_C-H [H:20][CH:21]=[C:22]([H:23])C(=O)N(CC)CC.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2>>[H-:23].[H:20][C:10]1=CC=CC=C1.[Li][Cu+:11]c1ccccc1.CCN(CC)C(=O)[C:22]#[CH:21] 10,11=10,20;20,21=21,22;22,23=23
3247

---

[H:26][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:25])[H:24])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:29])[H:30])[H:31])[H:32])[H:33])[H:28])[H:27].[H:45][C:4](=[C:3]([H:44])[C:1](=[O:2])[N:21]([C:20]([H:37])([H:38])[C:19]([H:34])([H:35])[H:36])[C:22]([H:39])([H:40])[C:23]([H:41])([H:42])[H:43])[H:46]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t8\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.CCN(CC)[C:22](=[CH:21][CH2:20][C:10]1=CC=CC=C1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_Cu-C > π^*_C=C > π^*_C=O [Li][Cu:10]([c:11]1ccccc1)C2=CC=CC=C2.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>[Li][Cu:10]([CH2:20][CH:21]=[C:22](N(CC)CC)[O-:23])C1=CC=CC=C1.c1cc[c+:11]cc1 10,11=10,20;20,21=21,22;22,23=23
3247

---

[H:26][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:25])[H:24])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:29])[H:30])[H:31])[H:32])[H:33])[H:28])[H:27].[H:45][C:4](=[C:3]([H:44])[C:1](=[O:2])[N:21]([C:20]([H:37])([H:38])[C:19]([H:34])([H:35])[H:36])[C:22]([H:39])([H:40])[C:23]([H:41])([H:42])[H:43])[H:46]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('18\tpi\t5\t2; 6\tsigma\t8\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.CCN(CC)[C:22](=[CH:21][CH2:20][C:10]1=CC=CC=C1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_Cu-C > π_C=C > π^*_C=C > π^*_C=O [Li][Cu:12]([c:13]1ccccc1)[C:11]2=[CH:10]C=CC=C2.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>[Li][Cu:12]=[C:11]1C=CC=C[CH:10]1[CH2:20][CH:21]=[C:22](N(CC)CC)[O-:23].c1cc[c+:13]cc1 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
3247

---

[H:26][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:25])[H:24])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:29])[H:30])[H:31])[H:32])[H:33])[H:28])[H:27].[H:45][C:4](=[C:3]([H:44])[C:1](=[O:2])[N:21]([C:20]([H:37])([H:38])[C:19]([H:34])([H:35])[H:36])[C:22]([H:39])([H:40])[C:23]([H:41])([H:42])[H:43])[H:46]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('13\tpi\t8\t2; 6\tsigma\t5\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.CCN(CC)[C:22](=[CH:21][CH2:20][C:10]1=CC=CC=C1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_Cu-C > π_C-C > π^*_C=C > π^*_C=O [Li][Cu:12]([c:11]1[cH:10]cccc1)[C:13]2=CC=CC=C2.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>[Li][Cu:12]=[c:11]=cc=cc=[cH:10][CH2:20][CH:21]=[C:22](N(CC)CC)[O-:23].C1=CC=[C+:13]C=C1 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
3247

---

[H:26][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:25])[H:24])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:29])[H:30])[H:31])[H:32])[H:33])[H:28])[H:27].[H:45][C:4](=[C:3]([H:44])[C:1](=[O:2])[N:21]([C:20]([H:37])([H:38])[C:19]([H:34])([H:35])[H:36])[C:22]([H:39])([H:40])[C:23]([H:41])([H:42])[H:43])[H:46]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('13\tpi\t8\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.CCN(CC)[C:22](=[CH:21][CH2:20][C:10]1=CC=CC=C1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
π_C-C > π^*_C=C > π^*_C=O [Li][Cu]([c:11]1[cH:10]cccc1)C2=CC=CC=C2.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>[Li][Cu]([c+:11]=cc=cc=[cH:10][CH2:20][CH:21]=[C:22](N(CC)CC)[O-:23])C1=CC=CC=C1 10,11=10,20;20,21=21,22;22,23=23
3247

---

[H:10026][c:10011]1[c:10012]([c:10013]([c:10008]([c:10009]([c:10010]1[H:10025])[H:10024])[Cu:10006]([Li:10007])[C:10005]2=[C:10018]([C:10017](=[C:10016]([C:10015](=[C:10014]2[H:10029])[H:10030])[H:10031])[H:10032])[H:10033])[H:10028])[H:10027].[H:26][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:25])[H:24])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:29])[H:30])[H:31])[H:32])[H:33])[H:28])[H:27].[H:45][C:4](=[C:3]([H:44])[C:1](=[O:2])[N:21]([C:20]([H:37])([H:38])[C:19]([H:34])([H:35])[H:36])[C:22]([H:39])([H:40])[C:23]([H:41])([H:42])[H:43])[H:46]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '10006\tsigma\t10008\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu](c1ccccc1)C2=CC=CC=C2.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.[Li][Cu](c1ccccc1)C2=CC=CC=C2.CCN(CC)[C:22](=[CH:21][CH2:20][C:10]1=CC=CC=C1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > σ^*_Cu-C [Li][Cu:20]([c:21]1ccccc1)C2=CC=CC=C2.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CCN(CC)C(=O)C=C>>[Li][Cu+:11]c1ccccc1.[Li][Cu:20](C1=CC=CC=C1)[C:10]2=CC=CC=C2.CCN(CC)C(=O)C=C.c1cc[c-:21]cc1 10,11=10,20;20,21=21
3248

---

[H:10026][c:10011]1[c:10012]([c:10013]([c:10008]([c:10009]([c:10010]1[H:10025])[H:10024])[Cu:10006]([Li:10007])[C:10005]2=[C:10018]([C:10017](=[C:10016]([C:10015](=[C:10014]2[H:10029])[H:10030])[H:10031])[H:10032])[H:10033])[H:10028])[H:10027].[H:26][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:25])[H:24])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:29])[H:30])[H:31])[H:32])[H:33])[H:28])[H:27].[H:45][C:4](=[C:3]([H:44])[C:1](=[O:2])[N:21]([C:20]([H:37])([H:38])[C:19]([H:34])([H:35])[H:36])[C:22]([H:39])([H:40])[C:23]([H:41])([H:42])[H:43])[H:46]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '10006\tsigma\t10007\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu](c1ccccc1)C2=CC=CC=C2.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.[Li][Cu](c1ccccc1)C2=CC=CC=C2.CCN(CC)[C:22](=[CH:21][CH2:20][C:10]1=CC=CC=C1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > σ^*_Cu-Li [Li:21][Cu:20](c1ccccc1)C2=CC=CC=C2.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CCN(CC)C(=O)C=C>>[Li-:21].[Li][Cu+:11]c1ccccc1.CCN(CC)C(=O)C=C.c1ccc(cc1)[Cu:20](C2=CC=CC=C2)[C:10]3=CC=CC=C3 10,11=10,20;20,21=21
3248

---

[H:26][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:25])[H:24])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:29])[H:30])[H:31])[H:32])[H:33])[H:28])[H:27].[H:10045][C:10004](=[C:10003]([H:10044])[C:10001](=[O:10002])[N:10021]([C:10020]([H:10037])([H:10038])[C:10019]([H:10034])([H:10035])[H:10036])[C:10022]([H:10039])([H:10040])[C:10023]([H:10041])([H:10042])[H:10043])[H:10046].[H:45][C:4](=[C:3]([H:44])[C:1](=[O:2])[N:21]([C:20]([H:37])([H:38])[C:19]([H:34])([H:35])[H:36])[C:22]([H:39])([H:40])[C:23]([H:41])([H:42])[H:43])[H:46]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10004\tpi\t10003\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
σ_C-Cu > π^*_C=C > π^*_C=O [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.CCN(CC)C(=O)C=C.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.CCN(CC)C(=O)C=C.CCN(CC)[C:22](=[CH:21][CH2:20][C:10]1=CC=CC=C1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
π_C=C > π^*_C=C > π^*_C=O [Li][Cu](c1ccccc1)C2=CC=CC=C2.CCN(CC)C(=O)[CH:11]=[CH2:10].CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>[Li][Cu](c1ccccc1)C2=CC=CC=C2.CCN(CC)[C:22](=[CH:21][CH2:20][CH2:10][CH+:11]C(=O)N(CC)CC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
3249

---

[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])/[C:4](=[C:3](/[N:8]([C:7]([H:23])([H:24])[C:6]([H:20])([H:21])[H:22])[C:9]([H:25])([H:26])[C:10]([H:27])([H:28])[H:29])\[O-:2])/[H:30])[H:37])[H:36].[H:1][O+:5]([H:18])[H:19]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '15\tpi\t16\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN(CC)/[C:11](=[CH:10]/Cc1ccccc1)/[O-:12]>>[H:20][CH:10](Cc1ccccc1)[C:11](=[O:12])N(CC)CC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C CCN(CC)/[C:11](=[CH:10]/Cc1c[cH:21][cH:20]cc1)/[O-:12].[OH3+]>>[cH-:21]=cc1cc[cH:20][CH:10](C1)[C:11](=[O:12])N(CC)CC.[OH3+] 10,11=10,20;12=11;20,21=21
3250

---

[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])/[C:4](=[C:3](/[N:8]([C:7]([H:23])([H:24])[C:6]([H:20])([H:21])[H:22])[C:9]([H:25])([H:26])[C:10]([H:27])([H:28])[H:29])\[O-:2])/[H:30])[H:37])[H:36].[H:1][O+:5]([H:18])[H:19]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '12\tpi\t17\t2; 16\tpi\t15\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN(CC)/[C:11](=[CH:10]/Cc1ccccc1)/[O-:12]>>[H:20][CH:10](Cc1ccccc1)[C:11](=[O:12])N(CC)CC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C > π^*_C-C CCN(CC)/[C:11](=[CH:10]/C[c:20]1[cH:21][cH:22][cH:23]cc1)/[O-:12].[OH3+]>>[cH-:23]=cc=[c:20]1C[CH:10]1[C:11](=[O:12])N(CC)CC.[cH:22]=[cH:21].[OH3+] 10,11=10,20;12=11;20,21=21,22;22,23=23
3250

---

[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])/[C:4](=[C:3](/[N:8]([C:7]([H:23])([H:24])[C:6]([H:20])([H:21])[H:22])[C:9]([H:25])([H:26])[C:10]([H:27])([H:28])[H:29])\[O-:2])/[H:30])[H:37])[H:36].[H:1][O+:5]([H:18])[H:19]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '16\tsigma\t17\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN(CC)/[C:11](=[CH:10]/Cc1ccccc1)/[O-:12]>>[H:20][CH:10](Cc1ccccc1)[C:11](=[O:12])N(CC)CC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C:C CCN(CC)/[C:11](=[CH:10]/Cc1[cH:21][cH:20]ccc1)/[O-:12].[OH3+]>>CCN(CC)[C:11](=[O:12])[CH:10]1Cc2[cH-:21][cH:20]1ccc2.[OH3+] 10,11=10,20;12=11;20,21=21
3250

---

[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])/[C:4](=[C:3](/[N:8]([C:7]([H:23])([H:24])[C:6]([H:20])([H:21])[H:22])[C:9]([H:25])([H:26])[C:10]([H:27])([H:28])[H:29])\[O-:2])/[H:30])[H:37])[H:36].[H:1][O+:5]([H:18])[H:19]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN(CC)/[C:11](=[CH:10]/Cc1ccccc1)/[O-:12]>>[H:20][CH:10](Cc1ccccc1)[C:11](=[O:12])N(CC)CC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-O > σ^*_H-O [H:20][OH2+:21].CCN(CC)/[C:10](=C/Cc1ccccc1)/[O-:11]>>[H:20]/[C:10](=C\Cc1ccccc1)/N(CC)CC.[OH2:21].[O:11] 10,11=10,20;20,21=21
3250

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:4](=[C:3]([H:31])[C:1]#[N:2])[H:30]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '9\tpi\t10\t2')
σ_C-Cu > π^*_C=C > π^*_C#N [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:20]=[CH:21][C:22]#[N:23]>>[Li][Cu+:11]c1ccccc1.C1=CC=[C:10](C=C1)[CH2:20][CH:21]=[C:22]=[N-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > π^*_C-C [Li][Cu:11](c1ccc[cH:21][cH:20]1)[C:10]2=CC=CC=C2.C=CC#N>>[Li][Cu+:11]c(=[cH:20][C:10]1=CC=CC=C1)c=cc=[cH-:21].C=CC#N 10,11=10,20;20,21=21
3253

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:4](=[C:3]([H:31])[C:1]#[N:2])[H:30]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '13\tpi\t8\t2; 9\tpi\t10\t2')
σ_C-Cu > π^*_C=C > π^*_C#N [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:20]=[CH:21][C:22]#[N:23]>>[Li][Cu+:11]c1ccccc1.C1=CC=[C:10](C=C1)[CH2:20][CH:21]=[C:22]=[N-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > π^*_C-C > π^*_C-C [Li][Cu:11]([c:21]1[cH:20]cc[cH:23][cH:22]1)[C:10]2=CC=CC=C2.C=CC#N>>[Li][Cu+:11][c:21]=[cH:22].[cH-:23]=cc=[cH:20][C:10]1=CC=CC=C1.C=CC#N 10,11=10,20;20,21=21,22;22,23=23
3253

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:4](=[C:3]([H:31])[C:1]#[N:2])[H:30]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '16\tpi\t17\t2')
σ_C-Cu > π^*_C=C > π^*_C#N [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:20]=[CH:21][C:22]#[N:23]>>[Li][Cu+:11]c1ccccc1.C1=CC=[C:10](C=C1)[CH2:20][CH:21]=[C:22]=[N-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > π^*_C=C [Li][Cu:11](c1ccccc1)[C:10]2=C[CH:21]=[CH:20]C=C2.C=CC#N>>[Li][Cu+:11]c1ccccc1.C=CC#N.[CH-:21]1C=[C:10]2[CH:20]1C=C2 10,11=10,20;20,21=21
3253

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:4](=[C:3]([H:31])[C:1]#[N:2])[H:30]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '17\tpi\t16\t2')
σ_C-Cu > π^*_C=C > π^*_C#N [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:20]=[CH:21][C:22]#[N:23]>>[Li][Cu+:11]c1ccccc1.C1=CC=[C:10](C=C1)[CH2:20][CH:21]=[C:22]=[N-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > π^*_C=C [Li][Cu:11](c1ccccc1)[C:10]2=C[CH:20]=[CH:21]C=C2.C=CC#N>>[Li][Cu+:11]c1ccccc1.C=CC#N.[CH-:21]1C=C[C:10]2=C[CH:20]21 10,11=10,20;20,21=21
3253

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:4](=[C:3]([H:31])[C:1]#[N:2])[H:30]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '3\tsigma\t1\t2')
σ_C-Cu > π^*_C=C > π^*_C#N [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:20]=[CH:21][C:22]#[N:23]>>[Li][Cu+:11]c1ccccc1.C1=CC=[C:10](C=C1)[CH2:20][CH:21]=[C:22]=[N-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > σ^*_C-C [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C=[CH:20][C:21]#N>>[Li][Cu+:11]c1ccccc1.C=[CH:20][C:10]1=CC=CC=C1.[C-:21]#N 10,11=10,20;20,21=21
3253

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:4](=[C:3]([H:31])[C:1]#[N:2])[H:30]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '19\tsigma\t9\t2')
σ_C-Cu > π^*_C=C > π^*_C#N [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:20]=[CH:21][C:22]#[N:23]>>[Li][Cu+:11]c1ccccc1.C1=CC=[C:10](C=C1)[CH2:20][CH:21]=[C:22]=[N-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > σ^*_H-C [H:20][c:21]1ccccc1[Cu:11]([Li])[C:10]2=CC=CC=C2.C=CC#N>>[H:20][C:10]1=CC=CC=C1.[Li][Cu+:11]c1cccc[c-:21]1.C=CC#N 10,11=10,20;20,21=21
3253

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:4](=[C:3]([H:31])[C:1]#[N:2])[H:30]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('13\tpi\t8\t2; 6\tsigma\t5\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
σ_C-Cu > π^*_C=C > π^*_C#N [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:20]=[CH:21][C:22]#[N:23]>>[Li][Cu+:11]c1ccccc1.C1=CC=[C:10](C=C1)[CH2:20][CH:21]=[C:22]=[N-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_Cu-C > π_C-C > π^*_C=C > π^*_C#N [Li][Cu:12]([c:11]1[cH:10]cccc1)[C:13]2=CC=CC=C2.[CH2:20]=[CH:21][C:22]#[N:23]>>[Li][Cu:12]=[c:11]=cc=cc=[cH:10][CH2:20][CH:21]=[C:22]=[N-:23].C1=CC=[C+:13]C=C1 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
3253

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:4](=[C:3]([H:31])[C:1]#[N:2])[H:30]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('8\tpi\t13\t2; 12\tpi\t11\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
σ_C-Cu > π^*_C=C > π^*_C#N [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:20]=[CH:21][C:22]#[N:23]>>[Li][Cu+:11]c1ccccc1.C1=CC=[C:10](C=C1)[CH2:20][CH:21]=[C:22]=[N-:23] 10,11=10,20;20,21=21,22;22,23=23
π_C-C > π_C-C > π^*_C=C > π^*_C#N [Li][Cu]([c:10]1[cH:11][cH:12][cH:13]cc1)C2=CC=CC=C2.[CH2:20]=[CH:21][C:22]#[N:23]>>[Li][Cu](C1=CC=CC=C1)[c:10](=cc=[cH+:13])[CH2:20][CH:21]=[C:22]=[N-:23].[cH:12]=[cH:11] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
3253

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:4](=[C:3]([H:31])[C:1]#[N:2])[H:30]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('18\tpi\t5\t2; 14\tsigma\t24\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
σ_C-Cu > π^*_C=C > π^*_C#N [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:20]=[CH:21][C:22]#[N:23]>>[Li][Cu+:11]c1ccccc1.C1=CC=[C:10](C=C1)[CH2:20][CH:21]=[C:22]=[N-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-H > π_C=C > π^*_C=C > π^*_C#N [H:13][C:12]1=CC=C[CH:10]=[C:11]1[Cu]([Li])c2ccccc2.[CH2:20]=[CH:21][C:22]#[N:23]>>[H+:13].[Li][Cu](c1ccccc1)[C:11]2=[C:12]=CC=C[CH:10]2[CH2:20][CH:21]=[C:22]=[N-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
3253

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:4](=[C:3]([H:31])[C:1]#[N:2])[H:30]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('26\tsigma\t16\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
σ_C-Cu > π^*_C=C > π^*_C#N [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:20]=[CH:21][C:22]#[N:23]>>[Li][Cu+:11]c1ccccc1.C1=CC=[C:10](C=C1)[CH2:20][CH:21]=[C:22]=[N-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_H-C > π^*_C=C > π^*_C#N [H:10][C:11]1=CC=C(C=C1)[Cu]([Li])c2ccccc2.[CH2:20]=[CH:21][C:22]#[N:23]>>[H:10][CH2:20][CH:21]=[C:22]=[N-:23].[Li][Cu](c1ccccc1)C2=CC=[C+:11]C=C2 10,11=10,20;20,21=21,22;22,23=23
3253

---

[H:10021][c:10011]1[c:10012]([c:10013]([c:10008]([c:10009]([c:10010]1[H:10020])[H:10019])[Cu:10006]([Li:10007])[C:10005]2=[C:10018]([C:10017](=[C:10016]([C:10015](=[C:10014]2[H:10024])[H:10025])[H:10026])[H:10027])[H:10028])[H:10023])[H:10022].[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:4](=[C:3]([H:31])[C:1]#[N:2])[H:30]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '10006\tsigma\t10005\t2')
σ_C-Cu > π^*_C=C > π^*_C#N [Li][Cu](c1ccccc1)C2=CC=CC=C2.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:20]=[CH:21][C:22]#[N:23]>>[Li][Cu+:11]c1ccccc1.[Li][Cu](c1ccccc1)C2=CC=CC=C2.C1=CC=[C:10](C=C1)[CH2:20][CH:21]=[C:22]=[N-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > σ^*_Cu-C [Li][Cu:20](c1ccccc1)[C:21]2=CC=CC=C2.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C=CC#N>>[Li][Cu+:11]c1ccccc1.[Li][Cu:20](c1ccccc1)[C:10]2=CC=CC=C2.C=CC#N.C1=CC=[C-:21]C=C1 10,11=10,20;20,21=21
3254

---

[H:10021][c:10011]1[c:10012]([c:10013]([c:10008]([c:10009]([c:10010]1[H:10020])[H:10019])[Cu:10006]([Li:10007])[C:10005]2=[C:10018]([C:10017](=[C:10016]([C:10015](=[C:10014]2[H:10024])[H:10025])[H:10026])[H:10027])[H:10028])[H:10023])[H:10022].[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:24])[H:25])[H:26])[H:27])[H:28])[H:23])[H:22].[H:29][C:4](=[C:3]([H:31])[C:1]#[N:2])[H:30]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '10006\tp\tNone\t0')
σ_C-Cu > π^*_C=C > π^*_C#N [Li][Cu](c1ccccc1)C2=CC=CC=C2.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.[CH2:20]=[CH:21][C:22]#[N:23]>>[Li][Cu+:11]c1ccccc1.[Li][Cu](c1ccccc1)C2=CC=CC=C2.C1=CC=[C:10](C=C1)[CH2:20][CH:21]=[C:22]=[N-:23] 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > p_Cu [Li][Cu:20](c1ccccc1)C2=CC=CC=C2.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C=CC#N>>[Li][Cu+:11]c1ccccc1.[Li][Cu-:20](c1ccccc1)(C2=CC=CC=C2)[C:10]3=CC=CC=C3.C=CC#N 10,11=10,20
3254

---

[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[C:12]=[N-:2])[H:22])[H:18])[H:19].[H:1][O+:5]([H:13])[H:14]
('2\tsp2\tNone\t2', '1\tsigma\t5\t2') ('2\tsp2\tNone\t2', '16\tsigma\t4\t2; 3\tpi\t9\t2')
n_N > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)CC=C=[N-:10]>>[H:20][N:10]=C=CCc1ccccc1.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)CC=C=[N-:10].[OH3+]>>[H:20][N:10]=C=CCc(=c[c:21]=[cH:22])c=[cH-:23].[OH3+] 10=20;20,21=21,22;22,23=23
3256

---

[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[C:12]=[N-:2])[H:22])[H:18])[H:19].[H:1][O+:5]([H:13])[H:14]
('2\tsp2\tNone\t2', '1\tsigma\t5\t2') ('2\tsp2\tNone\t2', '4\tsigma\t16\t2')
n_N > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)CC=C=[N-:10]>>[H:20][N:10]=C=CCc1ccccc1.[OH2:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][c:20]1cccc(c1)CC=C=[N-:10].[OH3+]>>[H-:21].c1cc2c[c:20](c1)[N:10]=C=CC2.[OH3+] 10=20;20,21=21
3256

---

[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[C:12]=[N-:2])[H:22])[H:18])[H:19].[H:1][O+:5]([H:13])[H:14]
('2\tsp2\tNone\t2', '1\tsigma\t5\t2') ('2\tsp2\tNone\t2', '22\tsigma\t11\t2; 10\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)CC=C=[N-:10]>>[H:20][N:10]=C=CCc1ccccc1.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21](=C=[N-:10])[CH2:22][c:23]1ccccc1.[OH3+]>>[H:20][N:10]=C=[C:21]=[CH2:22].c1cc[c-:23]cc1.[OH3+] 10=20;20,21=21,22;22,23=23
3256

---

[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[C:12]=[N-:2])[H:22])[H:18])[H:19].[H:1][O+:5]([H:13])[H:14]
('2\tsp2\tNone\t2', '1\tsigma\t5\t2') ('2\tpi\t12\t2; 11\tsigma\t10\t2', '1\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)CC=C=[N-:10]>>[H:20][N:10]=C=CCc1ccccc1.[OH2:21] 10=20;20,21=21
σ_C-C > π_N=C > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)[CH2:13][CH:12]=[C:11]=[N-:10]>>[H:20][N-:10][C:11]#[CH:12].[CH2+:13]c1ccccc1.[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
3256

---

[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[C:12]=[N-:2])[H:22])[H:18])[H:19].[H:1][O+:5]([H:13])[H:14]
('2\tsp2\tNone\t2', '1\tsigma\t5\t2') ('22\tsigma\t11\t2', '1\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)CC=C=[N-:10]>>[H:20][N:10]=C=CCc1ccccc1.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11](=C=[N-])Cc1ccccc1.[H:20][OH2+:21]>>[H:10][H:20].c1ccc(cc1)C[C+:11]=C=[N-].[OH2:21] 10,11=10,20;20,21=21
3256

---

[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[C:12]=[N-:2])[H:22])[H:18])[H:19].[H:10001][O+:10005]([H:10013])[H:10014].[H:1][O+:5]([H:13])[H:14]
('2\tsp2\tNone\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)CC=C=[N-:10].[OH3+]>>[H:20][N:10]=C=CCc1ccccc1.[OH3+].[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)CC=C=[N-].[OH3+:10]>>[H:20][OH3+2:10].c1ccc(cc1)CC=C=[N-].[OH2:21] 10=20;20,21=21
3258

---

[H:22][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:21])[H:20])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:35][C:4](=[C:3]([H:34])/[C:1](=[N:2]/[C:19]([H:30])([H:31])[H:32])/[H:33])[H:36]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '11\tpi\t12\t2; 13\tpi\t8\t2')
σ_C-Cu > π^*_C=C > π^*_C=N [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.C[N-:23][CH:22]=[CH:21][CH2:20][C:10]1=CC=CC=C1 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > π^*_C-C > π^*_C-C [Li][Cu:11]([c:23]1[cH:22][cH:21][cH:20]cc1)[C:10]2=CC=CC=C2.C/N=C/C=C>>[Li][Cu+:11][c-:23]=cc=[cH:20][C:10]1=CC=CC=C1.[cH:21]=[cH:22].C/N=C/C=C 10,11=10,20;20,21=21,22;22,23=23
3259

---

[H:22][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:21])[H:20])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:35][C:4](=[C:3]([H:34])/[C:1](=[N:2]/[C:19]([H:30])([H:31])[H:32])/[H:33])[H:36]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '17\tpi\t16\t2; 15\tsigma\t26\t2')
σ_C-Cu > π^*_C=C > π^*_C=N [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.C[N-:23][CH:22]=[CH:21][CH2:20][C:10]1=CC=CC=C1 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > π^*_C=C > σ^*_C-H [H:23][C:22]1=C[C:10](=C[CH:20]=[CH:21]1)[Cu:11]([Li])c2ccccc2.C/N=C/C=C>>[H-:23].[Li][Cu+:11]c1ccccc1.C/N=C/C=C.[CH:21]1=[C:22]=C[C:10]2=C[CH:20]21 10,11=10,20;20,21=21,22;22,23=23
3259

---

[H:22][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:21])[H:20])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:35][C:4](=[C:3]([H:34])/[C:1](=[N:2]/[C:19]([H:30])([H:31])[H:32])/[H:33])[H:36]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '16\tsigma\t27\t2')
σ_C-Cu > π^*_C=C > π^*_C=N [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.C[N-:23][CH:22]=[CH:21][CH2:20][C:10]1=CC=CC=C1 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > σ^*_C-H [H:21][C:20]1=CC=[C:10](C=C1)[Cu:11]([Li])c2ccccc2.C/N=C/C=C>>[H-:21].[Li][Cu+:11]c1ccccc1.C/N=C/C=C.C1=C[C:10]2=CC=[C:20]21 10,11=10,20;20,21=21
3259

---

[H:22][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:21])[H:20])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:35][C:4](=[C:3]([H:34])/[C:1](=[N:2]/[C:19]([H:30])([H:31])[H:32])/[H:33])[H:36]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '19\tsigma\t30\t2')
σ_C-Cu > π^*_C=C > π^*_C=N [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.C[N-:23][CH:22]=[CH:21][CH2:20][C:10]1=CC=CC=C1 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > σ^*_C-H [H:21][CH2:20]/N=C/C=C.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2>>[H-:21].[Li][Cu+:11]c1ccccc1.C=C/C=N/[CH2:20][C:10]1=CC=CC=C1 10,11=10,20;20,21=21
3259

---

[H:22][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:21])[H:20])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:35][C:4](=[C:3]([H:34])/[C:1](=[N:2]/[C:19]([H:30])([H:31])[H:32])/[H:33])[H:36]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '4\tsigma\t35\t2')
σ_C-Cu > π^*_C=C > π^*_C=N [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.C[N-:23][CH:22]=[CH:21][CH2:20][C:10]1=CC=CC=C1 10,11=10,20;20,21=21,22;22,23=23
σ_C-Cu > σ^*_C-H [H:21][CH:20]=C/C=N/C.[Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2>>[H-:21].[Li][Cu+:11]c1ccccc1.C/N=C/C=[CH:20][C:10]1=CC=CC=C1 10,11=10,20;20,21=21
3259

---

[H:22][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:21])[H:20])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:35][C:4](=[C:3]([H:34])/[C:1](=[N:2]/[C:19]([H:30])([H:31])[H:32])/[H:33])[H:36]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t13\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
σ_C-Cu > π^*_C=C > π^*_C=N [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.C[N-:23][CH:22]=[CH:21][CH2:20][C:10]1=CC=CC=C1 10,11=10,20;20,21=21,22;22,23=23
σ_C:C > π^*_C=C > π^*_C=N [Li][Cu](c1[cH:11][cH:10]ccc1)C2=CC=CC=C2.C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>[Li][Cu](c1ccc[cH:10]([cH+:11]1)[CH2:20][CH:21]=[CH:22][N-:23]C)C2=CC=CC=C2 10,11=10,20;20,21=21,22;22,23=23
3259

---

[H:22][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:21])[H:20])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:35][C:4](=[C:3]([H:34])/[C:1](=[N:2]/[C:19]([H:30])([H:31])[H:32])/[H:33])[H:36]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('14\tpi\t15\t2; 16\tsigma\t27\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
σ_C-Cu > π^*_C=C > π^*_C=N [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.C[N-:23][CH:22]=[CH:21][CH2:20][C:10]1=CC=CC=C1 10,11=10,20;20,21=21,22;22,23=23
σ_C-H > π_C=C > π^*_C=C > π^*_C=N [H:13][C:12]1=CC=C([CH:10]=[CH:11]1)[Cu]([Li])c2ccccc2.C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>[H+:13].[Li][Cu](c1ccccc1)C2=CC=[C:12]=[CH:11][CH:10]2[CH2:20][CH:21]=[CH:22][N-:23]C 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
3259

---

[H:22][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:21])[H:20])[Cu:6]([Li:7])[C:5]2=[C:18]([C:17](=[C:16]([C:15](=[C:14]2[H:25])[H:26])[H:27])[H:28])[H:29])[H:24])[H:23].[H:35][C:4](=[C:3]([H:34])/[C:1](=[N:2]/[C:19]([H:30])([H:31])[H:32])/[H:33])[H:36]
('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('17\tpi\t16\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
σ_C-Cu > π^*_C=C > π^*_C=N [Li][Cu:11](c1ccccc1)[C:10]2=CC=CC=C2.C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>[Li][Cu+:11]c1ccccc1.C[N-:23][CH:22]=[CH:21][CH2:20][C:10]1=CC=CC=C1 10,11=10,20;20,21=21,22;22,23=23
π_C=C > π^*_C=C > π^*_C=N [Li][Cu](c1ccccc1)C2=C[CH:10]=[CH:11]C=C2.C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>[Li][Cu](c1ccccc1)C2=C[CH:10]([CH+:11]C=C2)[CH2:20][CH:21]=[CH:22][N-:23]C 10,11=10,20;20,21=21,22;22,23=23
3259

---

[H:25][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:24])[H:23])[C:7]([H:21])([H:22])/[C:4](=[C:3](\[H:19])/[N-:2][C:6]([H:16])([H:17])[H:18])/[H:20])[H:27])[H:26].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10\tsigma\t24\t2')
n_N > π_C=C > σ^*_H-O [H:20][OH2+:21].C[N-:12]/[CH:11]=[CH:10]/Cc1ccccc1>>[H:20][CH:10](Cc1ccccc1)[CH:11]=[N:12]C.[OH2:21] 10,11=10,20;12=11;20,21=21
n_N > π_C=C > σ^*_C-H [H:21][c:20]1cccc(c1)C/[CH:10]=[CH:11]/[N-:12]C.[OH3+]>>[H-:21].C[N:12]=[CH:11][CH:10]1Cc2ccc[c:20]1c2.[OH3+] 10,11=10,20;12=11;20,21=21
3262

---

[H:25][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:24])[H:23])[C:7]([H:21])([H:22])/[C:4](=[C:3](\[H:19])/[N-:2][C:6]([H:16])([H:17])[H:18])/[H:20])[H:27])[H:26].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '21\tsigma\t7\t2')
n_N > π_C=C > σ^*_H-O [H:20][OH2+:21].C[N-:12]/[CH:11]=[CH:10]/Cc1ccccc1>>[H:20][CH:10](Cc1ccccc1)[CH:11]=[N:12]C.[OH2:21] 10,11=10,20;12=11;20,21=21
n_N > π_C=C > σ^*_H-C [H:20][CH:21](/[CH:10]=[CH:11]/[N-:12]C)c1ccccc1.[OH3+]>>[H:20][CH:10]([CH-:21]c1ccccc1)[CH:11]=[N:12]C.[OH3+] 10,11=10,20;12=11;20,21=21
3262

---

[H:25][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:24])[H:23])[C:7]([H:21])([H:22])/[C:4](=[C:3](\[H:19])/[N-:2][C:6]([H:16])([H:17])[H:18])/[H:20])[H:27])[H:26].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tpi\t4\t2', '1\tsigma\t5\t2')
n_N > π_C=C > σ^*_H-O [H:20][OH2+:21].C[N-:12]/[CH:11]=[CH:10]/Cc1ccccc1>>[H:20][CH:10](Cc1ccccc1)[CH:11]=[N:12]C.[OH2:21] 10,11=10,20;12=11;20,21=21
π_C=C > σ^*_H-O [H:20][OH2+:21].C[N-]/[CH:10]=[CH:11]/Cc1ccccc1>>[H:20][CH:10]([CH+:11]Cc1ccccc1)[N-]C.[OH2:21] 10,11=10,20;20,21=21
3262

---

[H:8][C:4](=[C:3]([H:10])[C:1](=[O:2])[H:11])[H:9].[C-:7]#[N:5].[Na+:6]
('7\tsp\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp\tNone\t2', '2\tpi\t1\t2')
n_C > π^*_C=C > π^*_C=O [CH2:20]=[CH:21][CH:22]=[O:23].[C-:10]#N.[Na+]>>[CH2:20]([CH:21]=[CH:22][O-:23])[C:10]#N.[Na+] 10=20;20,21=21,22;22,23=23
n_C > π^*_O=C C=C[CH:21]=[O:20].[C-:10]#N.[Na+]>>C=C[CH-:21][O:20][C:10]#N.[Na+] 10=20;20,21=21
3265

---

[H:8][C:4](=[C:3]([H:10])[C:1](=[O:2])[H:11])[H:9].[C-:7]#[N:5].[Na+:6]
('7\tsp\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp\tNone\t2', '8\tsigma\t4\t2')
n_C > π^*_C=C > π^*_C=O [CH2:20]=[CH:21][CH:22]=[O:23].[C-:10]#N.[Na+]>>[CH2:20]([CH:21]=[CH:22][O-:23])[C:10]#N.[Na+] 10=20;20,21=21,22;22,23=23
n_C > σ^*_H-C [H:20][CH:21]=CC=O.[C-:10]#N.[Na+]>>[H:20][C:10]#N.[CH-:21]=CC=O.[Na+] 10=20;20,21=21
3265

---

[H:8][C:4](=[C:3]([H:10])[C:1](=[O:2])[H:11])[H:9].[C-:7]#[N:5].[Na+:6]
('7\tsp\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsp\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_C > π^*_C=C > π^*_C=O [CH2:20]=[CH:21][CH:22]=[O:23].[C-:10]#N.[Na+]>>[CH2:20]([CH:21]=[CH:22][O-:23])[C:10]#N.[Na+] 10=20;20,21=21,22;22,23=23
n_N > π^*_C=C > π^*_C=O [CH2:20]=[CH:21][CH:22]=[O:23].[C-]#[N:10].[Na+]>>[C-]#[N+:10][CH2:20][CH:21]=[CH:22][O-:23].[Na+] 10=20;20,21=21,22;22,23=23
3265

---

[H:13]/[C:4](=[C:3](/[H:14])\[O-:2])/[C:6]([H:11])([H:12])[C:7]#[N:8].[H:1][O+:5]([H:9])[H:10]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('13\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].C(/[CH:10]=[CH:11]/[O-:12])C#N>>[H:20][CH:10](CC#N)[CH:11]=[O:12].[OH2:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10]/[C:11](=C\[O-])/CC#N.[H:20][OH2+:21]>>[H:10][H:20].C(C#N)/[C+:11]=C/[O-].[OH2:21] 10,11=10,20;20,21=21
3268

---

[H:10015]/[C:10004](=[C:10003](/[C:10006]([H:10012])([H:10013])[H:10014])\[O-:10002])/[C:10007]([H:10016])([H:10017])[C:10008]#[N:10009].[H:15]/[C:4](=[C:3](/[C:6]([H:12])([H:13])[H:14])\[O-:2])/[C:7]([H:16])([H:17])[C:8]#[N:9].[H:1][O+:5]([H:10])[H:11]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10012\tsigma\t10006\t2; 10003\tsigma\t10002\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].C/C(=C\CC#N)/[O-].C/[C:11](=[CH:10]\CC#N)/[O-:12]>>[H:20][CH:10](CC#N)[C:11](=[O:12])C.C/C(=C\CC#N)/[O-].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH2:21]/[C:22](=C\CC#N)/[O-:23].C/[C:11](=[CH:10]\CC#N)/[O-:12].[OH3+]>>[H:20][CH:10](CC#N)[C:11](=[O:12])C.[CH2:21]=[C:22]=CCC#N.[OH3+].[O-2:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
3275

---

[H:8][C:4](=[C:5]([H:10])[C@:1]([C:6]#[N:7])([O-:2])[Cl:3])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_C-Cl C=C[C@:20](C#N)([O-:10])[Cl:21]>>C=C[C@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C C=C[C@:20]([C:21]#N)([O-:10])Cl>>C=C[C@:20](=[O:10])Cl.[C-:21]#N 10=20;20,21=21
3277

---

[H:8][C:4](=[C:5]([H:10])[C@:1]([C:6]#[N:7])([O-:2])[Cl:3])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C=C[C@:20](C#N)([O-:10])[Cl:21]>>C=C[C@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][C:10](=C)[C@:20](C#N)([O-])[Cl:21]>>[H+:11].C=[C:10]=[C@@:20](C#N)[O-].[Cl-:21] 10,11=10,20;20,21=21
3277

---

[H:10008][C:10004](=[C:10005]([H:10010])[C@:10001]([C:10006]#[N:10007])([O-:10002])[Cl:10003])[H:10009].[H:8][C:4](=[C:5]([H:10])[C@:1]([C:6]#[N:7])([O-:2])[Cl:3])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10004\tpi\t10005\t2; 10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C=C[C@](C#N)([O-])Cl.C=C[C@:20](C#N)([O-:10])[Cl:21]>>C=C[C@:20](=[O:10])C#N.C=C[C@](C#N)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-O > π_C=C > σ^*_C-Cl [CH2:10]=[CH:11][C@:12](C#N)([O-:13])Cl.C=C[C@:20](C#N)([O-])[Cl:21]>>C=C[C@@:20]([CH2:10][CH:11]=[C@:12](C#N)Cl)(C#N)[O-].[O:13].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
3279

---

[H:8][C:4](=[C:5]([H:10])[C@@:1]([C:6]#[N:7])([O-:2])[Cl:3])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_C-Cl C=C[C@@:20](C#N)([O-:10])[Cl:21]>>C=C[C@@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C C=C[C@@:20]([C:21]#N)([O-:10])Cl>>C=C[C@@:20](=[O:10])Cl.[C-:21]#N 10=20;20,21=21
3280

---

[H:8][C:4](=[C:5]([H:10])[C@@:1]([C:6]#[N:7])([O-:2])[Cl:3])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tpi\t6\t2')
n_O > σ^*_C-Cl C=C[C@@:20](C#N)([O-:10])[Cl:21]>>C=C[C@@:20](=[O:10])C#N.[Cl-:21] 10=20;20,21=21
n_O > π^*_N#C C=C[C@@]([C:21]#[N:20])([O-:10])Cl>>C=C[C@]1([C-:21]=[N:20][O:10]1)Cl 10=20;20,21=21
3280

---

[H:10008][C:10004](=[C:10005]([H:10010])[C@@:10001]([C:10006]#[N:10007])([O-:10002])[Cl:10003])[H:10009].[H:8][C:4](=[C:5]([H:10])[C@@:1]([C:6]#[N:7])([O-:2])[Cl:3])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10004\tpi\t10005\t2; 10001\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C=C[C@@](C#N)([O-])Cl.C=C[C@@:20](C#N)([O-:10])[Cl:21]>>C=C[C@@:20](=[O:10])C#N.C=C[C@@](C#N)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-C > π_C=C > σ^*_C-Cl [CH2:10]=[CH:11][C@@:12]([C:13]#N)([O-])Cl.C=C[C@@:20](C#N)([O-])[Cl:21]>>C=C[C@:20]([CH2:10][CH:11]=[C@@:12]([O-])Cl)(C#N)[O-].[C+:13]#N.[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
3282

---

[H:16][C:9](=[C:8]([H:15])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:12])([H:13])[H:14])[H:17].[C-:7]#[N:10].[Na+:11]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp\tNone\t2', '12\tsigma\t3\t2; 1\tsigma\t4\t2')
n_C > π^*_C=O C[C:20](=[O:21])OC(=O)C=C.[C-:10]#N.[Na+]>>C[C:20]([C:10]#N)([O-:21])OC(=O)C=C.[Na+] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=O)[O:23]C(=O)C=C.[C-:10]#N.[Na+]>>[H:20][C:10]#N.C=CC(=O)[O-:23].[CH2:21]=[C:22]=O.[Na+] 10=20;20,21=21,22;22,23=23
3283

---

[H:16][C:9](=[C:8]([H:15])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:12])([H:13])[H:14])[H:17].[C-:7]#[N:10].[Na+:11]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('6\tpi\t5\t2; 8\tsigma\t15\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])OC(=O)C=C.[C-:10]#N.[Na+]>>C[C:20]([C:10]#N)([O-:21])OC(=O)C=C.[Na+] 10=20;20,21=21
σ_C-H > π_O=C > π^*_C=O [H:13][C:12](=C)[C:11](=[O:10])O[C:20](=[O:21])C.[C-]#N.[Na+]>>[H+:13].C[C:20]1([O:10][C:11](=[C:12]=C)O1)[O-:21].[C-]#N.[Na+] 10,11=10,20;12,13=11,12;20,21=21
3283

---

[H:10016][C:10009](=[C:10008]([H:10015])[C:10005](=[O:10006])[O:10004][C:10001](=[O:10002])[C:10003]([H:10012])([H:10013])[H:10014])[H:10017].[H:16][C:9](=[C:8]([H:15])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:12])([H:13])[H:14])[H:17].[C-:7]#[N:10].[Na+:11]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC(=O)OC(=O)C=C.C[C:20](=[O:21])OC(=O)C=C.[C-:10]#N.[Na+]>>CC(=O)OC(=O)C=C.C[C:20]([C:10]#N)([O-:21])OC(=O)C=C.[Na+] 10=20;20,21=21
n_O > π^*_C=O CC(=[O:10])OC(=O)C=C.C[C:20](=[O:21])OC(=O)C=C.[C-]#N.[Na+]>>CC(=[O+:10][C:20](C)([O-:21])OC(=O)C=C)OC(=O)C=C.[C-]#N.[Na+] 10=20;20,21=21
3285

---

[H:16][C:9](=[C:8]([H:15])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:12])([H:13])[H:14])[H:17].[C-:7]#[N:10].[Na+:11]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp\tNone\t2', '15\tsigma\t8\t2; 5\tpi\t6\t2')
n_C > π^*_C=O C[C:20](=[O:21])OC(=O)C=C.[C-:10]#N.[Na+]>>C[C:20]([C:10]#N)([O-:21])OC(=O)C=C.[Na+] 10=20;20,21=21
n_C > σ^*_H-C > π^*_C=O [H:20][C:21](=C)[C:22](=[O:23])OC(=O)C.[C-:10]#N.[Na+]>>[H:20][C:10]#N.CC(=O)O[C:22](=[C:21]=C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
3288

---

[H:16][C:9](=[C:8]([H:15])[C:5](=[O:6])[O:4][C:1](=[O:2])[C:3]([H:12])([H:13])[H:14])[H:17].[C-:7]#[N:10].[Na+:11]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('12\tsigma\t3\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])OC(=O)C=C.[C-:10]#N.[Na+]>>C[C:20]([C:10]#N)([O-:21])OC(=O)C=C.[Na+] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][C:20](=[O:21])OC(=O)C=C.[C-]#N.[Na+]>>[H:10][C:20]([CH2+:11])([O-:21])OC(=O)C=C.[C-]#N.[Na+] 10,11=10,20;20,21=21
3288

---

[H:16][C:9](=[C:8]([H:15])[C:1](=[O:2])[O:6][C:4](=[O:5])[C:3]([H:12])([H:13])[H:14])[H:17].[C-:7]#[N:10].[Na+:11]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t16\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC(=O)O[C:20](=[O:21])C=C.[C-:10]#N.[Na+]>>CC(=O)O[C:20](C=C)([C:10]#N)[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]=C[C:20](=[O:21])OC(=O)C.[C-]#N.[Na+]>>[H+:11].CC(=O)O[C:20]1([CH:10]=C1)[O-:21].[C-]#N.[Na+] 10,11=10,20;20,21=21
3291

---

[H:15][C:10](=[C:9]([H:14])[C:7](=[O:8])[O:3][C@:1]([C:5]#[N:6])([C:4]([H:11])([H:12])[H:13])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_O > σ^*_C-O C[C@:20](C#N)([O-:10])[O:21]C(=O)C=C>>C[C@@:20](=[O:10])C#N.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C@:20](C#N)([O-:10])OC(=O)C=C>>[CH3-:21].C=CC(=O)O[C@:20](=[O:10])C#N 10=20;20,21=21
3293

---

[H:15][C:10](=[C:9]([H:14])[C:7](=[O:8])[O:3][C@:1]([C:5]#[N:6])([C:4]([H:11])([H:12])[H:13])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_C-O C[C@:20](C#N)([O-:10])[O:21]C(=O)C=C>>C[C@@:20](=[O:10])C#N.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@:20]([C:21]#N)([O-:10])OC(=O)C=C>>C[C@:20](=[O:10])OC(=O)C=C.[C-:21]#N 10=20;20,21=21
3293

---

[H:15][C:10](=[C:9]([H:14])[C:7](=[O:8])[O:3][C@:1]([C:5]#[N:6])([C:4]([H:11])([H:12])[H:13])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tpi\t9\t2; 7\tsigma\t3\t2')
n_O > σ^*_C-O C[C@:20](C#N)([O-:10])[O:21]C(=O)C=C>>C[C@@:20](=[O:10])C#N.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-O C[C@](C#N)([O-:10])[O:23][C:22](=O)[CH:21]=[CH2:20]>>C[C@@](C#N)([O-:23])[O:10][CH2:20][CH:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
3293

---

[H:15][C:10](=[C:9]([H:14])[C:7](=[O:8])[O:3][C@:1]([C:5]#[N:6])([C:4]([H:11])([H:12])[H:13])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2')
n_O > σ^*_C-O C[C@:20](C#N)([O-:10])[O:21]C(=O)C=C>>C[C@@:20](=[O:10])C#N.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C C[C@](C#N)([O-:10])O[C:21](=[O:20])C=C>>C[C@]1(O[C-:21]([O:20][O:10]1)C=C)C#N 10=20;20,21=21
3293

---

[H:15][C:10](=[C:9]([H:14])[C:7](=[O:8])[O:3][C@@:1]([C:5]#[N:6])([C:4]([H:11])([H:12])[H:13])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@:20](C#N)([O-:10])[O:21]C(=O)C=C>>C[C@:20](=[O:10])C#N.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@@:20](C#N)([O-])[O:21]C(=[O:10])C=C>>C[C@:20](C#N)([O-])[O+:10]=C(C=C)[O-:21] 10=20;20,21=21
3299

---

[H:10015][C:10010](=[C:10009]([H:10014])[C:10007](=[O:10008])[O:10003][C@@:10001]([C:10005]#[N:10006])([C:10004]([H:10011])([H:10012])[H:10013])[O-:10002])[H:10016].[H:15][C:10](=[C:9]([H:14])[C:7](=[O:8])[O:3][C@@:1]([C:5]#[N:6])([C:4]([H:11])([H:12])[H:13])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10004\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@](C#N)([O-])OC(=O)C=C.C[C@@:20](C#N)([O-:10])[O:21]C(=O)C=C>>C[C@:20](=[O:10])C#N.C[C@@](C#N)([O-])OC(=O)C=C.C=CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][C@@:10](C#N)([O-])OC(=O)C=C.C[C@@:20](C#N)([O-])[O:21]C(=O)C=C>>[CH3+:11].C[C@@:20](C#N)([C@:10](C#N)([O-])OC(=O)C=C)[O-].C=CC(=O)[O-:21] 10,11=10,20;20,21=21
3301

---

[H:10015][C:10010](=[C:10009]([H:10014])[C:10007](=[O:10008])[O:10003][C@@:10001]([C:10005]#[N:10006])([C:10004]([H:10011])([H:10012])[H:10013])[O-:10002])[H:10016].[H:15][C:10](=[C:9]([H:14])[C:7](=[O:8])[O:3][C@@:1]([C:5]#[N:6])([C:4]([H:11])([H:12])[H:13])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10006\tpi\t10005\t2; 10001\tsigma\t10004\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@](C#N)([O-])OC(=O)C=C.C[C@@:20](C#N)([O-:10])[O:21]C(=O)C=C>>C[C@:20](=[O:10])C#N.C[C@@](C#N)([O-])OC(=O)C=C.C=CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > π_N#C > σ^*_C-O [CH3:13][C@@:12]([C:11]#[N:10])([O-])OC(=O)C=C.C[C@@:20](C#N)([O-])[O:21]C(=O)C=C>>[CH3+:13].C[C@@:20](C#N)([N:10]=[C:11]=[C@@:12]([O-])OC(=O)C=C)[O-].C=CC(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
3301

---

[H:15][C:8](=[C:7]([H:14])[C@@:1]([C:9]#[N:10])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t4\t2; 5\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](C=C)(C#N)[O-:10]>>CC(=O)[O-:21].C=C[C@@:20](=[O:10])C#N 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=O)[O:23][C@](C=C)(C#N)[O-:10]>>[H:20][O:10][C@@](C=C)(C#N)[O-:23].[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
3302

---

[H:15][C:8](=[C:7]([H:14])[C@@:1]([C:9]#[N:10])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tpi\t9\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](C=C)(C#N)[O-:10]>>CC(=O)[O-:21].C=C[C@@:20](=[O:10])C#N 10=20;20,21=21
n_O > π^*_N#C > σ^*_C-O CC(=O)[O:23][C@:22](C=C)([C:21]#[N:20])[O-:10]>>CC(=O)[O-:23].C=C[C@@:22]1=[C:21]=[N:20][O:10]1 10=20;20,21=21,22;22,23=23
3302

---

[H:15][C:8](=[C:7]([H:14])[C@@:1]([C:9]#[N:10])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](C=C)(C#N)[O-:10]>>CC(=O)[O-:21].C=C[C@@:20](=[O:10])C#N 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]C(=O)[O:21][C@:20](C=C)(C#N)[O-]>>[H:10][C@@:20](C=C)(C#N)[O-].[CH2+:11]C(=O)[O-:21] 10,11=10,20;20,21=21
3302

---

[H:10015][C:10008](=[C:10007]([H:10014])[C@@:10001]([C:10009]#[N:10010])([O-:10002])[O:10003][C:10005](=[O:10006])[C:10004]([H:10011])([H:10012])[H:10013])[H:10016].[H:15][C:8](=[C:7]([H:14])[C@@:1]([C:9]#[N:10])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10007\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)O[C@](C=C)(C#N)[O-].CC(=O)[O:21][C@:20](C=C)(C#N)[O-:10]>>CC(=O)[O-:21].CC(=O)O[C@](C=C)(C#N)[O-].C=C[C@@:20](=[O:10])C#N 10=20;20,21=21
σ_C-C > σ^*_C-O CC(=O)O[C@:10]([CH:11]=C)(C#N)[O-].CC(=O)[O:21][C@:20](C=C)(C#N)[O-]>>CC(=O)[O-:21].CC(=O)O[C@:10](C#N)([C@@:20](C=C)(C#N)[O-])[O-].C=[CH+:11] 10,11=10,20;20,21=21
3304

---

[H:10015][C:10008](=[C:10007]([H:10014])[C@@:10001]([C:10009]#[N:10010])([O-:10002])[O:10003][C:10005](=[O:10006])[C:10004]([H:10011])([H:10012])[H:10013])[H:10016].[H:15][C:8](=[C:7]([H:14])[C@@:1]([C:9]#[N:10])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10008\tpi\t10007\t2; 10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)O[C@](C=C)(C#N)[O-].CC(=O)[O:21][C@:20](C=C)(C#N)[O-:10]>>CC(=O)[O-:21].CC(=O)O[C@](C=C)(C#N)[O-].C=C[C@@:20](=[O:10])C#N 10=20;20,21=21
σ_C-O > π_C=C > σ^*_C-O CC(=O)[O:13][C@:12]([CH:11]=[CH2:10])(C#N)[O-].CC(=O)[O:21][C@:20](C=C)(C#N)[O-]>>CC(=O)[O-:21].CC(=O)[O+:13].C=C[C@:20]([CH2:10][CH:11]=[C@@:12](C#N)[O-])(C#N)[O-] 10,11=10,20;12,13=11,12;20,21=21
3304

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tpi\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C C[C:21](=[O:20])[O-:10].[OH3+]>>C[C-:21]1[O:20][O:10]1.[OH3+] 10=20;20,21=21
3305

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t6\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][OH2+:21].C[C:10](=[O:11])[O-]>>[H:20][C:10](C)([O-])[O+:11].[OH2:21] 10,11=10,20;20,21=21
3305

---

[H:15][C:8](=[C:7]([H:14])[C@:1]([C:9]#[N:10])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tpi\t6\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C=C)(C#N)[O-:10]>>CC(=O)[O-:21].C=C[C@:20](=[O:10])C#N 10=20;20,21=21
n_O > π^*_C=O C[C:20](=[O:21])O[C@@](C=C)(C#N)[O-:10]>>C[C:20]1([O:10][C@](O1)(C=C)C#N)[O-:21] 10=20;20,21=21
3308

---

[H:15][C:8](=[C:7]([H:14])[C@:1]([C:9]#[N:10])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tpi\t9\t2; 1\tsigma\t7\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C=C)(C#N)[O-:10]>>CC(=O)[O-:21].C=C[C@:20](=[O:10])C#N 10=20;20,21=21
n_O > π^*_N#C > σ^*_C-C CC(=O)O[C@@:22]([CH:23]=C)([C:21]#[N:20])[O-:10]>>CC(=O)O[C@@:22]1=[C:21]=[N:20][O:10]1.C=[CH-:23] 10=20;20,21=21,22;22,23=23
3308

---

[H:15][C:8](=[C:7]([H:14])[C@:1]([C:9]#[N:10])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C=C)(C#N)[O-:10]>>CC(=O)[O-:21].C=C[C@:20](=[O:10])C#N 10=20;20,21=21
n_O > σ^*_C-O CC(=[O:10])[O:21][C@@:20](C=C)(C#N)[O-]>>CC(=[O+:10][C@:20](C=C)(C#N)[O-])[O-:21] 10=20;20,21=21
3308

---

[H:10015][C:10008](=[C:10007]([H:10014])[C@:10001]([C:10009]#[N:10010])([O-:10002])[O:10003][C:10005](=[O:10006])[C:10004]([H:10011])([H:10012])[H:10013])[H:10016].[H:15][C:8](=[C:7]([H:14])[C@:1]([C:9]#[N:10])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)O[C@@](C=C)(C#N)[O-].CC(=O)[O:21][C@@:20](C=C)(C#N)[O-:10]>>CC(=O)[O-:21].CC(=O)O[C@@](C=C)(C#N)[O-].C=C[C@:20](=[O:10])C#N 10=20;20,21=21
σ_C-O > σ^*_C-O CC(=O)[O:11][C@@:10](C=C)(C#N)[O-].CC(=O)[O:21][C@@:20](C=C)(C#N)[O-]>>CC(=O)[O-:21].CC(=O)[O+:11].C=C[C@@:10](C#N)([C@:20](C=C)(C#N)[O-])[O-] 10,11=10,20;20,21=21
3310

---

[H:14][C:4](=[C:3]([H:13])[C:1](=[O:2])[O:6][C:5]([H:10])([H:11])[H:12])[H:15].[C-:7]#[N:8].[Na+:9]
('7\tsp\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp\tNone\t2', '4\tpi\t3\t2')
n_C > π^*_C=C > π^*_C=O CO[C:22](=[O:23])[CH:21]=[CH2:20].[C-:10]#N.[Na+]>>CO[C:22](=[CH:21][CH2:20][C:10]#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_C > π^*_C=C COC(=O)[CH:21]=[CH2:20].[C-:10]#N.[Na+]>>COC(=O)[CH-:21][CH2:20][C:10]#N.[Na+] 10=20;20,21=21
3311

---

[H:14][C:4](=[C:3]([H:13])[C:1](=[O:2])[O:6][C:5]([H:10])([H:11])[H:12])[H:15].[C-:7]#[N:8].[Na+:9]
('7\tsp\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp\tNone\t2', '13\tsigma\t3\t2')
n_C > π^*_C=C > π^*_C=O CO[C:22](=[O:23])[CH:21]=[CH2:20].[C-:10]#N.[Na+]>>CO[C:22](=[CH:21][CH2:20][C:10]#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_C > σ^*_H-C [H:20][C:21](=C)C(=O)OC.[C-:10]#N.[Na+]>>[H:20][C:10]#N.COC(=O)[C-:21]=C.[Na+] 10=20;20,21=21
3311

---

[H:14][C:4](=[C:3]([H:13])[C:1](=[O:2])[O:6][C:5]([H:10])([H:11])[H:12])[H:15].[C-:7]#[N:8].[Na+:9]
('7\tsp\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t5\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_C > π^*_C=C > π^*_C=O CO[C:22](=[O:23])[CH:21]=[CH2:20].[C-:10]#N.[Na+]>>CO[C:22](=[CH:21][CH2:20][C:10]#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_O-C > π^*_C=C > π^*_C=O [CH3:11][O:10][C:22](=[O:23])[CH:21]=[CH2:20].[C-]#N.[Na+]>>[CH3+:11].[C-]#N.[CH2:20]1[CH:21]=[C:22]([O:10]1)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3311

---

[H:10014][C:10004](=[C:10003]([H:10013])[C:10001](=[O:10002])[O:10006][C:10005]([H:10010])([H:10011])[H:10012])[H:10015].[H:14][C:4](=[C:3]([H:13])[C:1](=[O:2])[O:6][C:5]([H:10])([H:11])[H:12])[H:15].[C-:7]#[N:8].[Na+:9]
('7\tsp\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tpi\t10004\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_C > π^*_C=C > π^*_C=O COC(=O)C=C.CO[C:22](=[O:23])[CH:21]=[CH2:20].[C-:10]#N.[Na+]>>COC(=O)C=C.CO[C:22](=[CH:21][CH2:20][C:10]#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
π_C=C > π_O=C > π^*_C=C > π^*_C=O CO[C:11](=[O:10])[CH:12]=[CH2:13].CO[C:22](=[O:23])[CH:21]=[CH2:20].[C-]#N.[Na+]>>CO[C:11](=[CH:12][CH2+:13])[O:10][CH2:20][CH:21]=[C:22]([O-:23])OC.[C-]#N.[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
3313

---

[H:16]/[C:4](=[C:3](/[O-:2])\[O:7][C:6]([H:13])([H:14])[H:15])/[C:8]([H:17])([H:18])[C:9]#[N:10].[H:1][O+:5]([H:11])[H:12]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tsigma\t13\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CO/[C:11](=[CH:10]/CC#N)/[O-:12]>>[H:20][CH:10](CC#N)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_H-O [H:11][CH2:10]O/C(=C/CC#N)/[O-].[H:20][OH2+:21]>>[H+:11].[H:20][CH2:10]O/C(=C/CC#N)/[O-].[OH2:21] 10,11=10,20;20,21=21
3314

---

[H:16]/[C:4](=[C:3](/[O-:2])\[O:7][C:6]([H:13])([H:14])[H:15])/[C:8]([H:17])([H:18])[C:9]#[N:10].[H:1][O+:5]([H:11])[H:12]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 7\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CO/[C:11](=[CH:10]/CC#N)/[O-:12]>>[H:20][CH:10](CC#N)[C:11](=[O:12])OC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].C[O:12]/[C:11](=[CH:10]/CC#N)/[O-]>>[H:20][CH:10](CC#N)[C:11](=[O+:12]C)[O-].[OH2:21] 10,11=10,20;12=11;20,21=21
3314

---

[H:10016]/[C:10004](=[C:10003](/[O-:10002])\[O:10007][C:10006]([H:10013])([H:10014])[H:10015])/[C:10008]([H:10017])([H:10018])[C:10009]#[N:10010].[H:16]/[C:4](=[C:3](/[O-:2])\[O:7][C:6]([H:13])([H:14])[H:15])/[C:8]([H:17])([H:18])[C:9]#[N:10].[H:1][O+:5]([H:11])[H:12]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10017\tsigma\t10008\t2; 10004\tsigma\t10016\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CO/C(=C/CC#N)/[O-].CO/[C:11](=[CH:10]/CC#N)/[O-:12]>>[H:20][CH:10](CC#N)[C:11](=[O:12])OC.CO/C(=C/CC#N)/[O-].[OH2:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][CH:21](C#N)/[C:22](=C(\[O-])/OC)/[H:23].CO/[C:11](=[CH:10]/CC#N)/[O-:12].[OH3+]>>[H-:23].[H:20][CH:10](CC#N)[C:11](=[O:12])OC.COC(=[C:22]=[CH:21]C#N)[O-].[OH3+] 10,11=10,20;12=11;20,21=21,22;22,23=23
3315

---

[H:24][C:4](=[C:3]([H:23])[C:1](=[O:2])[N:8]([C:6]([H:16])([H:17])[C:5]([H:13])([H:14])[H:15])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[H:25].[C-:7]#[N:11].[Na+:12]
('7\tsp\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp\tNone\t2', '18\tsigma\t9\t2; 8\tsigma\t6\t2')
n_C > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].[C-:10]#N.[Na+]>>CCN(CC)[C:22](=[CH:21][CH2:20][C:10]#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_C > σ^*_H-C > σ^*_N-C [H:20][CH:21](C)[N:22]([CH2:23]C)C(=O)C=C.[C-:10]#N.[Na+]>>[H:20][C:10]#N.C[CH2-:23].C[CH:21]=[N:22]C(=O)C=C.[Na+] 10=20;20,21=21,22;22,23=23
3317

---

[H:24][C:4](=[C:3]([H:23])[C:1](=[O:2])[N:8]([C:6]([H:16])([H:17])[C:5]([H:13])([H:14])[H:15])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[H:25].[C-:7]#[N:11].[Na+:12]
('7\tsp\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp\tNone\t2', '3\tsigma\t1\t2')
n_C > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].[C-:10]#N.[Na+]>>CCN(CC)[C:22](=[CH:21][CH2:20][C:10]#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_C > σ^*_C-C CCN(CC)[C:21](=O)[CH:20]=C.[C-:10]#N.[Na+]>>CCN(CC)[C-:21]=O.C=[CH:20][C:10]#N.[Na+] 10=20;20,21=21
3317

---

[H:24][C:4](=[C:3]([H:23])[C:1](=[O:2])[N:8]([C:6]([H:16])([H:17])[C:5]([H:13])([H:14])[H:15])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[H:25].[C-:7]#[N:11].[Na+:12]
('7\tsp\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp\tNone\t2', '4\tpi\t3\t2')
n_C > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].[C-:10]#N.[Na+]>>CCN(CC)[C:22](=[CH:21][CH2:20][C:10]#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_C > π^*_C=C CCN(CC)C(=O)[CH:21]=[CH2:20].[C-:10]#N.[Na+]>>CCN(CC)C(=O)[CH-:21][CH2:20][C:10]#N.[Na+] 10=20;20,21=21
3317

---

[H:24][C:4](=[C:3]([H:23])[C:1](=[O:2])[N:8]([C:6]([H:16])([H:17])[C:5]([H:13])([H:14])[H:15])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[H:25].[C-:7]#[N:11].[Na+:12]
('7\tsp\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp\tNone\t2', '16\tsigma\t6\t2')
n_C > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].[C-:10]#N.[Na+]>>CCN(CC)[C:22](=[CH:21][CH2:20][C:10]#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_C > σ^*_H-C [H:20][CH:21](C)N(CC)C(=O)C=C.[C-:10]#N.[Na+]>>[H:20][C:10]#N.CCN([CH-:21]C)C(=O)C=C.[Na+] 10=20;20,21=21
3317

---

[H:10024][C:10004](=[C:10003]([H:10023])[C:10001](=[O:10002])[N:10008]([C:10006]([H:10016])([H:10017])[C:10005]([H:10013])([H:10014])[H:10015])[C:10009]([H:10018])([H:10019])[C:10010]([H:10020])([H:10021])[H:10022])[H:10025].[H:24][C:4](=[C:3]([H:23])[C:1](=[O:2])[N:8]([C:6]([H:16])([H:17])[C:5]([H:13])([H:14])[H:15])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[H:25].[C-:7]#[N:11].[Na+:12]
('7\tsp\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10003\tpi\t10004\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_C > π^*_C=C > π^*_C=O CCN(CC)C(=O)C=C.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].[C-:10]#N.[Na+]>>CCN(CC)C(=O)C=C.CCN(CC)[C:22](=[CH:21][CH2:20][C:10]#N)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
π_C=C > π^*_C=C > π^*_C=O CCN(CC)C(=O)[CH:10]=[CH2:11].CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].[C-]#N.[Na+]>>CCN(CC)[C:22](=[CH:21][CH2:20][CH:10]([CH2+:11])C(=O)N(CC)CC)[O-:23].[C-]#N.[Na+] 10,11=10,20;20,21=21,22;22,23=23
3319

---

[H:26]/[C:4](=[C:3](\[N:8]([C:7]([H:19])([H:20])[C:6]([H:16])([H:17])[H:18])[C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[H:25])/[O-:2])/[C:11]([H:27])([H:28])[C:12]#[N:13].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 8\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN(CC)/[C:11](=[CH:10]/CC#N)/[O-:12]>>[H:20][CH:10](CC#N)[C:11](=[O:12])N(CC)CC.[OH2:21] 10,11=10,20;12=11;20,21=21
n_N > π_C=C > σ^*_H-O [H:20][OH2+:21].CC[N:12](CC)/[C:11](=[CH:10]/CC#N)/[O-]>>[H:20][CH:10](CC#N)[C:11](=[N+:12](CC)CC)[O-].[OH2:21] 10,11=10,20;12=11;20,21=21
3320

---

[H:26]/[C:4](=[C:3](\[N:8]([C:7]([H:19])([H:20])[C:6]([H:16])([H:17])[H:18])[C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[H:25])/[O-:2])/[C:11]([H:27])([H:28])[C:12]#[N:13].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tpi\t4\t2; 11\tsigma\t12\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN(CC)/[C:11](=[CH:10]/CC#N)/[O-:12]>>[H:20][CH:10](CC#N)[C:11](=[O:12])N(CC)CC.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN(CC)/[C:10](=[CH:11]/[CH2:12][C:13]#N)/[O-]>>[H:20][C:10]([CH:11]=[CH2:12])(N(CC)CC)[O-].[C+:13]#N.[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
3320

---

[H:26]/[C:4](=[C:3](\[N:8]([C:7]([H:19])([H:20])[C:6]([H:16])([H:17])[H:18])[C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[H:25])/[O-:2])/[C:11]([H:27])([H:28])[C:12]#[N:13].[H:10001][O+:10005]([H:10014])[H:10015].[H:1][O+:5]([H:14])[H:15]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH2+:21].CCN(CC)/[C:11](=[CH:10]/CC#N)/[O-:12].[OH3+]>>[H:20][CH:10](CC#N)[C:11](=[O:12])N(CC)CC.[OH3+].[OH2:21] 10,11=10,20;12=11;20,21=21
σ_H-O > σ^*_H-O [H:10][OH2+:11].[H:20][OH2+:21].CCN(CC)/C(=C/CC#N)/[O-]>>[H:10][H:20].CCN(CC)/C(=C/CC#N)/[O-].[OH2:21].[OH2+2:11] 10,11=10,20;20,21=21
3322

---

[H:8][C:4](=[C:3]([H:10])[C:1]#[N:2])[H:9].[C-:7]#[N:5].[Na+:6]
('7\tsp\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t10\t2')
n_C > π^*_C=C > π^*_C#N [CH2:20]=[CH:21][C:22]#[N:23].[C-:10]#N.[Na+]>>[CH2:20]([CH:21]=[C:22]=[N-:23])[C:10]#N.[Na+] 10=20;20,21=21,22;22,23=23
n_C > π^*_N#C > σ^*_C-H [H:23][C:22](=C)[C:21]#[N:20].[C-:10]#N.[Na+]>>[H-:23].C=[C:22]=[C:21]=[N:20][C:10]#N.[Na+] 10=20;20,21=21,22;22,23=23
3323

---

[H:13][C:4](=[C:6]=[N-:2])[C:3]([H:11])([H:12])[C:7]#[N:8].[H:1][O+:5]([H:9])[H:10]
('2\tsp2\tNone\t2', '1\tsigma\t5\t2') ('2\tsp2\tNone\t2', '6\tpi\t4\t2; 3\tsigma\t11\t2')
n_N > σ^*_H-O [H:20][OH2+:21].C(C=C=[N-:10])C#N>>[H:20][N:10]=C=CCC#N.[OH2:21] 10=20;20,21=21
n_N > π^*_C=C > σ^*_C-H [H:23][CH:22]([CH:21]=[C:20]=[N-:10])C#N.[OH3+]>>[H-:23].[CH:21](=[CH:22]C#N)[C:20]#[N:10].[OH3+] 10=20;20,21=21,22;22,23=23
3326

---

[H:13][C:4](=[C:6]=[N-:2])[C:3]([H:11])([H:12])[C:7]#[N:8].[H:1][O+:5]([H:9])[H:10]
('2\tsp2\tNone\t2', '1\tsigma\t5\t2') ('2\tsp2\tNone\t2', '7\tpi\t8\t2')
n_N > σ^*_H-O [H:20][OH2+:21].C(C=C=[N-:10])C#N>>[H:20][N:10]=C=CCC#N.[OH2:21] 10=20;20,21=21
n_N > π^*_C#N C(C=C=[N-:10])[C:20]#[N:21].[OH3+]>>C1C=C=[N:10][C:20]1=[N-:21].[OH3+] 10=20;20,21=21
3326

---

[H:13][C:4](=[C:6]=[N-:2])[C:3]([H:11])([H:12])[C:7]#[N:8].[H:1][O+:5]([H:9])[H:10]
('2\tsp2\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t4\t2', '1\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][OH2+:21].C(C=C=[N-:10])C#N>>[H:20][N:10]=C=CCC#N.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH2:10]([CH:11]=C=[N-])C#N>>[H:20][CH2:10]C#N.[CH+:11]=C=[N-].[OH2:21] 10,11=10,20;20,21=21
3326

---

[H:14][C:4](=[C:3]([H:13])/[C:1](=[N:2]/[C:5]([H:9])([H:10])[H:11])/[H:12])[H:15].[C-:7]#[N:6].[Na+:8]
('7\tsp\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp\tNone\t2', '3\tsigma\t1\t2')
n_C > π^*_C=C > π^*_C=N C/[N:23]=[CH:22]/[CH:21]=[CH2:20].[C-:10]#N.[Na+]>>C[N-:23][CH:22]=[CH:21][CH2:20][C:10]#N.[Na+] 10=20;20,21=21,22;22,23=23
n_C > σ^*_C-C C/N=[CH:21]/[CH:20]=C.[C-:10]#N.[Na+]>>[H]/[C-:21]=N/C.C=[CH:20][C:10]#N.[Na+] 10=20;20,21=21
3329

---

[H:14][C:4](=[C:3]([H:13])/[C:1](=[N:2]/[C:5]([H:9])([H:10])[H:11])/[H:12])[H:15].[C-:7]#[N:6].[Na+:8]
('7\tsp\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp\tNone\t2', '3\tsigma\t13\t2')
n_C > π^*_C=C > π^*_C=N C/[N:23]=[CH:22]/[CH:21]=[CH2:20].[C-:10]#N.[Na+]>>C[N-:23][CH:22]=[CH:21][CH2:20][C:10]#N.[Na+] 10=20;20,21=21,22;22,23=23
n_C > σ^*_C-H [H:21][C:20](=C)/C=N/C.[C-:10]#N.[Na+]>>[H-:21].C/N=C/[C:20](=C)[C:10]#N.[Na+] 10=20;20,21=21
3329

---

[H:14][C:4](=[C:3]([H:13])/[C:1](=[N:2]/[C:5]([H:9])([H:10])[H:11])/[H:12])[H:15].[C-:7]#[N:6].[Na+:8]
('7\tsp\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsp\tNone\t2', '14\tsigma\t4\t2')
n_C > π^*_C=C > π^*_C=N C/[N:23]=[CH:22]/[CH:21]=[CH2:20].[C-:10]#N.[Na+]>>C[N-:23][CH:22]=[CH:21][CH2:20][C:10]#N.[Na+] 10=20;20,21=21,22;22,23=23
n_C > σ^*_H-C [H:20][CH:21]=C/C=N/C.[C-:10]#N.[Na+]>>[H:20][C:10]#N.C/N=C/C=[CH-:21].[Na+] 10=20;20,21=21
3329

---

[H:16]/[C:4](=[C:3](/[H:15])\[N-:2][C:6]([H:12])([H:13])[H:14])/[C:7]([H:17])([H:18])[C:8]#[N:9].[H:1][O+:5]([H:10])[H:11]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_N > π_C=C > σ^*_H-O [H:20][OH2+:21].C[N-:12]/[CH:11]=[CH:10]/CC#N>>[H:20][CH:10](CC#N)[CH:11]=[N:12]C.[OH2:21] 10,11=10,20;12=11;20,21=21
n_N > π_C=C > σ^*_C-C C[N-:12]/[CH:11]=[CH:10]/[CH2:20][C:21]#N.[OH3+]>>C[N:12]=[CH:11][CH:10]=[CH2:20].[C-:21]#N.[OH3+] 10,11=10,20;12=11;20,21=21
3332

---

[H:16]/[C:4](=[C:3](/[H:15])\[N-:2][C:6]([H:12])([H:13])[H:14])/[C:7]([H:17])([H:18])[C:8]#[N:9].[H:1][O+:5]([H:10])[H:11]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tsigma\t12\t2', '1\tsigma\t5\t2')
n_N > π_C=C > σ^*_H-O [H:20][OH2+:21].C[N-:12]/[CH:11]=[CH:10]/CC#N>>[H:20][CH:10](CC#N)[CH:11]=[N:12]C.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_H-O [H:11][CH2:10][N-]/C=C/CC#N.[H:20][OH2+:21]>>[H+:11].[H:20][CH2:10][N-]/C=C/CC#N.[OH2:21] 10,11=10,20;20,21=21
3332

---

[H:16]/[C:4](=[C:3](/[H:15])\[N-:2][C:6]([H:12])([H:13])[H:14])/[C:7]([H:17])([H:18])[C:8]#[N:9].[H:1][O+:5]([H:10])[H:11]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('9\tpi\t8\t2; 7\tsigma\t17\t2', '1\tsigma\t5\t2')
n_N > π_C=C > σ^*_H-O [H:20][OH2+:21].C[N-:12]/[CH:11]=[CH:10]/CC#N>>[H:20][CH:10](CC#N)[CH:11]=[N:12]C.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_N#C > σ^*_H-O [H:13][CH:12](/C=C/[N-]C)[C:11]#[N:10].[H:20][OH2+:21]>>[H+:13].[H:20][N:10]=[C:11]=[CH:12]/C=C/[N-]C.[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
3332

---

[H:16]/[C:4](=[C:3](/[H:15])\[N-:2][C:6]([H:12])([H:13])[H:14])/[C:7]([H:17])([H:18])[C:8]#[N:9].[H:1][O+:5]([H:10])[H:11]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('17\tsigma\t7\t2', '1\tsigma\t5\t2')
n_N > π_C=C > σ^*_H-O [H:20][OH2+:21].C[N-:12]/[CH:11]=[CH:10]/CC#N>>[H:20][CH:10](CC#N)[CH:11]=[N:12]C.[OH2:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](/C=C/[N-]C)C#N.[H:20][OH2+:21]>>[H:10][H:20].C[N-]/C=C/[CH+:11]C#N.[OH2:21] 10,11=10,20;20,21=21
3332

---

[H:13][C:4]([H:14])([H:15])[C:6]([H:16])([H:17])[C@:7]([H:8])([C:9]([H:18])([H:19])[H:20])[O:3][Mg:2][Br:10].[H:1][O+:5]([H:11])[H:12]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('6\tsigma\t7\t2', '1\tsigma\t5\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].CC[C@H](C)[O:10][Mg:11]Br>>[H:20][O:10][C@@H](C)CC.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[CH2:10][C@H:11](C)O[Mg]Br>>[H:20][CH2:10]C.C[C@@H+:11]O[Mg]Br.[OH2:21] 10,11=10,20;20,21=21
3338

---

[H:13][C:4]([H:14])([H:15])[C:6]([H:16])([H:17])[C@@:7]([H:8])([C:9]([H:18])([H:19])[H:20])[O:3][Mg:2][Br:10].[H:1][O+:5]([H:11])[H:12]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('7\tsigma\t6\t2', '1\tsigma\t5\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].CC[C@@H](C)[O:10][Mg:11]Br>>[H:20][O:10][C@H](C)CC.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[CH2:11][C@@H:10](C)O[Mg]Br>>[H][C@@:10]([H:20])(C)O[Mg]Br.C[CH2+:11].[OH2:21] 10,11=10,20;20,21=21
3341

---

[H:13][C:4]([H:14])([H:15])[C:6]([H:16])([H:17])[C@@:7]([H:8])([C:9]([H:18])([H:19])[H:20])[O:3][Mg:2][Br:10].[H:1][O+:5]([H:11])[H:12]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('7\tsigma\t9\t2', '1\tsigma\t5\t2')
σ_O-Mg > σ^*_H-O [H:20][OH2+:21].CC[C@@H](C)[O:10][Mg:11]Br>>[H:20][O:10][C@H](C)CC.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC[C@@H:10]([CH3:11])O[Mg]Br>>[H][C@@:10]([H:20])(CC)O[Mg]Br.[CH3+:11].[OH2:21] 10,11=10,20;20,21=21
3341

---

[H:9][C:4]([H:10])([H:11])[C:5](=[O:6])[O:7][C@:1]([C:8]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t9\t2')
n_O > σ^*_C-Cl CC(=O)O[C@:20](C)([O-:10])[Cl:21]>>CC(=O)O[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=O)O[C@](C)([O-:10])Cl>>[H-:21].C[C@@]1([O:10][CH2:20]C(=O)O1)Cl 10=20;20,21=21
3347

---

[H:9][C:4]([H:10])([H:11])[C:5](=[O:6])[O:7][C@:1]([C:8]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tpi\t5\t2; 4\tsigma\t9\t2')
n_O > σ^*_C-Cl CC(=O)O[C@:20](C)([O-:10])[Cl:21]>>CC(=O)O[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])O[C@](C)([O-:10])Cl>>[H-:23].C[C@]1(O[C:21](=[CH2:22])[O:20][O:10]1)Cl 10=20;20,21=21,22;22,23=23
3347

---

[H:9][C:4]([H:10])([H:11])[C:5](=[O:6])[O:7][C@:1]([C:8]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tpi\t6\t2')
n_O > σ^*_C-Cl CC(=O)O[C@:20](C)([O-:10])[Cl:21]>>CC(=O)O[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > π^*_C=O C[C:20](=[O:21])O[C@](C)([O-:10])Cl>>C[C:20]1(O[C@@]([O:10]1)(C)Cl)[O-:21] 10=20;20,21=21
3347

---

[H:9][C:4]([H:10])([H:11])[C:5](=[O:6])[O:7][C@:1]([C:8]([H:12])([H:13])[H:14])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CC(=O)O[C@:20](C)([O-:10])[Cl:21]>>CC(=O)O[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
σ_O-C > σ^*_C-Cl C[C:11](=O)[O:10][C@:20](C)([O-])[Cl:21]>>C[C+:11]=O.C[C@:20](=[O:10])[O-].[Cl-:21] 10,11=10,20;20,21=21
3347

---

[H:14][C:7]([H:15])([H:16])[C:2](=[N:1][H:17])[O-:3].[H:9][C:6]([H:10])([H:11])[C:4]([H:12])([H:13])[Br:5].[Na+:8]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '8\ts\tNone\t0')
n_O > π_N=C > σ^*_C-Br C[CH2:20][Br:21].C[C:11](=[NH:10])[O-:12].[Na+]>>C[CH2:20][NH:10][C:11](=[O:12])C.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_N=C > p_Na CCBr.C[C:11](=[NH:10])[O-:12].[Na+:20]>>CCBr.C[C:11](=[O:12])[NH:10][Na:20] 10,11=10,20;12=11
3353

---

[H:24][c:6]1[c:7]([c:8]([c:9]2[c:10]([c:11]1[H:27])[C:12](=[O:13])[N-:1][C:14]2=[O:15])[H:26])[H:25].[H:17][C:2]([H:18])([H:19])[C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[Br:5].[Na+:16]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('12\tsigma\t10\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-Br CC[CH2:20][Br:21].c1ccc2c(c1)C(=O)[N-:10]C2=O.[Na+]>>CC[CH2:20][N:10]1C(=O)c2ccccc2C1=O.[Na+].[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Br CC[CH2:20][Br:21].c1ccc2[c:11](c1)[C:10](=O)[N-]C2=O.[Na+]>>CC[CH2:20][C:10](=O)[N-]C(=O)c1cccc[c+:11]1.[Na+].[Br-:21] 10,11=10,20;20,21=21
3356

---

[H:24][c:6]1[c:7]([c:8]([c:9]2[c:10]([c:11]1[H:27])[C:12](=[O:13])[N-:1][C:14]2=[O:15])[H:26])[H:25].[H:10017][C:10002]([H:10018])([H:10019])[C:10003]([H:10020])([H:10021])[C:10004]([H:10022])([H:10023])[Br:10005].[H:17][C:2]([H:18])([H:19])[C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[Br:5].[Na+:16]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-Br CCCBr.CC[CH2:20][Br:21].c1ccc2c(c1)C(=O)[N-:10]C2=O.[Na+]>>CC[CH2:20][N:10]1C(=O)c2ccccc2C1=O.CCCBr.[Na+].[Br-:21] 10=20;20,21=21
n_Br > σ^*_C-Br CCC[Br:10].CC[CH2:20][Br:21].c1ccc2c(c1)C(=O)[N-]C2=O.[Na+]>>CCC[Br+:10][CH2:20]CC.c1ccc2c(c1)C(=O)[N-]C2=O.[Na+].[Br-:21] 10=20;20,21=21
3358

---

[H:25][c:9]1[c:8]([c:13]([c:12]2[c:11]([c:10]1[H:26])[C:2](=[N:1][C:14]2=[O:15])[O-:3])[H:27])[H:24].[H:17][C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[C:4]([H:22])([H:23])[Br:5].[Na+:16]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '20\tsigma\t7\t2; 6\tsigma\t17\t2')
n_O > π_N=C > σ^*_C-Br CC[CH2:20][Br:21].c1ccc2c(c1)[C:11](=[N:10]C2=O)[O-:12].[Na+]>>CC[CH2:20][N:10]1[C:11](=[O:12])c2ccccc2C1=O.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_N=C > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])CBr.c1ccc2c(c1)[C:11](=[N:10]C2=O)[O-:12].[Na+]>>[H-:23].[H:20][N:10]1[C:11](=[O:12])c2ccccc2C1=O.[CH2:22]=[CH:21]CBr.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
3359

---

[H:25][c:9]1[c:8]([c:13]([c:12]2[c:11]([c:10]1[H:26])[C:2](=[N:1][C:14]2=[O:15])[O-:3])[H:27])[H:24].[H:17][C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[C:4]([H:22])([H:23])[Br:5].[Na+:16]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '15\tpi\t14\t2; 12\tpi\t11\t2')
n_O > π_N=C > σ^*_C-Br CC[CH2:20][Br:21].c1ccc2c(c1)[C:11](=[N:10]C2=O)[O-:12].[Na+]>>CC[CH2:20][N:10]1[C:11](=[O:12])c2ccccc2C1=O.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_N=C > π^*_O=C > π^*_C:C CCCBr.c1cc[c:22]2[c:23](c1)[C:11](=[N:10][C:21]2=[O:20])[O-:12].[Na+]>>CCCBr.c1cc[c:22]2=[C:21]3[N:10]([O:20]3)[C:11](=[O:12])[c-:23]2c1.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
3359

---

[H:25][c:9]1[c:8]([c:13]([c:12]2[c:11]([c:10]1[H:26])[C:2](=[N:1][C:14]2=[O:15])[O-:3])[H:27])[H:24].[H:17][C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[C:4]([H:22])([H:23])[Br:5].[Na+:16]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('11\tpi\t12\t2', '4\tsigma\t5\t2')
n_O > π_N=C > σ^*_C-Br CC[CH2:20][Br:21].c1ccc2c(c1)[C:11](=[N:10]C2=O)[O-:12].[Na+]>>CC[CH2:20][N:10]1[C:11](=[O:12])c2ccccc2C1=O.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
π_C:C > σ^*_C-Br CC[CH2:20][Br:21].c1cc[c:11]2[c:10](c1)C(=NC2=O)[O-].[Na+]>>CC[CH2:20][c:10]12cccc[c+:11]1C(=O)N=C2[O-].[Na+].[Br-:21] 10,11=10,20;20,21=21
3359

---

[H:25][c:9]1[c:8]([c:13]([c:12]2[c:11]([c:10]1[H:26])[C:2](=[N:1][C:14]2=[O:15])[O-:3])[H:27])[H:24].[H:17][C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[C:4]([H:22])([H:23])[Br:5].[Na+:16]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('9\tpi\t10\t2; 11\tpi\t12\t2', '4\tsigma\t5\t2')
n_O > π_N=C > σ^*_C-Br CC[CH2:20][Br:21].c1ccc2c(c1)[C:11](=[N:10]C2=O)[O-:12].[Na+]>>CC[CH2:20][N:10]1[C:11](=[O:12])c2ccccc2C1=O.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
π_C:C > π_C:C > σ^*_C-Br CC[CH2:20][Br:21].[cH:10]1cc[c:13]2[c:12]([cH:11]1)C(=NC2=O)[O-].[Na+]>>CC[CH2:20][cH:10]1cc[c+:13]2[c:12]([cH:11]1)C(=NC2=O)[O-].[Na+].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
3359

---

[H:25][c:9]1[c:8]([c:13]([c:12]2[c:11]([c:10]1[H:26])[C:2](=[N:1][C:14]2=[O:15])[O-:3])[H:27])[H:24].[H:17][C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[C:4]([H:22])([H:23])[Br:5].[Na+:16]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('24\tsigma\t8\t2', '4\tsigma\t5\t2')
n_O > π_N=C > σ^*_C-Br CC[CH2:20][Br:21].c1ccc2c(c1)[C:11](=[N:10]C2=O)[O-:12].[Na+]>>CC[CH2:20][N:10]1[C:11](=[O:12])c2ccccc2C1=O.[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_C-Br [H:10][c:11]1ccc2c(c1)C(=O)N=C2[O-].CC[CH2:20][Br:21].[Na+]>>[H:10][CH2:20]CC.c1cc2c(c[c+:11]1)C(=O)N=C2[O-].[Na+].[Br-:21] 10,11=10,20;20,21=21
3359

---

[H:16][c:4]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:17])[H:18])[C:1](=[O:2])[Cl:11])[H:19])[H:20].[H:12][C:3]([H:13])([H:14])[O:5][H:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > π^*_C=O C[OH:10].c1ccc(cc1)[C:20](=[O:21])Cl>>C[OH+:10][C:20](c1ccccc1)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_C:C C[OH:10].c1cc[c:21]([cH:20]c1)C(=O)Cl>>C[OH+:10][cH:20]1cccc[c-:21]1C(=O)Cl 10=20;20,21=21
3362

---

[H:16][c:4]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:17])[H:18])[C:1](=[O:2])[Cl:11])[H:19])[H:20].[H:12][C:3]([H:13])([H:14])[O:5][H:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t10\t2; 9\tpi\t8\t2')
n_O > π^*_C=O C[OH:10].c1ccc(cc1)[C:20](=[O:21])Cl>>C[OH+:10][C:20](c1ccccc1)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[c:23]([cH:22]1)C(=O)Cl.C[OH:10]>>[H:20][OH+:10]C.[cH:22]=[c:21]c=cc=[c-:23]C(=O)Cl 10=20;20,21=21,22;22,23=23
3362

---

[H:16][c:4]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:17])[H:18])[C:1](=[O:2])[Cl:11])[H:19])[H:20].[H:12][C:3]([H:13])([H:14])[O:5][H:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t11\t2')
n_O > π^*_C=O C[OH:10].c1ccc(cc1)[C:20](=[O:21])Cl>>C[OH+:10][C:20](c1ccccc1)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_C-Cl C[OH:10].c1ccc(cc1)[C:20](=O)[Cl:21]>>C[OH+:10][C:20](=O)c1ccccc1.[Cl-:21] 10=20;20,21=21
3362

---

[H:16][c:4]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:17])[H:18])[C:1](=[O:2])[Cl:11])[H:19])[H:20].[H:12][C:3]([H:13])([H:14])[O:5][H:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > π^*_C=O C[OH:10].c1ccc(cc1)[C:20](=[O:21])Cl>>C[OH+:10][C:20](c1ccccc1)([O-:21])Cl 10=20;20,21=21
n_O > π^*_O=C C[OH:10].c1ccc(cc1)[C:21](=[O:20])Cl>>C[OH+:10][O:20][C-:21](c1ccccc1)Cl 10=20;20,21=21
3362

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@:5]([O-:12])([O@+:1]([H:2])[C:4]([H:14])([H:15])[H:16])[Cl:13])[H:21])[H:20].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O@+:21](C)[C@](c1ccccc1)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[O:21][C@](c1ccccc1)([O-])Cl 10=20;20,21=21
n_O > σ^*_O-C [CH3:21][O@@H+:20][C@](c1ccccc1)([O-])Cl.[OH2:10]>>[CH3-:21].c1ccc(cc1)[C@]([O-])([O@@H+:20][OH2+:10])Cl 10=20;20,21=21
3365

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@:5]([O-:12])([O@+:1]([H:2])[C:4]([H:14])([H:15])[H:16])[Cl:13])[H:21])[H:20].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tpi\t11\t2')
n_O > σ^*_H-O [H:20][O@+:21](C)[C@](c1ccccc1)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[O:21][C@](c1ccccc1)([O-])Cl 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C C[O@@H+][C@]([c:22]1[cH:23]cc[cH:20][cH:21]1)([O-])Cl.[OH2:10]>>[cH-:23]=cc=[cH:20][OH2+:10].[cH:21]=[c:22][C@]([O-])([O@H+]C)Cl 10=20;20,21=21,22;22,23=23
3365

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@:5]([O-:12])([O@+:1]([H:2])[C:4]([H:14])([H:15])[H:16])[Cl:13])[H:21])[H:20].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t11\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O@+:21](C)[C@](c1ccccc1)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[O:21][C@](c1ccccc1)([O-])Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1[C@]([O-])([O@H+]C)Cl.[OH2:10]>>[H:20][OH2+:10].C[O@@H+][C@]([c:22]1[cH-:23]ccc[c:21]1)([O-])Cl 10=20;20,21=21,22;22,23=23
3365

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@:5]([O-:12])([O@+:1]([H:2])[C:4]([H:14])([H:15])[H:16])[Cl:13])[H:21])[H:20].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '17\tsigma\t7\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O@+:21](C)[C@](c1ccccc1)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[O:21][C@](c1ccccc1)([O-])Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1[C@]([O-])([O@H+]C)Cl.[OH2:10]>>[H:20][OH2+:10].C[O@@H+][C@](c1c[cH][cH-:23][cH:22][c:21]1)([O-])Cl 10=20;20,21=21,22;22,23=23
3365

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@:5]([O-:12])([O@+:1]([H:2])[C:4]([H:14])([H:15])[H:16])[Cl:13])[H:21])[H:20].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '17\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O@+:21](C)[C@](c1ccccc1)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[O:21][C@](c1ccccc1)([O-])Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccccc1[C@]([O-])([O@H+]C)Cl.[OH2:10]>>[H:20][OH2+:10].C[O@@H+][C@](c1cccc[c-:21]1)([O-])Cl 10=20;20,21=21
3365

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@:5]([O-:12])([O@+:1]([H:2])[C:4]([H:14])([H:15])[H:16])[Cl:13])[H:21])[H:20].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tpi\t6\t2; 5\tsigma\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](C)[C@](c1ccccc1)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[O:21][C@](c1ccccc1)([O-])Cl 10=20;20,21=21
σ_C-O > π_C-C > σ^*_H-O [H:20][O@+:21](C)[C@:12]([c:11]1[cH:10]cccc1)([O-:13])Cl.O>>[H:20][cH:10]=cc=cc=[c:11]=[C@:12]([O:21]C)Cl.O.[O:13] 10,11=10,20;12,13=11,12;20,21=21
3365

---

[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@:1]([O-:2])([O:5][C:4]([H:12])([H:13])[H:14])[Cl:3])[H:19])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_C-Cl CO[C@:20](c1ccccc1)([O-:10])[Cl:21]>>CO[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CO[C@:20]([c:21]1ccccc1)([O-:10])Cl>>CO[C@@:20](=[O:10])Cl.c1cc[c-:21]cc1 10=20;20,21=21
3368

---

[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@:1]([O-:2])([O:5][C:4]([H:12])([H:13])[H:14])[Cl:3])[H:19])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2')
n_O > σ^*_C-Cl CO[C@:20](c1ccccc1)([O-:10])[Cl:21]>>CO[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C CO[C@](c1ccc[cH:20][cH:21]1)([O-:10])Cl>>[cH-:21]=c1ccc[cH:20][O:10][C@@]1(OC)Cl 10=20;20,21=21
3368

---

[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@:1]([O-:2])([O:5][C:4]([H:12])([H:13])[H:14])[Cl:3])[H:19])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t16\t2')
n_O > σ^*_C-Cl CO[C@:20](c1ccccc1)([O-:10])[Cl:21]>>CO[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cccc(c1)[C@]([O-:10])(OC)Cl>>[H-:21].CO[C@@]1(c2ccc[c:20](c2)[O:10]1)Cl 10=20;20,21=21
3368

---

[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@:1]([O-:2])([O:5][C:4]([H:12])([H:13])[H:14])[Cl:3])[H:19])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tpi\t6\t2')
n_O > σ^*_C-Cl CO[C@:20](c1ccccc1)([O-:10])[Cl:21]>>CO[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C CO[C@]([c:21]1[cH:20]cccc1)([O-:10])Cl>>CO[C@@]1([c-:21]cccc[cH:20][O:10]1)Cl 10=20;20,21=21
3368

---

[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@:1]([O-:2])([O:5][C:4]([H:12])([H:13])[H:14])[Cl:3])[H:19])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CO[C@:20](c1ccccc1)([O-:10])[Cl:21]>>CO[C@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][c:11]1cccc(c1)[C@:20]([O-])(OC)[Cl:21]>>[H:10][C@:20](c1ccc[c+:11]c1)([O-])OC.[Cl-:21] 10,11=10,20;20,21=21
3368

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@:5]([O-:12])([O@@+:1]([H:2])[C:4]([H:14])([H:15])[H:16])[Cl:13])[H:21])[H:20].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C)[C@](c1ccccc1)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[O:21][C@](c1ccccc1)([O-])Cl 10=20;20,21=21
n_O > σ^*_O-H [H:21][O@@+:20](C)[C@](c1ccccc1)([O-])Cl.[OH2:10]>>[H-:21].C[O@+:20]([C@](c1ccccc1)([O-])Cl)[OH2+:10] 10=20;20,21=21
3371

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@:5]([O-:12])([O@@+:1]([H:2])[C:4]([H:14])([H:15])[H:16])[Cl:13])[H:21])[H:20].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C)[C@](c1ccccc1)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[O:21][C@](c1ccccc1)([O-])Cl 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][O@H+][C@](c1ccccc1)([O-])Cl.[OH2:10]>>[H-:21].c1ccc(cc1)[C@]([O-])([O@@H+][CH2:20][OH2+:10])Cl 10=20;20,21=21
3371

---

[H:10019][c:10009]1[c:10010]([c:10011]([c:10006]([c:10007]([c:10008]1[H:10018])[H:10017])[C@:10005]([O-:10012])([O@@+:10001]([H:10002])[C:10004]([H:10014])([H:10015])[H:10016])[Cl:10013])[H:10021])[H:10020].[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@:5]([O-:12])([O@@+:1]([H:2])[C:4]([H:14])([H:15])[H:16])[Cl:13])[H:21])[H:20].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C)[C@](c1ccccc1)([O-])Cl.C[O@H+][C@](c1ccccc1)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[O@H+][C@](c1ccccc1)([O-])Cl.C[O:21][C@](c1ccccc1)([O-])Cl 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@@+:21](C)[C@](c1ccccc1)([O-])Cl.C[O@H+:10][C@](c1ccccc1)([O-])Cl.O>>[H][O@@+2:10]([H:20])(C)[C@](c1ccccc1)([O-])Cl.C[O:21][C@](c1ccccc1)([O-])Cl.O 10=20;20,21=21
3373

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@@:5]([O-:12])([O@+:1]([H:2])[C:4]([H:14])([H:15])[H:16])[Cl:13])[H:21])[H:20].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O@+:21](C)[C@@](c1ccccc1)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[O:21][C@@](c1ccccc1)([O-])Cl 10=20;20,21=21
n_O > σ^*_C:C C[O@@H+][C@@]([c:20]1cccc[cH:21]1)([O-])Cl.[OH2:10]>>C[O@@H+][C@@]([c:20]1([cH-:21]cccc1)[OH2+:10])([O-])Cl 10=20;20,21=21
3374

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@@:5]([O-:12])([O@+:1]([H:2])[C:4]([H:14])([H:15])[H:16])[Cl:13])[H:21])[H:20].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tpi\t10\t2; 11\tpi\t6\t2')
n_O > σ^*_H-O [H:20][O@+:21](C)[C@@](c1ccccc1)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[O:21][C@@](c1ccccc1)([O-])Cl 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C C[O@@H+][C@@]([c:23]1[cH:22][cH:21][cH:20]cc1)([O-])Cl.[OH2:10]>>[cH:21]=[cH:22].C[O@@H+][C@@]([c-:23]=cc=[cH:20][OH2+:10])([O-])Cl 10=20;20,21=21,22;22,23=23
3374

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@@:5]([O-:12])([O@+:1]([H:2])[C:4]([H:14])([H:15])[H:16])[Cl:13])[H:21])[H:20].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](C)[C@@](c1ccccc1)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[O:21][C@@](c1ccccc1)([O-])Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21](C)[C@@:10]([c:11]1ccccc1)([O-])Cl.O>>[H:20][C@:10]([O-])([O:21]C)Cl.c1cc[c+:11]cc1.O 10,11=10,20;20,21=21
3374

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@@:5]([O-:12])([O@+:1]([H:2])[C:4]([H:14])([H:15])[H:16])[Cl:13])[H:21])[H:20].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('14\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](C)[C@@](c1ccccc1)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[O:21][C@@](c1ccccc1)([O-])Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][O@@+:21]([H:20])[C@@](c1ccccc1)([O-])Cl.O>>[H:20][H:10].[CH2+:11][O:21][C@@](c1ccccc1)([O-])Cl.O 10,11=10,20;20,21=21
3374

---

[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@@:1]([O-:2])([O:5][C:4]([H:12])([H:13])[H:14])[Cl:3])[H:19])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tsigma\t11\t2; 6\tsigma\t1\t2')
n_O > σ^*_C-Cl CO[C@@:20](c1ccccc1)([O-:10])[Cl:21]>>CO[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[C@@:23]([O-:10])(OC)Cl>>[H:20][O:10][C@@-:23](OC)Cl.c1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
3377

---

[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@@:1]([O-:2])([O:5][C:4]([H:12])([H:13])[H:14])[Cl:3])[H:19])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t7\t2; 6\tpi\t11\t2')
n_O > σ^*_C-Cl CO[C@@:20](c1ccccc1)([O-:10])[Cl:21]>>CO[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[cH:23][c:22]1[C@@]([O-:10])(OC)Cl>>[H:20][O:10][C@]([c:22]=[c:21]c=cc=[cH-:23])(OC)Cl 10=20;20,21=21,22;22,23=23
3377

---

[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@@:1]([O-:2])([O:5][C:4]([H:12])([H:13])[H:14])[Cl:3])[H:19])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_C-Cl CO[C@@:20](c1ccccc1)([O-:10])[Cl:21]>>CO[C@@:20](=[O:10])c1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C:C CO[C@@]([c:20]1cccc[cH:21]1)([O-:10])Cl>>CO[C@]1([c:20]2([cH-:21]cccc2)[O:10]1)Cl 10=20;20,21=21
3377

---

[H:10017][c:10009]1[c:10010]([c:10011]([c:10006]([c:10007]([c:10008]1[H:10016])[H:10015])[C@@:10001]([O-:10002])([O:10005][C:10004]([H:10012])([H:10013])[H:10014])[Cl:10003])[H:10019])[H:10018].[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@@:1]([O-:2])([O:5][C:4]([H:12])([H:13])[H:14])[Cl:3])[H:19])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CO[C@@](c1ccccc1)([O-])Cl.CO[C@@:20](c1ccccc1)([O-:10])[Cl:21]>>CO[C@@:20](=[O:10])c1ccccc1.CO[C@@](c1ccccc1)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-Cl > σ^*_C-Cl CO[C@@:10](c1ccccc1)([O-])[Cl:11].CO[C@@:20](c1ccccc1)([O-])[Cl:21]>>CO[C@:10](c1ccccc1)([C@@:20](c2ccccc2)([O-])OC)[O-].[Cl-:21].[Cl+:11] 10,11=10,20;20,21=21
3379

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@@:5]([O-:12])([O@@+:1]([H:2])[C:4]([H:14])([H:15])[H:16])[Cl:13])[H:21])[H:20].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C)[C@@](c1ccccc1)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[O:21][C@@](c1ccccc1)([O-])Cl 10=20;20,21=21
n_O > σ^*_C-O C[O@H+][C@@:20](c1ccccc1)([O-:21])Cl.[OH2:10]>>C[O@H+][C@:20](c1ccccc1)([OH2+:10])Cl.[O-2:21] 10=20;20,21=21
3380

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@@:5]([O-:12])([O@@+:1]([H:2])[C:4]([H:14])([H:15])[H:16])[Cl:13])[H:21])[H:20].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tpi\t11\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C)[C@@](c1ccccc1)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[O:21][C@@](c1ccccc1)([O-])Cl 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C C[O@H+][C@@]([c:22]1[cH:23]cc[cH:20][cH:21]1)([O-])Cl.[OH2:10]>>[cH-:23]=cc=[cH:20][OH2+:10].[cH:21]=[c:22][C@@]([O-])([O@@H+]C)Cl 10=20;20,21=21,22;22,23=23
3380

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@@:5]([O-:12])([O@@+:1]([H:2])[C:4]([H:14])([H:15])[H:16])[Cl:13])[H:21])[H:20].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tpi\t8\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C)[C@@](c1ccccc1)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[O:21][C@@](c1ccccc1)([O-])Cl 10=20;20,21=21
n_O > π^*_C-C C[O@H+][C@@](c1ccc[cH:21][cH:20]1)([O-])Cl.[OH2:10]>>[cH-:21]=cc=cc(=[cH:20][OH2+:10])[C@@]([O-])([O@@H+]C)Cl 10=20;20,21=21
3380

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@@:5]([O-:12])([O@@+:1]([H:2])[C:4]([H:14])([H:15])[H:16])[Cl:13])[H:21])[H:20].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t14\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C)[C@@](c1ccccc1)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[O:21][C@@](c1ccccc1)([O-])Cl 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH2:10][O@+:21]([H:20])[C@@](c1ccccc1)([O-])Cl.O>>[H+:11].[H:20][CH2:10][O:21][C@@](c1ccccc1)([O-])Cl.O 10,11=10,20;20,21=21
3380

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@@:5]([O-:12])([O@@+:1]([H:2])[C:4]([H:14])([H:15])[H:16])[Cl:13])[H:21])[H:20].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tpi\t6\t2; 7\tpi\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C)[C@@](c1ccccc1)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[O:21][C@@](c1ccccc1)([O-])Cl 10=20;20,21=21
π_C-C > π_C-C > σ^*_H-O [H:20][O@@+:21](C)[C@@]([c:11]1[cH:10]cc[cH:13][cH:12]1)([O-])Cl.O>>[H:20][cH:10]=cc=[cH+:13].[cH:12]=[c:11][C@@]([O-])([O:21]C)Cl.O 10,11=10,20;12,13=11,12;20,21=21
3380

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@@:5]([O-:12])([O@@+:1]([H:2])[C:4]([H:14])([H:15])[H:16])[Cl:13])[H:21])[H:20].[H:22][O:3][H:23]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('13\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C)[C@@](c1ccccc1)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[O:21][C@@](c1ccccc1)([O-])Cl 10=20;20,21=21
σ_Cl-C > σ^*_H-O [H:20][O@@+:21](C)[C@@:11](c1ccccc1)([O-])[Cl:10].O>>[H:20][Cl:10].C[O:21][C@@+:11](c1ccccc1)[O-].O 10,11=10,20;20,21=21
3380

---

[H:7][C:3]([H:8])([H:9])[C:1](=[O:2])[Cl:4].[H:10][C:6]([H:11])([H:12])[N:5]([H:13])[H:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t7\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C:20](=[O:21])Cl.C[NH2:10]>>C[C:20]([NH2+:10]C)([O-:21])Cl 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10][C:20](=[O:21])Cl.CN>>[H+:11].CN.[CH2:10]=[C:20]([O-:21])Cl 10,11=10,20;20,21=21
3383

---

[H:7][C:3]([H:8])([H:9])[C:1](=[O:2])[Cl:4].[H:10][C:6]([H:11])([H:12])[N:5]([H:13])[H:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsp3\tNone\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C:20](=[O:21])Cl.C[NH2:10]>>C[C:20]([NH2+:10]C)([O-:21])Cl 10=20;20,21=21
n_Cl > π^*_C=O C[C:20](=[O:21])[Cl:10].CN>>C[C:20](=[Cl+:10])[O-:21].CN 10=20;20,21=21
3383

---

[H:7][C:4]([H:8])([H:9])[C@@:1]([N:5]([H:10])[C:6]([H:11])([H:12])[H:13])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > σ^*_C-Cl C[C@@:20](NC)([O-:10])[Cl:21]>>C[C@@:20](=[O:10])NC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_N-C C[C@@]([NH:20][CH3:21])([O-:10])Cl>>[CH3-:21].C[C@]1([NH:20][O:10]1)Cl 10=20;20,21=21
3389

---

[H:7][C:4]([H:8])([H:9])[C@@:1]([N:5]([H:10])[C:6]([H:11])([H:12])[H:13])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t11\t2')
n_O > σ^*_C-Cl C[C@@:20](NC)([O-:10])[Cl:21]>>C[C@@:20](=[O:10])NC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]N[C@](C)([O-:10])Cl>>[H-:21].C[C@]1(N[CH2:20][O:10]1)Cl 10=20;20,21=21
3389

---

[H:7][C:4]([H:8])([H:9])[C@@:1]([N:5]([H:10])[C:6]([H:11])([H:12])[H:13])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-Cl C[C@@:20](NC)([O-:10])[Cl:21]>>C[C@@:20](=[O:10])NC.[Cl-:21] 10=20;20,21=21
n_O > σ^*_Cl-C C[C@@:21](NC)([O-:10])[Cl:20]>>C[C@@-:21](NC)[O:10][Cl:20] 10=20;20,21=21
3389

---

[H:10007][C:10004]([H:10008])([H:10009])[C@@:10001]([N:10005]([H:10010])[C:10006]([H:10011])([H:10012])[H:10013])([O-:10002])[Cl:10003].[H:7][C:4]([H:8])([H:9])[C@@:1]([N:5]([H:10])[C:6]([H:11])([H:12])[H:13])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@@](NC)([O-])Cl.C[C@@:20](NC)([O-:10])[Cl:21]>>C[C@@:20](=[O:10])NC.C[C@@](NC)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_Cl-C > σ^*_C-Cl C[C@@:11](NC)([O-])[Cl:10].C[C@@:20](NC)([O-])[Cl:21]>>C[C@@+:11](NC)[O-].C[C@:20](NC)([O-])[Cl:10].[Cl-:21] 10,11=10,20;20,21=21
3391

---

[H:13][C:6]([H:14])([H:15])[C@:5]([N+:1]([H:2])([H:9])[C:4]([H:10])([H:11])[H:12])([O-:7])[Cl:8].[H:16][O:3][H:17]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t4\t2')
n_O > σ^*_H-N [H:20][NH+:21](C)[C@@](C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[C@]([NH:21]C)([O-])Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][NH2+][C@@](C)([O-])Cl.[OH2:10]>>[H:20][OH2+:10].C[C@]([NH2+][CH2-:21])([O-])Cl 10=20;20,21=21
3392

---

[H:7][C:4]([H:8])([H:9])[C@:1]([N:5]([H:10])[C:6]([H:11])([H:12])[H:13])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@:20](NC)([O-:10])[Cl:21]>>C[C@:20](=[O:10])NC.[Cl-:21] 10=20;20,21=21
σ_C-N > σ^*_C-Cl C[C@:20]([NH:11][CH3:10])([O-])[Cl:21]>>C[C@@:20]([CH3:10])([NH+:11])[O-].[Cl-:21] 10,11=10,20;20,21=21
3395

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:12])([H:13])[H:14].[H:15][N:5]([H:16])[H:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_N > π^*_C=O CC(=O)O[C:20](=[O:21])C.[NH3:10]>>CC(=O)O[C:20](C)([NH3+:10])[O-:21] 10=20;20,21=21
n_N > σ^*_C-C [CH3:21][C:20](=O)OC(=O)C.[NH3:10]>>[CH3-:21].CC(=O)O[C:20](=O)[NH3+:10] 10=20;20,21=21
3398

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:12])([H:13])[H:14].[H:15][N:5]([H:16])[H:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t9\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC(=O)O[C:20](=[O:21])C.[NH3:10]>>CC(=O)O[C:20](C)([NH3+:10])[O-:21] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10]C(=O)O[C:20](=[O:21])C.N>>[H+:11].C[C:20]1([CH2:10]C(=O)O1)[O-:21].N 10,11=10,20;20,21=21
3398

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:12])([H:13])[H:14].[H:15][N:5]([H:16])[H:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t3\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC(=O)O[C:20](=[O:21])C.[NH3:10]>>CC(=O)O[C:20](C)([NH3+:10])[O-:21] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11]C(=O)O[C:20](=[O:21])C.N>>[H:10][C:20](C)([O-:21])OC(=O)[CH2+:11].N 10,11=10,20;20,21=21
3398

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:12])([H:13])[H:14].[H:15][N:5]([H:16])[H:17]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tsigma\t8\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC(=O)O[C:20](=[O:21])C.[NH3:10]>>CC(=O)O[C:20](C)([NH3+:10])[O-:21] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][C:20](=[O:21])OC(=O)C.N>>[H:10][C:20]([CH2+:11])([O-:21])OC(=O)C.N 10,11=10,20;20,21=21
3398

---

[H:16][C:10]([H:17])([H:18])[C:8](=[O:9])[O:7][C@:4]([C:5]([H:13])([H:14])[H:15])([N+:1]([H:2])([H:11])[H:12])[O-:6].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t6\t2')
n_O > σ^*_H-N [H:20][NH2+:21][C@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC(=O)O[C@](C)([NH2:21])[O-] 10=20;20,21=21
n_O > σ^*_C-O CC(=O)O[C@:20](C)([NH3+])[O-:21].[OH2:10]>>CC(=O)O[C@@:20](C)([NH3+])[OH2+:10].[O-2:21] 10=20;20,21=21
3401

---

[H:16][C:10]([H:17])([H:18])[C:8](=[O:9])[O:7][C@:4]([C:5]([H:13])([H:14])[H:15])([N+:1]([H:2])([H:11])[H:12])[O-:6].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH2+:21][C@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC(=O)O[C@](C)([NH2:21])[O-] 10=20;20,21=21
σ_O-C > σ^*_H-N [H:20][NH2+:21][C@](C)([O-])[O:10][C:11](=O)C.O>>[H:20][O:10][C@](C)([NH2:21])[O-].C[C+:11]=O.O 10,11=10,20;20,21=21
3401

---

[H:16][C:10]([H:17])([H:18])[C:8](=[O:9])[O:7][C@:4]([C:5]([H:13])([H:14])[H:15])([N+:1]([H:2])([H:11])[H:12])[O-:6].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH2+:21][C@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC(=O)O[C@](C)([NH2:21])[O-] 10=20;20,21=21
n_O > σ^*_H-N [H:20][NH2+:21][C@](C)([O-])[O:10]C(=O)C.O>>[H:20][O+:10](C(=O)C)[C@](C)([NH2:21])[O-].O 10=20;20,21=21
3401

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=O)[O-:10].[OH3+]>>[H-:21].[CH2:20]1C(=O)[O:10]1.[OH3+] 10=20;20,21=21
3407

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tsigma\t3\t2; 4\tpi\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[O-:10].[OH3+]>>[H:20][O:10][C:22](=[CH2:21])[O-:23].[OH3+] 10=20;20,21=21,22;22,23=23
3407

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tpi\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][OH2+:21].C[C:11](=[O:10])[O-]>>[H:20][O:10][C+:11](C)[O-].[OH2:21] 10,11=10,20;20,21=21
3407

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tpi\t4\t2; 3\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])[O-:10].[OH3+]>>[H-:23].[CH2:22]=[C:21]1[O:20][O:10]1.[OH3+] 10=20;20,21=21,22;22,23=23
3413

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tpi\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][OH2+:21].C[C:11](=[O:10])[O-]>>[H:20][O:10][C+:11](C)[O-].[OH2:21] 10,11=10,20;20,21=21
3413

---

[H:16][C:10]([H:17])([H:18])[C:8](=[O:9])[O:7][C@@:4]([C:5]([H:13])([H:14])[H:15])([N+:1]([H:2])([H:11])[H:12])[O-:6].[H:19][O:3][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t5\t2; 4\tsigma\t7\t2')
n_O > σ^*_H-N [H:20][NH2+:21][C@@](C)([O-])OC(=O)C.[OH2:10]>>[H:20][OH2+:10].CC(=O)O[C@@](C)([NH2:21])[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@:22]([NH3+])([O-])[O:23]C(=O)C.[OH2:10]>>[H:20][OH2+:10].CC(=O)[O-:23].[CH2:21]=[C@@:22]([NH3+])[O-] 10=20;20,21=21,22;22,23=23
3416

---

[H:9][C:4]([H:10])([H:11])[C:5](=[O:6])[O:3][C@@:1]([C:7]([H:12])([H:13])[H:14])([N:8]([H:15])[H:16])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tpi\t6\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)(N)[O-:10]>>C[C@@:20](=[O:10])N.CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C=O C[C:20](=[O:21])O[C@@](C)(N)[O-:10]>>C[C@]1(O[C:20]([O:10]1)(C)[O-:21])N 10=20;20,21=21
3419

---

[H:10009][C:10004]([H:10010])([H:10011])[C:10005](=[O:10006])[O:10003][C@@:10001]([C:10007]([H:10012])([H:10013])[H:10014])([N:10008]([H:10015])[H:10016])[O-:10002].[H:9][C:4]([H:10])([H:11])[C:5](=[O:6])[O:3][C@@:1]([C:7]([H:12])([H:13])[H:14])([N:8]([H:15])[H:16])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-O CC(=O)O[C@@](C)(N)[O-].CC(=O)[O:21][C@@:20](C)(N)[O-:10]>>C[C@@:20](=[O:10])N.CC(=O)[O-:21].CC(=O)O[C@@](C)(N)[O-] 10=20;20,21=21
n_O > σ^*_O-C CC(=O)O[C@@:21](C)(N)[O-:20].CC(=O)O[C@@](C)(N)[O-:10]>>C[C@@-:21](N)OC(=O)C.CC(=O)O[C@@](C)(N)[O:10][O-:20] 10=20;20,21=21
3420

---

[H:10009][C:10004]([H:10010])([H:10011])[C:10005](=[O:10006])[O:10003][C@@:10001]([C:10007]([H:10012])([H:10013])[H:10014])([N:10008]([H:10015])[H:10016])[O-:10002].[H:9][C:4]([H:10])([H:11])[C:5](=[O:6])[O:3][C@@:1]([C:7]([H:12])([H:13])[H:14])([N:8]([H:15])[H:16])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)O[C@@](C)(N)[O-].CC(=O)[O:21][C@@:20](C)(N)[O-:10]>>C[C@@:20](=[O:10])N.CC(=O)[O-:21].CC(=O)O[C@@](C)(N)[O-] 10=20;20,21=21
σ_C-O > σ^*_C-O CC(=O)O[C@@:10](C)(N)[O-:11].CC(=O)[O:21][C@@:20](C)(N)[O-]>>CC(=O)[O-:21].CC(=O)O[C@:10](C)([C@:20](C)(N)[O-])N.[O:11] 10,11=10,20;20,21=21
3421

---

[H:22][C:9]([H:23])([H:24])[C:1](=[O:2])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19].[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[N:5]([H:15])[H:16]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t7\t2')
n_N > π^*_C=O CC[NH2:10].CCO[C:20](=[O:21])C>>CC[NH2+:10][C:20](C)([O-:21])OCC 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21](C)OC(=O)C.CC[NH2:10]>>[H:20][NH2+:10]CC.C[CH-:21]OC(=O)C 10=20;20,21=21
3422

---

[H:22][C:9]([H:23])([H:24])[C:1](=[O:2])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19].[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[N:5]([H:15])[H:16]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t3\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[NH2:10].CCO[C:20](=[O:21])C>>CC[NH2+:10][C:20](C)([O-:21])OCC 10=20;20,21=21
σ_C-C > π^*_C=O [CH3:11][CH2:10]N.CCO[C:20](=[O:21])C>>[CH3+:11].CCO[C:20](C)([CH2:10]N)[O-:21] 10,11=10,20;20,21=21
3422

---

[H:22][C:9]([H:23])([H:24])[C:1](=[O:2])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19].[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[N:5]([H:15])[H:16]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t7\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[NH2:10].CCO[C:20](=[O:21])C>>CC[NH2+:10][C:20](C)([O-:21])OCC 10=20;20,21=21
σ_O-C > π^*_C=O CCN.C[CH2:11][O:10][C:20](=[O:21])C>>C[CH2+:11].CCN.C[C:20](=[O:10])[O-:21] 10,11=10,20;20,21=21
3422

---

[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O:9][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t4\t2; 1\tsigma\t2\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_N-H [H:20][CH:21](C)[NH+:22]([H:23])[C@](C)([O-])OCC.[OH2:10]>>[H-:23].[H:20][OH2+:10].CCO[C@](C)([NH+:22]=[CH:21]C)[O-] 10=20;20,21=21,22;22,23=23
3425

---

[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O:9][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])OCC 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-C [H:20][NH+:21]([CH2:22][CH3:23])[C@](C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].[CH3-:23].CCO[C@](C)([NH+:21]=[CH2:22])[O-] 10=20;20,21=21,22;22,23=23
3425

---

[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O:9][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])OCC 10=20;20,21=21
n_O > σ^*_C-N CC[NH2+:21][C@:20](C)([O-])OCC.[OH2:10]>>CC[NH2:21].CCO[C@@:20](C)([OH2+:10])[O-] 10=20;20,21=21
3425

---

[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O:9][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t8\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])OCC 10=20;20,21=21
n_O > σ^*_C-O CC[NH2+][C@:20](C)([O-:21])OCC.[OH2:10]>>CC[NH2+][C@@:20](C)([OH2+:10])OCC.[O-2:21] 10=20;20,21=21
3425

---

[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O:9][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])OCC 10=20;20,21=21
n_O > σ^*_O-C CC[NH2+][C@](C)([O-])[O:20][CH2:21]C.[OH2:10]>>C[CH2-:21].CC[NH2+][C@](C)([O-])[O:20][OH2+:10] 10=20;20,21=21
3425

---

[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O:9][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '23\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23][C@](C)([NH2+]CC)[O-].[OH2:10]>>[H:20][OH2+:10].CC[NH2+][C@](C)([O-])[O-:23].[CH2:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
3425

---

[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O:9][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('13\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])OCC 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH:11](C)[NH+:21]([H:20])[C@](C)([O-])OCC.O>>[H:10][H:20].CCO[C@](C)([NH:21][CH+:11]C)[O-].O 10,11=10,20;20,21=21
3425

---

[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O:9][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('26\tsigma\t3\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@](C)([O-])OCC 10=20;20,21=21
σ_H-O > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])OCC.[H:10][OH:11]>>[H:20][H:10].CC[NH:21][C@](C)([O-])OCC.[OH+:11] 10,11=10,20;20,21=21
3425

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[N:6]([H:15])[C@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:3][C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_C-O CCN[C@:20](C)([O-:10])[O:21]CC>>CCN[C@:20](=[O:10])C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_N-C CC[NH:20][C@:21](C)([O-:10])OCC>>CC[NH:20][O:10][C@@-:21](C)OCC 10=20;20,21=21
3428

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[N:6]([H:15])[C@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:3][C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t21\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@:20](C)([O-:10])[O:21]CC>>CCN[C@:20](=[O:10])C.CC[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10]C[O:21][C@:20](C)(NCC)[O-]>>[H+:11].CCN[C@:20](C)([CH2:10]C[O-:21])[O-] 10,11=10,20;20,21=21
3428

---

[H:10010][C:10004]([H:10011])([H:10012])[C:10005]([H:10013])([H:10014])[N:10006]([H:10015])[C@:10001]([C:10007]([H:10016])([H:10017])[H:10018])([O-:10002])[O:10003][C:10008]([H:10019])([H:10020])[C:10009]([H:10021])([H:10022])[H:10023].[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[N:6]([H:15])[C@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:3][C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10007\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@](C)([O-])OCC.CCN[C@:20](C)([O-:10])[O:21]CC>>CCN[C@:20](=[O:10])C.CCN[C@](C)([O-])OCC.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CCN[C@:10]([CH3:11])([O-])OCC.CCN[C@:20](C)([O-])[O:21]CC>>[CH3+:11].CCN[C@:20](C)([C@@:10](NCC)([O-])OCC)[O-].CC[O-:21] 10,11=10,20;20,21=21
3430

---

[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C@@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O:9][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tsigma\t7\t2; 6\tsigma\t8\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C)([O-])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@:22]([NH2+]CC)([O-:23])OCC.[OH2:10]>>[H:20][OH2+:10].CC[NH2+][C@@:22](=[CH2:21])OCC.[O-2:23] 10=20;20,21=21,22;22,23=23
3431

---

[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C@@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O:9][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 6\tsigma\t9\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C)([O-])OCC 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-O [H:20][NH+:21](CC)[C@@:22](C)([O-])[O:23]CC.[OH2:10]>>[H:20][OH2+:10].CC[NH+:21]=[C@:22](C)[O-].CC[O-:23] 10=20;20,21=21,22;22,23=23
3431

---

[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C@@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O:9][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C)([O-])OCC 10=20;20,21=21
n_O > σ^*_C-C CC[NH2+][C@@](C)([O-])O[CH2:20][CH3:21].[OH2:10]>>[CH3-:21].CC[NH2+][C@@](C)([O-])O[CH2:20][OH2+:10] 10=20;20,21=21
3431

---

[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C@@:6]([C:7]([H:18])([H:19])[H:20])([O-:8])[O:9][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[H:25].[H:26][O:3][H:27]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('18\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])OCC.[OH2:10]>>[H:20][OH2+:10].CC[NH:21][C@@](C)([O-])OCC 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH2:11][C@]([NH+:21]([H:20])CC)([O-])OCC.O>>[H:20][H:10].CC[NH:21][C@@]([CH2+:11])([O-])OCC.O 10,11=10,20;20,21=21
3431

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[N:6]([H:15])[C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:3][C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t19\t2')
n_O > σ^*_C-O CCN[C@@:20](C)([O-:10])[O:21]CC>>CCN[C@@:20](=[O:10])C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O[C@@](C)(NCC)[O-:10]>>[H-:21].CCN[C@]1([O:10][CH:20](O1)C)C 10=20;20,21=21
3434

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[N:6]([H:15])[C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:3][C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_C-O CCN[C@@:20](C)([O-:10])[O:21]CC>>CCN[C@@:20](=[O:10])C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCN[C@@](C)([O-:10])O[CH2:21][CH3:20]>>CCN[C@@](C)([O:10][CH3:20])O[CH2-:21] 10=20;20,21=21
3434

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[N:6]([H:15])[C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:3][C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t21\t2')
n_O > σ^*_C-O CCN[C@@:20](C)([O-:10])[O:21]CC>>CCN[C@@:20](=[O:10])C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CO[C@@](C)(NCC)[O-:10]>>[H-:21].CCN[C@@]1(OC[CH2:20][O:10]1)C 10=20;20,21=21
3434

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[N:6]([H:15])[C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:3][C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@@:20](C)([O-:10])[O:21]CC>>CCN[C@@:20](=[O:10])C.CC[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10]CN[C@@:20](C)([O-])[O:21]CC>>[H+:11].CC[O-:21].C[C@:20]1([CH2:10]CN1)[O-] 10,11=10,20;20,21=21
3434

---

[H:21][C:8]1([C:7]([C:10]([N:5]([C:9]1([H:23])[H:24])[H:25])([H:26])[H:27])([H:19])[H:20])[H:22].[H:16][C:6]([H:17])([H:18])[C:1](=[O:2])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t1\t2')
n_N > π^*_C=O CC[C:20](=[O:21])C.C1CC[NH:10]C1>>CC[C:20](C)([NH+:10]1CCCC1)[O-:21] 10=20;20,21=21
n_N > σ^*_C-C C[CH2:20][C:21](=O)C.C1CC[NH:10]C1>>C[CH2:20][NH+:10]1CCCC1.C[C-:21]=O 10=20;20,21=21
3437

---

[H:21][C:8]1([C:7]([C:10]([N:5]([C:9]1([H:23])[H:24])[H:25])([H:26])[H:27])([H:19])[H:20])[H:22].[H:16][C:6]([H:17])([H:18])[C:1](=[O:2])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_N > π^*_C=O CC[C:20](=[O:21])C.C1CC[NH:10]C1>>CC[C:20](C)([NH+:10]1CCCC1)[O-:21] 10=20;20,21=21
n_N > σ^*_C-C CC[C:20](=O)[CH3:21].C1CC[NH:10]C1>>[CH3-:21].CC[C:20](=O)[NH+:10]1CCCC1 10=20;20,21=21
3437

---

[H:21][C:8]1([C:7]([C:10]([N:5]([C:9]1([H:23])[H:24])[H:25])([H:26])[H:27])([H:19])[H:20])[H:22].[H:16][C:6]([H:17])([H:18])[C:1](=[O:2])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t10\t2')
n_N > π^*_C=O CC[C:20](=[O:21])C.C1CC[NH:10]C1>>CC[C:20](C)([NH+:10]1CCCC1)[O-:21] 10=20;20,21=21
n_N > σ^*_C-C CCC(=O)C.C1[CH2:20][CH2:21][NH:10]C1>>CCC(=O)C.[CH2-:21][NH+:10]1CC[CH2:20]1 10=20;20,21=21
3437

---

[H:21][C:8]1([C:7]([C:10]([N:5]([C:9]1([H:23])[H:24])[H:25])([H:26])[H:27])([H:19])[H:20])[H:22].[H:16][C:6]([H:17])([H:18])[C:1](=[O:2])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t19\t2')
n_N > π^*_C=O CC[C:20](=[O:21])C.C1CC[NH:10]C1>>CC[C:20](C)([NH+:10]1CCCC1)[O-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20]1CC[NH:10]C1.CCC(=O)C>>[H-:21].CCC(=O)C.C1C[NH+:10]2[CH:20]1C2 10=20;20,21=21
3437

---

[H:21][C:8]1([C:7]([C:10]([N:5]([C:9]1([H:23])[H:24])[H:25])([H:26])[H:27])([H:19])[H:20])[H:22].[H:16][C:6]([H:17])([H:18])[C:1](=[O:2])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t8\t2; 7\tsigma\t19\t2')
n_N > π^*_C=O CC[C:20](=[O:21])C.C1CC[NH:10]C1>>CC[C:20](C)([NH+:10]1CCCC1)[O-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH:21]1C[NH:10]C[CH:22]1[H:23].CCC(=O)C>>[H-:23].[H:20][NH+:10]1C[CH:22]=[CH:21]C1.CCC(=O)C 10=20;20,21=21,22;22,23=23
3437

---

[H:21][C:8]1([C:7]([C:10]([N:5]([C:9]1([H:23])[H:24])[H:25])([H:26])[H:27])([H:19])[H:20])[H:22].[H:16][C:6]([H:17])([H:18])[C:1](=[O:2])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t9\t2')
n_N > π^*_C=O CC[C:20](=[O:21])C.C1CC[NH:10]C1>>CC[C:20](C)([NH+:10]1CCCC1)[O-:21] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21]1CCC[NH:10]1.CCC(=O)C>>[H:20][NH+:10]1CCC[CH-:21]1.CCC(=O)C 10=20;20,21=21
3437

---

[H:21][C:8]1([C:7]([C:10]([N:5]([C:9]1([H:23])[H:24])[H:25])([H:26])[H:27])([H:19])[H:20])[H:22].[H:16][C:6]([H:17])([H:18])[C:1](=[O:2])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t14\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[C:20](=[O:21])C.C1CC[NH:10]C1>>CC[C:20](C)([NH+:10]1CCCC1)[O-:21] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](C)[C:20](=[O:21])C.C1CCNC1>>[H+:11].C[CH:10]=[C:20](C)[O-:21].C1CCNC1 10,11=10,20;20,21=21
3437

---

[H:21][C:8]1([C:7]([C:10]([N:5]([C:9]1([H:23])[H:24])[H:25])([H:26])[H:27])([H:19])[H:20])[H:22].[H:10016][C:10006]([H:10017])([H:10018])[C:10001](=[O:10002])[C:10004]([H:10014])([H:10015])[C:10003]([H:10011])([H:10012])[H:10013].[H:16][C:6]([H:17])([H:18])[C:1](=[O:2])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CCC(=O)C.CC[C:20](=[O:21])C.C1CC[NH:10]C1>>CCC(=O)C.CC[C:20](C)([NH+:10]1CCCC1)[O-:21] 10=20;20,21=21
π_O=C > π^*_C=O CC[C:11](=[O:10])C.CC[C:20](=[O:21])C.C1CCNC1>>CC[C+:11](C)[O:10][C:20](C)(CC)[O-:21].C1CCNC1 10,11=10,20;20,21=21
3439

---

[H:17][C:6]1([C:5]([C:4]([N+:1]([C:7]1([H:19])[H:20])([H:2])[C@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O-:12])([H:13])[H:14])([H:15])[H:16])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@](C)(CC)[O-].[OH2:10]>>[H:20][OH2+:10].CC[C@@](C)([N:21]1CCCC1)[O-] 10=20;20,21=21
n_O > σ^*_C-N CC[C@@](C)([NH+:21]1CCC[CH2:20]1)[O-].[OH2:10]>>CC[C@@](C)([NH:21]CCC[CH2:20][OH2+:10])[O-] 10=20;20,21=21
3440

---

[H:17][C:6]1([C:5]([C:4]([N+:1]([C:7]1([H:19])[H:20])([H:2])[C@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O-:12])([H:13])[H:14])([H:15])[H:16])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@](C)(CC)[O-].[OH2:10]>>[H:20][OH2+:10].CC[C@@](C)([N:21]1CCCC1)[O-] 10=20;20,21=21
n_O > σ^*_C-N CC[C@@:20](C)([NH+:21]1CCCC1)[O-].[OH2:10]>>CC[C@:20](C)([OH2+:10])[O-].C1CC[NH:21]C1 10=20;20,21=21
3440

---

[H:17][C:6]1([C:5]([C:4]([N+:1]([C:7]1([H:19])[H:20])([H:2])[C@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O-:12])([H:13])[H:14])([H:15])[H:16])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t9\t2; 8\tsigma\t10\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@](C)(CC)[O-].[OH2:10]>>[H:20][OH2+:10].CC[C@@](C)([N:21]1CCCC1)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@:22]([CH2:23]C)([NH+]1CCCC1)[O-].[OH2:10]>>[H:20][OH2+:10].C[CH2-:23].[CH2:21]=[C@@:22]([NH+]1CCCC1)[O-] 10=20;20,21=21,22;22,23=23
3440

---

[H:27][C:11]1([C:10]([C:9]([N:8]([C:12]1([H:29])[H:30])[C@:6]([C:7]([H:20])([H:21])[H:22])([C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17])[O-:2])([H:23])[H:24])([H:25])[H:26])[H:28].[H:1][O+:5]([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '15\tsigma\t3\t2; 4\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)(N1CCCC1)[O-:10]>>[H:20][O:10][C@@](C)(CC)N1CCCC1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][C@@:23](C)(N1CCCC1)[O-:10].[OH3+]>>[H:20][O:10][C@@-:23](C)N1CCCC1.[CH2:22]=[CH2:21].[OH3+] 10=20;20,21=21,22;22,23=23
3443

---

[H:27][C:11]1([C:10]([C:9]([N:8]([C:12]1([H:29])[H:30])[C@:6]([C:7]([H:20])([H:21])[H:22])([C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17])[O-:2])([H:23])[H:24])([H:25])[H:26])[H:28].[H:1][O+:5]([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '20\tsigma\t7\t2; 6\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)(N1CCCC1)[O-:10]>>[H:20][O:10][C@@](C)(CC)N1CCCC1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@:22]([CH2:23]C)(N1CCCC1)[O-:10].[OH3+]>>[H:20][O:10][C@@:22](=[CH2:21])N1CCCC1.C[CH2-:23].[OH3+] 10=20;20,21=21,22;22,23=23
3443

---

[H:27][C:11]1([C:10]([C:9]([N:8]([C:12]1([H:29])[H:30])[C@:6]([C:7]([H:20])([H:21])[H:22])([C:2]([H:18])([H:19])[C:1]([H:15])([H:16])[H:17])[O:3][H:31])([H:23])[H:24])([H:25])[H:26])[H:28].[H:4][O+:5]([H:13])[H:14]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)(N1CCCC1)[OH:10]>>[H:20][OH+:10][C@@](C)(CC)N1CCCC1.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@@:20]([CH3:21])(N1CCCC1)[OH:10].[OH3+]>>[CH3-:21].CC[C@:20](=[OH+:10])N1CCCC1.[OH3+] 10=20;20,21=21
3446

---

[H:27][C:11]1([C:10]([C:9]([N:8]([C:12]1([H:29])[H:30])[C@:6]([C:7]([H:20])([H:21])[H:22])([C:2]([H:18])([H:19])[C:1]([H:15])([H:16])[H:17])[O:3][H:31])([H:23])[H:24])([H:25])[H:26])[H:28].[H:4][O+:5]([H:13])[H:14]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '15\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)(N1CCCC1)[OH:10]>>[H:20][OH+:10][C@@](C)(CC)N1CCCC1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[C@@](C)(N1CCCC1)[OH:10].[OH3+]>>[H:20][OH+:10][C@@](C)(C[CH2-:21])N1CCCC1.[OH3+] 10=20;20,21=21
3446

---

[H:18][C:8]1([C:7]([C:4]([N+:1](=[C:2]([C:5]([H:6])([H:12])[H:13])[C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])[C:9]1([H:20])[H:21])([H:14])[H:15])([H:16])[H:17])[H:19].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '6\tsigma\t5\t2; 2\tpi\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CC.[OH2:10]>>[H:20][OH2+:10].CC[C:22](=[CH2:21])[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CCC(=[N+]1CC[CH2:20][CH2:21]1)C.[OH2:10]>>CCC(=[N+]([CH2-:21])CC[CH2:20][OH2+:10])C 10=20;20,21=21
3452

---

[H:18][C:8]1([C:7]([C:4]([N+:1](=[C:2]([C:5]([H:6])([H:12])[H:13])[C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])[C:9]1([H:20])[H:21])([H:14])[H:15])([H:16])[H:17])[H:19].[H:27][O:3][H:28]
('3\tsp3\tNone\t2', '6\tsigma\t5\t2; 2\tpi\t1\t2') ('7\tsigma\t8\t2', '6\tsigma\t5\t2; 2\tpi\t1\t2')
n_O > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CC.[OH2:10]>>[H:20][OH2+:10].CC[C:22](=[CH2:21])[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1C[CH2:11][CH2:10]C1)CC.O>>[H:20][CH2:10]C[N:23](C[CH2+:11])[C:22](=[CH2:21])CC.O 10,11=10,20;20,21=21,22;22,23=23
3452

---

[H:17][C:6]1([C:5]([C:4]([N+:1]([C:7]1([H:19])[H:20])([H:2])[C@@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O-:12])([H:13])[H:14])([H:15])[H:16])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t9\t2; 8\tsigma\t10\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@](C)(CC)[O-].[OH2:10]>>[H:20][OH2+:10].CC[C@](C)([N:21]1CCCC1)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]([CH2:23]C)([NH+]1CCCC1)[O-].[OH2:10]>>[H:20][OH2+:10].C[CH2-:23].[CH2:21]=[C@:22]([NH+]1CCCC1)[O-] 10=20;20,21=21,22;22,23=23
3455

---

[H:17][C:6]1([C:5]([C:4]([N+:1]([C:7]1([H:19])[H:20])([H:2])[C@@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O-:12])([H:13])[H:14])([H:15])[H:16])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@](C)(CC)[O-].[OH2:10]>>[H:20][OH2+:10].CC[C@](C)([N:21]1CCCC1)[O-] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20][C@](C)([NH+]1CCCC1)[O-].[OH2:10]>>[CH3-:21].C[C@@]([CH2:20][OH2+:10])([NH+]1CCCC1)[O-] 10=20;20,21=21
3455

---

[H:17][C:6]1([C:5]([C:4]([N+:1]([C:7]1([H:19])[H:20])([H:2])[C@@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O-:12])([H:13])[H:14])([H:15])[H:16])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@](C)(CC)[O-].[OH2:10]>>[H:20][OH2+:10].CC[C@](C)([N:21]1CCCC1)[O-] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][N+:21]1(CC[CH2:11][CH2:10]1)[C@@](C)(CC)[O-].O>>[H:20][CH2:10][N:21](CC[CH2+:11])[C@@](C)(CC)[O-].O 10,11=10,20;20,21=21
3455

---

[H:17][C:6]1([C:5]([C:4]([N+:1]([C:7]1([H:19])[H:20])([H:2])[C@@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O-:12])([H:13])[H:14])([H:15])[H:16])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@](C)(CC)[O-].[OH2:10]>>[H:20][OH2+:10].CC[C@](C)([N:21]1CCCC1)[O-] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@:11]([CH3:10])(CC)[O-].O>>[H:20][CH3:10].CC[C@+:11]([N:21]1CCCC1)[O-].O 10,11=10,20;20,21=21
3455

---

[H:17][C:6]1([C:5]([C:4]([N+:1]([C:7]1([H:19])[H:20])([H:2])[C@@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O-:12])([H:13])[H:14])([H:15])[H:16])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('12\tsigma\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@](C)(CC)[O-].[OH2:10]>>[H:20][OH2+:10].CC[C@](C)([N:21]1CCCC1)[O-] 10=20;20,21=21
σ_O-C > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@:11](C)(CC)[O-:10].O>>[H:20][O-:10].CC[C@+:11](C)[N:21]1CCCC1.O 10,11=10,20;20,21=21
3455

---

[H:17][C:6]1([C:5]([C:4]([N+:1]([C:7]1([H:19])[H:20])([H:2])[C@@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O-:12])([H:13])[H:14])([H:15])[H:16])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('15\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@](C)(CC)[O-].[OH2:10]>>[H:20][OH2+:10].CC[C@](C)([N:21]1CCCC1)[O-] 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH:11]1CC[N+:21](C1)([H:20])[C@@](C)(CC)[O-].O>>[H:20][H:10].CC[C@](C)([N:21]1CC[CH+:11]C1)[O-].O 10,11=10,20;20,21=21
3455

---

[H:17][C:6]1([C:5]([C:4]([N+:1]([C:7]1([H:19])[H:20])([H:2])[C@@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O-:12])([H:13])[H:14])([H:15])[H:16])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('21\tsigma\t9\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@](C)(CC)[O-].[OH2:10]>>[H:20][OH2+:10].CC[C@](C)([N:21]1CCCC1)[O-] 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH2:11][C@@](CC)([N+:21]1(CCCC1)[H:20])[O-].O>>[H:20][H:10].CC[C@]([CH2+:11])([N:21]1CCCC1)[O-].O 10,11=10,20;20,21=21
3455

---

[H:10017][C:10006]1([C:10005]([C:10004]([N+:10001]([C:10007]1([H:10019])[H:10020])([H:10002])[C@@:10008]([C:10009]([H:10021])([H:10022])[H:10023])([C:10010]([H:10024])([H:10025])[C:10011]([H:10026])([H:10027])[H:10028])[O-:10012])([H:10013])[H:10014])([H:10015])[H:10016])[H:10018].[H:17][C:6]1([C:5]([C:4]([N+:1]([C:7]1([H:19])[H:20])([H:2])[C@@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O-:12])([H:13])[H:14])([H:15])[H:16])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10008\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@](C)(CC)[O-].CC[C@](C)([NH+]1CCCC1)[O-].[OH2:10]>>[H:20][OH2+:10].CC[C@](C)([NH+]1CCCC1)[O-].CC[C@](C)([N:21]1CCCC1)[O-] 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@](C)(CC)[O-].CC[C@:11](C)([NH+:10]1CCCC1)[O-].O>>[H:20][NH+:10]1CCCC1.CC[C@+:11](C)[O-].CC[C@](C)([N:21]1CCCC1)[O-].O 10,11=10,20;20,21=21
3457

---

[H:27][C:11]1([C:10]([C:9]([N:8]([C:12]1([H:29])[H:30])[C@@:6]([C:7]([H:20])([H:21])[H:22])([C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17])[O-:2])([H:23])[H:24])([H:25])[H:26])[H:28].[H:1][O+:5]([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '15\tsigma\t3\t2; 4\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@](C)(N1CCCC1)[O-:10]>>[H:20][O:10][C@](C)(CC)N1CCCC1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][C@:23](C)(N1CCCC1)[O-:10].[OH3+]>>[H:20][O:10][C@-:23](C)N1CCCC1.[CH2:22]=[CH2:21].[OH3+] 10=20;20,21=21,22;22,23=23
3458

---

[H:27][C:11]1([C:10]([C:9]([N:8]([C:12]1([H:29])[H:30])[C@@:6]([C:7]([H:20])([H:21])[H:22])([C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17])[O-:2])([H:23])[H:24])([H:25])[H:26])[H:28].[H:1][O+:5]([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@](C)(N1CCCC1)[O-:10]>>[H:20][O:10][C@](C)(CC)N1CCCC1.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-N CC[C@:20](C)([N:21]1CCCC1)[O-:10].[OH3+]>>CC[C@:20](=[O:10])C.C1CC[N-:21]C1.[OH3+] 10=20;20,21=21
3458

---

[H:27][C:11]1([C:10]([C:9]([N:8]([C:12]1([H:29])[H:30])[C@@:6]([C:7]([H:20])([H:21])[H:22])([C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17])[O-:2])([H:23])[H:24])([H:25])[H:26])[H:28].[H:1][O+:5]([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@](C)(N1CCCC1)[O-:10]>>[H:20][O:10][C@](C)(CC)N1CCCC1.[OH2:21] 10=20;20,21=21
n_O > σ^*_N-C CC[C@:21](C)([N:20]1CCCC1)[O-:10].[OH3+]>>CC[C@-:21](C)[O:10][N:20]1CCCC1.[OH3+] 10=20;20,21=21
3458

---

[H:27][C:11]1([C:10]([C:9]([N:8]([C:12]1([H:29])[H:30])[C@@:6]([C:7]([H:20])([H:21])[H:22])([C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17])[O-:2])([H:23])[H:24])([H:25])[H:26])[H:28].[H:1][O+:5]([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@](C)(N1CCCC1)[O-:10]>>[H:20][O:10][C@](C)(CC)N1CCCC1.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC[C@](C)(N1CC[CH2:10][CH2:11]1)[O-]>>[H:20][CH2:10]CCN([CH2+:11])[C@@](C)(CC)[O-].[OH2:21] 10,11=10,20;20,21=21
3458

---

[H:27][C:11]1([C:10]([C:9]([N:8]([C:12]1([H:29])[H:30])[C@@:6]([C:7]([H:20])([H:21])[H:22])([C:2]([H:18])([H:19])[C:1]([H:15])([H:16])[H:17])[O:3][H:31])([H:23])[H:24])([H:25])[H:26])[H:28].[H:4][O+:5]([H:13])[H:14]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@](C)(N1CCCC1)[OH:10]>>[H:20][OH+:10][C@](C)(CC)N1CCCC1.[OH2:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH2+:20].CC[C@](C)(N1CCCC1)[OH:10]>>[H-:21].CC[C@](C)(N1CCCC1)[OH+:10][OH2+:20] 10=20;20,21=21
3461

---

[H:27][C:11]1([C:10]([C:9]([N:8]([C:12]1([H:29])[H:30])[C@@:6]([C:7]([H:20])([H:21])[H:22])([C:2]([H:18])([H:19])[C:1]([H:15])([H:16])[H:17])[O:3][H:31])([H:23])[H:24])([H:25])[H:26])[H:28].[H:4][O+:5]([H:13])[H:14]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '20\tsigma\t7\t2; 6\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@](C)(N1CCCC1)[OH:10]>>[H:20][OH+:10][C@](C)(CC)N1CCCC1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]([CH2:23]C)(N1CCCC1)[OH:10].[OH3+]>>[H:20][OH+:10][C@:22](=[CH2:21])N1CCCC1.C[CH2-:23].[OH3+] 10=20;20,21=21,22;22,23=23
3461

---

[H:27][C:11]1([C:10]([C:9]([N:8]([C:12]1([H:29])[H:30])[C@@:6]([C:7]([H:20])([H:21])[H:22])([C:2]([H:18])([H:19])[C:1]([H:15])([H:16])[H:17])[O:3][H:31])([H:23])[H:24])([H:25])[H:26])[H:28].[H:4][O+:5]([H:13])[H:14]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('20\tsigma\t7\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@](C)(N1CCCC1)[OH:10]>>[H:20][OH+:10][C@](C)(CC)N1CCCC1.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@@](CC)(N1CCCC1)O.[H:20][OH2+:21]>>[H:10][H:20].CC[C@]([CH2+:11])(N1CCCC1)O.[OH2:21] 10,11=10,20;20,21=21
3461

---

[H:23][C:9]1([C:8]([C:7]([N:1]([C:10]1([H:25])[H:26])[C@@:2]([C:6]([H:16])([H:17])[H:18])([C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])[O+:3]([H:27])[H:28])([H:19])[H:20])([H:21])[H:22])[H:24]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '3\tsigma\t27\t2')
n_N > σ^*_C-O CC[C@:20](C)([N:10]1CCCC1)[OH2+:21]>>CC[C@:20](=[N+:10]1CCCC1)C.[OH2:21] 10=20;20,21=21
n_N > σ^*_O-H [H:21][OH+:20][C@](C)(CC)[N:10]1CCCC1>>[H-:21].CC[C@@]1([N+:10]2([OH+:20]1)CCCC2)C 10=20;20,21=21
3464

---

[H:10023][C:10009]1([C:10008]([C:10007]([N:10001]([C:10010]1([H:10025])[H:10026])[C@@:10002]([C:10006]([H:10016])([H:10017])[H:10018])([C:10005]([H:10014])([H:10015])[C:10004]([H:10011])([H:10012])[H:10013])[O+:10003]([H:10027])[H:10028])([H:10019])[H:10020])([H:10021])[H:10022])[H:10024].[H:23][C:9]1([C:8]([C:7]([N:1]([C:10]1([H:25])[H:26])[C@@:2]([C:6]([H:16])([H:17])[H:18])([C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13])[O+:3]([H:27])[H:28])([H:19])[H:20])([H:21])[H:22])[H:24]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '10001\tsigma\t10002\t2')
n_N > σ^*_C-O CC[C@](C)(N1CCCC1)[OH2+].CC[C@:20](C)([N:10]1CCCC1)[OH2+:21]>>CC[C@:20](=[N+:10]1CCCC1)C.CC[C@](C)(N1CCCC1)[OH2+].[OH2:21] 10=20;20,21=21
n_N > σ^*_N-C CC[C@:21](C)([N:20]1CCCC1)[OH2+].CC[C@](C)([N:10]1CCCC1)[OH2+]>>CC[C@-:21](C)[OH2+].CC[C@](C)([N+:10]1(CCCC1)[N:20]2CCCC2)[OH2+] 10=20;20,21=21
3465

---

[H:24][C:10]1([C:1](=[O:2])[C@:4]([C:7]([C:8]([C:9]1([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:6])[C:3]([H:15])([H:16])[H:17])[H:25].[H:28][C:12]1([C:11]([C:14]([N:5]([C:13]1([H:30])[H:31])[H:32])([H:33])[H:34])([H:26])[H:27])[H:29]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_N > π^*_C=O C[C@@H]1CCCC[C:20]1=[O:21].C1CC[NH:10]C1>>C[C@@H]1CCCC[C:20]1([NH+:10]2CCCC2)[O-:21] 10=20;20,21=21
n_N > σ^*_C-C [CH3:21][C@@H:20]1CCCCC1=O.C1CC[NH:10]C1>>[CH3-:21].C1CCC(=O)[C@H:20](C1)[NH+:10]2CCCC2 10=20;20,21=21
3467

---

[H:24][C:10]1([C:1](=[O:2])[C@:4]([C:7]([C:8]([C:9]1([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:6])[C:3]([H:15])([H:16])[H:17])[H:25].[H:28][C:12]1([C:11]([C:14]([N:5]([C:13]1([H:30])[H:31])[H:32])([H:33])[H:34])([H:26])[H:27])[H:29]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t20\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@@H]1CCCC[C:20]1=[O:21].C1CC[NH:10]C1>>C[C@@H]1CCCC[C:20]1([NH+:10]2CCCC2)[O-:21] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]1CC[C:20](=[O:21])[C@@H](C1)C.C1CCNC1>>[H+:11].C[C@@H]1C[CH:10]2[C:20]1(CC2)[O-:21].C1CCNC1 10,11=10,20;20,21=21
3467

---

[H:24][C:10]1([C:1](=[O:2])[C@:4]([C:7]([C:8]([C:9]1([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:6])[C:3]([H:15])([H:16])[H:17])[H:25].[H:28][C:12]1([C:11]([C:14]([N:5]([C:13]1([H:30])[H:31])[H:32])([H:33])[H:34])([H:26])[H:27])[H:29]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t24\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@@H]1CCCC[C:20]1=[O:21].C1CC[NH:10]C1>>C[C@@H]1CCCC[C:20]1([NH+:10]2CCCC2)[O-:21] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]1CCC[C@H]([C:20]1=[O:21])C.C1CCNC1>>[H+:11].C[C@@H]1CCC[CH:10]=[C:20]1[O-:21].C1CCNC1 10,11=10,20;20,21=21
3467

---

[H:10024][C:10010]1([C:10001](=[O:10002])[C@:10004]([C:10007]([C:10008]([C:10009]1([H:10022])[H:10023])([H:10020])[H:10021])([H:10018])[H:10019])([H:10006])[C:10003]([H:10015])([H:10016])[H:10017])[H:10025].[H:24][C:10]1([C:1](=[O:2])[C@:4]([C:7]([C:8]([C:9]1([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:6])[C:3]([H:15])([H:16])[H:17])[H:25].[H:28][C:12]1([C:11]([C:14]([N:5]([C:13]1([H:30])[H:31])[H:32])([H:33])[H:34])([H:26])[H:27])[H:29]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tpi\t10002\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@@H]1CCCCC1=O.C[C@@H]1CCCC[C:20]1=[O:21].C1CC[NH:10]C1>>C[C@@H]1CCCCC1=O.C[C@@H]1CCCC[C:20]1([NH+:10]2CCCC2)[O-:21] 10=20;20,21=21
π_C=O > π^*_C=O C[C@@H]1CCCC[C:10]1=[O:11].C[C@@H]1CCCC[C:20]1=[O:21].C1CCNC1>>C[C@@H]1CCCC[C:20]1([C:10]2(CCCC[C@H]2C)[O+:11])[O-:21].C1CCNC1 10,11=10,20;20,21=21
3469

---

[H:29][C:11]1([C:10]([C:9]([C@@:8]([C@:13]([C:12]1([H:31])[H:32])([H:14])[C:15]([H:33])([H:34])[H:35])([N+:1]2([C:7]([C:6]([C:5]([C:4]2([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[H:2])[O-:16])([H:25])[H:26])([H:27])[H:28])[H:30].[H:36][O:3][H:37]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '19\tsigma\t5\t2; 4\tsigma\t17\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@]2(CCCC[C@H]2C)[O-].[OH2:10]>>[H:20][OH2+:10].C[C@@H]1CCCC[C@@]1([N:21]2CCCC2)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CC[NH+]([CH:22]1[H:23])[C@]2(CCCC[C@H]2C)[O-].[OH2:10]>>[H-:23].[H:20][OH2+:10].C[C@@H]1CCCC[C@@]1([NH+]2CC[CH:21]=[CH:22]2)[O-] 10=20;20,21=21,22;22,23=23
3470

---

[H:29][C:11]1([C:10]([C:9]([C@@:8]([C@:13]([C:12]1([H:31])[H:32])([H:14])[C:15]([H:33])([H:34])[H:35])([N+:1]2([C:7]([C:6]([C:5]([C:4]2([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[H:2])[O-:16])([H:25])[H:26])([H:27])[H:28])[H:30].[H:36][O:3][H:37]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tsigma\t13\t2; 12\tsigma\t11\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@]2(CCCC[C@H]2C)[O-].[OH2:10]>>[H:20][OH2+:10].C[C@@H]1CCCC[C@@]1([N:21]2CCCC2)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1([CH2:22][CH2:23]CC[C@@]1([NH+]2CCCC2)[O-])C.[OH2:10]>>[H:20][OH2+:10].C[C@:21](=[CH2:22])[C@](CC[CH2-:23])([NH+]1CCCC1)[O-] 10=20;20,21=21,22;22,23=23
3470

---

[H:29][C:11]1([C:10]([C:9]([C@@:8]([C@:13]([C:12]1([H:31])[H:32])([H:14])[C:15]([H:33])([H:34])[H:35])([N+:1]2([C:7]([C:6]([C:5]([C:4]2([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[H:2])[O-:16])([H:25])[H:26])([H:27])[H:28])[H:30].[H:36][O:3][H:37]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t15\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@]2(CCCC[C@H]2C)[O-].[OH2:10]>>[H:20][OH2+:10].C[C@@H]1CCCC[C@@]1([N:21]2CCCC2)[O-] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C@@H:20]1CCCC[C@@]1([NH+]2CCCC2)[O-].[OH2:10]>>[CH3-:21].C1CC[C@@]([C@H:20](C1)[OH2+:10])([NH+]2CCCC2)[O-] 10=20;20,21=21
3470

---

[H:29][C:11]1([C:10]([C:9]([C@@:8]([C@:13]([C:12]1([H:31])[H:32])([H:14])[C:15]([H:33])([H:34])[H:35])([N+:1]2([C:7]([C:6]([C:5]([C:4]2([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[H:2])[O-:16])([H:25])[H:26])([H:27])[H:28])[H:30].[H:36][O:3][H:37]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '29\tsigma\t11\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@]2(CCCC[C@H]2C)[O-].[OH2:10]>>[H:20][OH2+:10].C[C@@H]1CCCC[C@@]1([N:21]2CCCC2)[O-] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC[C@@]([C@@H](C1)C)([NH+]2CCCC2)[O-].[OH2:10]>>[H:20][OH2+:10].C[C@@H]1C[CH-:21]CC[C@@]1([NH+]2CCCC2)[O-] 10=20;20,21=21
3470

---

[H:29][C:11]1([C:10]([C:9]([C@@:8]([C@:13]([C:12]1([H:31])[H:32])([H:14])[C:15]([H:33])([H:34])[H:35])([N+:1]2([C:7]([C:6]([C:5]([C:4]2([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[H:2])[O-:16])([H:25])[H:26])([H:27])[H:28])[H:30].[H:10036][O:10003][H:10037].[H:36][O:3][H:37]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10003\tsigma\t10036\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@]2(CCCC[C@H]2C)[O-].O.[OH2:10]>>[H:20][OH2+:10].C[C@@H]1CCCC[C@@]1([N:21]2CCCC2)[O-].O 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH:20].C[C@@H]1CCCC[C@@]1([NH+]2CCCC2)[O-].[OH2:10]>>[H-:21].C[C@@H]1CCCC[C@@]1([NH+]2CCCC2)[O-].[OH2+:10][OH:20] 10=20;20,21=21
3471

---

[H:24][C:8]1([C:9]([C:10]([C@@:11]([C@:4]([C:7]1([H:22])[H:23])([H:6])[C:3]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O-:2])([H:28])[H:29])([H:26])[H:27])[H:25].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '26\tsigma\t9\t2; 8\tsigma\t24\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@@]1(N2CCCC2)[O-:10]>>[H:20][O:10][C@@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1C[C@H]([C@](C[CH:21]1[H:20])(N2CCCC2)[O-:10])C.[OH3+]>>[H-:23].[H:20][O:10][C@@]1(C[CH:21]=[CH:22]C[C@H]1C)N2CCCC2.[OH3+] 10=20;20,21=21,22;22,23=23
3473

---

[H:24][C:8]1([C:9]([C:10]([C@@:11]([C@:4]([C:7]1([H:22])[H:23])([H:6])[C:3]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O-:2])([H:28])[H:29])([H:26])[H:27])[H:25].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t19\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@@]1(N2CCCC2)[O-:10]>>[H:20][O:10][C@@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH2:10][C@@H]1CCCC[C@@]1(N2CCCC2)[O-].[H:20][OH2+:21]>>[H+:11].[H:20][CH2:10][C@@H]1CCCC[C@@]1(N2CCCC2)[O-].[OH2:21] 10,11=10,20;20,21=21
3473

---

[H:24][C:8]1([C:9]([C:10]([C@@:11]([C@:4]([C:7]1([H:22])[H:23])([H:6])[C:3]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O-:2])([H:28])[H:29])([H:26])[H:27])[H:25].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tsigma\t3\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@@]1(N2CCCC2)[O-:10]>>[H:20][O:10][C@@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:11][C@@H:10]1CCCC[C@@]1(N2CCCC2)[O-]>>[H][C@@:10]1(CCCC[C@@]1(N2CCCC2)[O-])[H:20].[CH3+:11].[OH2:21] 10,11=10,20;20,21=21
3473

---

[H:24][C:8]1([C:9]([C:10]([C@@:11]([C@:4]([C:7]1([H:22])[H:23])([H:6])[C:3]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O-:2])([H:28])[H:29])([H:26])[H:27])[H:25].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tsigma\t8\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@@]1(N2CCCC2)[O-:10]>>[H:20][O:10][C@@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[C@@H]1[CH2:10][CH2:11]CC[C@@]1(N2CCCC2)[O-]>>[H:20][CH2:10][C@@H](C)[C@](CC[CH2+:11])(N1CCCC1)[O-].[OH2:21] 10,11=10,20;20,21=21
3473

---

[H:24][C:8]1([C:9]([C:10]([C@@:11]([C@:4]([C:7]1([H:22])[H:23])([H:6])[C:3]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O-:2])([H:28])[H:29])([H:26])[H:27])[H:25].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('9\tsigma\t8\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@@]1(N2CCCC2)[O-:10]>>[H:20][O:10][C@@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[C@@H]1C[CH2:11][CH2:10]C[C@@]1(N2CCCC2)[O-]>>[H:20][CH2:10]C[C@@]([C@H](C)C[CH2+:11])(N1CCCC1)[O-].[OH2:21] 10,11=10,20;20,21=21
3473

---

[H:24][C:8]1([C:9]([C:10]([C@@:11]([C@:4]([C:7]1([H:22])[H:23])([H:6])[C:3]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O-:2])([H:28])[H:29])([H:26])[H:27])[H:25].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('13\tsigma\t12\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@@]1(N2CCCC2)[O-:10]>>[H:20][O:10][C@@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
σ_C-N > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@@]1([N:11]2CCC[CH2:10]2)[O-]>>[H:20][CH2:10]CCC[N+:11][C@]1(CCCC[C@H]1C)[O-].[OH2:21] 10,11=10,20;20,21=21
3473

---

[H:24][C:8]1([C:9]([C:10]([C@@:11]([C@:4]([C:7]1([H:22])[H:23])([H:6])[C:3]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O-:2])([H:28])[H:29])([H:26])[H:27])[H:25].[H:10001][O+:10005]([H:10017])[H:10018].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsigma\t10001\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@@]1(N2CCCC2)[O-:10].[OH3+]>>[H:20][O:10][C@@]1(CCCC[C@H]1C)N2CCCC2.[OH3+].[OH2:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH2+:10].[H:20][OH2+:21].C[C@@H]1CCCC[C@@]1(N2CCCC2)[O-]>>[H+:11].[H:20][OH2+:10].C[C@@H]1CCCC[C@@]1(N2CCCC2)[O-].[OH2:21] 10,11=10,20;20,21=21
3475

---

[H:24][C:8]1([C:9]([C:10]([C@@:11]([C@:2]([C:7]1([H:22])[H:23])([H:6])[C:1]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O:3][H:38])([H:28])[H:29])([H:26])[H:27])[H:25].[H:4][O+:5]([H:17])[H:18]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@@]1(N2CCCC2)[OH:10]>>[H:20][OH+:10][C@@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C@@H:20]1CCCC[C@@]1(N2CCCC2)[OH:10].[OH3+]>>[CH3-:21].C1CC[C@@]2([C@H:20](C1)[OH+:10]2)N3CCCC3.[OH3+] 10=20;20,21=21
3476

---

[H:24][C:8]1([C:9]([C:10]([C@@:11]([C@:2]([C:7]1([H:22])[H:23])([H:6])[C:1]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O:3][H:38])([H:28])[H:29])([H:26])[H:27])[H:25].[H:4][O+:5]([H:17])[H:18]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@@]1(N2CCCC2)[OH:10]>>[H:20][OH+:10][C@@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-N C[C@@H]1CCCC[C@@:20]1([N:21]2CCCC2)[OH:10].[OH3+]>>C[C@@H]1CCCC[C@:20]1=[OH+:10].C1CC[N-:21]C1.[OH3+] 10=20;20,21=21
3476

---

[H:24][C:8]1([C:9]([C:10]([C@@:11]([C@:2]([C:7]1([H:22])[H:23])([H:6])[C:1]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O:3][H:38])([H:28])[H:29])([H:26])[H:27])[H:25].[H:4][O+:5]([H:17])[H:18]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '30\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@@]1(N2CCCC2)[OH:10]>>[H:20][OH+:10][C@@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCCN1[C@]2(CCCC[C@H]2C)[OH:10].[OH3+]>>[H:20][OH+:10][C@@]1(CCCC[C@H]1C)N2CCC[CH-:21]2.[OH3+] 10=20;20,21=21
3476

---

[H:24][C:8]1([C:9]([C:10]([C@@:11]([C@:2]([C:7]1([H:22])[H:23])([H:6])[C:1]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O:3][H:38])([H:28])[H:29])([H:26])[H:27])[H:25].[H:4][O+:5]([H:17])[H:18]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t2\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@@]1(N2CCCC2)[OH:10]>>[H:20][OH+:10][C@@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@:11]1(CCCC[C@@]1(N2CCCC2)O)C.[H:20][OH2+:21]>>[H:10][H:20].C[C@@+:11]1CCCC[C@@]1(N2CCCC2)O.[OH2:21] 10,11=10,20;20,21=21
3476

---

[H:24][C:8]1([C:9]([C:10]([C@@:11]([C@:2]([C:7]1([H:22])[H:23])([H:6])[C:1]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O:3][H:38])([H:28])[H:29])([H:26])[H:27])[H:25].[H:4][O+:5]([H:17])[H:18]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('12\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@@]1(N2CCCC2)[OH:10]>>[H:20][OH+:10][C@@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@@]1([N:10]2CCCC2)O>>[H:20][N+:10]1(CCCC1)[C@]2(CCCC[C@H]2C)O.[OH2:21] 10=20;20,21=21
3476

---

[H:20][C:8]1([C:9]([C:10]([C@@:2]([C@:5]([C:7]1([H:18])[H:19])([H:6])[C:4]([H:15])([H:16])[H:17])([N:1]2[C:14]([C:13]([C:12]([C:11]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[O+:3]([H:34])[H:35])([H:24])[H:25])([H:22])[H:23])[H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_N > σ^*_C-O C[C@@H]1CCCC[C@@:20]1([N:10]2CCCC2)[OH2+:21]>>C[C@@H]1CCCC[C@:20]1=[N+:10]2CCCC2.[OH2:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][C@:20]1(CCCC[C@@]1([N:10]2CCCC2)[OH2+])C>>[H-:21].C[C@@:20]12CCCC[C@@]1([N+:10]23CCCC3)[OH2+] 10=20;20,21=21
3479

---

[H:20][C:8]1([C:9]([C:10]([C@@:2]([C@:5]([C:7]1([H:18])[H:19])([H:6])[C:4]([H:15])([H:16])[H:17])([N:1]2[C:14]([C:13]([C:12]([C:11]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[O+:3]([H:34])[H:35])([H:24])[H:25])([H:22])[H:23])[H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '24\tsigma\t10\t2; 9\tsigma\t22\t2')
n_N > σ^*_C-O C[C@@H]1CCCC[C@@:20]1([N:10]2CCCC2)[OH2+:21]>>C[C@@H]1CCCC[C@:20]1=[N+:10]2CCCC2.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C@H]([C@]([CH:21]1[H:20])([N:10]2CCCC2)[OH2+])C>>[H-:23].[H:20][N+:10]1(CCCC1)[C@]2([CH:21]=[CH:22]CC[C@H]2C)[OH2+] 10=20;20,21=21,22;22,23=23
3479

---

[H:20][C:8]1([C:9]([C:10]([C@@:2]([C@:5]([C:7]1([H:18])[H:19])([H:6])[C:4]([H:15])([H:16])[H:17])([N:1]2[C:14]([C:13]([C:12]([C:11]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[O+:3]([H:34])[H:35])([H:24])[H:25])([H:22])[H:23])[H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '11\tsigma\t26\t2')
n_N > σ^*_C-O C[C@@H]1CCCC[C@@:20]1([N:10]2CCCC2)[OH2+:21]>>C[C@@H]1CCCC[C@:20]1=[N+:10]2CCCC2.[OH2:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20]1CCC[N:10]1[C@]2(CCCC[C@H]2C)[OH2+]>>[H-:21].C[C@@H]1CCCC[C@@]1([N+:10]2=[CH:20]CCC2)[OH2+] 10=20;20,21=21
3479

---

[H:20][C:8]1([C:9]([C:10]([C@@:2]([C@:5]([C:7]1([H:18])[H:19])([H:6])[C:4]([H:15])([H:16])[H:17])([N:1]2[C:14]([C:13]([C:12]([C:11]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[O+:3]([H:34])[H:35])([H:24])[H:25])([H:22])[H:23])[H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('9\tsigma\t22\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O C[C@@H]1CCCC[C@@:20]1([N:10]2CCCC2)[OH2+:21]>>C[C@@H]1CCCC[C@:20]1=[N+:10]2CCCC2.[OH2:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10]1CC[C@H]([C@:20](C1)(N2CCCC2)[OH2+:21])C>>[H+:11].C[C@@H]1CC[CH:10]2[C@:20]1(C2)N3CCCC3.[OH2:21] 10,11=10,20;20,21=21
3479

---

[H:20][C:8]1([C:9]([C:10]([C@@:2]([C@:5]([C:7]1([H:18])[H:19])([H:6])[C:4]([H:15])([H:16])[H:17])([N:1]2[C:14]([C:13]([C:12]([C:11]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[O+:3]([H:34])[H:35])([H:24])[H:25])([H:22])[H:23])[H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('15\tsigma\t4\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O C[C@@H]1CCCC[C@@:20]1([N:10]2CCCC2)[OH2+:21]>>C[C@@H]1CCCC[C@:20]1=[N+:10]2CCCC2.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@@H]1CCCC[C@@:20]1(N2CCCC2)[OH2+:21]>>[H:10][C@:20]1(CCCC[C@H]1[CH2+:11])N2CCCC2.[OH2:21] 10,11=10,20;20,21=21
3479

---

[H:20][C:8]1([C:9]([C:10]([C@@:2]([C@:5]([C:7]1([H:18])[H:19])([H:6])[C:4]([H:15])([H:16])[H:17])([N:1]2[C:14]([C:13]([C:12]([C:11]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[O+:3]([H:34])[H:35])([H:24])[H:25])([H:22])[H:23])[H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('28\tsigma\t12\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O C[C@@H]1CCCC[C@@:20]1([N:10]2CCCC2)[OH2+:21]>>C[C@@H]1CCCC[C@:20]1=[N+:10]2CCCC2.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11]1CCN(C1)[C@:20]2(CCCC[C@H]2C)[OH2+:21]>>[H:10][C@:20]1(CCCC[C@H]1C)N2CC[CH+:11]C2.[OH2:21] 10,11=10,20;20,21=21
3479

---

[H:10020][C:10008]1([C:10009]([C:10010]([C@@:10002]([C@:10005]([C:10007]1([H:10018])[H:10019])([H:10006])[C:10004]([H:10015])([H:10016])[H:10017])([N:10001]2[C:10014]([C:10013]([C:10012]([C:10011]2([H:10026])[H:10027])([H:10028])[H:10029])([H:10030])[H:10031])([H:10032])[H:10033])[O+:10003]([H:10034])[H:10035])([H:10024])[H:10025])([H:10022])[H:10023])[H:10021].[H:20][C:8]1([C:9]([C:10]([C@@:2]([C@:5]([C:7]1([H:18])[H:19])([H:6])[C:4]([H:15])([H:16])[H:17])([N:1]2[C:14]([C:13]([C:12]([C:11]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[O+:3]([H:34])[H:35])([H:24])[H:25])([H:22])[H:23])[H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('10003\tsigma\t10002\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O C[C@@H]1CCCC[C@@]1(N2CCCC2)[OH2+].C[C@@H]1CCCC[C@@:20]1([N:10]2CCCC2)[OH2+:21]>>C[C@@H]1CCCC[C@:20]1=[N+:10]2CCCC2.C[C@@H]1CCCC[C@@]1(N2CCCC2)[OH2+].[OH2:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C[C@@H]1CCCC[C@@:11]1(N2CCCC2)[OH2+:10].C[C@@H]1CCCC[C@@:20]1(N2CCCC2)[OH2+:21]>>C[C@@H]1CCCC[C@@+:11]1N2CCCC2.C[C@@H]1CCCC[C@:20]1(N2CCCC2)[OH2+:10].[OH2:21] 10,11=10,20;20,21=21
3481

---

[H:6][C:5]1([C:2](=[N+:1]2[C:14]([C:13]([C:12]([C:11]2([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C@:9]([C:8]([C:7]([C:4]1([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:10])[C:15]([H:31])([H:32])[H:33])[H:16].[H:34][O:3][H:35]
('3\tsp3\tNone\t2', '6\tsigma\t5\t2; 2\tpi\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t5\t2; 4\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=N [H:20][CH:21]1CCC[C@H]([C:22]1=[N+:23]2CCCC2)C.[OH2:10]>>[H:20][OH2+:10].C[C@@H]1CCC[CH:21]=[C:22]1[N:23]2CCCC2 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[C@H](C1=[N+]2CCCC2)C.[OH2:10]>>[H:20][OH2+:10].C[C@H](C[CH2-:23])C(=[N+]1CCCC1)[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
3482

---

[H:6][C:5]1([C:2](=[N+:1]2[C:14]([C:13]([C:12]([C:11]2([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C@:9]([C:8]([C:7]([C:4]1([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:10])[C:15]([H:31])([H:32])[H:33])[H:16].[H:34][O:3][H:35]
('3\tsp3\tNone\t2', '6\tsigma\t5\t2; 2\tpi\t1\t2') ('3\tsp3\tNone\t2', '1\tpi\t2\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=N [H:20][CH:21]1CCC[C@H]([C:22]1=[N+:23]2CCCC2)C.[OH2:10]>>[H:20][OH2+:10].C[C@@H]1CCC[CH:21]=[C:22]1[N:23]2CCCC2 10=20;20,21=21,22;22,23=23
n_O > π^*_N=C > σ^*_C-H [H:23][C@:22]1(CCCC[C:21]1=[N+:20]2CCCC2)C.[OH2:10]>>[H-:23].C[C@:22]1=[C:21](CCCC1)[N+:20]2(CCCC2)[OH2+:10] 10=20;20,21=21,22;22,23=23
3482

---

[H:6][C:5]1([C:2](=[N+:1]2[C:14]([C:13]([C:12]([C:11]2([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C@:9]([C:8]([C:7]([C:4]1([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:10])[C:15]([H:31])([H:32])[H:33])[H:16].[H:34][O:3][H:35]
('3\tsp3\tNone\t2', '6\tsigma\t5\t2; 2\tpi\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t5\t2')
n_O > σ^*_H-C > π^*_C=N [H:20][CH:21]1CCC[C@H]([C:22]1=[N+:23]2CCCC2)C.[OH2:10]>>[H:20][OH2+:10].C[C@@H]1CCC[CH:21]=[C:22]1[N:23]2CCCC2 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@@H]1CCC[CH2:21][C:20]1=[N+]2CCCC2.[OH2:10]>>C[C@H](CCC[CH2-:21])[C:20](=[N+]1CCCC1)[OH2+:10] 10=20;20,21=21
3482

---

[H:6][C:5]1([C:2](=[N+:1]2[C:14]([C:13]([C:12]([C:11]2([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C@:9]([C:8]([C:7]([C:4]1([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:10])[C:15]([H:31])([H:32])[H:33])[H:16].[H:34][O:3][H:35]
('3\tsp3\tNone\t2', '6\tsigma\t5\t2; 2\tpi\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t9\t2; 2\tpi\t1\t2')
n_O > σ^*_H-C > π^*_C=N [H:20][CH:21]1CCC[C@H]([C:22]1=[N+:23]2CCCC2)C.[OH2:10]>>[H:20][OH2+:10].C[C@@H]1CCC[CH:21]=[C:22]1[N:23]2CCCC2 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=N [H:20][C@:21]1(CCCC[C:22]1=[N+:23]2CCCC2)C.[OH2:10]>>[H:20][OH2+:10].C[C@:21]1=[C:22](CCCC1)[N:23]2CCCC2 10=20;20,21=21,22;22,23=23
3482

---

[H:6][C:5]1([C:2](=[N+:1]2[C:14]([C:13]([C:12]([C:11]2([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C@:9]([C:8]([C:7]([C:4]1([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:10])[C:15]([H:31])([H:32])[H:33])[H:16].[H:34][O:3][H:35]
('3\tsp3\tNone\t2', '6\tsigma\t5\t2; 2\tpi\t1\t2') ('25\tsigma\t12\t2', '6\tsigma\t5\t2; 2\tpi\t1\t2')
n_O > σ^*_H-C > π^*_C=N [H:20][CH:21]1CCC[C@H]([C:22]1=[N+:23]2CCCC2)C.[OH2:10]>>[H:20][OH2+:10].C[C@@H]1CCC[CH:21]=[C:22]1[N:23]2CCCC2 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=N [H:10][CH:11]1CC[N+:23](=[C:22]2[CH:21](CCC[C@H]2C)[H:20])C1.O>>[H:20][H:10].C[C@@H]1CCC[CH:21]=[C:22]1[N:23]2CC[CH+:11]C2.O 10,11=10,20;20,21=21,22;22,23=23
3482

---

[H:29][C:11]1([C:10]([C:9]([C@:8]([C@:13]([C:12]1([H:31])[H:32])([H:14])[C:15]([H:33])([H:34])[H:35])([N+:1]2([C:7]([C:6]([C:5]([C:4]2([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[H:2])[O-:16])([H:25])[H:26])([H:27])[H:28])[H:30].[H:36][O:3][H:37]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t6\t2; 5\tsigma\t19\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@]2(CCCC[C@H]2C)[O-].[OH2:10]>>[H:20][OH2+:10].C[C@@H]1CCCC[C@]1([N:21]2CCCC2)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1C[NH+](C[CH:21]1[H:20])[C@@]2(CCCC[C@H]2C)[O-].[OH2:10]>>[H-:23].[H:20][OH2+:10].C[C@@H]1CCCC[C@]1([NH+]2C[CH:21]=[CH:22]C2)[O-] 10=20;20,21=21,22;22,23=23
3485

---

[H:29][C:11]1([C:10]([C:9]([C@:8]([C@:13]([C:12]1([H:31])[H:32])([H:14])[C:15]([H:33])([H:34])[H:35])([N+:1]2([C:7]([C:6]([C:5]([C:4]2([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[H:2])[O-:16])([H:25])[H:26])([H:27])[H:28])[H:30].[H:36][O:3][H:37]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@]2(CCCC[C@H]2C)[O-].[OH2:10]>>[H:20][OH2+:10].C[C@@H]1CCCC[C@]1([N:21]2CCCC2)[O-] 10=20;20,21=21
n_O > σ^*_C-C C[C@@H]1CC[CH2:21][CH2:20][C@]1([NH+]2CCCC2)[O-].[OH2:10]>>C[C@H](CC[CH2-:21])[C@@]([CH2:20][OH2+:10])([NH+]1CCCC1)[O-] 10=20;20,21=21
3485

---

[H:29][C:11]1([C:10]([C:9]([C@:8]([C@:13]([C:12]1([H:31])[H:32])([H:14])[C:15]([H:33])([H:34])[H:35])([N+:1]2([C:7]([C:6]([C:5]([C:4]2([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[H:2])[O-:16])([H:25])[H:26])([H:27])[H:28])[H:30].[H:36][O:3][H:37]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t8\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@]2(CCCC[C@H]2C)[O-].[OH2:10]>>[H:20][OH2+:10].C[C@@H]1CCCC[C@]1([N:21]2CCCC2)[O-] 10=20;20,21=21
n_O > σ^*_C-C C[C@@H:20]1CCCC[C@:21]1([NH+]2CCCC2)[O-].[OH2:10]>>C[C@@H:20](CCCC[C@-:21]([NH+]1CCCC1)[O-])[OH2+:10] 10=20;20,21=21
3485

---

[H:29][C:11]1([C:10]([C:9]([C@:8]([C@:13]([C:12]1([H:31])[H:32])([H:14])[C:15]([H:33])([H:34])[H:35])([N+:1]2([C:7]([C:6]([C:5]([C:4]2([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[H:2])[O-:16])([H:25])[H:26])([H:27])[H:28])[H:30].[H:36][O:3][H:37]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '31\tsigma\t12\t2; 13\tsigma\t8\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@]2(CCCC[C@H]2C)[O-].[OH2:10]>>[H:20][OH2+:10].C[C@@H]1CCCC[C@]1([N:21]2CCCC2)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@:23]([C@@H:22]1C)([NH+]2CCCC2)[O-].[OH2:10]>>[H:20][OH2+:10].C[C@@H:22]=[CH:21]CCC[C@-:23]([NH+]1CCCC1)[O-] 10=20;20,21=21,22;22,23=23
3485

---

[H:29][C:11]1([C:10]([C:9]([C@:8]([C@:13]([C:12]1([H:31])[H:32])([H:14])[C:15]([H:33])([H:34])[H:35])([N+:1]2([C:7]([C:6]([C:5]([C:4]2([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[H:2])[O-:16])([H:25])[H:26])([H:27])[H:28])[H:30].[H:36][O:3][H:37]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '31\tsigma\t12\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@]2(CCCC[C@H]2C)[O-].[OH2:10]>>[H:20][OH2+:10].C[C@@H]1CCCC[C@]1([N:21]2CCCC2)[O-] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCC[C@]([C@@H]1C)([NH+]2CCCC2)[O-].[OH2:10]>>[H:20][OH2+:10].C[C@@H]1[CH-:21]CCC[C@]1([NH+]2CCCC2)[O-] 10=20;20,21=21
3485

---

[H:29][C:11]1([C:10]([C:9]([C@:8]([C@:13]([C:12]1([H:31])[H:32])([H:14])[C:15]([H:33])([H:34])[H:35])([N+:1]2([C:7]([C:6]([C:5]([C:4]2([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[H:2])[O-:16])([H:25])[H:26])([H:27])[H:28])[H:30].[H:36][O:3][H:37]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@]2(CCCC[C@H]2C)[O-].[OH2:10]>>[H:20][OH2+:10].C[C@@H]1CCCC[C@]1([N:21]2CCCC2)[O-] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@]2(CC[CH2:10][CH2:11][C@H]2C)[O-].O>>[H:20][CH2:10]CC[C@]([C@H](C)[CH2+:11])([N:21]1CCCC1)[O-].O 10,11=10,20;20,21=21
3485

---

[H:29][C:11]1([C:10]([C:9]([C@:8]([C@:13]([C:12]1([H:31])[H:32])([H:14])[C:15]([H:33])([H:34])[H:35])([N+:1]2([C:7]([C:6]([C:5]([C:4]2([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[H:2])[O-:16])([H:25])[H:26])([H:27])[H:28])[H:30].[H:36][O:3][H:37]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('12\tsigma\t11\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@]2(CCCC[C@H]2C)[O-].[OH2:10]>>[H:20][OH2+:10].C[C@@H]1CCCC[C@]1([N:21]2CCCC2)[O-] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@]2(CC[CH2:11][CH2:10][C@H]2C)[O-].O>>[H:20][CH2:10][C@@H](C)[C@@](CC[CH2+:11])([N:21]1CCCC1)[O-].O 10,11=10,20;20,21=21
3485

---

[H:29][C:11]1([C:10]([C:9]([C@:8]([C@:13]([C:12]1([H:31])[H:32])([H:14])[C:15]([H:33])([H:34])[H:35])([N+:1]2([C:7]([C:6]([C:5]([C:4]2([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[H:2])[O-:16])([H:25])[H:26])([H:27])[H:28])[H:30].[H:36][O:3][H:37]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('31\tsigma\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][N+:21]1(CCCC1)[C@@]2(CCCC[C@H]2C)[O-].[OH2:10]>>[H:20][OH2+:10].C[C@@H]1CCCC[C@]1([N:21]2CCCC2)[O-] 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH:11]1CCC[C@]([C@@H]1C)([N+:21]2(CCCC2)[H:20])[O-].O>>[H:10][H:20].C[C@@H]1[CH+:11]CCC[C@]1([N:21]2CCCC2)[O-].O 10,11=10,20;20,21=21
3485

---

[H:24][C:8]1([C:9]([C:10]([C@:11]([C@:4]([C:7]1([H:22])[H:23])([H:6])[C:3]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O-:2])([H:28])[H:29])([H:26])[H:27])[H:25].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@]1(N2CCCC2)[O-:10]>>[H:20][O:10][C@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@:20]1(CCCC[C@]1(N2CCCC2)[O-:10])C.[OH3+]>>[H-:21].C[C@@:20]12CCCC[C@@]1([O:10]2)N3CCCC3.[OH3+] 10=20;20,21=21
3488

---

[H:24][C:8]1([C:9]([C:10]([C@:11]([C@:4]([C:7]1([H:22])[H:23])([H:6])[C:3]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O-:2])([H:28])[H:29])([H:26])[H:27])[H:25].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '19\tsigma\t3\t2; 4\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@]1(N2CCCC2)[O-:10]>>[H:20][O:10][C@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22]1[CH2:23]CCC[C@]1(N2CCCC2)[O-:10].[OH3+]>>[H:20][O:10][C@@](CCC[CH2-:23])([C@H:22]=[CH2:21])N1CCCC1.[OH3+] 10=20;20,21=21,22;22,23=23
3488

---

[H:24][C:8]1([C:9]([C:10]([C@:11]([C@:4]([C:7]1([H:22])[H:23])([H:6])[C:3]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O-:2])([H:28])[H:29])([H:26])[H:27])[H:25].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '28\tsigma\t10\t2; 9\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@]1(N2CCCC2)[O-:10]>>[H:20][O:10][C@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C@H]([C@@]([CH:21]1[H:20])(N2CCCC2)[O-:10])C.[OH3+]>>[H-:23].[H:20][O:10][C@]1([CH:21]=[CH:22]CC[C@H]1C)N2CCCC2.[OH3+] 10=20;20,21=21,22;22,23=23
3488

---

[H:24][C:8]1([C:9]([C:10]([C@:11]([C@:4]([C:7]1([H:22])[H:23])([H:6])[C:3]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O-:2])([H:28])[H:29])([H:26])[H:27])[H:25].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@]1(N2CCCC2)[O-:10]>>[H:20][O:10][C@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-N C[C@@H]1CCCC[C@:20]1([N:21]2CCCC2)[O-:10].[OH3+]>>C[C@@H]1CCCC[C@@:20]1=[O:10].C1CC[N-:21]C1.[OH3+] 10=20;20,21=21
3488

---

[H:24][C:8]1([C:9]([C:10]([C@:11]([C@:4]([C:7]1([H:22])[H:23])([H:6])[C:3]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O-:2])([H:28])[H:29])([H:26])[H:27])[H:25].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '13\tsigma\t30\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@]1(N2CCCC2)[O-:10]>>[H:20][O:10][C@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCCN1[C@@]2(CCCC[C@H]2C)[O-:10].[OH3+]>>[H-:21].C[C@@H]1CCCC[C@@]12N3CCC[CH:20]3[O:10]2.[OH3+] 10=20;20,21=21
3488

---

[H:24][C:8]1([C:9]([C:10]([C@:11]([C@:4]([C:7]1([H:22])[H:23])([H:6])[C:3]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O-:2])([H:28])[H:29])([H:26])[H:27])[H:25].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tsigma\t11\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@]1(N2CCCC2)[O-:10]>>[H:20][O:10][C@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[C@@H:10]1CCCC[C@:11]1(N2CCCC2)[O-]>>[H][C@:10]([H:20])(C)CCCC[C@+:11](N1CCCC1)[O-].[OH2:21] 10,11=10,20;20,21=21
3488

---

[H:24][C:8]1([C:9]([C:10]([C@:11]([C@:4]([C:7]1([H:22])[H:23])([H:6])[C:3]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O-:2])([H:28])[H:29])([H:26])[H:27])[H:25].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('13\tsigma\t14\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@]1(N2CCCC2)[O-:10]>>[H:20][O:10][C@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@]1(N2CC[CH2:11][CH2:10]2)[O-]>>[H:20][CH2:10]N(CC[CH2+:11])[C@@]1(CCCC[C@H]1C)[O-].[OH2:21] 10,11=10,20;20,21=21
3488

---

[H:24][C:8]1([C:9]([C:10]([C@:11]([C@:4]([C:7]1([H:22])[H:23])([H:6])[C:3]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O-:2])([H:28])[H:29])([H:26])[H:27])[H:25].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('19\tsigma\t3\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@]1(N2CCCC2)[O-:10]>>[H:20][O:10][C@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@@H]1CCCC[C@]1(N2CCCC2)[O-].[H:20][OH2+:21]>>[H:10][H:20].[CH2+:11][C@@H]1CCCC[C@]1(N2CCCC2)[O-].[OH2:21] 10,11=10,20;20,21=21
3488

---

[H:24][C:8]1([C:9]([C:10]([C@:11]([C@:2]([C:7]1([H:22])[H:23])([H:6])[C:1]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O:3][H:38])([H:28])[H:29])([H:26])[H:27])[H:25].[H:4][O+:5]([H:17])[H:18]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '22\tsigma\t7\t2; 2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@]1(N2CCCC2)[OH:10]>>[H:20][OH+:10][C@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@]([C@@H:22]1[CH3:23])(N2CCCC2)[OH:10].[OH3+]>>[H:20][OH+:10][C@]1(CCC[CH:21]=[C@@H:22]1)N2CCCC2.[CH3-:23].[OH3+] 10=20;20,21=21,22;22,23=23
3491

---

[H:24][C:8]1([C:9]([C:10]([C@:11]([C@:2]([C:7]1([H:22])[H:23])([H:6])[C:1]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O:3][H:38])([H:28])[H:29])([H:26])[H:27])[H:25].[H:4][O+:5]([H:17])[H:18]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '7\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@]1(N2CCCC2)[OH:10]>>[H:20][OH+:10][C@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCC[C@]([C@@H]1C)(N2CCCC2)[OH:10].[OH3+]>>[H-:21].C[C@@H]1[CH:20]2CCC[C@@]1([OH+:10]2)N3CCCC3.[OH3+] 10=20;20,21=21
3491

---

[H:24][C:8]1([C:9]([C:10]([C@:11]([C@:2]([C:7]1([H:22])[H:23])([H:6])[C:1]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O:3][H:38])([H:28])[H:29])([H:26])[H:27])[H:25].[H:4][O+:5]([H:17])[H:18]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsigma\t19\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@]1(N2CCCC2)[OH:10]>>[H:20][OH+:10][C@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH2:10][C@@H]1CCCC[C@]1(N2CCCC2)O.[H:20][OH2+:21]>>[H+:11].[H:20][CH2:10][C@@H]1CCCC[C@]1(N2CCCC2)O.[OH2:21] 10,11=10,20;20,21=21
3491

---

[H:24][C:8]1([C:9]([C:10]([C@:11]([C@:2]([C:7]1([H:22])[H:23])([H:6])[C:1]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O:3][H:38])([H:28])[H:29])([H:26])[H:27])[H:25].[H:4][O+:5]([H:17])[H:18]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('14\tsigma\t13\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@]1(N2CCCC2)[OH:10]>>[H:20][OH+:10][C@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@]1(N2CC[CH2:10][CH2:11]2)O>>[H:20][CH2:10]CCN([CH2+:11])[C@@]1(CCCC[C@H]1C)O.[OH2:21] 10,11=10,20;20,21=21
3491

---

[H:24][C:8]1([C:9]([C:10]([C@:11]([C@:2]([C:7]1([H:22])[H:23])([H:6])[C:1]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O:3][H:38])([H:28])[H:29])([H:26])[H:27])[H:25].[H:4][O+:5]([H:17])[H:18]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('30\tsigma\t13\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@]1(N2CCCC2)[OH:10]>>[H:20][OH+:10][C@]1(CCCC[C@H]1C)N2CCCC2.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CCCN1[C@@]2(CCCC[C@H]2C)O.[H:20][OH2+:21]>>[H:10][H:20].C[C@@H]1CCCC[C@]1(N2CCC[CH+:11]2)O.[OH2:21] 10,11=10,20;20,21=21
3491

---

[H:10024][C:10008]1([C:10009]([C:10010]([C@:10011]([C@:10002]([C:10007]1([H:10022])[H:10023])([H:10006])[C:10001]([H:10019])([H:10020])[H:10021])([N:10012]2[C:10016]([C:10015]([C:10014]([C:10013]2([H:10030])[H:10031])([H:10032])[H:10033])([H:10034])[H:10035])([H:10036])[H:10037])[O:10003][H:10038])([H:10028])[H:10029])([H:10026])[H:10027])[H:10025].[H:24][C:8]1([C:9]([C:10]([C@:11]([C@:2]([C:7]1([H:22])[H:23])([H:6])[C:1]([H:19])([H:20])[H:21])([N:12]2[C:16]([C:15]([C:14]([C:13]2([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[O:3][H:38])([H:28])[H:29])([H:26])[H:27])[H:25].[H:4][O+:5]([H:17])[H:18]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '10003\tsigma\t10038\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H]1CCCC[C@]1(N2CCCC2)O.C[C@@H]1CCCC[C@]1(N2CCCC2)[OH:10]>>[H:20][OH+:10][C@]1(CCCC[C@H]1C)N2CCCC2.C[C@@H]1CCCC[C@]1(N2CCCC2)O.[OH2:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20][C@]1(CCCC[C@H]1C)N2CCCC2.C[C@@H]1CCCC[C@]1(N2CCCC2)[OH:10].[OH3+]>>[H-:21].C[C@@H]1CCCC[C@]1(N2CCCC2)[OH+:10][O:20][C@]3(CCCC[C@H]3C)N4CCCC4.[OH3+] 10=20;20,21=21
3492

---

[H:20][C:8]1([C:9]([C:10]([C@:2]([C@:5]([C:7]1([H:18])[H:19])([H:6])[C:4]([H:15])([H:16])[H:17])([N:1]2[C:14]([C:13]([C:12]([C:11]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[O+:3]([H:34])[H:35])([H:24])[H:25])([H:22])[H:23])[H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-O C[C@@H]1CCCC[C@:20]1([N:10]2CCCC2)[OH2+:21]>>C[C@@H]1CCCC[C@@:20]1=[N+:10]2CCCC2.[OH2:21] 10=20;20,21=21
n_N > σ^*_C-C [CH3:20][C@@H:21]1CCCC[C@]1([N:10]2CCCC2)[OH2+]>>[CH3:20][N+:10]1(CCCC1)[C@@]2(CCCC[C@@H-:21]2)[OH2+] 10=20;20,21=21
3494

---

[H:20][C:8]1([C:9]([C:10]([C@:2]([C@:5]([C:7]1([H:18])[H:19])([H:6])[C:4]([H:15])([H:16])[H:17])([N:1]2[C:14]([C:13]([C:12]([C:11]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[O+:3]([H:34])[H:35])([H:24])[H:25])([H:22])[H:23])[H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_N > σ^*_C-O C[C@@H]1CCCC[C@:20]1([N:10]2CCCC2)[OH2+:21]>>C[C@@H]1CCCC[C@@:20]1=[N+:10]2CCCC2.[OH2:21] 10=20;20,21=21
n_N > σ^*_C-C [CH3:21][C@@H:20]1CCCC[C@]1([N:10]2CCCC2)[OH2+]>>[CH3-:21].C1CC[C@@]2([C@H:20](C1)[N+:10]23CCCC3)[OH2+] 10=20;20,21=21
3494

---

[H:20][C:8]1([C:9]([C:10]([C@:2]([C@:5]([C:7]1([H:18])[H:19])([H:6])[C:4]([H:15])([H:16])[H:17])([N:1]2[C:14]([C:13]([C:12]([C:11]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[O+:3]([H:34])[H:35])([H:24])[H:25])([H:22])[H:23])[H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '18\tsigma\t7\t2; 5\tsigma\t2\t2')
n_N > σ^*_C-O C[C@@H]1CCCC[C@:20]1([N:10]2CCCC2)[OH2+:21]>>C[C@@H]1CCCC[C@@:20]1=[N+:10]2CCCC2.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@:23]([C@@H:22]1C)([N:10]2CCCC2)[OH2+]>>[H:20][N+:10]1(CCCC1)[C@@-:23](CCC[CH:21]=[C@H:22]C)[OH2+] 10=20;20,21=21,22;22,23=23
3494

---

[H:20][C:8]1([C:9]([C:10]([C@:2]([C@:5]([C:7]1([H:18])[H:19])([H:6])[C:4]([H:15])([H:16])[H:17])([N:1]2[C:14]([C:13]([C:12]([C:11]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[O+:3]([H:34])[H:35])([H:24])[H:25])([H:22])[H:23])[H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '20\tsigma\t8\t2; 7\tsigma\t18\t2')
n_N > σ^*_C-O C[C@@H]1CCCC[C@:20]1([N:10]2CCCC2)[OH2+:21]>>C[C@@H]1CCCC[C@@:20]1=[N+:10]2CCCC2.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CC[C@]([C@@H]([CH:22]1[H:23])C)([N:10]2CCCC2)[OH2+]>>[H-:23].[H:20][N+:10]1(CCCC1)[C@@]2(CC[CH:21]=[CH:22][C@H]2C)[OH2+] 10=20;20,21=21,22;22,23=23
3494

---

[H:20][C:8]1([C:9]([C:10]([C@:2]([C@:5]([C:7]1([H:18])[H:19])([H:6])[C:4]([H:15])([H:16])[H:17])([N:1]2[C:14]([C:13]([C:12]([C:11]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[O+:3]([H:34])[H:35])([H:24])[H:25])([H:22])[H:23])[H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_N > σ^*_C-O C[C@@H]1CCCC[C@:20]1([N:10]2CCCC2)[OH2+:21]>>C[C@@H]1CCCC[C@@:20]1=[N+:10]2CCCC2.[OH2:21] 10=20;20,21=21
n_N > σ^*_C-C C[C@@H]1CC[CH2:21][CH2:20][C@]1([N:10]2CCCC2)[OH2+]>>C[C@H](CC[CH2-:21])[C@]1([CH2:20][N+:10]12CCCC2)[OH2+] 10=20;20,21=21
3494

---

[H:20][C:8]1([C:9]([C:10]([C@:2]([C@:5]([C:7]1([H:18])[H:19])([H:6])[C:4]([H:15])([H:16])[H:17])([N:1]2[C:14]([C:13]([C:12]([C:11]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[O+:3]([H:34])[H:35])([H:24])[H:25])([H:22])[H:23])[H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '34\tsigma\t3\t2')
n_N > σ^*_C-O C[C@@H]1CCCC[C@:20]1([N:10]2CCCC2)[OH2+:21]>>C[C@@H]1CCCC[C@@:20]1=[N+:10]2CCCC2.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-O [H:20][OH+:21][C@]1(CCCC[C@H]1C)[N:10]2CCCC2>>[H:20][N+:10]1(CCCC1)[C@@]2(CCCC[C@H]2C)[OH:21] 10=20;20,21=21
3494

---

[H:20][C:8]1([C:9]([C:10]([C@:2]([C@:5]([C:7]1([H:18])[H:19])([H:6])[C:4]([H:15])([H:16])[H:17])([N:1]2[C:14]([C:13]([C:12]([C:11]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[O+:3]([H:34])[H:35])([H:24])[H:25])([H:22])[H:23])[H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('12\tsigma\t13\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O C[C@@H]1CCCC[C@:20]1([N:10]2CCCC2)[OH2+:21]>>C[C@@H]1CCCC[C@@:20]1=[N+:10]2CCCC2.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[C@@H]1CCCC[C@:20]1(N2C[CH2:11][CH2:10]C2)[OH2+:21]>>C[C@@H]1CCCC[C@@:20]12[CH2:10]CN2C[CH2+:11].[OH2:21] 10,11=10,20;20,21=21
3494

---

[H:20][C:8]1([C:9]([C:10]([C@:2]([C@:5]([C:7]1([H:18])[H:19])([H:6])[C:4]([H:15])([H:16])[H:17])([N:1]2[C:14]([C:13]([C:12]([C:11]2([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[O+:3]([H:34])[H:35])([H:24])[H:25])([H:22])[H:23])[H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('15\tsigma\t4\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O C[C@@H]1CCCC[C@:20]1([N:10]2CCCC2)[OH2+:21]>>C[C@@H]1CCCC[C@@:20]1=[N+:10]2CCCC2.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@@H]1CCCC[C@:20]1(N2CCCC2)[OH2+:21]>>[H:10][C@@:20]1(CCCC[C@H]1[CH2+:11])N2CCCC2.[OH2:21] 10,11=10,20;20,21=21
3494

---

[H:7][C:2]([H:8])([H:9])[C:3]([H:10])([H:11])[O-:1].[H:12][C:4]([H:13])([H:14])[Br:5].[Na+:6]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '12\tsigma\t4\t2')
n_O > σ^*_C-Br CC[O-:10].[CH3:20][Br:21].[Na+]>>CC[O:10][CH3:20].[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]Br.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2-:21]Br.[Na+] 10=20;20,21=21
3497

---

[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[O-:1].[H:15][C:6]([H:16])([H:17])[C:7]([H:18])([C:8]([H:19])([H:20])[H:21])[C:4]([H:22])([H:23])[Br:5].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t22\t2')
n_O > σ^*_C-Br CC[O-:10].CC(C)[CH2:20][Br:21].[Na+]>>CC[O:10][CH2:20]C(C)C.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C(C)C)Br.CC[O-:10].[Na+]>>[H-:21].CC[O:10][CH:20](C(C)C)Br.[Na+] 10=20;20,21=21
3503

---

[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[O-:1].[H:10015][C:10006]([H:10016])([H:10017])[C:10007]([H:10018])([C:10008]([H:10019])([H:10020])[H:10021])[C:10004]([H:10022])([H:10023])[Br:10005].[H:15][C:6]([H:16])([H:17])[C:7]([H:18])([C:8]([H:19])([H:20])[H:21])[C:4]([H:22])([H:23])[Br:5].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[O-:10].CC(C)CBr.CC(C)[CH2:20][Br:21].[Na+]>>CC[O:10][CH2:20]C(C)C.CC(C)CBr.[Na+].[Br-:21] 10=20;20,21=21
n_Br > σ^*_C-Br CC[O-].CC(C)C[Br:10].CC(C)[CH2:20][Br:21].[Na+]>>CC[O-].CC(C)C[Br+:10][CH2:20]C(C)C.[Na+].[Br-:21] 10=20;20,21=21
3505

---

[H:19][C:8]([H:20])([H:21])[C:9]([H:22])([H:23])[O-:1].[H:11][C:6]([H:12])([H:13])[C:3]([H:2])([C:7]([H:14])([H:15])[H:16])[C:4]([H:17])([H:18])[Br:5].[Na+:10]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[CH2:22][Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:21](=[CH2:22])C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C:21](C)(C)CBr.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C-:21](C)CBr.[Na+] 10=20;20,21=21
3506

---

[H:19][C:8]([H:20])([H:21])[C:9]([H:22])([H:23])[O-:1].[H:11][C:6]([H:12])([H:13])[C:3]([H:2])([C:7]([H:14])([H:15])[H:16])[C:4]([H:17])([H:18])[Br:5].[Na+:10]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('8\tsigma\t9\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[CH2:22][Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:21](=[CH2:22])C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[CH2:22][Br:23].[CH3:10][CH2:11][O-].[Na+]>>[H:20][CH3:10].C[C:21](=[CH2:22])C.[CH2+:11][O-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3506

---

[H:19][C:8]([H:20])([H:21])[C:9]([H:22])([H:23])[O-:1].[H:10011][C:10006]([H:10012])([H:10013])[C:10003]([H:10002])([C:10007]([H:10014])([H:10015])[H:10016])[C:10004]([H:10017])([H:10018])[Br:10005].[H:11][C:6]([H:12])([H:13])[C:3]([H:2])([C:7]([H:14])([H:15])[H:16])[C:4]([H:17])([H:18])[Br:5].[Na+:10]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10002\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[CH2:22][Br:23].CC[O-:10].CC(C)CBr.[Na+]>>[H:20][O:10]CC.CC(C)CBr.C[C:21](=[CH2:22])C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > σ^*_C-Br [H:11][C:10](C)(C)CBr.[H:20][C:21](C)(C)[CH2:22][Br:23].CC[O-].[Na+]>>[H+:11].[H:20][C:10](C)(C)CBr.CC[O-].C[C:21](=[CH2:22])C.[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3508

---

[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[Br:5].[H:17][C:6]([H:18])([H:19])[C:7]([H:20])([C:8]([H:21])([H:22])[H:23])[O-:1].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t15\t2')
n_O > σ^*_C-Br CC[CH2:20][Br:21].CC(C)[O-:10].[Na+]>>CC[CH2:20][O:10]C(C)C.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CC)Br.CC(C)[O-:10].[Na+]>>[H-:21].CC[CH:20]([O:10]C(C)C)Br.[Na+] 10=20;20,21=21
3509

---

[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[Br:5].[H:17][C:6]([H:18])([H:19])[C:7]([H:20])([C:8]([H:21])([H:22])[H:23])[O-:1].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tsigma\t3\t2')
n_O > σ^*_C-Br CC[CH2:20][Br:21].CC(C)[O-:10].[Na+]>>CC[CH2:20][O:10]C(C)C.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)CBr.CC(C)[O-:10].[Na+]>>[H:20][O:10]C(C)C.C[CH-:21]CBr.[Na+] 10=20;20,21=21
3509

---

[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[Br:5].[H:17][C:6]([H:18])([H:19])[C:7]([H:20])([C:8]([H:21])([H:22])[H:23])[O-:1].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t13\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[CH2:20][Br:21].CC(C)[O-:10].[Na+]>>CC[CH2:20][O:10]C(C)C.[Na+].[Br-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Br [H:11][CH:10](C)[CH2:20][Br:21].CC(C)[O-].[Na+]>>[H+:11].C[CH:10]=[CH2:20].CC(C)[O-].[Na+].[Br-:21] 10,11=10,20;20,21=21
3509

---

[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[Br:5].[H:17][C:6]([H:18])([H:19])[C:7]([H:20])([C:8]([H:21])([H:22])[H:23])[O-:1].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t1\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[CH2:20][Br:21].CC(C)[O-:10].[Na+]>>CC[CH2:20][O:10]C(C)C.[Na+].[Br-:21] 10=20;20,21=21
σ_C-O > σ^*_C-Br CC[CH2:20][Br:21].C[CH:10](C)[O-:11].[Na+]>>CC[CH2:20][CH:10](C)C.[O:11].[Na+].[Br-:21] 10,11=10,20;20,21=21
3509

---

[H:12][C:6]([H:13])([H:14])[C:3]([H:2])([H:11])[C:4]([H:15])([H:16])[Br:5].[H:17][C:7]([H:18])([H:19])[C:8]([H:20])([C:9]([H:21])([H:22])[H:23])[O-:1].[Na+:10]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '15\tsigma\t4\t2; 3\tsigma\t2\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[CH2:22][Br:23].CC(C)[O-:10].[Na+]>>[H:20][O:10]C(C)C.C[CH:21]=[CH2:22].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22](C)[CH:21]([H:20])Br.CC(C)[O-:10].[Na+]>>[H-:23].[H:20][O:10]C(C)C.C[CH:22]=[CH:21]Br.[Na+] 10=20;20,21=21,22;22,23=23
3512

---

[H:12][C:6]([H:13])([H:14])[C:3]([H:2])([H:11])[C:4]([H:15])([H:16])[Br:5].[H:17][C:7]([H:18])([H:19])[C:8]([H:20])([C:9]([H:21])([H:22])[H:23])[O-:1].[Na+:10]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('8\tsigma\t7\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[CH2:22][Br:23].CC(C)[O-:10].[Na+]>>[H:20][O:10]C(C)C.C[CH:21]=[CH2:22].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[CH2:22][Br:23].[CH3:11][CH:10](C)[O-].[Na+]>>[H:20][CH:10](C)[O-].[CH3+:11].C[CH:21]=[CH2:22].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3512

---

[H:12][C:6]([H:13])([H:14])[C:3]([H:2])([H:11])[C:4]([H:15])([H:16])[Br:5].[H:17][C:7]([H:18])([H:19])[C:8]([H:20])([C:9]([H:21])([H:22])[H:23])[O-:1].[Na+:10]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('8\tsigma\t1\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[CH2:22][Br:23].CC(C)[O-:10].[Na+]>>[H:20][O:10]C(C)C.C[CH:21]=[CH2:22].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[CH2:22][Br:23].C[CH:10](C)[O-:11].[Na+]>>[H:20][CH:10](C)C.C[CH:21]=[CH2:22].[O:11].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3512

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21])[Br:5].[H:22][C:8]([H:23])([H:24])[C:9]([H:25])([H:26])[O-:1].[Na+:10]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t16\t2')
n_O > σ^*_C-Br CC[CH:20](CC)[Br:21].CC[O-:10].[Na+]>>CC[CH:20](CC)[O:10]CC.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](CC)(CC)Br.CC[O-:10].[Na+]>>[H-:21].CC[C:20](CC)([O:10]CC)Br.[Na+] 10=20;20,21=21
3518

---

[H:13][C:6]([H:14])([H:15])[C:3]([H:2])([H:12])[C:4]([H:16])([C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[H:21])[Br:5].[H:22][C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[O-:1].[Na+:11]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '25\tsigma\t10\t2; 9\tsigma\t22\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[CH:22](CC)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC[CH:22]=[CH:21]C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].CCC(CC)Br.[Na+]>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].CCC(CC)Br.[Na+] 10=20;20,21=21,22;22,23=23
3521

---

[H:13][C:6]([H:14])([H:15])[C:3]([H:2])([H:12])[C:4]([H:16])([C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[H:21])[Br:5].[H:22][C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[O-:1].[Na+:11]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[CH:22](CC)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC[CH:22]=[CH:21]C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CCC(CC)Br.[CH3:21][CH2:20][O-:10].[Na+]>>[CH3-:21].CCC(CC)Br.[CH2:20]=[O:10].[Na+] 10=20;20,21=21
3521

---

[H:10013][C:10006]([H:10014])([H:10015])[C:10003]([H:10002])([H:10012])[C:10004]([H:10016])([C:10007]([H:10017])([H:10018])[C:10008]([H:10019])([H:10020])[H:10021])[Br:10005].[H:13][C:6]([H:14])([H:15])[C:3]([H:2])([H:12])[C:4]([H:16])([C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[H:21])[Br:5].[H:22][C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[O-:1].[Na+:11]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10006\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[CH:22](CC)[Br:23].CCC(CC)Br.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC[CH:22]=[CH:21]C.CCC(CC)Br.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[CH:22](CC)[Br:23].[CH3:11][CH2:10]C(CC)Br.CC[O-].[Na+]>>[H:20][CH2:10]C(CC)Br.[CH3+:11].CC[CH:22]=[CH:21]C.CC[O-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3523

---

[H:10009][C:10002]([H:10010])([H:10011])[C:10003]([H:10012])([H:10013])[O-:10001].[H:9][C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[O-:1].[H:14][C:6]([H:15])([H:16])[C:4]([H:17])([C:7]([H:18])([H:19])[H:20])[Cl:5].[Na+:8]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10001\tsigma\t10003\t2')
n_O > σ^*_C-Cl CC[O-].CC[O-:10].C[CH:20](C)[Cl:21].[Na+]>>CC[O-].CC[O:10][CH:20](C)C.[Na+].[Cl-:21] 10=20;20,21=21
n_O > σ^*_O-C C[CH2:21][O-:20].CC[O-:10].CC(C)Cl.[Na+]>>C[CH2-:21].CC[O:10][O-:20].CC(C)Cl.[Na+] 10=20;20,21=21
3525

---

[H:16][C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[O-:1].[H:2][C:3]([H:10])([H:11])[C:4]([H:12])([C:6]([H:13])([H:14])[H:15])[Cl:5].[Na+:9]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '19\tsigma\t8\t2')
n_O > σ^*_H-C > σ^*_C-Cl [H:20][CH2:21][CH:22](C)[Cl:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:22]=[CH2:21].[Na+].[Cl-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](C)[O-:10].CC(C)Cl.[Na+]>>[H:20][O:10][CH-:21]C.CC(C)Cl.[Na+] 10=20;20,21=21
3527

---

[H:16][C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[O-:1].[H:2][C:3]([H:10])([H:11])[C:4]([H:12])([C:6]([H:13])([H:14])[H:15])[Cl:5].[Na+:9]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('7\tsigma\t8\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Cl [H:20][CH2:21][CH:22](C)[Cl:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:22]=[CH2:21].[Na+].[Cl-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Cl [H:20][CH2:21][CH:22](C)[Cl:23].[CH3:10][CH2:11][O-].[Na+]>>[H:20][CH3:10].C[CH:22]=[CH2:21].[CH2+:11][O-].[Na+].[Cl-:23] 10,11=10,20;20,21=21,22;22,23=23
3527

---

[H:16][C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[O-:1].[H:10002][C:10003]([H:10010])([H:10011])[C:10004]([H:10012])([C:10006]([H:10013])([H:10014])[H:10015])[Cl:10005].[H:2][C:3]([H:10])([H:11])[C:4]([H:12])([C:6]([H:13])([H:14])[H:15])[Cl:5].[Na+:9]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10004\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Cl [H:20][CH2:21][CH:22](C)[Cl:23].CC[O-:10].CC(C)Cl.[Na+]>>[H:20][O:10]CC.C[CH:22]=[CH2:21].CC(C)Cl.[Na+].[Cl-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Cl [H:20][CH2:21][CH:22](C)[Cl:23].CC[O-].[CH3:10][CH:11](C)Cl.[Na+]>>[H:20][CH3:10].CC[O-].C[CH:22]=[CH2:21].C[CH+:11]Cl.[Na+].[Cl-:23] 10,11=10,20;20,21=21,22;22,23=23
3529

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[Br:5].[H:19][C:8]([H:20])([H:21])[C:9]([H:22])([H:23])[O-:1].[Na+:10]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-Br CC[C@H:20](C)[Br:21].CC[O-:10].[Na+]>>CC[C@@H:20](C)[O:10]CC.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:20][C@H:21](C)Br.CC[O-:10].[Na+]>>C[CH2:20][O:10]CC.C[C@@H-:21]Br.[Na+] 10=20;20,21=21
3530

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[Br:5].[H:19][C:8]([H:20])([H:21])[C:9]([H:22])([H:23])[O-:1].[Na+:10]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t7\t2')
n_O > σ^*_C-Br CC[C@H:20](C)[Br:21].CC[O-:10].[Na+]>>CC[C@@H:20](C)[O:10]CC.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@H:20]([CH3:21])Br.CC[O-:10].[Na+]>>[CH3-:21].CC[C@@H:20]([O:10]CC)Br.[Na+] 10=20;20,21=21
3530

---

[H:13][C:6]([H:14])([H:15])[C:3]([H:2])([H:12])[C@:4]([H:7])([C:8]([H:16])([H:17])[H:18])[Br:5].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:1].[Na+:11]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:21]=[C@@H:22]C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[CH2:20][C@H:21](C)Br.CC[O-:10].[Na+]>>C[CH2:20][O:10]CC.C[C@@H-:21]Br.[Na+] 10=20;20,21=21
3533

---

[H:13][C:6]([H:14])([H:15])[C:3]([H:2])([H:12])[C@:4]([H:7])([C:8]([H:16])([H:17])[H:18])[Br:5].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:1].[Na+:11]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t13\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:21]=[C@@H:22]C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C[C@H](C)Br.CC[O-:10].[Na+]>>[H-:21].CC[O:10][CH2:20]C[C@H](C)Br.[Na+] 10=20;20,21=21
3533

---

[H:13][C:6]([H:14])([H:15])[C:3]([H:2])([H:12])[C@:4]([H:7])([C:8]([H:16])([H:17])[H:18])[Br:5].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:1].[Na+:11]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t8\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:21]=[C@@H:22]C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](C)[C@H:22]([CH3:23])Br.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH3-:23].C[CH:21]=[C@@H:22]Br.[Na+] 10=20;20,21=21,22;22,23=23
3533

---

[H:13][C:6]([H:14])([H:15])[C:3]([H:2])([H:12])[C@:4]([H:7])([C:8]([H:16])([H:17])[H:18])[Br:5].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:1].[Na+:11]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:21]=[C@@H:22]C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_Br-C CC[C@H:21](C)[Br:20].CC[O-:10].[Na+]>>CC[C@@H-:21]C.CC[O:10][Br:20].[Na+] 10=20;20,21=21
3533

---

[H:13][C:6]([H:14])([H:15])[C:3]([H:2])([H:12])[C@:4]([H:7])([C:8]([H:16])([H:17])[H:18])[Br:5].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:1].[Na+:11]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\ts\tNone\t0')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:21]=[C@@H:22]C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > p_Na CC[C@H](C)Br.CC[O-:10].[Na+:20]>>CC[C@H](C)Br.CC[O:10][Na:20] 10=20
3533

---

[H:13][C:6]([H:14])([H:15])[C:3]([H:2])([H:12])[C@:4]([H:7])([C:8]([H:16])([H:17])[H:18])[Br:5].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:1].[Na+:11]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tsigma\t6\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:21]=[C@@H:22]C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C[C@H](C)Br.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@H](C[CH2-:21])Br.[Na+] 10=20;20,21=21
3533

---

[H:10013][C:10006]([H:10014])([H:10015])[C:10003]([H:10002])([H:10012])[C@:10004]([H:10007])([C:10008]([H:10016])([H:10017])[H:10018])[Br:10005].[H:13][C:6]([H:14])([H:15])[C:3]([H:2])([H:12])[C@:4]([H:7])([C:8]([H:16])([H:17])[H:18])[Br:5].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:1].[Na+:11]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10006\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C@H:22](C)[Br:23].CC[C@H](C)Br.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC[C@H](C)Br.C[CH:21]=[C@@H:22]C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C@H:22](C)[Br:23].[CH3:11][CH2:10][C@H](C)Br.CC[O-].[Na+]>>[H:20][CH2:10][C@H](C)Br.[CH3+:11].CC[O-].C[CH:21]=[C@@H:22]C.[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3535

---

[H:25][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:24])[H:23])[C@@:4]([H:7])([C:6]([H:20])([H:21])[H:22])[Br:5])[H:27])[H:26].[H:15][C:2]([H:16])([H:17])[C:3]([H:18])([H:19])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t6\t2')
n_O > σ^*_C-Br CC[O-:10].C[C@H:20](c1ccccc1)[Br:21].[Na+]>>CC[O:10][C@@H:20](C)c1ccccc1.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].[CH3:21][C@H:20](c1ccccc1)Br.[Na+]>>[CH3-:21].CC[O:10][C@@H:20](c1ccccc1)Br.[Na+] 10=20;20,21=21
3536

---

[H:25][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:24])[H:23])[C@@:4]([H:7])([C:6]([H:20])([H:21])[H:22])[Br:5])[H:27])[H:26].[H:15][C:2]([H:16])([H:17])[C:3]([H:18])([H:19])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tpi\t8\t2; 4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[O-:10].C[C@H:20](c1ccccc1)[Br:21].[Na+]>>CC[O:10][C@@H:20](C)c1ccccc1.[Na+].[Br-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-Br CC[O-:10].C[C@H:22]([c:21]1[cH:20]cccc1)[Br:23].[Na+]>>CC[O:10][cH:20]=cc=cc=[c:21]=[C@H:22]C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
3536

---

[H:25][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:24])[H:23])[C@@:4]([H:7])([C:6]([H:20])([H:21])[H:22])[Br:5])[H:27])[H:26].[H:15][C:2]([H:16])([H:17])[C:3]([H:18])([H:19])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '24\tsigma\t10\t2; 9\tsigma\t23\t2')
n_O > σ^*_C-Br CC[O-:10].C[C@H:20](c1ccccc1)[Br:21].[Na+]>>CC[O:10][C@@H:20](C)c1ccccc1.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][c:21]1cccc([c:22]1[H:23])[C@@H](C)Br.CC[O-:10].[Na+]>>[H-:23].[H:20][O:10]CC.C[C@H](c1ccc[c:21][c:22]1)Br.[Na+] 10=20;20,21=21,22;22,23=23
3536

---

[H:25][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:24])[H:23])[C@@:4]([H:7])([C:6]([H:20])([H:21])[H:22])[Br:5])[H:27])[H:26].[H:15][C:2]([H:16])([H:17])[C:3]([H:18])([H:19])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t25\t2')
n_O > σ^*_C-Br CC[O-:10].C[C@H:20](c1ccccc1)[Br:21].[Na+]>>CC[O:10][C@@H:20](C)c1ccccc1.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1)[C@@H](C)Br.CC[O-:10].[Na+]>>[H-:21].CC[O:10][c:20]1ccc(cc1)[C@@H](C)Br.[Na+] 10=20;20,21=21
3536

---

[H:25][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:24])[H:23])[C@@:4]([H:7])([C:6]([H:20])([H:21])[H:22])[Br:5])[H:27])[H:26].[H:15][C:2]([H:16])([H:17])[C:3]([H:18])([H:19])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tpi\t12\t2; 13\tpi\t8\t2')
n_O > σ^*_C-Br CC[O-:10].C[C@H:20](c1ccccc1)[Br:21].[Na+]>>CC[O:10][C@@H:20](C)c1ccccc1.[Na+].[Br-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC[O-:10].C[C@H]([c:23]1[cH:22][cH:21][cH:20]cc1)Br.[Na+]>>[cH:21]=[cH:22].CC[O:10][cH:20]=cc=[c-:23][C@@H](C)Br.[Na+] 10=20;20,21=21,22;22,23=23
3536

---

[H:25][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:24])[H:23])[C@@:4]([H:7])([C:6]([H:20])([H:21])[H:22])[Br:5])[H:27])[H:26].[H:15][C:2]([H:16])([H:17])[C:3]([H:18])([H:19])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsigma\t11\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[O-:10].C[C@H:20](c1ccccc1)[Br:21].[Na+]>>CC[O:10][C@@H:20](C)c1ccccc1.[Na+].[Br-:21] 10=20;20,21=21
σ_C:C > σ^*_C-Br CC[O-].C[C@H:20](c1cc[cH:11][cH:10]c1)[Br:21].[Na+]>>CC[O-].C[C@@H:20]1[cH:10]2cc1cc[cH+:11]2.[Na+].[Br-:21] 10,11=10,20;20,21=21
3536

---

[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C@@:4]([H:8])([C@:3]([H:6])([H:7])[H:2])[Br:5])[H:22])[H:21].[H:23][C:15]([H:24])([H:25])[C:16]([H:26])([H:27])[O-:1].[Na+:17]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t8\t2')
n_O > σ^*_H-C > σ^*_C-Br [H][C@@:21]([H])([H:20])[C@H:22](c1ccccc1)[Br:23].CC[O-:10].[Na+]>>[H][C@@:21](=[C@@H:22]c1ccccc1)[H].[H:20][O:10]CC.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H][C@@]([H])([H])[C@:20]([H:21])(c1ccccc1)Br.CC[O-:10].[Na+]>>[H-:21].[H][C@@]([H])([H])[C@:20](c1ccccc1)([O:10]CC)Br.[Na+] 10=20;20,21=21
3539

---

[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C@@:4]([H:8])([C@:3]([H:6])([H:7])[H:2])[Br:5])[H:22])[H:21].[H:23][C:15]([H:24])([H:25])[C:16]([H:26])([H:27])[O-:1].[Na+:17]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-C > σ^*_C-Br [H][C@@:21]([H])([H:20])[C@H:22](c1ccccc1)[Br:23].CC[O-:10].[Na+]>>[H][C@@:21](=[C@@H:22]c1ccccc1)[H].[H:20][O:10]CC.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C [H][C@@]([H])([H])[C@H]([c:21]1cccc[cH:20]1)Br.CC[O-:10].[Na+]>>[H][C@@]([H])([H])[C@H]([c-:21]1cccc[cH:20]1[O:10]CC)Br.[Na+] 10=20;20,21=21
3539

---

[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C@@:4]([H:8])([C@:3]([H:6])([H:7])[H:2])[Br:5])[H:22])[H:21].[H:23][C:15]([H:24])([H:25])[C:16]([H:26])([H:27])[O-:1].[Na+:17]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '18\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > σ^*_H-C > σ^*_C-Br [H][C@@:21]([H])([H:20])[C@H:22](c1ccccc1)[Br:23].CC[O-:10].[Na+]>>[H][C@@:21](=[C@@H:22]c1ccccc1)[H].[H:20][O:10]CC.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H][C@@]([H])([H])[C@H](c1cc[cH:23][cH:22][c:21]1[H:20])Br.CC[O-:10].[Na+]>>[H][C@@]([H])([H])[C@H](c1c[cH][cH-:23][cH:22][c:21]1)Br.[H:20][O:10]CC.[Na+] 10=20;20,21=21,22;22,23=23
3539

---

[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C@@:4]([H:8])([C@:3]([H:6])([H:7])[H:2])[Br:5])[H:22])[H:21].[H:23][C:15]([H:24])([H:25])[C:16]([H:26])([H:27])[O-:1].[Na+:17]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '20\tsigma\t12\t2; 13\tsigma\t14\t2')
n_O > σ^*_H-C > σ^*_C-Br [H][C@@:21]([H])([H:20])[C@H:22](c1ccccc1)[Br:23].CC[O-:10].[Na+]>>[H][C@@:21](=[C@@H:22]c1ccccc1)[H].[H:20][O:10]CC.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H][C@@]([H])([H])[C@H](c1[cH:23][cH:22][c:21](cc1)[H:20])Br.CC[O-:10].[Na+]>>[H][C@@]([H])([H])[C@H]([c]1[cH-:23][cH:22][c:21]cc1)Br.[H:20][O:10]CC.[Na+] 10=20;20,21=21,22;22,23=23
3539

---

[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C@@:4]([H:8])([C@:3]([H:6])([H:7])[H:2])[Br:5])[H:22])[H:21].[H:23][C:15]([H:24])([H:25])[C:16]([H:26])([H:27])[O-:1].[Na+:17]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('26\tsigma\t16\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H][C@@:21]([H])([H:20])[C@H:22](c1ccccc1)[Br:23].CC[O-:10].[Na+]>>[H][C@@:21](=[C@@H:22]c1ccccc1)[H].[H:20][O:10]CC.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Br [H][C@@:21]([H])([H:20])[C@H:22](c1ccccc1)[Br:23].[H:10][CH:11](C)[O-].[Na+]>>[H][C@@:21](=[C@@H:22]c1ccccc1)[H].[H:20][H:10].C[CH+:11][O-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3539

---

[H:17][C:8]1([C:9]([C:6]([C@@:4]([C@:3]([C:7]1([H:15])[H:16])([H:2])[C:12]([H:22])([H:23])[H:24])([H:11])[Br:5])([H:10])[H:21])([H:19])[H:20])[H:18].[H:25][C:13]([H:26])([H:27])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '7\tsigma\t15\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])C.C[O-:10].[Na+]>>[H:20][O:10]C.C[C@@H]1CCC[CH:21]=[C@@H:22]1.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1CCC[C@H]([C@@H]1C)Br.C[O-:10].[Na+]>>[H-:21].C[C@@H]1[CH:20](CCC[C@H]1Br)[O:10]C.[Na+] 10=20;20,21=21
3543

---

[H:17][C:8]1([C:9]([C:6]([C@@:4]([C@:3]([C:7]1([H:15])[H:16])([H:2])[C:12]([H:22])([H:23])[H:24])([H:11])[Br:5])([H:10])[H:21])([H:19])[H:20])[H:18].[H:25][C:13]([H:26])([H:27])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tsigma\t19\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])C.C[O-:10].[Na+]>>[H:20][O:10]C.C[C@@H]1CCC[CH:21]=[C@@H:22]1.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1CC[C@H]([C@@H](C1)Br)C.C[O-:10].[Na+]>>[H-:21].C[C@@H]1CC[CH:20](C[C@H]1Br)[O:10]C.[Na+] 10=20;20,21=21
3543

---

[H:17][C:8]1([C:9]([C:6]([C@@:4]([C@:3]([C:7]1([H:15])[H:16])([H:2])[C:12]([H:22])([H:23])[H:24])([H:11])[Br:5])([H:10])[H:21])([H:19])[H:20])[H:18].[H:25][C:13]([H:26])([H:27])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('3\tsigma\t2\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])C.C[O-:10].[Na+]>>[H:20][O:10]C.C[C@@H]1CCC[CH:21]=[C@@H:22]1.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@@:10]([C@@H:22]1[Br:23])([H:11])C.C[O-].[Na+]>>[H+:11].[H:20][C@:10]1(CCC[CH:21]=[C@@H:22]1)C.C[O-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3543

---

[H:17][C:8]1([C:9]([C:6]([C@@:4]([C@:3]([C:7]1([H:15])[H:16])([H:2])[C:12]([H:22])([H:23])[H:24])([H:11])[Br:5])([H:10])[H:21])([H:19])[H:20])[H:18].[H:25][C:13]([H:26])([H:27])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('8\tsigma\t7\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])C.C[O-:10].[Na+]>>[H:20][O:10]C.C[C@@H]1CCC[CH:21]=[C@@H:22]1.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1C[CH2:10][CH2:11][C@H]([C@@H:22]1[Br:23])C.C[O-].[Na+]>>[H:20][CH2:10]C[CH:21]=[C@@H:22][C@H](C)[CH2+:11].C[O-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3543

---

[H:17][C:8]1([C:9]([C:6]([C@@:4]([C@:3]([C:7]1([H:15])[H:16])([H:2])[C:12]([H:22])([H:23])[H:24])([H:11])[Br:5])([H:10])[H:21])([H:19])[H:20])[H:18].[H:25][C:13]([H:26])([H:27])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('17\tsigma\t8\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])C.C[O-:10].[Na+]>>[H:20][O:10]C.C[C@@H]1CCC[CH:21]=[C@@H:22]1.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Br [H:10][CH:11]1C[CH:21]([C@H:22]([C@@H](C1)C)[Br:23])[H:20].C[O-].[Na+]>>[H:10][H:20].C[C@@H]1C[CH+:11]C[CH:21]=[C@@H:22]1.C[O-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3543

---

[H:17][C:8]1([C:9]([C:6]([C@:4]([C@@:3]([C:7]1([H:15])[H:16])([H:2])[C:12]([H:22])([H:23])[H:24])([H:11])[Br:5])([H:10])[H:21])([H:19])[H:20])[H:18].[H:25][C:13]([H:26])([H:27])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '14\ts\tNone\t0')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@@H]([C@H:22]1[Br:23])C.C[O-:10].[Na+]>>[H:20][O:10]C.C[C@H]1CCC[CH:21]=[C@H:22]1.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > p_Na C[C@H]1CCCC[C@@H]1Br.C[O-:10].[Na+:20]>>C[C@H]1CCCC[C@@H]1Br.C[O:10][Na:20] 10=20
3546

---

[H:22][C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[O-:1].[H:13][C:6]([H:14])([H:15])[C:3]([H:2])([C:7]([H:16])([H:17])[H:18])[C@:4]([H:8])([C:9]([H:19])([H:20])[H:21])[Br:5].[Na+:12]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@H:22]=[C:21](C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C:21](C)(C)[C@H](C)Br.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@H]([C-:21](C)C)Br.[Na+] 10=20;20,21=21
3552

---

[H:22][C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[O-:1].[H:13][C:6]([H:14])([H:15])[C:3]([H:2])([C:7]([H:16])([H:17])[H:18])[C@:4]([H:8])([C:9]([H:19])([H:20])[H:21])[Br:5].[Na+:12]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '19\tsigma\t9\t2; 4\tsigma\t8\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@H:22]=[C:21](C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@@:22]([H:23])(C(C)C)Br.CC[O-:10].[Na+]>>[H-:23].[H:20][O:10]CC.CC(C)[C@:22](=[CH2:21])Br.[Na+] 10=20;20,21=21,22;22,23=23
3552

---

[H:22][C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[O-:1].[H:13][C:6]([H:14])([H:15])[C:3]([H:2])([C:7]([H:16])([H:17])[H:18])[C@:4]([H:8])([C:9]([H:19])([H:20])[H:21])[Br:5].[Na+:12]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@H:22]=[C:21](C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][CH2:20][O-:10].CC(C)[C@H](C)Br.[Na+]>>[CH3-:21].CC(C)[C@H](C)Br.[CH2:20]=[O:10].[Na+] 10=20;20,21=21
3552

---

[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:1].[H:6][C@@:3]([H:7])([H:2])[C@:4]([H:8])([C:9]([C:10]([H:16])([H:17])[H:18])([C:11]([H:19])([H:20])[H:21])[C:12]([H:22])([H:23])[H:24])[Br:5].[Na+:15]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t4\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > σ^*_C-Br [H][C@@:21]([H])([H:20])[C@H:22](C(C)(C)C)[Br:23].CC[O-:10].[Na+]>>[H][C@@:21](=[C@@H:22]C(C)(C)C)[H].[H:20][O:10]CC.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H][C@@:22]([H])([H:23])[C@:21]([H:20])(C(C)(C)C)Br.CC[O-:10].[Na+]>>[H-:23].[H][C@@:22](=[C@:21](C(C)(C)C)Br)[H].[H:20][O:10]CC.[Na+] 10=20;20,21=21,22;22,23=23
3555

---

[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:1].[H:6][C@@:3]([H:7])([H:2])[C@:4]([H:8])([C:9]([C:10]([H:16])([H:17])[H:18])([C:11]([H:19])([H:20])[H:21])[C:12]([H:22])([H:23])[H:24])[Br:5].[Na+:15]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > σ^*_C-Br [H][C@@:21]([H])([H:20])[C@H:22](C(C)(C)C)[Br:23].CC[O-:10].[Na+]>>[H][C@@:21](=[C@@H:22]C(C)(C)C)[H].[H:20][O:10]CC.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [H][C@@:21]([H])([H])[C@H:20](C(C)(C)C)Br.CC[O-:10].[Na+]>>[H][C@-:21]([H])[H].CC[O:10][C@@H:20](C(C)(C)C)Br.[Na+] 10=20;20,21=21
3555

---

[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:1].[H:10006][C@@:10003]([H:10007])([H:10002])[C@:10004]([H:10008])([C:10009]([C:10010]([H:10016])([H:10017])[H:10018])([C:10011]([H:10019])([H:10020])[H:10021])[C:10012]([H:10022])([H:10023])[H:10024])[Br:10005].[H:6][C@@:3]([H:7])([H:2])[C@:4]([H:8])([C:9]([C:10]([H:16])([H:17])[H:18])([C:11]([H:19])([H:20])[H:21])[C:12]([H:22])([H:23])[H:24])[Br:5].[Na+:15]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10002\tsigma\t10003\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H][C@@]([H])([H])[C@H](C(C)(C)C)Br.[H][C@@:21]([H])([H:20])[C@H:22](C(C)(C)C)[Br:23].CC[O-:10].[Na+]>>[H][C@@:21](=[C@@H:22]C(C)(C)C)[H].[H][C@@]([H])([H])[C@H](C(C)(C)C)Br.[H:20][O:10]CC.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Br [H][C@@:11]([H])([H:10])[C@H](C(C)(C)C)Br.[H][C@@:21]([H])([H:20])[C@H:22](C(C)(C)C)[Br:23].CC[O-].[Na+]>>[H][C@@:21](=[C@@H:22]C(C)(C)C)[H].[H][C@+:11]([H])[C@H](C(C)(C)C)Br.[H:10][H:20].CC[O-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3557

---

[H:18]/[C:7](=[C:8](\[H:19])/[C:4]([H:20])([H:21])[Br:5])/[C:6]([H:15])([H:16])[H:17].[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[O-:1].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tsigma\t3\t2; 2\tsigma\t10\t2')
n_O > σ^*_C-Br CC[O-:10].C/C=C\[CH2:20][Br:21].[Na+]>>CC[O:10][CH2:20]/C=C\C.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].C/C=C\CBr.[Na+]>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].C/C=C\CBr.[Na+] 10=20;20,21=21,22;22,23=23
3562

---

[H:18]/[C:7](=[C:8](\[H:19])/[C:4]([H:20])([H:21])[Br:5])/[C:6]([H:15])([H:16])[H:17].[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[O-:1].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tpi\t7\t2; 6\tsigma\t15\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[O-:10].C/C=C\[CH2:20][Br:21].[Na+]>>CC[O:10][CH2:20]/C=C\C.[Na+].[Br-:21] 10=20;20,21=21
σ_C-H > π_C=C > σ^*_C-Br [H:13][CH2:12]/[CH:11]=[CH:10]\[CH2:20][Br:21].CC[O-].[Na+]>>[H+:13].CC[O-].[CH2:20]=[CH:10][CH:11]=[CH2:12].[Na+].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
3562

---

[H:18]/[C:7](=[C:8](\[H:19])/[C:4]([H:20])([H:21])[Br:5])/[C:6]([H:15])([H:16])[H:17].[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[O-:1].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tpi\t8\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[O-:10].C/C=C\[CH2:20][Br:21].[Na+]>>CC[O:10][CH2:20]/C=C\C.[Na+].[Br-:21] 10=20;20,21=21
π_C=C > σ^*_C-Br CC[O-].C/[CH:10]=[CH:11]\[CH2:20][Br:21].[Na+]>>CC[O-].C[CH:10]1[CH2:20][CH+:11]1.[Na+].[Br-:21] 10,11=10,20;20,21=21
3562

---

[H:18]/[C:7](=[C:8](\[H:19])/[C:4]([H:20])([H:21])[I:5])/[C:6]([H:15])([H:16])[H:17].[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[O-:1].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '15\tsigma\t6\t2; 7\tpi\t8\t2')
n_O > σ^*_C-I CC[O-:10].C/C=C\[CH2:20][I:21].[Na+]>>CC[O:10][CH2:20]/C=C\C.[Na+].[I-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=C [H:20][CH2:21]/[CH:22]=[CH:23]\CI.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[CH:22][CH-:23]CI.[Na+] 10=20;20,21=21,22;22,23=23
3565

---

[H:18]/[C:7](=[C:8](\[H:19])/[C:4]([H:20])([H:21])[I:5])/[C:6]([H:15])([H:16])[H:17].[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[O-:1].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '15\tsigma\t6\t2')
n_O > σ^*_C-I CC[O-:10].C/C=C\[CH2:20][I:21].[Na+]>>CC[O:10][CH2:20]/C=C\C.[Na+].[I-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]/C=C\CI.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2-:21]/C=C\CI.[Na+] 10=20;20,21=21
3565

---

[H:18]/[C:7](=[C:8](\[H:19])/[C:4]([H:20])([H:21])[Cl:5])/[C:6]([H:15])([H:16])[H:17].[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[O-:1].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t19\t2')
n_O > σ^*_C-Cl CC[O-:10].C/C=C\[CH2:20][Cl:21].[Na+]>>CC[O:10][CH2:20]/C=C\C.[Na+].[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21]/[C:20](=C/C)/CCl.CC[O-:10].[Na+]>>[H-:21].CC[O:10]/[C:20](=C/C)/CCl.[Na+] 10=20;20,21=21
3568

---

[H:18]/[C:7](=[C:8](\[H:19])/[C:4]([H:20])([H:21])[Cl:5])/[C:6]([H:15])([H:16])[H:17].[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[O-:1].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '19\tsigma\t8\t2')
n_O > σ^*_C-Cl CC[O-:10].C/C=C\[CH2:20][Cl:21].[Na+]>>CC[O:10][CH2:20]/C=C\C.[Na+].[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20]/[C:21](=C/C)/CCl.CC[O-:10].[Na+]>>[H:20][O:10]CC.C/C=[C-:21]\CCl.[Na+] 10=20;20,21=21
3568

---

[H:18]/[C:7](=[C:8](\[H:19])/[C:4]([H:20])([H:21])[Cl:5])/[C:6]([H:15])([H:16])[H:17].[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[O-:1].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t2\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Cl CC[O-:10].C/C=C\[CH2:20][Cl:21].[Na+]>>CC[O:10][CH2:20]/C=C\C.[Na+].[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl [CH3:11][CH2:10][O-].C/C=C\[CH2:20][Cl:21].[Na+]>>[CH3+:11].C/C=C\[CH2:20][CH2:10][O-].[Na+].[Cl-:21] 10,11=10,20;20,21=21
3568

---

[H:10018]/[C:10007](=[C:10008](\[H:10019])/[C:10004]([H:10020])([H:10021])[Cl:10005])/[C:10006]([H:10015])([H:10016])[H:10017].[H:18]/[C:7](=[C:8](\[H:19])/[C:4]([H:20])([H:21])[Cl:5])/[C:6]([H:15])([H:16])[H:17].[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[O-:1].[Na+:9]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10005\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Cl CC[O-:10].C/C=C\CCl.C/C=C\[CH2:20][Cl:21].[Na+]>>CC[O:10][CH2:20]/C=C\C.C/C=C\CCl.[Na+].[Cl-:21] 10=20;20,21=21
σ_C-Cl > σ^*_C-Cl CC[O-].C/C=C\[CH2:10][Cl:11].C/C=C\[CH2:20][Cl:21].[Na+]>>CC[O-].C/C=C\[CH2:10][CH2:20]/C=C\C.[Na+].[Cl-:21].[Cl+:11] 10,11=10,20;20,21=21
3570

---

[H:17][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:18])[H:19])[C:4]([H:22])([H:23])[Br:5])[H:20])[H:21].[H:12][C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '15\tsigma\t3\t2; 2\tsigma\t12\t2')
n_O > σ^*_C-Br CC[O-:10].c1ccc(cc1)[CH2:20][Br:21]>>CC[O:10][CH2:20]c1ccccc1.[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].c1ccc(cc1)CBr>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].c1ccc(cc1)CBr 10=20;20,21=21,22;22,23=23
3571

---

[H:17][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:18])[H:19])[C:4]([H:22])([H:23])[Br:5])[H:20])[H:21].[H:12][C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tpi\t6\t2; 7\tpi\t8\t2')
n_O > σ^*_C-Br CC[O-:10].c1ccc(cc1)[CH2:20][Br:21]>>CC[O:10][CH2:20]c1ccccc1.[Br-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC[O-:10].[cH:21]1[cH:20]cc([cH:23][cH:22]1)CBr>>[cH-:23]=c(c=[cH:20][O:10]CC)CBr.[cH:21]=[cH:22] 10=20;20,21=21,22;22,23=23
3571

---

[H:17][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:18])[H:19])[C:4]([H:22])([H:23])[Br:5])[H:20])[H:21].[H:12][C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '20\tsigma\t10\t2; 9\tsigma\t8\t2')
n_O > σ^*_C-Br CC[O-:10].c1ccc(cc1)[CH2:20][Br:21]>>CC[O:10][CH2:20]c1ccccc1.[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1CBr.CC[O-:10]>>[H:20][O:10]CC.[cH-:23]1[cH]cc[c:21][c:22]1CBr 10=20;20,21=21,22;22,23=23
3571

---

[H:17][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:18])[H:19])[C:4]([H:22])([H:23])[Br:5])[H:20])[H:21].[H:12][C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '15\tsigma\t3\t2')
n_O > σ^*_C-Br CC[O-:10].c1ccc(cc1)[CH2:20][Br:21]>>CC[O:10][CH2:20]c1ccccc1.[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[O-:10].c1ccc(cc1)CBr>>[H:20][O:10][CH-:21]C.c1ccc(cc1)CBr 10=20;20,21=21
3571

---

[H:10017][c:10006]1[c:10011]([c:10010]([c:10009]([c:10008]([c:10007]1[H:10018])[H:10019])[C:10004]([H:10022])([H:10023])[Br:10005])[H:10020])[H:10021].[H:17][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:18])[H:19])[C:4]([H:22])([H:23])[Br:5])[H:20])[H:21].[H:12][C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10008\tpi\t10009\t2; 10004\tsigma\t10005\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[O-:10].c1ccc(cc1)CBr.c1ccc(cc1)[CH2:20][Br:21]>>CC[O:10][CH2:20]c1ccccc1.c1ccc(cc1)CBr.[Br-:21] 10=20;20,21=21
σ_C-Br > π_C:C > σ^*_C-Br CC[O-].c1cc[c:11]([cH:10]c1)[CH2:12][Br:13].c1ccc(cc1)[CH2:20][Br:21]>>CC[O-].[CH2:12]=[c:11]1cccc[cH:10]1[CH2:20]c2ccccc2.[Br-:21].[Br+:13] 10,11=10,20;12,13=11,12;20,21=21
3573

---

[H:17][C:8](=[C:7]([C:6]([H:14])([H:15])[H:16])[C:4]([H:19])([H:20])[Br:5])[H:18].[H:9][C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t14\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[O-:10].CC(=C)[CH2:20][Br:21]>>CC[O:10][CH2:20]C(=C)C.[Br-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Br [H:11][CH2:10]C(=C)[CH2:20][Br:21].CC[O-]>>[H+:11].CC[O-].C=C1[CH2:10][CH2:20]1.[Br-:21] 10,11=10,20;20,21=21
3574

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[O-:1].[H:16][C:6]([H:17])([C:7]([H:18])([H:19])[C:4]([H:20])([H:21])[Br:5])[C:8]([H:22])([H:23])[Br:9].[Na+:10]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\ts\tNone\t0')
n_O > σ^*_C-Br CC[O-:10].C(C[CH2:20][Br:21])CBr.[Na+]>>CC[O:10][CH2:20]CCCBr.[Na+].[Br-:21] 10=20;20,21=21
n_O > p_Na CC[O-:10].C(CCBr)CBr.[Na+:20]>>CC[O:10][Na:20].C(CCBr)CBr 10=20
3577

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O-:1].[H:18][C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[O:8][C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[C:11]([H:27])([H:28])[C:4]([H:29])([H:30])[Br:5].[Na+:12]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '16\tsigma\t3\t2; 2\tsigma\t13\t2')
n_O > σ^*_C-Br CC[O-:10].CCOCCC[CH2:20][Br:21].[Na+]>>CC[O:10][CH2:20]CCCOCC.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].CCOCCCCBr.[Na+]>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].CCOCCCCBr.[Na+] 10=20;20,21=21,22;22,23=23
3580

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O-:1].[H:18][C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[O:8][C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[C:11]([H:27])([H:28])[C:4]([H:29])([H:30])[Br:5].[Na+:12]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_C-Br CC[O-:10].CCOCCC[CH2:20][Br:21].[Na+]>>CC[O:10][CH2:20]CCCOCC.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_Br-C CC[O-:10].CCOCCC[CH2:21][Br:20].[Na+]>>CCOCCC[CH2-:21].CC[O:10][Br:20].[Na+] 10=20;20,21=21
3580

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O-:1].[H:18][C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[O:8][C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[C:11]([H:27])([H:28])[C:4]([H:29])([H:30])[Br:5].[Na+:12]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t16\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[O-:10].CCOCCC[CH2:20][Br:21].[Na+]>>CC[O:10][CH2:20]CCCOCC.[Na+].[Br-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Br [H:11][CH:10](C)[O-].CCOCCC[CH2:20][Br:21].[Na+]>>[H+:11].CCOCCC[CH2:20][CH:10](C)[O-].[Na+].[Br-:21] 10,11=10,20;20,21=21
3580

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O-:1].[H:18][C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[O:8][C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[C:11]([H:27])([H:28])[C:4]([H:29])([H:30])[Br:5].[Na+:12]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsigma\t9\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[O-:10].CCOCCC[CH2:20][Br:21].[Na+]>>CC[O:10][CH2:20]CCCOCC.[Na+].[Br-:21] 10=20;20,21=21
σ_O-C > σ^*_C-Br CC[O-].CC[O:10][CH2:11]CC[CH2:20][Br:21].[Na+]>>CC[O-].CC[O:10][CH2:20]CC[CH2+:11].[Na+].[Br-:21] 10,11=10,20;20,21=21
3580

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O-:1].[H:10018][C:10006]([H:10019])([H:10020])[C:10007]([H:10021])([H:10022])[O:10008][C:10009]([H:10023])([H:10024])[C:10010]([H:10025])([H:10026])[C:10011]([H:10027])([H:10028])[C:10004]([H:10029])([H:10030])[Br:10005].[H:18][C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[O:8][C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[C:11]([H:27])([H:28])[C:4]([H:29])([H:30])[Br:5].[Na+:12]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10011\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[O-:10].CCOCCCCBr.CCOCCC[CH2:20][Br:21].[Na+]>>CC[O:10][CH2:20]CCCOCC.CCOCCCCBr.[Na+].[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Br CC[O-].CCOCC[CH2:11][CH2:10]Br.CCOCCC[CH2:20][Br:21].[Na+]>>CC[O-].CCOCC[CH2+:11].CCOCCC[CH2:20][CH2:10]Br.[Na+].[Br-:21] 10,11=10,20;20,21=21
3582

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O-:1].[H:10018][C:10006]([H:10019])([H:10020])[C:10007]([H:10021])([H:10022])[O:10008][C:10009]([H:10023])([H:10024])[C:10010]([H:10025])([H:10026])[C:10011]([H:10027])([H:10028])[C:10004]([H:10029])([H:10030])[Br:10005].[H:18][C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[O:8][C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[C:11]([H:27])([H:28])[C:4]([H:29])([H:30])[Br:5].[Na+:12]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[O-:10].CCOCCCCBr.CCOCCC[CH2:20][Br:21].[Na+]>>CC[O:10][CH2:20]CCCOCC.CCOCCCCBr.[Na+].[Br-:21] 10=20;20,21=21
n_Br > σ^*_C-Br CC[O-].CCOCCCC[Br:10].CCOCCC[CH2:20][Br:21].[Na+]>>CC[O-].CCOCCCC[Br+:10][CH2:20]CCCOCC.[Na+].[Br-:21] 10=20;20,21=21
3582

---

[H:12][C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C:6]([H:17])([H:18])[C:4]([H:19])([H:20])[Br:5].[H:21][C:7]([H:22])([C:8]([H:23])([H:24])[O-:1])[O-:9].[Na+:10].[Na+:11]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '17\tsigma\t6\t2')
n_O > σ^*_C-Br CCC[CH2:20][Br:21].C(C[O-:10])[O-].[Na+].[Na+]>>CCC[CH2:20][O:10]CC[O-].[Na+].[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CC)CBr.C(C[O-:10])[O-].[Na+].[Na+]>>[H:20][O:10]CC[O-].CC[CH-:21]CBr.[Na+].[Na+] 10=20;20,21=21
3583

---

[H:13][C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[O-:2].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCCCOCC[O-:10]>>[H:20][O:10]CCOCCCC.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-O CCC[CH2:20][O:21]CC[O-:10].[OH3+]>>CCC[CH2:20][O:10]CC[O-:21].[OH3+] 10=20;20,21=21
3586

---

[H:13][C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[O:8][C:9]([H:22])([H:23])[C:10]([H:24])([H:25])[O-:2].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCCCOCC[O-:10]>>[H:20][O:10]CCOCCCC.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].CCCC[O:10]CC[O-]>>[H:20][O+:10](CCCC)CC[O-].[OH2:21] 10=20;20,21=21
3586

---

[H:15][C:2]([H:16])([H:17])[C:3]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][C:9]([H:24])([H:25])[C:10]([H:26])([H:27])[O-:1].[H:28][C:11]([H:29])([H:30])[C:12]([H:31])([H:32])[C:13]([H:33])([H:34])[C:4]([H:35])([H:36])[Br:5].[Na+:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tsigma\t24\t2')
n_O > σ^*_C-Br CCCCOCC[O-:10].CCC[CH2:20][Br:21].[Na+]>>CCCCOCC[O:10][CH2:20]CCC.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C[O-:10])OCCCC.CCCCBr.[Na+]>>[H-:21].CCCCO[CH:20]1C[O:10]1.CCCCBr.[Na+] 10=20;20,21=21
3589

---

[H:15][C:2]([H:16])([H:17])[C:3]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][C:9]([H:24])([H:25])[C:10]([H:26])([H:27])[O-:1].[H:28][C:11]([H:29])([H:30])[C:12]([H:31])([H:32])[C:13]([H:33])([H:34])[C:4]([H:35])([H:36])[Br:5].[Na+:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tsigma\t12\t2')
n_O > σ^*_C-Br CCCCOCC[O-:10].CCC[CH2:20][Br:21].[Na+]>>CCCCOCC[O:10][CH2:20]CCC.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-C CCCCOCC[O-:10].C[CH2:21][CH2:20]CBr.[Na+]>>C[CH2-:21].CCCCOCC[O:10][CH2:20]CBr.[Na+] 10=20;20,21=21
3589

---

[H:15][C:2]([H:16])([H:17])[C:3]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][C:9]([H:24])([H:25])[C:10]([H:26])([H:27])[O-:1].[H:28][C:11]([H:29])([H:30])[C:12]([H:31])([H:32])[C:13]([H:33])([H:34])[C:4]([H:35])([H:36])[Br:5].[Na+:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tsigma\t4\t2')
n_O > σ^*_C-Br CCCCOCC[O-:10].CCC[CH2:20][Br:21].[Na+]>>CCCCOCC[O:10][CH2:20]CCC.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-C CCCCOCC[O-:10].CC[CH2:20][CH2:21]Br.[Na+]>>CCCCOCC[O:10][CH2:20]CC.[CH2-:21]Br.[Na+] 10=20;20,21=21
3589

---

[H:15][C:2]([H:16])([H:17])[C:3]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][C:9]([H:24])([H:25])[C:10]([H:26])([H:27])[O-:1].[H:28][C:11]([H:29])([H:30])[C:12]([H:31])([H:32])[C:13]([H:33])([H:34])[C:4]([H:35])([H:36])[Br:5].[Na+:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CCCCOCC[O-:10].CCC[CH2:20][Br:21].[Na+]>>CCCCOCC[O:10][CH2:20]CCC.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-Br CCCC[O:10]CC[O-].CCC[CH2:20][Br:21].[Na+]>>CCCC[O+:10]([CH2:20]CCC)CC[O-].[Na+].[Br-:21] 10=20;20,21=21
3589

---

[H:15][C:2]([H:16])([H:17])[C:3]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][C:9]([H:24])([H:25])[C:10]([H:26])([H:27])[O-:1].[H:28][C:11]([H:29])([H:30])[C:12]([H:31])([H:32])[C:13]([H:33])([H:34])[C:4]([H:35])([H:36])[Br:5].[Na+:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('31\tsigma\t12\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CCCCOCC[O-:10].CCC[CH2:20][Br:21].[Na+]>>CCCCOCC[O:10][CH2:20]CCC.[Na+].[Br-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Br [H:10][CH:11](C)C[CH2:20][Br:21].CCCCOCC[O-].[Na+]>>[H:10][CH2:20]C[CH+:11]C.CCCCOCC[O-].[Na+].[Br-:21] 10,11=10,20;20,21=21
3589

---

[H:16][C:6]1([C:3]([C@:4]([C:8]([C:7]1([H:18])[H:19])([C:10]([H:20])([H:21])[H:22])[C:11]([H:23])([H:24])[H:25])([H:9])[Br:5])([H:2])[H:15])[H:17].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC([C@H:22]1[Br:23])(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC1(CC[CH:21]=[C@H:22]1)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CC1(CC[CH2:20][C@@H:21]1Br)C.[Na+]>>CC[O:10][CH2:20]CCC(C)(C)[C@H-:21]Br.[Na+] 10=20;20,21=21
3592

---

[H:16][C:6]1([C:3]([C@:4]([C:8]([C:7]1([H:18])[H:19])([C:10]([H:20])([H:21])[H:22])[C:11]([H:23])([H:24])[H:25])([H:9])[Br:5])([H:2])[H:15])[H:17].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '12\tsigma\t26\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC([C@H:22]1[Br:23])(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC1(CC[CH:21]=[C@H:22]1)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C[O-:10].CC1(CCC[C@@H]1Br)C.[Na+]>>[H-:21].CC1(CCC[C@@H]1Br)C.[CH2:20]1C[O:10]1.[Na+] 10=20;20,21=21
3592

---

[H:16][C:6]1([C:3]([C@:4]([C:8]([C:7]1([H:18])[H:19])([C:10]([H:20])([H:21])[H:22])[C:11]([H:23])([H:24])[H:25])([H:9])[Br:5])([H:2])[H:15])[H:17].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('6\tsigma\t16\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC([C@H:22]1[Br:23])(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC1(CC[CH:21]=[C@H:22]1)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > σ^*_C-Br [H:11][CH:10]1CC([C@H:22]([CH:21]1[H:20])[Br:23])(C)C.CC[O-].[Na+]>>[H+:11].[H:20][CH:10]1CC([C@@H:22]=[CH:21]1)(C)C.CC[O-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3592

---

[H:10016][C:10006]1([C:10003]([C@:10004]([C:10008]([C:10007]1([H:10018])[H:10019])([C:10010]([H:10020])([H:10021])[H:10022])[C:10011]([H:10023])([H:10024])[H:10025])([H:10009])[Br:10005])([H:10002])[H:10015])[H:10017].[H:16][C:6]1([C:3]([C@:4]([C:8]([C:7]1([H:18])[H:19])([C:10]([H:20])([H:21])[H:22])[C:11]([H:23])([H:24])[H:25])([H:9])[Br:5])([H:2])[H:15])[H:17].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10002\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC([C@H:22]1[Br:23])(C)C.CC[O-:10].CC1(CCC[C@@H]1Br)C.[Na+]>>[H:20][O:10]CC.CC1(CC[CH:21]=[C@H:22]1)C.CC1(CCC[C@@H]1Br)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > σ^*_C-Br [H:11][CH:10]1CCC([C@H]1Br)(C)C.[H:20][CH:21]1CCC([C@H:22]1[Br:23])(C)C.CC[O-].[Na+]>>[H+:11].[H:20][CH:10]1CCC([C@H]1Br)(C)C.CC[O-].CC1(CC[CH:21]=[C@H:22]1)C.[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3594

---

[H:16][C:6]1([C:3]([C@@:4]([C:8]([C:7]1([H:18])[H:19])([C:10]([H:20])([H:21])[H:22])[C:11]([H:23])([H:24])[H:25])([H:9])[Br:5])([H:2])[H:15])[H:17].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tsigma\t4\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC([C@@H:22]1[Br:23])(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC1(CC[CH:21]=[C@@H:22]1)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1([CH2:22][CH2:23]CC1(C)C)Br.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)(C[CH2-:23])[C@@:21](=[CH2:22])Br.[Na+] 10=20;20,21=21,22;22,23=23
3595

---

[H:16][C:6]1([C:3]([C@@:4]([C:8]([C:7]1([H:18])[H:19])([C:10]([H:20])([H:21])[H:22])[C:11]([H:23])([H:24])[H:25])([H:9])[Br:5])([H:2])[H:15])[H:17].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t4\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC([C@@H:22]1[Br:23])(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC1(CC[CH:21]=[C@@H:22]1)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C:20]1(CCC[C@H:21]1Br)C.[Na+]>>CC[O:10][C:20](C)(C)CCC[C@@H-:21]Br.[Na+] 10=20;20,21=21
3595

---

[H:16][C:6]1([C:3]([C@@:4]([C:8]([C:7]1([H:18])[H:19])([C:10]([H:20])([H:21])[H:22])[C:11]([H:23])([H:24])[H:25])([H:9])[Br:5])([H:2])[H:15])[H:17].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('29\tsigma\t13\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC([C@@H:22]1[Br:23])(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC1(CC[CH:21]=[C@@H:22]1)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC([C@@H:22]1[Br:23])(C)C.[H:10][CH:11](C)[O-].[Na+]>>[H:20][H:10].C[CH+:11][O-].CC1(CC[CH:21]=[C@@H:22]1)C.[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3595

---

[H:6][C:4]([H:7])([H:8])[Br:5].[C-:1]#[N:2].[Na+:3]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '4\tsigma\t6\t2')
n_C > σ^*_C-Br [CH3:20][Br:21].[C-:10]#N.[Na+]>>[CH3:20][C:10]#N.[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_C-H [H:21][CH2:20]Br.[C-:10]#N.[Na+]>>[H-:21].[CH2:20]([C:10]#N)Br.[Na+] 10=20;20,21=21
3598

---

[H:8][C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[Br:5].[C-:1]#[N:6].[K+:7]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '11\tsigma\t3\t2; 4\tsigma\t5\t2')
n_C > σ^*_C-Br CC[CH2:20][Br:21].[C-:10]#N.[K+]>>CC[CH2:20][C:10]#N.[K+].[Br-:21] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[CH2:22][Br:23].[C-:10]#N.[K+]>>[H:20][C:10]#N.C[CH:21]=[CH2:22].[K+].[Br-:23] 10=20;20,21=21,22;22,23=23
3601

---

[H:8][C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[Br:5].[C-:1]#[N:6].[K+:7]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t8\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br CC[CH2:20][Br:21].[C-:10]#N.[K+]>>CC[CH2:20][C:10]#N.[K+].[Br-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Br [H:11][CH2:10]C[CH2:20][Br:21].[C-]#N.[K+]>>[H+:11].[C-]#N.[CH2:10]1C[CH2:20]1.[K+].[Br-:21] 10,11=10,20;20,21=21
3601

---

[H:10008][C:10002]([H:10009])([H:10010])[C:10003]([H:10011])([H:10012])[C:10004]([H:10013])([H:10014])[Br:10005].[H:8][C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[Br:5].[C-:1]#[N:6].[K+:7]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('10005\tsigma\t10004\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br CCCBr.CC[CH2:20][Br:21].[C-:10]#N.[K+]>>CC[CH2:20][C:10]#N.CCCBr.[K+].[Br-:21] 10=20;20,21=21
σ_Br-C > σ^*_C-Br CC[CH2:11][Br:10].CC[CH2:20][Br:21].[C-]#N.[K+]>>CC[CH2+:11].CC[CH2:20][Br:10].[C-]#N.[K+].[Br-:21] 10,11=10,20;20,21=21
3603

---

[H:9][C:2]([H:10])([H:11])[C:3]([H:12])([C:6]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[Br:5].[C-:1]#[N:7].[Na+:8]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '12\tsigma\t3\t2; 2\tsigma\t9\t2')
n_C > σ^*_C-Br CC(C)[CH2:20][Br:21].[C-:10]#N.[Na+]>>CC(C)[CH2:20][C:10]#N.[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-H [H:23][CH2:22][C:21]([H:20])(C)CBr.[C-:10]#N.[Na+]>>[H-:23].[H:20][C:10]#N.C[C:21](=[CH2:22])CBr.[Na+] 10=20;20,21=21,22;22,23=23
3604

---

[H:9][C:2]([H:10])([H:11])[C:3]([H:12])([C:6]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[Br:5].[C-:1]#[N:7].[Na+:8]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('12\tsigma\t3\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br CC(C)[CH2:20][Br:21].[C-:10]#N.[Na+]>>CC(C)[CH2:20][C:10]#N.[Na+].[Br-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Br [H:10][C:11](C)(C)[CH2:20][Br:21].[C-]#N.[Na+]>>[H:10][CH2:20][C+:11](C)C.[C-]#N.[Na+].[Br-:21] 10,11=10,20;20,21=21
3604

---

[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([C:6]([H:16])([H:17])[C:7]([H:18])([H:19])[H:20])[Br:5].[C-:1]#[N:8].[Na+:9]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '9\ts\tNone\t0')
n_C > σ^*_C-Br CC[CH:20](CC)[Br:21].[C-:10]#N.[Na+]>>CC[CH:20](CC)[C:10]#N.[Na+].[Br-:21] 10=20;20,21=21
n_C > p_Na CCC(CC)Br.[C-:10]#N.[Na+:20]>>CCC(CC)Br.[C:10](#N)[Na:20] 10=20
3607

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@@:4]([H:3])([C:2]([H:14])([H:15])[H:16])[Br:5])[H:21])[H:20].[C-:1]#[N:12].[Na+:13]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '11\tpi\t6\t2; 4\tsigma\t2\t2')
n_C > σ^*_C-Br C[C@H:20](c1ccccc1)[Br:21].[C-:10]#N.[Na+]>>C[C@H:20]([C:10]#N)c1ccccc1.[Na+].[Br-:21] 10=20;20,21=21
n_C > π^*_C-C > σ^*_C-C [CH3:23][C@H:22]([c:21]1[cH:20]cccc1)Br.[C-:10]#N.[Na+]>>[CH3-:23].c(=cc=[c:21]=[C@H:22]Br)c=[cH:20][C:10]#N.[Na+] 10=20;20,21=21,22;22,23=23
3616

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@@:4]([H:3])([C:2]([H:14])([H:15])[H:16])[Br:5])[H:21])[H:20].[C-:1]#[N:12].[Na+:13]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '6\tpi\t11\t2')
n_C > σ^*_C-Br C[C@H:20](c1ccccc1)[Br:21].[C-:10]#N.[Na+]>>C[C@H:20]([C:10]#N)c1ccccc1.[Na+].[Br-:21] 10=20;20,21=21
n_C > π^*_C-C C[C@H]([c:20]1[cH:21]cccc1)Br.[C-:10]#N.[Na+]>>[cH-:21]=cc=cc=[c:20]([C:10]#N)[C@@H](C)Br.[Na+] 10=20;20,21=21
3616

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@@:4]([H:3])([C:2]([H:14])([H:15])[H:16])[Br:5])[H:21])[H:20].[C-:1]#[N:12].[Na+:13]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '8\tpi\t7\t2')
n_C > σ^*_C-Br C[C@H:20](c1ccccc1)[Br:21].[C-:10]#N.[Na+]>>C[C@H:20]([C:10]#N)c1ccccc1.[Na+].[Br-:21] 10=20;20,21=21
n_C > π^*_C-C C[C@H](c1ccc[cH:20][cH:21]1)Br.[C-:10]#N.[Na+]>>[cH-:21]=c(c=cc=[cH:20][C:10]#N)[C@@H](C)Br.[Na+] 10=20;20,21=21
3616

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@@:4]([H:3])([C:2]([H:14])([H:15])[H:16])[Br:5])[H:21])[H:20].[C-:1]#[N:12].[Na+:13]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '9\tpi\t10\t2')
n_C > σ^*_C-Br C[C@H:20](c1ccccc1)[Br:21].[C-:10]#N.[Na+]>>C[C@H:20]([C:10]#N)c1ccccc1.[Na+].[Br-:21] 10=20;20,21=21
n_C > π^*_C-C C[C@H](c1c[cH:21][cH:20]cc1)Br.[C-:10]#N.[Na+]>>[cH-:21]=cc(=cc=[cH:20][C:10]#N)[C@@H](C)Br.[Na+] 10=20;20,21=21
3616

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@@:4]([H:3])([C:2]([H:14])([H:15])[H:16])[Br:5])[H:21])[H:20].[C-:1]#[N:12].[Na+:13]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '20\tsigma\t10\t2; 11\tpi\t6\t2')
n_C > σ^*_C-Br C[C@H:20](c1ccccc1)[Br:21].[C-:10]#N.[Na+]>>C[C@H:20]([C:10]#N)c1ccccc1.[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[c:23]([cH:22]1)[C@@H](C)Br.[C-:10]#N.[Na+]>>[H:20][C:10]#N.[cH:22]=[c:21]c=cc=[c-:23][C@@H](C)Br.[Na+] 10=20;20,21=21,22;22,23=23
3616

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@@:4]([H:3])([C:2]([H:14])([H:15])[H:16])[Br:5])[H:21])[H:20].[C-:1]#[N:12].[Na+:13]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('9\tpi\t10\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br C[C@H:20](c1ccccc1)[Br:21].[C-:10]#N.[Na+]>>C[C@H:20]([C:10]#N)c1ccccc1.[Na+].[Br-:21] 10=20;20,21=21
π_C-C > σ^*_C-Br C[C@H:20](c1c[cH:11][cH:10]cc1)[Br:21].[C-]#N.[Na+]>>[cH+:11]=cc1cc[cH:10][C@H:20]1C.[C-]#N.[Na+].[Br-:21] 10,11=10,20;20,21=21
3616

---

[H:19][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:18])[H:17])[C@@:4]([H:3])([C:2]([H:14])([H:15])[H:16])[Br:5])[H:21])[H:20].[C-:1]#[N:12].[Na+:13]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('9\tsigma\t19\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br C[C@H:20](c1ccccc1)[Br:21].[C-:10]#N.[Na+]>>C[C@H:20]([C:10]#N)c1ccccc1.[Na+].[Br-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Br [H:11][c:10]1ccc(cc1)[C@@H:20](C)[Br:21].[C-]#N.[Na+]>>[H+:11].C[C@@H:20]1[c:10]2ccc1cc2.[C-]#N.[Na+].[Br-:21] 10,11=10,20;20,21=21
3616

---

[H:19][C:8]1([C:9]([C:10]([C@@:4]([C@:3]([C:7]1([H:17])[H:18])([H:6])[C:2]([H:14])([H:15])[H:16])([H:11])[Br:5])([H:23])[H:24])([H:21])[H:22])[H:20].[C-:1]#[N:12].[Na+:13]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '8\tsigma\t7\t2')
n_C > σ^*_C-Br C[C@@H]1CCCC[C@H:20]1[Br:21].[C-:10]#N.[Na+]>>C[C@@H]1CCCC[C@@H:20]1[C:10]#N.[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_C-C C[C@@H]1[CH2:21][CH2:20]CC[C@H]1Br.[C-:10]#N.[Na+]>>C[C@H]([CH2-:21])[C@@H](CC[CH2:20][C:10]#N)Br.[Na+] 10=20;20,21=21
3619

---

[H:19][C:8]1([C:9]([C:10]([C@@:4]([C@:3]([C:7]1([H:17])[H:18])([H:6])[C:2]([H:14])([H:15])[H:16])([H:11])[Br:5])([H:23])[H:24])([H:21])[H:22])[H:20].[C-:1]#[N:12].[Na+:13]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '21\tsigma\t9\t2; 8\tsigma\t7\t2')
n_C > σ^*_C-Br C[C@@H]1CCCC[C@H:20]1[Br:21].[C-:10]#N.[Na+]>>C[C@@H]1CCCC[C@@H:20]1[C:10]#N.[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@H]([C@@H](C1)Br)C.[C-:10]#N.[Na+]>>[H:20][C:10]#N.C[C@H]([CH2-:23])[C@@H](C[CH:21]=[CH2:22])Br.[Na+] 10=20;20,21=21,22;22,23=23
3619

---

[H:19][C:8]1([C:9]([C:10]([C@@:4]([C@:3]([C:7]1([H:17])[H:18])([H:6])[C:2]([H:14])([H:15])[H:16])([H:11])[Br:5])([H:23])[H:24])([H:21])[H:22])[H:20].[C-:1]#[N:12].[Na+:13]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '9\tsigma\t8\t2')
n_C > σ^*_C-Br C[C@@H]1CCCC[C@H:20]1[Br:21].[C-:10]#N.[Na+]>>C[C@@H]1CCCC[C@@H:20]1[C:10]#N.[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_C-C C[C@@H]1C[CH2:21][CH2:20]C[C@H]1Br.[C-:10]#N.[Na+]>>C[C@H](C[CH2-:21])[C@@H](C[CH2:20][C:10]#N)Br.[Na+] 10=20;20,21=21
3619

---

[H:19][C:8]1([C:9]([C:10]([C@@:4]([C@:3]([C:7]1([H:17])[H:18])([H:6])[C:2]([H:14])([H:15])[H:16])([H:11])[Br:5])([H:23])[H:24])([H:21])[H:22])[H:20].[C-:1]#[N:12].[Na+:13]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t3\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br C[C@@H]1CCCC[C@H:20]1[Br:21].[C-:10]#N.[Na+]>>C[C@@H]1CCCC[C@@H:20]1[C:10]#N.[Na+].[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Br C[C@@H:11]1[CH2:10]CCC[C@H:20]1[Br:21].[C-]#N.[Na+]>>C[C@@H+:11][C@@H:20]1CCC[CH2:10]1.[C-]#N.[Na+].[Br-:21] 10,11=10,20;20,21=21
3619

---

[H:19][C:8]1([C:9]([C:10]([C@@:4]([C@:3]([C:7]1([H:17])[H:18])([H:6])[C:2]([H:14])([H:15])[H:16])([H:11])[Br:5])([H:23])[H:24])([H:21])[H:22])[H:20].[C-:1]#[N:12].[Na+:13]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('9\tsigma\t8\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br C[C@@H]1CCCC[C@H:20]1[Br:21].[C-:10]#N.[Na+]>>C[C@@H]1CCCC[C@@H:20]1[C:10]#N.[Na+].[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Br C[C@@H]1C[CH2:11][CH2:10]C[C@H:20]1[Br:21].[C-]#N.[Na+]>>C[C@H](C[CH2+:11])[C@@H:20]1C[CH2:10]1.[C-]#N.[Na+].[Br-:21] 10,11=10,20;20,21=21
3619

---

[H:19][C:8]1([C:9]([C:10]([C@:4]([C@@:3]([C:7]1([H:17])[H:18])([H:6])[C:2]([H:14])([H:15])[H:16])([H:11])[Br:5])([H:23])[H:24])([H:21])[H:22])[H:20].[C-:1]#[N:12].[Na+:13]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '8\tsigma\t19\t2')
n_C > σ^*_C-Br C[C@H]1CCCC[C@@H:20]1[Br:21].[C-:10]#N.[Na+]>>C[C@H]1CCCC[C@H:20]1[C:10]#N.[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_C-H [H:21][CH:20]1CC[C@@H]([C@H](C1)C)Br.[C-:10]#N.[Na+]>>[H-:21].C[C@H]1C[CH:20](CC[C@@H]1Br)[C:10]#N.[Na+] 10=20;20,21=21
3622

---

[H:19][C:8]1([C:9]([C:10]([C@:4]([C@@:3]([C:7]1([H:17])[H:18])([H:6])[C:2]([H:14])([H:15])[H:16])([H:11])[Br:5])([H:23])[H:24])([H:21])[H:22])[H:20].[C-:1]#[N:12].[Na+:13]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '13\ts\tNone\t0')
n_C > σ^*_C-Br C[C@H]1CCCC[C@@H:20]1[Br:21].[C-:10]#N.[Na+]>>C[C@H]1CCCC[C@H:20]1[C:10]#N.[Na+].[Br-:21] 10=20;20,21=21
n_C > p_Na C[C@H]1CCCC[C@@H]1Br.[C-:10]#N.[Na+:20]>>C[C@H]1CCCC[C@@H]1Br.[C:10](#N)[Na:20] 10=20
3622

---

[H:19][C:8]1([C:9]([C:10]([C@:4]([C@@:3]([C:7]1([H:17])[H:18])([H:6])[C:2]([H:14])([H:15])[H:16])([H:11])[Br:5])([H:23])[H:24])([H:21])[H:22])[H:20].[C-:1]#[N:12].[Na+:13]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '17\tsigma\t7\t2')
n_C > σ^*_C-Br C[C@H]1CCCC[C@@H:20]1[Br:21].[C-:10]#N.[Na+]>>C[C@H]1CCCC[C@H:20]1[C:10]#N.[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_H-C [H:20][CH:21]1CCC[C@@H]([C@H]1C)Br.[C-:10]#N.[Na+]>>[H:20][C:10]#N.C[C@H]1[CH-:21]CCC[C@@H]1Br.[Na+] 10=20;20,21=21
3622

---

[H:10019][C:10008]1([C:10009]([C:10010]([C@:10004]([C@@:10003]([C:10007]1([H:10017])[H:10018])([H:10006])[C:10002]([H:10014])([H:10015])[H:10016])([H:10011])[Br:10005])([H:10023])[H:10024])([H:10021])[H:10022])[H:10020].[H:19][C:8]1([C:9]([C:10]([C@:4]([C@@:3]([C:7]1([H:17])[H:18])([H:6])[C:2]([H:14])([H:15])[H:16])([H:11])[Br:5])([H:23])[H:24])([H:21])[H:22])[H:20].[C-:1]#[N:12].[Na+:13]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br C[C@H]1CCCC[C@@H]1Br.C[C@H]1CCCC[C@@H:20]1[Br:21].[C-:10]#N.[Na+]>>C[C@H]1CCCC[C@H:20]1[C:10]#N.C[C@H]1CCCC[C@@H]1Br.[Na+].[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Br C[C@H:11]1CCCC[C@@H:10]1Br.C[C@H]1CCCC[C@@H:20]1[Br:21].[C-]#N.[Na+]>>C[C@H+:11]CCCC[C@H:10]([C@@H:20]1CCCC[C@@H]1C)Br.[C-]#N.[Na+].[Br-:21] 10,11=10,20;20,21=21
3624

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([C:6]([H:15])([H:16])[H:17])[C@:4]([H:7])([C:8]([H:18])([H:19])[H:20])[Br:5].[C-:10001]#[N:10009].[C-:1]#[N:9].[Na+:10]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '10001\tpi\t10009\t2')
n_C > σ^*_C-Br CC(C)[C@H:20](C)[Br:21].[C-]#N.[C-:10]#N.[Na+]>>CC(C)[C@@H:20](C)[C:10]#N.[C-]#N.[Na+].[Br-:21] 10=20;20,21=21
n_C > π^*_C#N CC(C)[C@H](C)Br.[C-:20]#[N:21].[C-:10]#N.[Na+]>>CC(C)[C@H](C)Br.[C-:20](=[N-:21])[C:10]#N.[Na+] 10=20;20,21=21
3626

---

[H:12]/[C:3](=[C:6](\[H:13])/[C:4]([H:14])([H:15])[Br:5])/[C:2]([H:9])([H:10])[H:11].[C-:1]#[N:7].[Na+:8]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '3\tsigma\t12\t2')
n_C > σ^*_C-Br C/C=C\[CH2:20][Br:21].[C-:10]#N.[Na+]>>C/C=C\[CH2:20][C:10]#N.[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_C-H [H:21]/[C:20](=C/CBr)/C.[C-:10]#N.[Na+]>>[H-:21].C/[C:20](=C\CBr)/[C:10]#N.[Na+] 10=20;20,21=21
3628

---

[H:12]/[C:3](=[C:6](\[H:13])/[C:4]([H:14])([H:15])[Br:5])/[C:2]([H:9])([H:10])[H:11].[C-:1]#[N:7].[Na+:8]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '3\tpi\t6\t2; 4\tsigma\t5\t2')
n_C > σ^*_C-Br C/C=C\[CH2:20][Br:21].[C-:10]#N.[Na+]>>C/C=C\[CH2:20][C:10]#N.[Na+].[Br-:21] 10=20;20,21=21
n_C > π^*_C=C > σ^*_C-Br C/[CH:20]=[CH:21]\[CH2:22][Br:23].[C-:10]#N.[Na+]>>C[CH:20]([CH:21]=[CH2:22])[C:10]#N.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
3628

---

[H:12]/[C:3](=[C:6](\[H:13])/[C:4]([H:14])([H:15])[I:5])/[C:2]([H:9])([H:10])[H:11].[C-:1]#[N:7].[Na+:8]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '6\tpi\t3\t2')
n_C > σ^*_C-I C/C=C\[CH2:20][I:21].[C-:10]#N.[Na+]>>C/C=C\[CH2:20][C:10]#N.[Na+].[I-:21] 10=20;20,21=21
n_C > π^*_C=C C/[CH:21]=[CH:20]\CI.[C-:10]#N.[Na+]>>C[CH-:21][CH:20](CI)[C:10]#N.[Na+] 10=20;20,21=21
3631

---

[H:12]/[C:3](=[C:6](\[H:13])/[C:4]([H:14])([H:15])[I:5])/[C:2]([H:9])([H:10])[H:11].[C-:1]#[N:7].[Na+:8]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t2\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-I C/C=C\[CH2:20][I:21].[C-:10]#N.[Na+]>>C/C=C\[CH2:20][C:10]#N.[Na+].[I-:21] 10=20;20,21=21
σ_C-C > σ^*_C-I [CH3:11]/[CH:10]=C\[CH2:20][I:21].[C-]#N.[Na+]>>[CH3+:11].[C-]#N.[CH2:20]1[CH:10]=C1.[Na+].[I-:21] 10,11=10,20;20,21=21
3631

---

[H:10012]/[C:10003](=[C:10006](\[H:10013])/[C:10004]([H:10014])([H:10015])[I:10005])/[C:10002]([H:10009])([H:10010])[H:10011].[H:12]/[C:3](=[C:6](\[H:13])/[C:4]([H:14])([H:15])[I:5])/[C:2]([H:9])([H:10])[H:11].[C-:1]#[N:7].[Na+:8]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10005\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-I C/C=C\CI.C/C=C\[CH2:20][I:21].[C-:10]#N.[Na+]>>C/C=C\[CH2:20][C:10]#N.C/C=C\CI.[Na+].[I-:21] 10=20;20,21=21
σ_C-I > σ^*_C-I C/C=C\[CH2:10][I:11].C/C=C\[CH2:20][I:21].[C-]#N.[Na+]>>C/C=C\[CH2:10][CH2:20]/C=C\C.[C-]#N.[Na+].[I-:21].[I+:11] 10,11=10,20;20,21=21
3633

---

[H:12]/[C:3](=[C:6](\[H:13])/[C:4]([H:14])([H:15])[Cl:5])/[C:2]([H:9])([H:10])[H:11].[C-:1]#[N:7].[Na+:8]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '2\tsigma\t9\t2')
n_C > σ^*_C-Cl C/C=C\[CH2:20][Cl:21].[C-:10]#N.[Na+]>>C/C=C\[CH2:20][C:10]#N.[Na+].[Cl-:21] 10=20;20,21=21
n_C > σ^*_C-H [H:21][CH2:20]/C=C\CCl.[C-:10]#N.[Na+]>>[H-:21].[CH2:20](/C=C\CCl)[C:10]#N.[Na+] 10=20;20,21=21
3634

---

[H:12]/[C:3](=[C:6](\[H:13])/[C:4]([H:14])([H:15])[Cl:5])/[C:2]([H:9])([H:10])[H:11].[C-:1]#[N:7].[Na+:8]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t2\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Cl C/C=C\[CH2:20][Cl:21].[C-:10]#N.[Na+]>>C/C=C\[CH2:20][C:10]#N.[Na+].[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl [CH3:11]/[CH:10]=C\[CH2:20][Cl:21].[C-]#N.[Na+]>>[CH3+:11].[C-]#N.[CH2:20]1[CH:10]=C1.[Na+].[Cl-:21] 10,11=10,20;20,21=21
3634

---

[H:12]/[C:3](=[C:6](\[H:13])/[C:4]([H:14])([H:15])[Cl:5])/[C:2]([H:9])([H:10])[H:11].[C-:1]#[N:7].[Na+:8]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('9\tsigma\t2\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Cl C/C=C\[CH2:20][Cl:21].[C-:10]#N.[Na+]>>C/C=C\[CH2:20][C:10]#N.[Na+].[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH2:11]/C=C\[CH2:20][Cl:21].[C-]#N.[Na+]>>[H:10][CH2:20]/C=C\[CH2+:11].[C-]#N.[Na+].[Cl-:21] 10,11=10,20;20,21=21
3634

---

[H:10012]/[C:10003](=[C:10006](\[H:10013])/[C:10004]([H:10014])([H:10015])[Cl:10005])/[C:10002]([H:10009])([H:10010])[H:10011].[H:12]/[C:3](=[C:6](\[H:13])/[C:4]([H:14])([H:15])[Cl:5])/[C:2]([H:9])([H:10])[H:11].[C-:1]#[N:7].[Na+:8]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10006\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Cl C/C=C\CCl.C/C=C\[CH2:20][Cl:21].[C-:10]#N.[Na+]>>C/C=C\[CH2:20][C:10]#N.C/C=C\CCl.[Na+].[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl C/C=[CH:11]\[CH2:10]Cl.C/C=C\[CH2:20][Cl:21].[C-]#N.[Na+]>>[H]/[C+:11]=C\C.C/C=C\[CH2:20][CH2:10]Cl.[C-]#N.[Na+].[Cl-:21] 10,11=10,20;20,21=21
3636

---

[H:11][c:3]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:12])[H:13])[C:4]([H:16])([H:17])[Br:5])[H:14])[H:15].[C-:1]#[N:2]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '8\tsigma\t7\t2')
n_C > σ^*_C-Br [C-:10]#N.c1ccc(cc1)[CH2:20][Br:21]>>c1ccc(cc1)[CH2:20][C:10]#N.[Br-:21] 10=20;20,21=21
n_C > σ^*_C:C [C-:10]#N.c1cc[c:20]([cH:21]c1)CBr>>[cH-:21]1cccc[c:20]1(CBr)[C:10]#N 10=20;20,21=21
3637

---

[H:11][c:3]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:12])[H:13])[C:4]([H:16])([H:17])[Br:5])[H:14])[H:15].[C-:1]#[N:2]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '10\tpi\t3\t2')
n_C > σ^*_C-Br [C-:10]#N.c1ccc(cc1)[CH2:20][Br:21]>>c1ccc(cc1)[CH2:20][C:10]#N.[Br-:21] 10=20;20,21=21
n_C > π^*_C-C [C-:10]#N.[cH:21]1[cH:20]cc(cc1)CBr>>[cH-:21]=cc=c(c=[cH:20][C:10]#N)CBr 10=20;20,21=21
3637

---

[H:11][c:3]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:12])[H:13])[C:4]([H:16])([H:17])[Br:5])[H:14])[H:15].[C-:1]#[N:2]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '4\tsigma\t16\t2')
n_C > σ^*_C-Br [C-:10]#N.c1ccc(cc1)[CH2:20][Br:21]>>c1ccc(cc1)[CH2:20][C:10]#N.[Br-:21] 10=20;20,21=21
n_C > σ^*_C-H [H:21][CH:20](c1ccccc1)Br.[C-:10]#N>>[H-:21].c1ccc(cc1)[CH:20]([C:10]#N)Br 10=20;20,21=21
3637

---

[H:11][c:3]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:12])[H:13])[C:4]([H:16])([H:17])[Br:5])[H:14])[H:15].[C-:1]#[N:2]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t10\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br [C-:10]#N.c1ccc(cc1)[CH2:20][Br:21]>>c1ccc(cc1)[CH2:20][C:10]#N.[Br-:21] 10=20;20,21=21
π_C-C > σ^*_C-Br [C-]#N.[cH:10]1[cH:11]cc(cc1)[CH2:20][Br:21]>>[cH+:11]=cc1cc[cH:10][CH2:20]1.[C-]#N.[Br-:21] 10,11=10,20;20,21=21
3637

---

[H:11][c:3]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:12])[H:13])[C:4]([H:16])([H:17])[Br:5])[H:14])[H:15].[C-:1]#[N:2]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('7\tpi\t6\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br [C-:10]#N.c1ccc(cc1)[CH2:20][Br:21]>>c1ccc(cc1)[CH2:20][C:10]#N.[Br-:21] 10=20;20,21=21
π_C-C > σ^*_C-Br [C-]#N.c1ccc([cH:10][cH:11]1)[CH2:20][Br:21]>>[cH+:11]=cc=cc1[cH:10][CH2:20]1.[C-]#N.[Br-:21] 10,11=10,20;20,21=21
3637

---

[H:11][c:3]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:12])[H:13])[C:4]([H:16])([H:17])[Br:5])[H:14])[H:15].[C-:1]#[N:2]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('8\tpi\t9\t2; 10\tpi\t3\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br [C-:10]#N.c1ccc(cc1)[CH2:20][Br:21]>>c1ccc(cc1)[CH2:20][C:10]#N.[Br-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-Br [C-]#N.[cH:13]1[cH:12][cH:11][c:10](cc1)[CH2:20][Br:21]>>[cH:12]=[cH:11].[cH+:13]=cc=[c:10]=[CH2:20].[C-]#N.[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
3637

---

[H:11][c:3]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:12])[H:13])[C:4]([H:16])([H:17])[Br:5])[H:14])[H:15].[C-:10001]#[N:10002].[C-:1]#[N:2]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '10001\tpi\t10002\t2')
n_C > σ^*_C-Br [C-]#N.[C-:10]#N.c1ccc(cc1)[CH2:20][Br:21]>>[C-]#N.c1ccc(cc1)[CH2:20][C:10]#N.[Br-:21] 10=20;20,21=21
n_C > π^*_C#N [C-:20]#[N:21].[C-:10]#N.c1ccc(cc1)CBr>>c1ccc(cc1)CBr.[C-:20](=[N-:21])[C:10]#N 10=20;20,21=21
3638

---

[H:10011][c:10003]1[c:10010]([c:10009]([c:10008]([c:10007]([c:10006]1[H:10012])[H:10013])[C:10004]([H:10016])([H:10017])[Br:10005])[H:10014])[H:10015].[H:11][c:3]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:12])[H:13])[C:4]([H:16])([H:17])[Br:5])[H:14])[H:15].[C-:1]#[N:2]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10016\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br [C-:10]#N.c1ccc(cc1)CBr.c1ccc(cc1)[CH2:20][Br:21]>>c1ccc(cc1)[CH2:20][C:10]#N.c1ccc(cc1)CBr.[Br-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Br [H:11][CH:10](c1ccccc1)Br.[C-]#N.c1ccc(cc1)[CH2:20][Br:21]>>[H+:11].[C-]#N.c1ccc(cc1)[CH2:20][CH:10](c2ccccc2)Br.[Br-:21] 10,11=10,20;20,21=21
3639

---

[H:11][C:6](=[C:3]([C:2]([H:8])([H:9])[H:10])[C:4]([H:13])([H:14])[Br:5])[H:12].[C-:1]#[N:7]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '13\tsigma\t4\t2; 3\tsigma\t2\t2')
n_C > σ^*_C-Br CC(=C)[CH2:20][Br:21].[C-:10]#N>>CC(=C)[CH2:20][C:10]#N.[Br-:21] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-C [H:20][CH:21]([C:22](=C)[CH3:23])Br.[C-:10]#N>>[H:20][C:10]#N.[CH3-:23].C=[C:22]=[CH:21]Br 10=20;20,21=21,22;22,23=23
3640

---

[H:11][C:6](=[C:3]([C:2]([H:8])([H:9])[H:10])[C:4]([H:13])([H:14])[Br:5])[H:12].[C-:1]#[N:7]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '8\tsigma\t2\t2; 3\tsigma\t4\t2')
n_C > σ^*_C-Br CC(=C)[CH2:20][Br:21].[C-:10]#N>>CC(=C)[CH2:20][C:10]#N.[Br-:21] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=C)[CH2:23]Br.[C-:10]#N>>[H:20][C:10]#N.[CH2-:23]Br.C=[C:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
3640

---

[H:10011][C:10006](=[C:10003]([C:10002]([H:10008])([H:10009])[H:10010])[C:10004]([H:10013])([H:10014])[Br:10005])[H:10012].[H:11][C:6](=[C:3]([C:2]([H:8])([H:9])[H:10])[C:4]([H:13])([H:14])[Br:5])[H:12].[C-:1]#[N:7]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10005\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br CC(=C)CBr.CC(=C)[CH2:20][Br:21].[C-:10]#N>>CC(=C)[CH2:20][C:10]#N.CC(=C)CBr.[Br-:21] 10=20;20,21=21
σ_C-Br > σ^*_C-Br CC(=C)[CH2:10][Br:11].CC(=C)[CH2:20][Br:21].[C-]#N>>CC(=C)[CH2:10][CH2:20]C(=C)C.[C-]#N.[Br-:21].[Br+:11] 10,11=10,20;20,21=21
3642

---

[H:17][C:7]([H:18])([C:8]#[N:9])[C:3]([H:11])([H:12])[C:6]([H:13])([H:14])[C:4]([H:15])([H:16])[Br:5].[C-:1]#[N:2].[Na+:10]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '15\tsigma\t4\t2; 6\tsigma\t3\t2')
n_C > σ^*_C-Br [C-:10]#N.C(C[CH2:20][Br:21])CC#N.[Na+]>>C(C[CH2:20][C:10]#N)CC#N.[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH2:23]CC#N)Br.[C-:10]#N.[Na+]>>[H:20][C:10]#N.[CH2-:23]CC#N.[CH2:22]=[CH:21]Br.[Na+] 10=20;20,21=21,22;22,23=23
3646

---

[H:17][C:7]([H:18])([C:8]#[N:9])[C:3]([H:11])([H:12])[C:6]([H:13])([H:14])[C:4]([H:15])([H:16])[Br:5].[C-:1]#[N:2].[Na+:10]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '5\tsigma\t4\t2')
n_C > σ^*_C-Br [C-:10]#N.C(C[CH2:20][Br:21])CC#N.[Na+]>>C(C[CH2:20][C:10]#N)CC#N.[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_Br-C [C-:10]#N.C(C[CH2:21][Br:20])CC#N.[Na+]>>[CH2-:21]CCCC#N.[C:10](#N)[Br:20].[Na+] 10=20;20,21=21
3646

---

[H:17][C:7]([H:18])([C:8]#[N:9])[C:3]([H:11])([H:12])[C:6]([H:13])([H:14])[C:4]([H:15])([H:16])[Br:5].[C-:1]#[N:2].[Na+:10]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '9\tpi\t8\t2; 7\tsigma\t17\t2')
n_C > σ^*_C-Br [C-:10]#N.C(C[CH2:20][Br:21])CC#N.[Na+]>>C(C[CH2:20][C:10]#N)CC#N.[Na+].[Br-:21] 10=20;20,21=21
n_C > π^*_N#C > σ^*_C-H [H:23][CH:22](CCCBr)[C:21]#[N:20].[C-:10]#N.[Na+]>>[H-:23].C(C[CH:22]=[C:21]=[N:20][C:10]#N)CBr.[Na+] 10=20;20,21=21,22;22,23=23
3646

---

[H:17][C:7]([H:18])([C:8]#[N:9])[C:3]([H:11])([H:12])[C:6]([H:13])([H:14])[C:4]([H:15])([H:16])[Br:5].[C-:1]#[N:2].[Na+:10]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '17\tsigma\t7\t2')
n_C > σ^*_C-Br [C-:10]#N.C(C[CH2:20][Br:21])CC#N.[Na+]>>C(C[CH2:20][C:10]#N)CC#N.[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_H-C [H:20][CH:21](CCCBr)C#N.[C-:10]#N.[Na+]>>[H:20][C:10]#N.C(C[CH-:21]C#N)CBr.[Na+] 10=20;20,21=21
3646

---

[H:6][C:2]([H:7])([C:4]([H:8])([H:9])[Br:5])[O-:1].[Na+:3]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t4\t2; 2\tsigma\t6\t2')
n_O > σ^*_C-Br C([CH2:20][Br:21])[O-:10].[Na+]>>C1[CH2:20][O:10]1.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]([CH:21]([H:20])Br)[O-:10].[Na+]>>[H-:23].[H:20][O:10][CH:22]=[CH:21]Br.[Na+] 10=20;20,21=21,22;22,23=23
3652

---

[H:6][C:2]([H:7])([C:4]([H:8])([H:9])[Br:5])[O-:1].[Na+:3]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t2\t2')
n_O > σ^*_C-Br C([CH2:20][Br:21])[O-:10].[Na+]>>C1[CH2:20][O:10]1.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH2:21]([CH2:20]Br)[O-:10].[Na+]>>[CH2-:21][O:10][CH2:20]Br.[Na+] 10=20;20,21=21
3652

---

[H:10008][C:10002]([H:10009])([C:10003]([H:10010])([H:10011])[C:10004]([H:10012])([H:10013])[Br:10005])[C:10006]([H:10014])([H:10015])[O-:10001].[H:8][C:2]([H:9])([C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[Br:5])[C:6]([H:14])([H:15])[O-:1].[Na+:7]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10001\tsigma\t10006\t2')
n_O > σ^*_C-Br C(CCBr)C[O-].C(C[CH2:20][Br:21])C[O-:10].[Na+]>>C1C[CH2:20][O:10]C1.C(CCBr)C[O-].[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_O-C C(CCBr)[CH2:21][O-:20].C(CCBr)C[O-:10].[Na+]>>[CH2-:21]CCCBr.C(CCBr)C[O:10][O-:20].[Na+] 10=20;20,21=21
3656

---

[H:9][C:2]([H:10])([C:3]([H:11])([H:12])[C:6]([H:13])([H:14])[O-:1])[C:7]([H:15])([H:16])[C:4]([H:17])([H:18])[Br:5].[Na+:8]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '15\tsigma\t7\t2; 2\tsigma\t3\t2')
n_O > σ^*_C-Br C(CC[O-:10])C[CH2:20][Br:21].[Na+]>>C1CC[O:10][CH2:20]C1.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH2:23]C[O-:10])CBr.[Na+]>>[H:20][O:10]C[CH2-:23].[CH2:22]=[CH:21]CBr.[Na+] 10=20;20,21=21,22;22,23=23
3658

---

[H:9][C:2]([H:10])([C:3]([H:11])([H:12])[C:6]([H:13])([H:14])[O-:1])[C:7]([H:15])([H:16])[C:4]([H:17])([H:18])[Br:5].[Na+:8]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '15\tsigma\t7\t2; 4\tsigma\t5\t2')
n_O > σ^*_C-Br C(CC[O-:10])C[CH2:20][Br:21].[Na+]>>C1CC[O:10][CH2:20]C1.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](CCC[O-:10])[CH2:22][Br:23].[Na+]>>[H:20][O:10]CCC[CH:21]=[CH2:22].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
3658

---

[H:9][C:2]([H:10])([C:3]([H:11])([H:12])[C:6]([H:13])([H:14])[O-:1])[C:7]([H:15])([H:16])[C:4]([H:17])([H:18])[Br:5].[Na+:8]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t15\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C(CC[O-:10])C[CH2:20][Br:21].[Na+]>>C1CC[O:10][CH2:20]C1.[Na+].[Br-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Br [H:11][CH:10](CCC[O-])[CH2:20][Br:21].[Na+]>>[H+:11].[CH2:20]=[CH:10]CCC[O-].[Na+].[Br-:21] 10,11=10,20;20,21=21
3658

---

[H:9][C:4]([H:10])([H:11])[C:5](=[O:6])[O:3][C:1](=[O:7])[O-:2].[Na+:8]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C:20](=O)[O-:10].[Na+]>>CC(=O)[O-:21].[C:20](=O)=[O:10].[Na+] 10=20;20,21=21
n_O > σ^*_C-O CC(=O)[O:21][C:20](=[O:10])[O-].[Na+]>>CC(=O)[O-:21].[C:20](#[O+:10])[O-].[Na+] 10=20;20,21=21
3661

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:10][C:11](=O)[O-]>>[H:20][CH3:10].[C+:11](=O)[O-].[OH2:21] 10,11=10,20;20,21=21
3664

---

[H:10][C:3]([H:11])([H:12])[C:1](=[O:2])[O:4][C:6](=[O:7])[C:8]([H:13])([H:14])[O-:5].[Na+:9]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)C[O-:10].[Na+]>>C[C:20]1([O:10]CC(=O)O1)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OC(=O)C[O-:10].[Na+]>>[H:20][O:10]CC(=O)O[C:22](=[CH2:21])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
3667

---

[H:12][C:6]1([C:7](=[O:8])[O:3][C@:1]([O:5]1)([C:4]([H:9])([H:10])[H:11])[O-:2])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@:20]1(OCC(=O)[O:21]1)[O-:10]>>C[C@@:20](=[O:10])OCC(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C[C@:20]1([O:10][CH2:11]C(=O)[O:21]1)[O-]>>C[C@@:20](=[O:10])[O-].[CH2+:11]C(=O)[O-:21] 10,11=10,20;20,21=21
3670

---

[H:12][C:6]1([C:7](=[O:8])[O:3][C@:1]([O:5]1)([C:4]([H:9])([H:10])[H:11])[O-:2])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t7\t2; 6\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@:20]1(OCC(=O)[O:21]1)[O-:10]>>C[C@@:20](=[O:10])OCC(=O)[O-:21] 10=20;20,21=21
σ_C-O > π_O=C > σ^*_C-O C[C@:20]1([O:13][CH2:12][C:11](=[O:10])[O:21]1)[O-]>>C[C@:20]([O-])([O+:13])[O:10][C:11](=[CH2:12])[O-:21] 10,11=10,20;12,13=11,12;20,21=21
3670

---

[H:13][C:3]([H:14])([H:15])[C:4](=[O:6])[O:7][C:8]([H:16])([H:17])[C:9](=[O:10])[O-:2].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tpi\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)OCC(=O)[O-:10]>>[H:20][O:10]C(=O)COC(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C C[C:21](=[O:20])OCC(=O)[O-:10].[OH3+]>>C[C-:21]1OCC(=O)[O:10][O:20]1.[OH3+] 10=20;20,21=21
3673

---

[H:13][C:3]([H:14])([H:15])[C:4](=[O:6])[O:7][C:8]([H:16])([H:17])[C:9](=[O:10])[O-:2].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)OCC(=O)[O-:10]>>[H:20][O:10]C(=O)COC(=O)C.[OH2:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].CC(=O)OC[C:11](=O)[O-:10]>>[H:20][O-:10].CC(=O)OC[C+:11]=O.[OH2:21] 10,11=10,20;20,21=21
3673

---

[H:13][C:3]([H:14])([H:15])[C:4](=[O:6])[O:7][C:8]([H:16])([H:17])[C:9](=[O:10])[O-:2].[H:10001][O+:10005]([H:10011])[H:10012].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsigma\t10001\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)OCC(=O)[O-:10].[OH3+]>>[H:20][O:10]C(=O)COC(=O)C.[OH3+].[OH2:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH2+:10].[H:20][OH2+:21].CC(=O)OCC(=O)[O-]>>[H+:11].[H:20][OH2+:10].CC(=O)OCC(=O)[O-].[OH2:21] 10,11=10,20;20,21=21
3675

---

[H:12][C:6]1([C:7](=[O:8])[O:3][C@@:1]([O:5]1)([C:4]([H:9])([H:10])[H:11])[O-:2])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_C-O C[C@@:20]1(OCC(=O)[O:21]1)[O-:10]>>C[C@:20](=[O:10])OCC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@]1(O[CH2:20][C:21](=O)O1)[O-:10]>>C[C@]1(O[CH2:20][O:10]1)O[C-:21]=O 10=20;20,21=21
3676

---

[H:12][C:6]1([C:7](=[O:8])[O:3][C@@:1]([O:5]1)([C:4]([H:9])([H:10])[H:11])[O-:2])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@:20]1(OCC(=O)[O:21]1)[O-:10]>>C[C@:20](=[O:10])OCC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@@:20]1([O:10]CC(=O)[O:21]1)[O-]>>C[C@:20](=[O+:10]CC(=O)[O-:21])[O-] 10=20;20,21=21
3676

---

[H:11][C:3]([H:12])([H:13])[C:1](=[O:2])[O:4][C:6](=[O:7])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[O-:5].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t6\t2; 4\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)CC[O-:10].[Na+]>>C[C:20]1([O:10]CCC(=O)O1)[O-:21].[Na+] 10=20;20,21=21
n_O > π_O=C > π^*_C=O C[C:20](=[O:21])[O:12][C:11](=[O:10])CC[O-].[Na+]>>C[C:20]1([O:10][C:11](=[O+:12]1)CC[O-])[O-:21].[Na+] 10,11=10,20;12=11;20,21=21
3679

---

[H:11][C:3]([H:12])([H:13])[C:1](=[O:2])[O:4][C:6](=[O:7])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[O-:5].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t6\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)CC[O-:10].[Na+]>>C[C:20]1([O:10]CCC(=O)O1)[O-:21].[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O C[C:20](=[O:21])O[C:11](=O)[CH2:10]C[O-].[Na+]>>C[C:20]([CH2:10]C[O-])([O-:21])O[C+:11]=O.[Na+] 10,11=10,20;20,21=21
3679

---

[H:11][C:3]([H:12])([H:13])[C:1](=[O:2])[O:4][C:6](=[O:7])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[O-:5].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t16\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)CC[O-:10].[Na+]>>C[C:20]1([O:10]CCC(=O)O1)[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](CC(=O)O[C:20](=[O:21])C)[O-].[Na+]>>[H+:11].C[C:20]1([CH:10](CC(=O)O1)[O-])[O-:21].[Na+] 10,11=10,20;20,21=21
3679

---

[H:10011][C:10003]([H:10012])([H:10013])[C:10001](=[O:10002])[O:10004][C:10006](=[O:10007])[C:10008]([H:10014])([H:10015])[C:10009]([H:10016])([H:10017])[O-:10005].[H:11][C:3]([H:12])([H:13])[C:1](=[O:2])[O:4][C:6](=[O:7])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[O-:5].[Na+:10]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10009\t2')
n_O > π^*_C=O CC(=O)OC(=O)CC[O-].C[C:20](=[O:21])OC(=O)CC[O-:10].[Na+]>>CC(=O)OC(=O)CC[O-].C[C:20]1([O:10]CCC(=O)O1)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_O-C CC(=O)OC(=O)C[CH2:21][O-:20].CC(=O)OC(=O)CC[O-:10].[Na+]>>CC(=O)OC(=O)C[CH2-:21].CC(=O)OC(=O)CC[O:10][O-:20].[Na+] 10=20;20,21=21
3680

---

[H:15][C:7]1([C:8](=[O:9])[O:3][C@:1]([O:5][C:6]1([H:13])[H:14])([C:4]([H:10])([H:11])[H:12])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_O > σ^*_C-O C[C@:20]1(OCCC(=O)[O:21]1)[O-:10]>>C[C@@:20](=[O:10])OCCC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C@:20]1(OCCC(=O)O1)[O-:10]>>[CH3-:21].C1CO[C@@:20](=[O:10])OC1=O 10=20;20,21=21
3682

---

[H:15][C:7]1([C:8](=[O:9])[O:3][C@:1]([O:5][C:6]1([H:13])[H:14])([C:4]([H:10])([H:11])[H:12])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2; 7\tsigma\t15\t2')
n_O > σ^*_C-O C[C@:20]1(OCCC(=O)[O:21]1)[O-:10]>>C[C@@:20](=[O:10])OCCC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1CO[C@@](O[C:21]1=[O:20])(C)[O-:10]>>[H-:23].C[C@@]12OC[CH:22]=[C:21](O1)[O:20][O:10]2 10=20;20,21=21,22;22,23=23
3682

---

[H:15][C:7]1([C:8](=[O:9])[O:3][C@:1]([O:5][C:6]1([H:13])[H:14])([C:4]([H:10])([H:11])[H:12])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t7\t2; 8\tsigma\t3\t2')
n_O > σ^*_C-O C[C@:20]1(OCCC(=O)[O:21]1)[O-:10]>>C[C@@:20](=[O:10])OCCC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CO[C@@]([O:23][C:22]1=O)(C)[O-:10]>>[H:20][O:10][C@@](C)([O-:23])OC[CH:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
3682

---

[H:15][C:7]1([C:8](=[O:9])[O:3][C@:1]([O:5][C:6]1([H:13])[H:14])([C:4]([H:10])([H:11])[H:12])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@:20]1(OCCC(=O)[O:21]1)[O-:10]>>C[C@@:20](=[O:10])OCCC(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C[C@:20]1([O:10][CH2:11]CC(=O)[O:21]1)[O-]>>C[C@@:20](=[O:10])[O-].[CH2+:11]CC(=O)[O-:21] 10,11=10,20;20,21=21
3682

---

[H:15][C:7]1([C:8](=[O:9])[O:3][C@:1]([O:5][C:6]1([H:13])[H:14])([C:4]([H:10])([H:11])[H:12])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@:20]1(OCCC(=O)[O:21]1)[O-:10]>>C[C@@:20](=[O:10])OCCC(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10]1CO[C@@:20]([O:21]C1=O)(C)[O-]>>[H+:11].C[C@:20]1([CH:10](CO1)C(=O)[O-:21])[O-] 10,11=10,20;20,21=21
3682

---

[H:14][C:3]([H:15])([H:16])[C:4](=[O:6])[O:7][C:8]([H:17])([H:18])[C:9]([H:19])([H:20])[C:10](=[O:11])[O-:2].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)OCCC(=O)[O-:10]>>[H:20][O:10]C(=O)CCOC(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C:20](=O)OCCC(=O)[O-:10].[OH3+]>>[CH3-:21].C1CO[C:20](=O)[O:10]C1=O.[OH3+] 10=20;20,21=21
3685

---

[H:14][C:3]([H:15])([H:16])[C:4](=[O:6])[O:7][C:8]([H:17])([H:18])[C:9]([H:19])([H:20])[C:10](=[O:11])[O-:2].[H:1][O+:5]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tpi\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)OCCC(=O)[O-:10]>>[H:20][O:10]C(=O)CCOC(=O)C.[OH2:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][OH2+:21].C[C:11](=[O:10])OCCC(=O)[O-]>>[H:20][O:10][C+:11](C)OCCC(=O)[O-].[OH2:21] 10,11=10,20;20,21=21
3685

---

[H:15][C:7]1([C:8](=[O:9])[O:3][C@@:1]([O:5][C:6]1([H:13])[H:14])([C:4]([H:10])([H:11])[H:12])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t4\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@:20]1(OCCC(=O)[O:21]1)[O-:10]>>C[C@:20](=[O:10])OCCC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@@:22]1(OCCC(=O)[O:23]1)[O-:10]>>[H:20][O:10][C@:22](=[CH2:21])OCCC(=O)[O-:23] 10=20;20,21=21,22;22,23=23
3688

---

[H:15][C:7]1([C:8](=[O:9])[O:3][C@@:1]([O:5][C:6]1([H:13])[H:14])([C:4]([H:10])([H:11])[H:12])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t1\t2')
n_O > σ^*_C-O C[C@@:20]1(OCCC(=O)[O:21]1)[O-:10]>>C[C@:20](=[O:10])OCCC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-C C[C@@:21]1([O:20]CCC(=O)O1)[O-:10]>>C[C@@-:21]1OC(=O)CC[O:20][O:10]1 10=20;20,21=21
3688

---

[H:15][C:7]1([C:8](=[O:9])[O:3][C@@:1]([O:5][C:6]1([H:13])[H:14])([C:4]([H:10])([H:11])[H:12])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2; 7\tsigma\t6\t2')
n_O > σ^*_C-O C[C@@:20]1(OCCC(=O)[O:21]1)[O-:10]>>C[C@:20](=[O:10])OCCC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C C[C@@]1(O[CH2:23][CH2:22][C:21](=[O:20])O1)[O-:10]>>C[C@@]1(O[C:21](=[CH2:22])[O:20][O:10]1)O[CH2-:23] 10=20;20,21=21,22;22,23=23
3688

---

[H:15][C:7]1([C:8](=[O:9])[O:3][C@@:1]([O:5][C:6]1([H:13])[H:14])([C:4]([H:10])([H:11])[H:12])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('15\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@:20]1(OCCC(=O)[O:21]1)[O-:10]>>C[C@:20](=[O:10])OCCC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11]1CO[C@:20]([O:21]C1=O)(C)[O-]>>[H:10][C@:20](C)([O-])OC[CH+:11]C(=O)[O-:21] 10,11=10,20;20,21=21
3688

---

[H:10015][C:10007]1([C:10008](=[O:10009])[O:10003][C@@:10001]([O:10005][C:10006]1([H:10013])[H:10014])([C:10004]([H:10010])([H:10011])[H:10012])[O-:10002])[H:10016].[H:15][C:7]1([C:8](=[O:9])[O:3][C@@:1]([O:5][C:6]1([H:13])[H:14])([C:4]([H:10])([H:11])[H:12])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@]1(OCCC(=O)O1)[O-].C[C@@:20]1(OCCC(=O)[O:21]1)[O-:10]>>C[C@:20](=[O:10])OCCC(=O)[O-:21].C[C@@]1(OCCC(=O)O1)[O-] 10=20;20,21=21
σ_O-C > σ^*_C-O C[C@@:11]1(OCCC(=O)[O:10]1)[O-].C[C@@:20]1(OCCC(=O)[O:21]1)[O-]>>C[C@@+:11]([O-])OCCC(=O)[O:10][C@:20](C)([O-])OCCC(=O)[O-:21] 10,11=10,20;20,21=21
3690

---

[H:12][C:3]([H:13])([H:14])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t8\t2; 1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCC[O-:10].[Na+]>>CC(=O)O[C:20]1(CCC[O:10]1)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CC[O-:10])[C:22](=[O:23])OC(=O)C.[Na+]>>[H:20][O:10]CC[CH:21]=[C:22]([O-:23])OC(=O)C.[Na+] 10=20;20,21=21,22;22,23=23
3691

---

[H:12][C:3]([H:13])([H:14])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCC[O-:10].[Na+]>>CC(=O)O[C:20]1(CCC[O:10]1)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)OC(=O)C[CH2:21][CH2:20][O-:10].[Na+]>>CC(=O)OC(=O)C[CH2-:21].[CH2:20]=[O:10].[Na+] 10=20;20,21=21
3691

---

[H:12][C:3]([H:13])([H:14])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t3\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCC[O-:10].[Na+]>>CC(=O)O[C:20]1(CCC[O:10]1)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)OC(=O)CCC[O-:10].[Na+]>>[H:20][O:10]CCCC(=O)OC(=O)[CH2-:21].[Na+] 10=20;20,21=21
3691

---

[H:12][C:3]([H:13])([H:14])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t10\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCC[O-:10].[Na+]>>CC(=O)O[C:20]1(CCC[O:10]1)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CCC(=O)OC(=O)C)[O-:10].[Na+]>>[H:20][O:10][CH-:21]CCC(=O)OC(=O)C.[Na+] 10=20;20,21=21
3691

---

[H:12][C:3]([H:13])([H:14])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tpi\t4\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCC[O-:10].[Na+]>>CC(=O)O[C:20]1(CCC[O:10]1)[O-:21].[Na+] 10=20;20,21=21
π_O=C > π^*_C=O C[C:11](=[O:10])O[C:20](=[O:21])CCC[O-].[Na+]>>C[C+:11]1[O:10][C:20](O1)(CCC[O-])[O-:21].[Na+] 10,11=10,20;20,21=21
3691

---

[H:12][C:3]([H:13])([H:14])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCC[O-:10].[Na+]>>CC(=O)O[C:20]1(CCC[O:10]1)[O-:21].[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O CC(=O)O[C:20](=[O:21])C[CH2:11][CH2:10][O-].[Na+]>>CC(=O)O[C:20](C[CH2+:11])([CH2:10][O-])[O-:21].[Na+] 10,11=10,20;20,21=21
3691

---

[H:10012][C:10003]([H:10013])([H:10014])[C:10004](=[O:10006])[O:10007][C:10001](=[O:10002])[C:10008]([H:10015])([H:10016])[C:10009]([H:10017])([H:10018])[C:10010]([H:10019])([H:10020])[O-:10005].[H:12][C:3]([H:13])([H:14])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[O-:5].[Na+:11]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)OC(=O)CCC[O-].CC(=O)O[C:20](=[O:21])CCC[O-:10].[Na+]>>CC(=O)OC(=O)CCC[O-].CC(=O)O[C:20]1(CCC[O:10]1)[O-:21].[Na+] 10=20;20,21=21
n_O > π^*_C=O CC(=O)OC(=[O:10])CCC[O-].CC(=O)O[C:20](=[O:21])CCC[O-].[Na+]>>CC(=O)OC(=[O+:10][C:20](CCC[O-])([O-:21])OC(=O)C)CCC[O-].[Na+] 10=20;20,21=21
3693

---

[H:16][C:8]1([C:7]([C@:1]([O:10][C:9]1([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])([H:14])[H:15])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20]1(CCCO1)[O-:10]>>CC(=O)[O-:21].C1C[C@:20](=[O:10])OC1 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][C:11](=O)[O:21][C@:20]1(CCCO1)[O-]>>[CH3:10][C@@:20]1(CCCO1)[O-].[C+:11](=O)[O-:21] 10,11=10,20;20,21=21
3694

---

[H:16][C:8]1([C:7]([C@:1]([O:10][C:9]1([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])([H:14])[H:15])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20]1(CCCO1)[O-:10]>>CC(=O)[O-:21].C1C[C@:20](=[O:10])OC1 10=20;20,21=21
σ_C-C > σ^*_C-O CC(=O)[O:21][C@:20]1([CH2:11][CH2:10]CO1)[O-]>>CC(=O)[O-:21].[CH2+:11][C@:20]1([CH2:10]CO1)[O-] 10,11=10,20;20,21=21
3694

---

[H:10016][C:10008]1([C:10007]([C@:10001]([O:10010][C:10009]1([H:10018])[H:10019])([O-:10002])[O:10003][C:10005](=[O:10006])[C:10004]([H:10011])([H:10012])[H:10013])([H:10014])[H:10015])[H:10017].[H:16][C:8]1([C:7]([C@:1]([O:10][C:9]1([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])([H:14])[H:15])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)O[C@]1(CCCO1)[O-].CC(=O)[O:21][C@:20]1(CCCO1)[O-:10]>>CC(=O)[O-:21].CC(=O)O[C@]1(CCCO1)[O-].C1C[C@:20](=[O:10])OC1 10=20;20,21=21
n_O > σ^*_C-O CC(=O)[O:10][C@]1(CCCO1)[O-].CC(=O)[O:21][C@:20]1(CCCO1)[O-]>>CC(=O)[O-:21].CC(=O)[O+:10]([C@]1(CCCO1)[O-])[C@@:20]2(CCCO2)[O-] 10=20;20,21=21
3696

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '5\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH2+:20].CC(=O)[O-:10]>>[H-:21].CC(=O)[O:10][OH2+:20] 10=20;20,21=21
3697

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tpi\t4\t2; 3\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])[O-:10].[OH3+]>>[H-:23].[CH2:22]=[C:21]1[O:20][O:10]1.[OH3+] 10=20;20,21=21,22;22,23=23
3697

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].C[C:11](=O)[O-:10]>>[H:20][O-:10].C[C+:11]=O.[OH2:21] 10,11=10,20;20,21=21
3697

---

[H:16][C:8]1([C:7]([C@@:1]([O:10][C:9]1([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])([H:14])[H:15])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t7\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20]1(CCCO1)[O-:10]>>CC(=O)[O-:21].C1C[C@@:20](=[O:10])OC1 10=20;20,21=21
n_O > σ^*_C-C CC(=O)O[C@@:20]1([CH2:21]CCO1)[O-:10]>>CC(=O)O[C@:20](=[O:10])OCC[CH2-:21] 10=20;20,21=21
3700

---

[H:16][C:8]1([C:7]([C@@:1]([O:10][C:9]1([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])([H:14])[H:15])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20]1(CCCO1)[O-:10]>>CC(=O)[O-:21].C1C[C@@:20](=[O:10])OC1 10=20;20,21=21
n_O > σ^*_C-C CC(=O)O[C@@]1(C[CH2:21][CH2:20]O1)[O-:10]>>CC(=O)O[C@@]1(O[CH2:20][O:10]1)C[CH2-:21] 10=20;20,21=21
3700

---

[H:16][C:8]1([C:7]([C@@:1]([O:10][C:9]1([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])([H:14])[H:15])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20]1(CCCO1)[O-:10]>>CC(=O)[O-:21].C1C[C@@:20](=[O:10])OC1 10=20;20,21=21
n_O > σ^*_O-C CC(=O)O[C@@]1(CC[CH2:21][O:20]1)[O-:10]>>CC(=O)O[C@@]1([O:20][O:10]1)CC[CH2-:21] 10=20;20,21=21
3700

---

[H:10016][C:10008]1([C:10007]([C@@:10001]([O:10010][C:10009]1([H:10018])[H:10019])([O-:10002])[O:10003][C:10005](=[O:10006])[C:10004]([H:10011])([H:10012])[H:10013])([H:10014])[H:10015])[H:10017].[H:16][C:8]1([C:7]([C@@:1]([O:10][C:9]1([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])([H:14])[H:15])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10006\tpi\t10005\t2; 10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)O[C@@]1(CCCO1)[O-].CC(=O)[O:21][C@@:20]1(CCCO1)[O-:10]>>CC(=O)[O-:21].CC(=O)O[C@@]1(CCCO1)[O-].C1C[C@@:20](=[O:10])OC1 10=20;20,21=21
n_O > π_O=C > σ^*_C-O C[C:11](=[O:10])[O:12][C@@]1(CCCO1)[O-].CC(=O)[O:21][C@@:20]1(CCCO1)[O-]>>CC(=O)[O-:21].C[C:11](=[O+:12][C@@]1(CCCO1)[O-])[O:10][C@:20]2(CCCO2)[O-] 10,11=10,20;12=11;20,21=21
3702

---

[H:13][C:3]([H:14])([H:15])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C:11]([H:22])([H:23])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCCC[O-:10].[Na+]>>CC(=O)O[C:20]1(CCCC[O:10]1)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C:21](=O)OC(=O)CCCC[O-:10].[Na+]>>[CH3:20][O:10]CCCCC(=O)O[C-:21]=O.[Na+] 10=20;20,21=21
3703

---

[H:13][C:3]([H:14])([H:15])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C:11]([H:22])([H:23])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t1\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCCC[O-:10].[Na+]>>CC(=O)O[C:20]1(CCCC[O:10]1)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_O-C CC(=O)[O:20][C:21](=O)CCCC[O-:10].[Na+]>>CC(=O)[O:20][O:10]CCCC[C-:21]=O.[Na+] 10=20;20,21=21
3703

---

[H:13][C:3]([H:14])([H:15])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C:11]([H:22])([H:23])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t10\t2; 9\tsigma\t8\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCCC[O-:10].[Na+]>>CC(=O)O[C:20]1(CCCC[O:10]1)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH2:23]C(=O)OC(=O)C)C[O-:10].[Na+]>>[H:20][O:10]C[CH:21]=[CH2:22].CC(=O)OC(=O)[CH2-:23].[Na+] 10=20;20,21=21,22;22,23=23
3703

---

[H:13][C:3]([H:14])([H:15])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C:11]([H:22])([H:23])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t20\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCCC[O-:10].[Na+]>>CC(=O)O[C:20]1(CCCC[O:10]1)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CCC(=O)OC(=O)C)C[O-:10].[Na+]>>[H-:21].CC(=O)OC(=O)CC[CH:20]1C[O:10]1.[Na+] 10=20;20,21=21
3703

---

[H:13][C:3]([H:14])([H:15])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C:11]([H:22])([H:23])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t16\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCCC[O-:10].[Na+]>>CC(=O)O[C:20]1(CCCC[O:10]1)[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](CCC[O-])[C:20](=[O:21])OC(=O)C.[Na+]>>[H+:11].CC(=O)O[C:20](=[CH:10]CCC[O-])[O-:21].[Na+] 10,11=10,20;20,21=21
3703

---

[H:13][C:3]([H:14])([H:15])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C:11]([H:22])([H:23])[O-:5].[Na+:12]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCCC[O-:10].[Na+]>>CC(=O)O[C:20]1(CCCC[O:10]1)[O-:21].[Na+] 10=20;20,21=21
σ_C-O > π^*_C=O CC(=O)O[C:20](=[O:21])CCC[CH2:10][O-:11].[Na+]>>CC(=O)O[C:20]1(CCC[CH2:10]1)[O-:21].[O:11].[Na+] 10,11=10,20;20,21=21
3703

---

[H:17][C:8]1([C:9]([C:10]([O:11][C@@:1]([C:7]1([H:15])[H:16])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:12])([H:13])[H:14])([H:21])[H:22])([H:19])[H:20])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20]1(CCCCO1)[O-:10]>>CC(=O)[O-:21].C1CCO[C@@:20](=[O:10])C1 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][C:11](=O)[O:21][C@:20]1(CCCCO1)[O-]>>[CH3:10][C@@:20]1(CCCCO1)[O-].[C+:11](=O)[O-:21] 10,11=10,20;20,21=21
3706

---

[H:17][C:8]1([C:9]([C:10]([O:11][C@@:1]([C:7]1([H:15])[H:16])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:12])([H:13])[H:14])([H:21])[H:22])([H:19])[H:20])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20]1(CCCCO1)[O-:10]>>CC(=O)[O-:21].C1CCO[C@@:20](=[O:10])C1 10=20;20,21=21
σ_C-C > σ^*_C-O CC(=O)[O:21][C@:20]1(C[CH2:10][CH2:11]CO1)[O-]>>CC(=O)[O-:21].[CH2+:11]CO[C@:20]1(C[CH2:10]1)[O-] 10,11=10,20;20,21=21
3706

---

[H:10017][C:10008]1([C:10009]([C:10010]([O:10011][C@@:10001]([C:10007]1([H:10015])[H:10016])([O-:10002])[O:10003][C:10005](=[O:10006])[C:10004]([H:10012])([H:10013])[H:10014])([H:10021])[H:10022])([H:10019])[H:10020])[H:10018].[H:17][C:8]1([C:9]([C:10]([O:11][C@@:1]([C:7]1([H:15])[H:16])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:12])([H:13])[H:14])([H:21])[H:22])([H:19])[H:20])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)O[C@]1(CCCCO1)[O-].CC(=O)[O:21][C@:20]1(CCCCO1)[O-:10]>>CC(=O)[O-:21].CC(=O)O[C@]1(CCCCO1)[O-].C1CCO[C@@:20](=[O:10])C1 10=20;20,21=21
σ_C-O > σ^*_C-O CC(=O)O[C@:10]1(CCCCO1)[O-:11].CC(=O)[O:21][C@:20]1(CCCCO1)[O-]>>CC(=O)[O-:21].CC(=O)O[C@@:10]1(CCCCO1)[C@@:20]2(CCCCO2)[O-].[O:11] 10,11=10,20;20,21=21
3708

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('9\tsigma\t3\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C(=O)[O-].[H:20][OH2+:21]>>[H:10][H:20].[CH2+:11]C(=O)[O-].[OH2:21] 10,11=10,20;20,21=21
3709

---

[H:17][C:8]1([C:9]([C:10]([O:11][C@:1]([C:7]1([H:15])[H:16])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:12])([H:13])[H:14])([H:21])[H:22])([H:19])[H:20])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20]1(CCCCO1)[O-:10]>>CC(=O)[O-:21].C1CCO[C@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_C-O C[C:20](=O)[O:21][C@@]1(CCCCO1)[O-:10]>>C[C:20](=O)[O:10][C@]1(CCCCO1)[O-:21] 10=20;20,21=21
3712

---

[H:17][C:8]1([C:9]([C:10]([O:11][C@:1]([C:7]1([H:15])[H:16])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:12])([H:13])[H:14])([H:21])[H:22])([H:19])[H:20])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20]1(CCCCO1)[O-:10]>>CC(=O)[O-:21].C1CCO[C@:20](=[O:10])C1 10=20;20,21=21
σ_C-C > σ^*_C-O CC(=O)[O:21][C@@:20]1([CH2:11][CH2:10]CCO1)[O-]>>CC(=O)[O-:21].[CH2+:11][C@@:20]1([CH2:10]CCO1)[O-] 10,11=10,20;20,21=21
3712

---

[H:10017][C:10008]1([C:10009]([C:10010]([O:10011][C@:10001]([C:10007]1([H:10015])[H:10016])([O-:10002])[O:10003][C:10005](=[O:10006])[C:10004]([H:10012])([H:10013])[H:10014])([H:10021])[H:10022])([H:10019])[H:10020])[H:10018].[H:17][C:8]1([C:9]([C:10]([O:11][C@:1]([C:7]1([H:15])[H:16])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:12])([H:13])[H:14])([H:21])[H:22])([H:19])[H:20])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10006\tpi\t10005\t2; 10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)O[C@@]1(CCCCO1)[O-].CC(=O)[O:21][C@@:20]1(CCCCO1)[O-:10]>>CC(=O)[O-:21].CC(=O)O[C@@]1(CCCCO1)[O-].C1CCO[C@:20](=[O:10])C1 10=20;20,21=21
n_O > π_O=C > σ^*_C-O C[C:11](=[O:10])[O:12][C@@]1(CCCCO1)[O-].CC(=O)[O:21][C@@:20]1(CCCCO1)[O-]>>CC(=O)[O-:21].C[C:11](=[O+:12][C@@]1(CCCCO1)[O-])[O:10][C@:20]2(CCCCO2)[O-] 10,11=10,20;12=11;20,21=21
3714

---

[H:7][C@:4]1([C@:6]([18O:5]1)([C:9]([H:21])([H:22])[H:23])[C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[H:15])[C:8]([H:18])([H:19])[H:20].[H:24][C:10]([H:25])([H:26])[C:11]([H:27])([H:28])[O-:1].[Na+:12]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@]1([C@H:20]([18O:21]1)C)C.CC[O-:10].[Na+]>>CC[C@@](C)([C@H:20](C)[O:10]CC)[18O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:21][C@:20]1([C@H]([18O]1)C)C.CC[O-:10].[Na+]>>C[CH2-:21].CC[O:10][C@@:20]1([C@H]([18O]1)C)C.[Na+] 10=20;20,21=21
3715

---

[H:7][C@:4]1([C@:6]([18O:5]1)([C:9]([H:21])([H:22])[H:23])[C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[H:15])[C:8]([H:18])([H:19])[H:20].[H:24][C:10]([H:25])([H:26])[C:11]([H:27])([H:28])[O-:1].[Na+:12]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '21\tsigma\t9\t2; 6\tsigma\t4\t2')
n_O > σ^*_C-O CC[C@]1([C@H:20]([18O:21]1)C)C.CC[O-:10].[Na+]>>CC[C@@](C)([C@H:20](C)[O:10]CC)[18O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]1([C@H:23]([18O]1)C)CC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC[C@@:22](=[CH2:21])[18O][C@H-:23]C.[Na+] 10=20;20,21=21,22;22,23=23
3715

---

[H:7][C@:4]1([C@:6]([18O:5]1)([C:9]([H:21])([H:22])[H:23])[C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[H:15])[C:8]([H:18])([H:19])[H:20].[H:24][C:10]([H:25])([H:26])[C:11]([H:27])([H:28])[O-:1].[Na+:12]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > σ^*_C-O CC[C@]1([C@H:20]([18O:21]1)C)C.CC[O-:10].[Na+]>>CC[C@@](C)([C@H:20](C)[O:10]CC)[18O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_O-C CC[C@:21]1([C@H]([18O:20]1)C)C.CC[O-:10].[Na+]>>CC[C@@-:21](C)[C@@H](C)[18O:20][O:10]CC.[Na+] 10=20;20,21=21
3715

---

[H:7][C@:4]1([C@:6]([18O:5]1)([C:9]([H:21])([H:22])[H:23])[C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[H:15])[C:8]([H:18])([H:19])[H:20].[H:24][C:10]([H:25])([H:26])[C:11]([H:27])([H:28])[O-:1].[Na+:12]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t27\t2')
n_O > σ^*_C-O CC[C@]1([C@H:20]([18O:21]1)C)C.CC[O-:10].[Na+]>>CC[C@@](C)([C@H:20](C)[O:10]CC)[18O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)[O-:10].CC[C@]1([C@H]([18O]1)C)C.[Na+]>>[H-:21].CC[C@]1([C@H]([18O]1)C)C.C[CH:20]=[O:10].[Na+] 10=20;20,21=21
3715

---

[H:7][C@:4]1([C@:6]([18O:5]1)([C:9]([H:21])([H:22])[H:23])[C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[H:15])[C:8]([H:18])([H:19])[H:20].[H:24][C:10]([H:25])([H:26])[C:11]([H:27])([H:28])[O-:1].[Na+:12]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsigma\t11\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CC[C@]1([C@H:20]([18O:21]1)C)C.CC[O-:10].[Na+]>>CC[C@@](C)([C@H:20](C)[O:10]CC)[18O-:21].[Na+] 10=20;20,21=21
σ_C-C > σ^*_C-O CC[C@]1([C@H:20]([18O:21]1)C)C.[CH3:10][CH2:11][O-].[Na+]>>CC[C@@](C)([C@H:20](C)[CH3:10])[18O-:21].[CH2+:11][O-].[Na+] 10,11=10,20;20,21=21
3715

---

[H:7][C@:4]1([C@:6]([18O:5]1)([C:9]([H:21])([H:22])[H:23])[C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[H:15])[C:8]([H:18])([H:19])[H:20].[H:24][C:10]([H:25])([H:26])[C:11]([H:27])([H:28])[O-:1].[Na+:12]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('11\tsigma\t1\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CC[C@]1([C@H:20]([18O:21]1)C)C.CC[O-:10].[Na+]>>CC[C@@](C)([C@H:20](C)[O:10]CC)[18O-:21].[Na+] 10=20;20,21=21
σ_C-O > σ^*_C-O CC[C@]1([C@H:20]([18O:21]1)C)C.C[CH2:10][O-:11].[Na+]>>C[CH2:10][C@@H:20](C)[C@](C)(CC)[18O-:21].[O:11].[Na+] 10,11=10,20;20,21=21
3715

---

[H:10007][C@:10004]1([C@:10006]([18O:10005]1)([C:10009]([H:10021])([H:10022])[H:10023])[C:10003]([H:10016])([H:10017])[C:10002]([H:10013])([H:10014])[H:10015])[C:10008]([H:10018])([H:10019])[H:10020].[H:7][C@:4]1([C@:6]([18O:5]1)([C:9]([H:21])([H:22])[H:23])[C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[H:15])[C:8]([H:18])([H:19])[H:20].[H:24][C:10]([H:25])([H:26])[C:11]([H:27])([H:28])[O-:1].[Na+:12]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10008\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CC[C@]1([C@H]([18O]1)C)C.CC[C@]1([C@H:20]([18O:21]1)C)C.CC[O-:10].[Na+]>>CC[C@]1([C@H]([18O]1)C)C.CC[C@@](C)([C@H:20](C)[O:10]CC)[18O-:21].[Na+] 10=20;20,21=21
σ_C-C > σ^*_C-O CC[C@]1([C@H:10]([18O]1)[CH3:11])C.CC[C@]1([C@H:20]([18O:21]1)C)C.CC[O-].[Na+]>>[CH3+:11].CC[C@]1([C@H:10]([18O]1)[C@@H:20](C)[C@](C)(CC)[18O-:21])C.CC[O-].[Na+] 10,11=10,20;20,21=21
3717

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[C@@:6]([C:7]([H:21])([H:22])[H:23])([C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[O:11][C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[H:31])[18O-:2].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@H](C)OCC)[18O-:10]>>[H:20][18O:10][C@@](C)(CC)[C@H](C)OCC.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@@:21](C)([C@H:20](C)OCC)[18O-:10].[OH3+]>>CC[C@@-:21](C)[18O:10][C@@H:20](C)OCC.[OH3+] 10=20;20,21=21
3718

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[C@@:6]([C:7]([H:21])([H:22])[H:23])([C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[O:11][C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[H:31])[18O-:2].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '12\tsigma\t27\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@H](C)OCC)[18O-:10]>>[H:20][18O:10][C@@](C)(CC)[C@H](C)OCC.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O[C@@H](C)[C@](C)(CC)[18O-:10].[OH3+]>>[H-:21].CC[C@]1([C@@H](O[CH:20]([18O:10]1)C)C)C.[OH3+] 10=20;20,21=21
3718

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[C@@:6]([C:7]([H:21])([H:22])[H:23])([C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[O:11][C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[H:31])[18O-:2].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('11\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@H](C)OCC)[18O-:10]>>[H:20][18O:10][C@@](C)(CC)[C@H](C)OCC.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@H](C)[O:10]CC)[18O-]>>[H:20][O+:10](CC)[C@@H](C)[C@](C)(CC)[18O-].[OH2:21] 10=20;20,21=21
3718

---

[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[C@@:6]([C:7]([H:21])([H:22])[H:23])([C@:8]([H:9])([C:10]([H:24])([H:25])[H:26])[O:11][C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[H:31])[18O-:2].[H:1][O+:5]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('12\tsigma\t11\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@H](C)OCC)[18O-:10]>>[H:20][18O:10][C@@](C)(CC)[C@H](C)OCC.[OH2:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@H](C)[O:11][CH2:10]C)[18O-]>>[H:20][CH2:10]C.CC[C@@](C)([C@H](C)[O+:11])[18O-].[OH2:21] 10,11=10,20;20,21=21
3718

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O:5][S:6](=[O:7])(=[O:8])[C:9]([H:20])([H:21])[H:22].[H:23][C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[O-:1].[Na+:12]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tpi\t7\t2')
n_O > σ^*_C-O CC[CH2:20][O:21]S(=O)(=O)C.CC[O-:10].[Na+]>>CC[CH2:20][O:10]CC.CS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
n_O > π^*_S=O CCCO[S:20](=[O:21])(=O)C.CC[O-:10].[Na+]>>CCCO[S:20](=O)(C)([O-:21])[O:10]CC.[Na+] 10=20;20,21=21
3721

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O:5][S:6](=[O:7])(=[O:8])[C:9]([H:20])([H:21])[H:22].[H:23][C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[O-:1].[Na+:12]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('11\tsigma\t26\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CC[CH2:20][O:21]S(=O)(=O)C.CC[O-:10].[Na+]>>CC[CH2:20][O:10]CC.CS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C)[O-].CC[CH2:20][O:21]S(=O)(=O)C.[Na+]>>[H+:11].CC[CH2:20][CH:10](C)[O-].CS(=O)(=O)[O-:21].[Na+] 10,11=10,20;20,21=21
3721

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[Br:5].[H:19][C:8]([H:20])([H:21])[C:9]([H:22])([H:23])[O-:1].[Na+:10]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_C-Br CC[C@H:20](C)[Br:21].CC[O-:10].[Na+]>>CC[C@@H:20](C)[O:10]CC.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@H](C)Br.[CH3:20][CH2:21][O-:10].[Na+]>>CC[C@H](C)Br.[CH3:20][O:10][CH2-:21].[Na+] 10=20;20,21=21
3724

---

[H:10011][C:10002]([H:10012])([H:10013])[C:10003]([H:10014])([H:10015])[C@:10004]([H:10006])([C:10007]([H:10016])([H:10017])[H:10018])[Br:10005].[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[Br:5].[H:19][C:8]([H:20])([H:21])[C:9]([H:22])([H:23])[O-:1].[Na+:10]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[C@H](C)Br.CC[C@H:20](C)[Br:21].CC[O-:10].[Na+]>>CC[C@@H:20](C)[O:10]CC.CC[C@H](C)Br.[Na+].[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Br C[CH2:11][C@H:10](C)Br.CC[C@H:20](C)[Br:21].CC[O-].[Na+]>>C[CH2+:11].CC[C@@H:20](C)[C@H:10](C)Br.CC[O-].[Na+].[Br-:21] 10,11=10,20;20,21=21
3726

---

[H:13][C:6]([H:14])([H:15])[C:3]([H:2])([H:12])[C@:4]([H:7])([C:8]([H:16])([H:17])[H:18])[Br:5].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:1].[Na+:11]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '16\tsigma\t8\t2; 4\tsigma\t7\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:21]=[C@@H:22]C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@@:22]([H:23])(CC)Br.CC[O-:10].[Na+]>>[H-:23].[H:20][O:10]CC.CC[C@:22](=[CH2:21])Br.[Na+] 10=20;20,21=21,22;22,23=23
3727

---

[H:13][C:6]([H:14])([H:15])[C:3]([H:2])([H:12])[C@:4]([H:7])([C:8]([H:16])([H:17])[H:18])[Br:5].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:1].[Na+:11]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\ts\tNone\t0')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:21]=[C@@H:22]C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > p_Na CC[C@H](C)Br.CC[O-:10].[Na+:20]>>CC[C@H](C)Br.CC[O:10][Na:20] 10=20
3727

---

[H:13][C:6]([H:14])([H:15])[C:3]([H:2])([H:12])[C@:4]([H:7])([C:8]([H:16])([H:17])[H:18])[Br:5].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:1].[Na+:11]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsigma\t10\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:21]=[C@@H:22]C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C@H:22](C)[Br:23].C[CH2:11][O-:10].[Na+]>>[H:20][O-:10].C[CH2+:11].C[CH:21]=[C@@H:22]C.[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3727

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[C@:4]([H:6])([C:7]([H:18])([C:8]([H:19])([H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[Br:5].[H:25][C:10]([H:26])([H:27])[C:11]([H:28])([H:29])[O-:1].[Na+:12]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '28\tsigma\t11\t2; 10\tsigma\t25\t2')
n_O > σ^*_C-Br CC[C@H:20](C(C)C)[Br:21].CC[O-:10].[Na+]>>CC[C@@H:20](C(C)C)[O:10]CC.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].CC[C@H](C(C)C)Br.[Na+]>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].CC[C@H](C(C)C)Br.[Na+] 10=20;20,21=21,22;22,23=23
3733

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[C@:4]([H:6])([C:7]([H:18])([C:8]([H:19])([H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[Br:5].[H:25][C:10]([H:26])([H:27])[C:11]([H:28])([H:29])[O-:1].[Na+:12]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t28\t2')
n_O > σ^*_C-Br CC[C@H:20](C(C)C)[Br:21].CC[O-:10].[Na+]>>CC[C@@H:20](C(C)C)[O:10]CC.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)[O-:10].CC[C@H](C(C)C)Br.[Na+]>>[H-:21].CC[C@H](C(C)C)Br.C[CH:20]=[O:10].[Na+] 10=20;20,21=21
3733

---

[H:22][C:10]([H:23])([H:24])[C:9]([H:20])([H:21])[C@:4]([H:8])([C:3]([H:2])([C:6]([H:14])([H:15])[H:16])[C:7]([H:17])([H:18])[H:19])[Br:5].[H:25][C:11]([H:26])([H:27])[C:12]([H:28])([H:29])[O-:1].[Na+:13]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@@H:22](CC)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC[C@@H:22]=[C:21](C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C:21](C)(C)[C@@H](CC)Br.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC[C@H]([C-:21](C)C)Br.[Na+] 10=20;20,21=21
3736

---

[H:22][C:10]([H:23])([H:24])[C:9]([H:20])([H:21])[C@:4]([H:8])([C:3]([H:2])([C:6]([H:14])([H:15])[H:16])[C:7]([H:17])([H:18])[H:19])[Br:5].[H:25][C:11]([H:26])([H:27])[C:12]([H:28])([H:29])[O-:1].[Na+:13]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t4\t2; 3\tsigma\t2\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@@H:22](CC)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC[C@@H:22]=[C:21](C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][C:22](C)(C)[C@@:21]([H:20])(CC)Br.CC[O-:10].[Na+]>>[H-:23].[H:20][O:10]CC.CC[C@:21](=[C:22](C)C)Br.[Na+] 10=20;20,21=21,22;22,23=23
3736

---

[H:22][C:10]([H:23])([H:24])[C:9]([H:20])([H:21])[C@:4]([H:8])([C:3]([H:2])([C:6]([H:14])([H:15])[H:16])[C:7]([H:17])([H:18])[H:19])[Br:5].[H:25][C:11]([H:26])([H:27])[C:12]([H:28])([H:29])[O-:1].[Na+:13]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '14\tsigma\t6\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@@H:22](CC)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC[C@@H:22]=[C:21](C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH:22](C)[C@@H:23](CC)Br.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC[C@@H-:23]Br.C[CH:22]=[CH2:21].[Na+] 10=20;20,21=21,22;22,23=23
3736

---

[H:22][C:10]([H:23])([H:24])[C:9]([H:20])([H:21])[C@:4]([H:8])([C:3]([H:2])([C:6]([H:14])([H:15])[H:16])[C:7]([H:17])([H:18])[H:19])[Br:5].[H:25][C:11]([H:26])([H:27])[C:12]([H:28])([H:29])[O-:1].[Na+:13]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('9\tsigma\t10\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@@H:22](CC)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC[C@@H:22]=[C:21](C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@@H:22]([CH2:10][CH3:11])[Br:23].CC[O-].[Na+]>>[H:20][CH2:10][C@@H:22]=[C:21](C)C.[CH3+:11].CC[O-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3736

---

[H:25][C:10]([H:26])([H:27])[C:9]([H:23])([H:24])[C@@:4]([C:8]([H:20])([H:21])[H:22])([C:3]([H:2])([C:6]([H:14])([H:15])[H:16])[C:7]([H:17])([H:18])[H:19])[Br:5].[H:28][C:11]([H:29])([H:30])[C:12]([H:31])([H:32])[O-:1].[Na+:13]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '12\tsigma\t31\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@:22](C)(CC)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC[C@@:22](=[C:21](C)C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C)[O-:10].CC[C@@](C)(C(C)C)Br.[Na+]>>[H-:21].CC[C@@](C)(C(C)C)Br.C[CH:20]=[O:10].[Na+] 10=20;20,21=21
3742

---

[H:22][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:21])[H:20])[C:3]([H:2])([H:19])[C@@:4]([C:12]([H:25])([H:26])[H:27])([C:13]([H:28])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[Br:5])[H:24])[H:23].[H:35][C:16]([H:36])([H:37])[C:17]([H:38])([H:39])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '25\tsigma\t12\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccccc1)[C@@:22](C)(C(C)C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C@:22](=[CH:21]c1ccccc1)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH2:21][C@:22](Cc1ccccc1)(C(C)C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C@@:22](=[CH2:21])Cc1ccccc1.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
3745

---

[H:22][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:21])[H:20])[C:3]([H:2])([H:19])[C@@:4]([C:12]([H:25])([H:26])[H:27])([C:13]([H:28])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[Br:5])[H:24])[H:23].[H:35][C:16]([H:36])([H:37])[C:17]([H:38])([H:39])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('16\tsigma\t17\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccccc1)[C@@:22](C)(C(C)C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C@:22](=[CH:21]c1ccccc1)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccccc1)[C@@:22](C)(C(C)C)[Br:23].[CH3:10][CH2:11][O-].[Na+]>>[H:20][CH3:10].CC(C)[C@:22](=[CH:21]c1ccccc1)C.[CH2+:11][O-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3745

---

[H:22][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:21])[H:20])[C:3]([H:2])([H:19])[C@@:4]([C:12]([H:25])([H:26])[H:27])([C:13]([H:28])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[Br:5])[H:24])[H:23].[H:35][C:16]([H:36])([H:37])[C:17]([H:38])([H:39])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('21\tsigma\t8\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccccc1)[C@@:22](C)(C(C)C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C@:22](=[CH:21]c1ccccc1)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Br [H:10][c:11]1cccc(c1)[CH:21]([H:20])[C@@:22](C)(C(C)C)[Br:23].CC[O-].[Na+]>>[H:10][H:20].CC[O-].CC(C)[C@:22](=[CH:21]c1ccc[c+:11]c1)C.[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3745

---

[H:22][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:21])[H:20])[C:3]([H:2])([H:19])[C@@:4]([C:12]([H:25])([H:26])[H:27])([C:13]([H:28])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[Br:5])[H:24])[H:23].[H:35][C:16]([H:36])([H:37])[C:17]([H:38])([H:39])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('25\tsigma\t12\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccccc1)[C@@:22](C)(C(C)C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C@:22](=[CH:21]c1ccccc1)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Br [H:10][CH2:11][C@:22]([CH:21]([H:20])c1ccccc1)(C(C)C)[Br:23].CC[O-].[Na+]>>[H:20][H:10].CC[O-].CC(C)[C@:22](=[CH:21]c1ccccc1)[CH2+:11].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3745

---

[H:17]/[C:6](=[N:7]/[C:8]([H:18])([H:19])[H:20])/[C:3]([H:2])([H:16])[C@@:4]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[H:30])[Br:5].[H:31][C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:1].[Na+:15]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t9\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](/C=N\C)[C@@:22](C)(C(C)C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C@:22](=[CH:21]/C=N\C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](/C=N\C)[C@@:22]([CH3:23])(C(C)C)Br.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH3-:23].CC(C)[C@:22](=[CH:21]/C=N\C)Br.[Na+] 10=20;20,21=21,22;22,23=23
3748

---

[H:17]/[C:6](=[N:7]/[C:8]([H:18])([H:19])[H:20])/[C:3]([H:2])([H:16])[C@@:4]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[H:30])[Br:5].[H:31][C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:1].[Na+:15]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tsigma\t4\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](/C=N\C)[C@@:22](C)(C(C)C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C@:22](=[CH:21]/C=N\C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CC(C)[C@:21]([CH3:20])(C/C=N\C)Br.[Na+]>>CC[O:10][CH3:20].CC(C)[C@-:21](C/C=N\C)Br.[Na+] 10=20;20,21=21
3748

---

[H:17]/[C:6](=[N:7]/[C:8]([H:18])([H:19])[H:20])/[C:3]([H:2])([H:16])[C@@:4]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[H:30])[Br:5].[H:31][C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:1].[Na+:15]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t25\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](/C=N\C)[C@@:22](C)(C(C)C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C@:22](=[CH:21]/C=N\C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C(C)[C@](C)(C/C=N\C)Br.CC[O-:10].[Na+]>>[H-:21].CC[O:10][CH2:20]C(C)[C@](C)(C/C=N\C)Br.[Na+] 10=20;20,21=21
3748

---

[H:17]/[C:6](=[N:7]/[C:8]([H:18])([H:19])[H:20])/[C:3]([H:2])([H:16])[C@@:4]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[H:30])[Br:5].[H:31][C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:1].[Na+:15]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '21\tsigma\t9\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](/C=N\C)[C@@:22](C)(C(C)C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C@:22](=[CH:21]/C=N\C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21][C@](C/C=N\C)(C(C)C)Br.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C@]([CH2-:21])(C/C=N\C)Br.[Na+] 10=20;20,21=21
3748

---

[H:17]/[C:6](=[N:7]/[C:8]([H:18])([H:19])[H:20])/[C:3]([H:2])([H:16])[C@@:4]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[H:30])[Br:5].[H:31][C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:1].[Na+:15]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('8\tsigma\t7\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](/C=N\C)[C@@:22](C)(C(C)C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C@:22](=[CH:21]/C=N\C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-N > σ^*_H-C > σ^*_C-Br [H:20][CH:21](/C=[N:11]\[CH3:10])[C@@:22](C)(C(C)C)[Br:23].CC[O-].[Na+]>>[H:20][CH3:10].CC[O-].CC(C)[C@:22](=[CH:21]C=[N+:11])C.[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3748

---

[H:17]/[C:6](=[N:7]/[C:8]([H:18])([H:19])[H:20])/[C:3]([H:2])([H:16])[C@@:4]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[H:30])[Br:5].[H:31][C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:1].[Na+:15]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('17\tsigma\t6\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](/C=N\C)[C@@:22](C)(C(C)C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C@:22](=[CH:21]/C=N\C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](/[C:11](=N\C)/[H:10])[C@@:22](C)(C(C)C)[Br:23].CC[O-].[Na+]>>[H:10][H:20].CC[O-].CC(C)[C@:22](=[CH:21]/[C+:11]=N\C)C.[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3748

---

[H:10017]/[C:10006](=[N:10007]/[C:10008]([H:10018])([H:10019])[H:10020])/[C:10003]([H:10002])([H:10016])[C@@:10004]([C:10009]([H:10021])([H:10022])[H:10023])([C:10010]([H:10024])([C:10011]([H:10025])([H:10026])[H:10027])[C:10012]([H:10028])([H:10029])[H:10030])[Br:10005].[H:17]/[C:6](=[N:7]/[C:8]([H:18])([H:19])[H:20])/[C:3]([H:2])([H:16])[C@@:4]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[H:30])[Br:5].[H:31][C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:1].[Na+:15]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10002\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](/C=N\C)[C@@:22](C)(C(C)C)[Br:23].CC[O-:10].CC(C)[C@](C)(C/C=N\C)Br.[Na+]>>[H:20][O:10]CC.CC(C)[C@:22](=[CH:21]/C=N\C)C.CC(C)[C@](C)(C/C=N\C)Br.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_N=C > σ^*_H-C > σ^*_C-Br [H:13][CH:12](/[CH:11]=[N:10]\C)[C@@](C)(C(C)C)Br.[H:20][CH:21](/C=N\C)[C@@:22](C)(C(C)C)[Br:23].CC[O-].[Na+]>>[H+:13].[H:20][N:10](C)[CH:11]=[CH:12][C@@](C)(C(C)C)Br.CC[O-].CC(C)[C@:22](=[CH:21]/C=N\C)C.[Na+].[Br-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
3750

---

[H:21][C:8]([H:22])([H:23])[C:7]([H:19])([H:20])[C:4]([C:3]([H:2])([H:14])[H:15])([C:6]([H:16])([H:17])[H:18])[Br:5].[H:24][C:9]([H:25])([H:26])[C:10]([C:11]([H:27])([H:28])[H:29])([C:12]([H:30])([H:31])[H:32])[O-:1].[Na+:13]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '21\tsigma\t8\t2; 7\tsigma\t4\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH2:21][C:22](C)(CC)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC[C:22](=[CH2:21])C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][C:23](C)(C)Br.CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.C[C-:23](C)Br.[CH2:21]=[CH2:22].[Na+] 10=20;20,21=21,22;22,23=23
3751

---

[H:21][C:8]([H:22])([H:23])[C:7]([H:19])([H:20])[C:4]([C:3]([H:2])([H:14])[H:15])([C:6]([H:16])([H:17])[H:18])[Br:5].[H:24][C:9]([H:25])([H:26])[C:10]([C:11]([H:27])([H:28])[H:29])([C:12]([H:30])([H:31])[H:32])[O-:1].[Na+:13]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t21\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH2:21][C:22](C)(CC)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC[C:22](=[CH2:21])C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]CC(C)(C)Br.CC(C)(C)[O-:10].[Na+]>>[H-:21].CC(C)(C)[O:10][CH2:20]CC(C)(C)Br.[Na+] 10=20;20,21=21
3751

---

[H:21][C:6]([H:22])([H:23])[C:3]([H:2])([C:7]([H:24])([H:25])[H:26])[C@@:4]([H:8])([C:9]([H:27])([H:28])[C@@:10]([H:11])([C:12]([H:29])([C:13]([H:30])([H:31])[H:32])[C:14]([H:33])([H:34])[H:35])[Br:15])[Br:5].[H:36][C:16]([H:37])([H:38])[C:17]([C:18]([H:39])([H:40])[H:41])([C:19]([H:42])([H:43])[H:44])[O-:1].[Na+:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@@H:22](C[C@@H](C(C)C)Br)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(C)[C@H](C[C@@H:22]=[C:21](C)C)Br.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C:21](C)(C)[C@@H](C[C@@H](C(C)C)Br)Br.CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(C)[C@H](C[C@H]([C-:21](C)C)Br)Br.[Na+] 10=20;20,21=21
3754

---

[H:21][C:6]([H:22])([H:23])[C:3]([H:2])([C:7]([H:24])([H:25])[H:26])[C@@:4]([H:8])([C:9]([H:27])([H:28])[C@@:10]([H:11])([C:12]([H:29])([C:13]([H:30])([H:31])[H:32])[C:14]([H:33])([H:34])[H:35])[Br:15])[Br:5].[H:36][C:16]([H:37])([H:38])[C:17]([C:18]([H:39])([H:40])[H:41])([C:19]([H:42])([H:43])[H:44])[O-:1].[Na+:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '27\tsigma\t9\t2; 4\tsigma\t8\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@@H:22](C[C@@H](C(C)C)Br)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(C)[C@H](C[C@@H:22]=[C:21](C)C)Br.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]([C@@H](C(C)C)Br)[C@:22]([H:23])(C(C)C)Br.CC(C)(C)[O-:10].[Na+]>>[H-:23].[H:20][O:10]C(C)(C)C.CC(C)[C@H]([CH:21]=[C@:22](C(C)C)Br)Br.[Na+] 10=20;20,21=21,22;22,23=23
3754

---

[H:21][C:6]([H:22])([H:23])[C:3]([H:2])([C:7]([H:24])([H:25])[H:26])[C@@:4]([H:8])([C:9]([H:27])([H:28])[C@@:10]([H:11])([C:12]([H:29])([C:13]([H:30])([H:31])[H:32])[C:14]([H:33])([H:34])[H:35])[Br:15])[Br:5].[H:36][C:16]([H:37])([H:38])[C:17]([C:18]([H:39])([H:40])[H:41])([C:19]([H:42])([H:43])[H:44])[O-:1].[Na+:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tsigma\t4\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@@H:22](C[C@@H](C(C)C)Br)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(C)[C@H](C[C@@H:22]=[C:21](C)C)Br.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC(C)[C@@H:21]([CH2:20][C@@H](C(C)C)Br)Br.CC(C)(C)[O-:10].[Na+]>>CC(C)[C@H-:21]Br.CC(C)[C@H]([CH2:20][O:10]C(C)(C)C)Br.[Na+] 10=20;20,21=21
3754

---

[H:21][C:6]([H:22])([H:23])[C:3]([H:2])([C:7]([H:24])([H:25])[H:26])[C@@:4]([H:8])([C:9]([H:27])([H:28])[C@@:10]([H:11])([C:12]([H:29])([C:13]([H:30])([H:31])[H:32])[C:14]([H:33])([H:34])[H:35])[Br:15])[Br:5].[H:36][C:16]([H:37])([H:38])[C:17]([C:18]([H:39])([H:40])[H:41])([C:19]([H:42])([H:43])[H:44])[O-:1].[Na+:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tsigma\t27\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@@H:22](C[C@@H](C(C)C)Br)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(C)[C@H](C[C@@H:22]=[C:21](C)C)Br.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]([C@H](C(C)C)Br)[C@@H](C(C)C)Br.CC(C)(C)[O-:10].[Na+]>>[H-:21].CC(C)[C@@H]([CH:20]([C@@H](C(C)C)Br)[O:10]C(C)(C)C)Br.[Na+] 10=20;20,21=21
3754

---

[H:21][C:6]([H:22])([H:23])[C:3]([H:2])([C:7]([H:24])([H:25])[H:26])[C@@:4]([H:8])([C:9]([H:27])([H:28])[C@@:10]([H:11])([C:12]([H:29])([C:13]([H:30])([H:31])[H:32])[C:14]([H:33])([H:34])[H:35])[Br:15])[Br:5].[H:36][C:16]([H:37])([H:38])[C:17]([C:18]([H:39])([H:40])[H:41])([C:19]([H:42])([H:43])[H:44])[O-:1].[Na+:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('30\tsigma\t13\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@@H:22](C[C@@H](C(C)C)Br)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(C)[C@H](C[C@@H:22]=[C:21](C)C)Br.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Br [H:10][CH2:11]C(C)[C@H](C[C@H:22]([C:21]([H:20])(C)C)[Br:23])Br.CC(C)(C)[O-].[Na+]>>[H:20][H:10].CC([CH2+:11])[C@H](C[C@@H:22]=[C:21](C)C)Br.CC(C)(C)[O-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3754

---

[H:21][C:6]([H:22])([H:23])[C:3]([H:2])([C:7]([H:24])([H:25])[H:26])[C@@:4]([H:8])([C:9]([H:27])([H:28])[C@@:10]([H:11])([C:12]([H:29])([C:13]([H:30])([H:31])[H:32])[C:14]([H:33])([H:34])[H:35])[Br:15])[Br:5].[H:10036][C:10016]([H:10037])([H:10038])[C:10017]([C:10018]([H:10039])([H:10040])[H:10041])([C:10019]([H:10042])([H:10043])[H:10044])[O-:10001].[H:36][C:16]([H:37])([H:38])[C:17]([C:18]([H:39])([H:40])[H:41])([C:19]([H:42])([H:43])[H:44])[O-:1].[Na+:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10001\tsigma\t10017\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@@H:22](C[C@@H](C(C)C)Br)[Br:23].CC(C)(C)[O-].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(C)[C@H](C[C@@H:22]=[C:21](C)C)Br.CC(C)(C)[O-].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC(C)[C@@H](C[C@@H](C(C)C)Br)Br.C[C:21](C)(C)[O-:20].CC(C)(C)[O-:10].[Na+]>>CC(C)[C@@H](C[C@@H](C(C)C)Br)Br.C[C-:21](C)C.CC(C)(C)[O:10][O-:20].[Na+] 10=20;20,21=21
3755

---

[H:10021][C:10006]([H:10022])([H:10023])[C:10003]([H:10002])([C:10007]([H:10024])([H:10025])[H:10026])[C@@:10004]([H:10008])([C:10009]([H:10027])([H:10028])[C@@:10010]([H:10011])([C:10012]([H:10029])([C:10013]([H:10030])([H:10031])[H:10032])[C:10014]([H:10033])([H:10034])[H:10035])[Br:10015])[Br:10005].[H:21][C:6]([H:22])([H:23])[C:3]([H:2])([C:7]([H:24])([H:25])[H:26])[C@@:4]([H:8])([C:9]([H:27])([H:28])[C@@:10]([H:11])([C:12]([H:29])([C:13]([H:30])([H:31])[H:32])[C:14]([H:33])([H:34])[H:35])[Br:15])[Br:5].[H:36][C:16]([H:37])([H:38])[C:17]([C:18]([H:39])([H:40])[H:41])([C:19]([H:42])([H:43])[H:44])[O-:1].[Na+:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10002\tsigma\t10003\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@@H:22](C[C@@H](C(C)C)Br)[Br:23].CC(C)[C@@H](C[C@@H](C(C)C)Br)Br.CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(C)[C@H](C[C@@H:22]=[C:21](C)C)Br.CC(C)[C@@H](C[C@@H](C(C)C)Br)Br.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Br [H:10][C:11](C)(C)[C@@H](C[C@@H](C(C)C)Br)Br.[H:20][C:21](C)(C)[C@@H:22](C[C@@H](C(C)C)Br)[Br:23].CC(C)(C)[O-].[Na+]>>[H:10][H:20].CC(C)[C@H](C[C@@H:22]=[C:21](C)C)Br.CC(C)[C@H](C[C@H]([C+:11](C)C)Br)Br.CC(C)(C)[O-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3756

---

[H:21][C:6]([H:22])([H:23])[C:3]([H:2])([C:7]([H:24])([H:25])[H:26])[C@@:4]([H:8])([C:9]([H:27])([H:28])[C@@:10]([H:11])([C:12]([H:29])([C:13]([H:30])([H:31])[H:32])[C:14]([H:33])([H:34])[H:35])[Br:15])[Br:5].[H:36][C:16]([H:37])([H:38])[C:17]([C:18]([H:39])([H:40])[H:41])([C:19]([H:42])([H:43])[H:44])[O-:1].[Na+:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t8\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@@H:22](C[C@@H](C(C)C)Br)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(C)[C@H](C[C@@H:22]=[C:21](C)C)Br.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][C@@:20](C[C@@H](C(C)C)Br)(C(C)C)Br.CC(C)(C)[O-:10].[Na+]>>[H-:21].CC(C)[C@H](C[C@:20](C(C)C)([O:10]C(C)(C)C)Br)Br.[Na+] 10=20;20,21=21
3758

---

[H:21][C:6]([H:22])([H:23])[C:3]([H:2])([C:7]([H:24])([H:25])[H:26])[C@@:4]([H:8])([C:9]([H:27])([H:28])[C@@:10]([H:11])([C:12]([H:29])([C:13]([H:30])([H:31])[H:32])[C:14]([H:33])([H:34])[H:35])[Br:15])[Br:5].[H:36][C:16]([H:37])([H:38])[C:17]([C:18]([H:39])([H:40])[H:41])([C:19]([H:42])([H:43])[H:44])[O-:1].[Na+:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@@H:22](C[C@@H](C(C)C)Br)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(C)[C@H](C[C@@H:22]=[C:21](C)C)Br.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-Br CC(C)[C@@H:20](C[C@@H](C(C)C)Br)[Br:21].CC(C)(C)[O-:10].[Na+]>>CC(C)[C@H:20](C[C@@H](C(C)C)Br)[O:10]C(C)(C)C.[Na+].[Br-:21] 10=20;20,21=21
3758

---

[H:21][C:6]([H:22])([H:23])[C:3]([H:2])([C:7]([H:24])([H:25])[H:26])[C@@:4]([H:8])([C:9]([H:27])([H:28])[C@@:10]([H:11])([C:12]([H:29])([C:13]([H:30])([H:31])[H:32])[C:14]([H:33])([H:34])[H:35])[Br:15])[Br:5].[H:36][C:16]([H:37])([H:38])[C:17]([C:18]([H:39])([H:40])[H:41])([C:19]([H:42])([H:43])[H:44])[O-:1].[Na+:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '20\ts\tNone\t0')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@@H:22](C[C@@H](C(C)C)Br)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(C)[C@H](C[C@@H:22]=[C:21](C)C)Br.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > p_Na CC(C)[C@@H](C[C@@H](C(C)C)Br)Br.CC(C)(C)[O-:10].[Na+:20]>>CC(C)[C@@H](C[C@@H](C(C)C)Br)Br.CC(C)(C)[O:10][Na:20] 10=20
3758

---

[H:20][C:6](=[C:7]([C:8]([H:21])([H:22])[H:23])[C:9]([H:24])([H:25])[H:26])[C:3]([H:2])([H:19])[C@@:4]([H:10])([C:11]([H:27])([C:12]([H:28])([H:29])[H:30])[C:13]([H:31])([H:32])[H:33])[Br:5].[H:34][C:14]([H:35])([H:36])[C:15]([C:16]([H:37])([H:38])[H:39])([C:17]([H:40])([H:41])[H:42])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '20\tsigma\t6\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C=C(C)C)[C@@H:22](C(C)C)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(C)[C@@H:22]=[CH:21]C=C(C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21](=C(C)C)[CH2:22][C@@H:23](C(C)C)Br.CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(C)[C@H-:23]Br.CC(=[C:21]=[CH2:22])C.[Na+] 10=20;20,21=21,22;22,23=23
3762

---

[H:20][C:6](=[C:7]([C:8]([H:21])([H:22])[H:23])[C:9]([H:24])([H:25])[H:26])[C:3]([H:2])([H:19])[C@@:4]([H:10])([C:11]([H:27])([C:12]([H:28])([H:29])[H:30])[C:13]([H:31])([H:32])[H:33])[Br:5].[H:34][C:14]([H:35])([H:36])[C:15]([C:16]([H:37])([H:38])[H:39])([C:17]([H:40])([H:41])[H:42])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '24\tsigma\t9\t2; 7\tsigma\t8\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C=C(C)C)[C@@H:22](C(C)C)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(C)[C@@H:22]=[CH:21]C=C(C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=CC[C@@H](C(C)C)Br)[CH3:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.[CH3-:23].CC(C)[C@H](CC=[C:22]=[CH2:21])Br.[Na+] 10=20;20,21=21,22;22,23=23
3762

---

[H:20][C:6](=[C:7]([C:8]([H:21])([H:22])[H:23])[C:9]([H:24])([H:25])[H:26])[C:3]([H:2])([H:19])[C@@:4]([H:10])([C:11]([H:27])([C:12]([H:28])([H:29])[H:30])[C:13]([H:31])([H:32])[H:33])[Br:5].[H:34][C:14]([H:35])([H:36])[C:15]([C:16]([H:37])([H:38])[H:39])([C:17]([H:40])([H:41])[H:42])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t21\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C=C(C)C)[C@@H:22](C(C)C)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(C)[C@@H:22]=[CH:21]C=C(C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C(=CC[C@@H](C(C)C)Br)C.CC(C)(C)[O-:10].[Na+]>>[H-:21].CC(C)[C@H](CC=C(C)[CH2:20][O:10]C(C)(C)C)Br.[Na+] 10=20;20,21=21
3762

---

[H:20][C:6](=[C:7]([C:8]([H:21])([H:22])[H:23])[C:9]([H:24])([H:25])[H:26])[C:3]([H:2])([H:19])[C@@:4]([H:10])([C:11]([H:27])([C:12]([H:28])([H:29])[H:30])[C:13]([H:31])([H:32])[H:33])[Br:5].[H:34][C:14]([H:35])([H:36])[C:15]([C:16]([H:37])([H:38])[H:39])([C:17]([H:40])([H:41])[H:42])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t11\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C=C(C)C)[C@@H:22](C(C)C)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(C)[C@@H:22]=[CH:21]C=C(C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](C=C(C)C)[C@@H:22]([CH:23](C)C)Br.CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.C[CH-:23]C.CC(=C[CH:21]=[C@H:22]Br)C.[Na+] 10=20;20,21=21,22;22,23=23
3762

---

[H:20][C:6](=[C:7]([C:8]([H:21])([H:22])[H:23])[C:9]([H:24])([H:25])[H:26])[C:3]([H:2])([H:19])[C@@:4]([H:10])([C:11]([H:27])([C:12]([H:28])([H:29])[H:30])[C:13]([H:31])([H:32])[H:33])[Br:5].[H:34][C:14]([H:35])([H:36])[C:15]([C:16]([H:37])([H:38])[H:39])([C:17]([H:40])([H:41])[H:42])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '27\tsigma\t11\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C=C(C)C)[C@@H:22](C(C)C)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(C)[C@@H:22]=[CH:21]C=C(C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@H:22](CC=C(C)C)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.C[C:21](=[C@@H:22]CC=C(C)C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
3762

---

[H:20][C:6](=[C:7]([C:8]([H:21])([H:22])[H:23])[C:9]([H:24])([H:25])[H:26])[C:3]([H:2])([H:19])[C@@:4]([H:10])([C:11]([H:27])([C:12]([H:28])([H:29])[H:30])[C:13]([H:31])([H:32])[H:33])[Br:5].[H:34][C:14]([H:35])([H:36])[C:15]([C:16]([H:37])([H:38])[H:39])([C:17]([H:40])([H:41])[H:42])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '28\tsigma\t12\t2; 11\tsigma\t4\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C=C(C)C)[C@@H:22](C(C)C)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(C)[C@@H:22]=[CH:21]C=C(C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH:22](C)[C@H:23](CC=C(C)C)Br.CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.C[CH:22]=[CH2:21].CC(=CC[C@H-:23]Br)C.[Na+] 10=20;20,21=21,22;22,23=23
3762

---

[H:20][C:6](=[C:7]([C:8]([H:21])([H:22])[H:23])[C:9]([H:24])([H:25])[H:26])[C:3]([H:2])([H:19])[C@@:4]([H:10])([C:11]([H:27])([C:12]([H:28])([H:29])[H:30])[C:13]([H:31])([H:32])[H:33])[Br:5].[H:34][C:14]([H:35])([H:36])[C:15]([C:16]([H:37])([H:38])[H:39])([C:17]([H:40])([H:41])[H:42])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '34\tsigma\t14\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C=C(C)C)[C@@H:22](C(C)C)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(C)[C@@H:22]=[CH:21]C=C(C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C(C)(C)[O-:10].CC(C)[C@H](CC=C(C)C)Br.[Na+]>>[H:20][O:10]C(C)(C)[CH2-:21].CC(C)[C@H](CC=C(C)C)Br.[Na+] 10=20;20,21=21
3762

---

[H:20][C:6](=[C:7]([C:8]([H:21])([H:22])[H:23])[C:9]([H:24])([H:25])[H:26])[C:3]([H:2])([H:19])[C@@:4]([H:10])([C:11]([H:27])([C:12]([H:28])([H:29])[H:30])[C:13]([H:31])([H:32])[H:33])[Br:5].[H:34][C:14]([H:35])([H:36])[C:15]([C:16]([H:37])([H:38])[H:39])([C:17]([H:40])([H:41])[H:42])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('7\tpi\t6\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C=C(C)C)[C@@H:22](C(C)C)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC(C)[C@@H:22]=[CH:21]C=C(C)C.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
π_C=C > σ^*_H-C > σ^*_C-Br [H:20][CH:21]([CH:11]=[C:10](C)C)[C@@H:22](C(C)C)[Br:23].CC(C)(C)[O-].[Na+]>>[H:20][C:10](C)(C)[CH+:11][CH:21]=[C@H:22]C(C)C.CC(C)(C)[O-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3762

---

[H:18][C:2]([H:19])([H:20])[C:3]([H:21])([H:22])[C@@:4]([H:6])([C:7]([H:23])([H:24])[H:25])[O:5][S:8](=[O:9])(=[O:10])[C:11]([F:12])([F:13])[F:14].[H:26][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[O-:1].[Na+:17]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '7\tsigma\t23\t2')
n_O > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>CC[C@H:20](C)[O:10]CC.C(F)(F)(F)S(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@H](CC)OS(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>[H-:21].CC[C@@H]([CH2:20][O:10]CC)OS(=O)(=O)C(F)(F)F.[Na+] 10=20;20,21=21
3765

---

[H:18][C:2]([H:19])([H:20])[C:3]([H:21])([H:22])[C@@:4]([H:6])([C:7]([H:23])([H:24])[H:25])[O:5][S:8](=[O:9])(=[O:10])[C:11]([F:12])([F:13])[F:14].[H:26][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[O-:1].[Na+:17]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '29\tsigma\t16\t2; 15\tsigma\t26\t2')
n_O > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>CC[C@H:20](C)[O:10]CC.C(F)(F)(F)S(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].CC[C@@H](C)OS(=O)(=O)C(F)(F)F.[Na+]>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].CC[C@@H](C)OS(=O)(=O)C(F)(F)F.[Na+] 10=20;20,21=21,22;22,23=23
3765

---

[H:18][C:2]([H:19])([H:20])[C:3]([H:21])([H:22])[C@@:4]([H:6])([C:7]([H:23])([H:24])[H:25])[O:5][S:8](=[O:9])(=[O:10])[C:11]([F:12])([F:13])[F:14].[H:26][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[O-:1].[Na+:17]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('16\tsigma\t15\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>CC[C@H:20](C)[O:10]CC.C(F)(F)(F)S(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
σ_C-C > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)C(F)(F)F.[CH3:11][CH2:10][O-].[Na+]>>[CH3+:11].CC[C@H:20](C)[CH2:10][O-].C(F)(F)(F)S(=O)(=O)[O-:21].[Na+] 10,11=10,20;20,21=21
3765

---

[H:18][C:2]([H:19])([H:20])[C:3]([H:21])([H:22])[C@@:4]([H:6])([C:7]([H:23])([H:24])[H:25])[O:5][S:8](=[O:9])(=[O:10])[C:11]([F:12])([F:13])[F:14].[H:26][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[O-:1].[Na+:17]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('18\tsigma\t2\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>CC[C@H:20](C)[O:10]CC.C(F)(F)(F)S(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]C[C@@H:20](C)[O:21]S(=O)(=O)C(F)(F)F.CC[O-].[Na+]>>[H][C@:20]([H:10])(C)C[CH2+:11].CC[O-].C(F)(F)(F)S(=O)(=O)[O-:21].[Na+] 10,11=10,20;20,21=21
3765

---

[H:20][C:6]([H:21])([H:22])[C:3]([H:2])([H:19])[C@@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[O:5][S:9](=[O:10])(=[O:11])[C:12]([F:13])([F:14])[F:15].[H:26][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:21]=[C@H:22]C.C(F)(F)(F)S(=O)(=O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](C)[C@@H](C)OS(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH-:21][C@@H](C)OS(=O)(=O)C(F)(F)F.[Na+] 10=20;20,21=21
3768

---

[H:20][C:6]([H:21])([H:22])[C:3]([H:2])([H:19])[C@@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[O:5][S:9](=[O:10])(=[O:11])[C:12]([F:13])([F:14])[F:15].[H:26][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '7\tsigma\t4\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:21]=[C@H:22]C.C(F)(F)(F)S(=O)(=O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21](C)([CH2:22][CH3:23])OS(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH3-:23].C[C@:21](=[CH2:22])OS(=O)(=O)C(F)(F)F.[Na+] 10=20;20,21=21,22;22,23=23
3768

---

[H:20][C:6]([H:21])([H:22])[C:3]([H:2])([H:19])[C@@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[O:5][S:9](=[O:10])(=[O:11])[C:12]([F:13])([F:14])[F:15].[H:26][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:21]=[C@H:22]C.C(F)(F)(F)S(=O)(=O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>CC[C@H:20](C)[O:10]CC.C(F)(F)(F)S(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
3768

---

[H:20][C:6]([H:21])([H:22])[C:3]([H:2])([H:19])[C@@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[O:5][S:9](=[O:10])(=[O:11])[C:12]([F:13])([F:14])[F:15].[H:26][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '7\tsigma\t4\t2; 5\tsigma\t9\t2')
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:21]=[C@H:22]C.C(F)(F)(F)S(=O)(=O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_O-S [H:20][C@@:21](C)(CC)[O:22][S:23](=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC[C@:21](=[O:22])C.C(F)(F)(F)[S-:23](=O)=O.[Na+] 10=20;20,21=21,22;22,23=23
3768

---

[H:20][C:6]([H:21])([H:22])[C:3]([H:2])([H:19])[C@@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[O:5][S:9](=[O:10])(=[O:11])[C:12]([F:13])([F:14])[F:15].[H:26][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '17\tsigma\t29\t2')
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:21]=[C@H:22]C.C(F)(F)(F)S(=O)(=O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C)[O-:10].CC[C@@H](C)OS(=O)(=O)C(F)(F)F.[Na+]>>[H-:21].CC[C@@H](C)OS(=O)(=O)C(F)(F)F.C[CH:20]=[O:10].[Na+] 10=20;20,21=21
3768

---

[H:20][C:6]([H:21])([H:22])[C:3]([H:2])([H:19])[C@@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[O:5][S:9](=[O:10])(=[O:11])[C:12]([F:13])([F:14])[F:15].[H:26][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '29\tsigma\t17\t2')
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:21]=[C@H:22]C.C(F)(F)(F)S(=O)(=O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](C)[O-:10].CC[C@@H](C)OS(=O)(=O)C(F)(F)F.[Na+]>>[H:20][O:10][CH-:21]C.CC[C@@H](C)OS(=O)(=O)C(F)(F)F.[Na+] 10=20;20,21=21
3768

---

[H:20][C:6]([H:21])([H:22])[C:3]([H:2])([H:19])[C@@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[O:5][S:9](=[O:10])(=[O:11])[C:12]([F:13])([F:14])[F:15].[H:26][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('12\tsigma\t9\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:21]=[C@H:22]C.C(F)(F)(F)S(=O)(=O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-S > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23][S:11](=O)(=O)[C:10](F)(F)F.CC[O-].[Na+]>>[H:20][C:10](F)(F)F.CC[O-].C[CH:21]=[C@H:22]C.[O-:23][S+:11](=O)=O.[Na+] 10,11=10,20;20,21=21,22;22,23=23
3768

---

[H:20][C:6]([H:21])([H:22])[C:3]([H:2])([H:19])[C@@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[O:5][S:9](=[O:10])(=[O:11])[C:12]([F:13])([F:14])[F:15].[H:26][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('17\tsigma\t16\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:21]=[C@H:22]C.C(F)(F)(F)S(=O)(=O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)C(F)(F)F.[CH3:11][CH2:10][O-].[Na+]>>[H:20][CH2:10][O-].[CH3+:11].C[CH:21]=[C@H:22]C.C(F)(F)(F)S(=O)(=O)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3768

---

[H:20][C:6]([H:21])([H:22])[C:3]([H:2])([H:19])[C@@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[O:5][S:9](=[O:10])(=[O:11])[C:12]([F:13])([F:14])[F:15].[H:26][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('26\tsigma\t16\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH:21]=[C@H:22]C.C(F)(F)(F)S(=O)(=O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-O [H:10][CH2:11]C[O-].[H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)C(F)(F)F.[Na+]>>[H:20][H:10].C[CH:21]=[C@H:22]C.[CH2+:11]C[O-].C(F)(F)(F)S(=O)(=O)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3768

---

[H:25][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:24])[H:23])[C@:3]([H:2])([C:6]([H:20])([H:21])[H:22])[C@@:4]([H:13])([C:14]([H:28])([H:29])[H:30])[Br:5])[H:27])[H:26].[H:31][C:15]([H:32])([H:33])[C:16]([C:17]([H:34])([H:35])[H:36])([C:18]([H:37])([H:38])[H:39])[O-:1].[Na+:19]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '20\tsigma\t6\t2; 3\tsigma\t2\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C@:21](C)(c1ccccc1)[C@@H:22](C)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.C[C@@H:22]=[C@@:21](C)c1ccccc1.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@@:22]([H:23])(c1ccccc1)[C@@H](C)Br.CC(C)(C)[O-:10].[Na+]>>[H-:23].[H:20][O:10]C(C)(C)C.C[C@H]([C@@:22](=[CH2:21])c1ccccc1)Br.[Na+] 10=20;20,21=21,22;22,23=23
3771

---

[H:25][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:24])[H:23])[C@:3]([H:2])([C:6]([H:20])([H:21])[H:22])[C@@:4]([H:13])([C:14]([H:28])([H:29])[H:30])[Br:5])[H:27])[H:26].[H:31][C:15]([H:32])([H:33])[C:16]([C:17]([H:34])([H:35])[H:36])([C:18]([H:37])([H:38])[H:39])[O-:1].[Na+:19]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '28\tsigma\t14\t2; 4\tsigma\t3\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C@:21](C)(c1ccccc1)[C@@H:22](C)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.C[C@@H:22]=[C@@:21](C)c1ccccc1.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]([C@@H:23](C)c1ccccc1)Br.CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.C[C@H-:23]c1ccccc1.[CH2:21]=[C@H:22]Br.[Na+] 10=20;20,21=21,22;22,23=23
3771

---

[H:25][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:24])[H:23])[C@:3]([H:2])([C:6]([H:20])([H:21])[H:22])[C@:4]([H:13])([C:14]([H:28])([H:29])[H:30])[Br:5])[H:27])[H:26].[H:31][C:15]([H:32])([H:33])[C:16]([C:17]([H:34])([H:35])[H:36])([C:18]([H:37])([H:38])[H:39])[O-:1].[Na+:19]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '12\tpi\t7\t2; 3\tsigma\t2\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C@:21](C)(c1ccccc1)[C@H:22](C)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.C[C@H:22]=[C@@:21](C)c1ccccc1.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-H [H:23][C@:22](C)([c:21]1[cH:20]cccc1)[C@H](C)Br.CC(C)(C)[O-:10].[Na+]>>[H-:23].C[C@@H]([C@:22](=[c:21]=cc=cc=[cH:20][O:10]C(C)(C)C)C)Br.[Na+] 10=20;20,21=21,22;22,23=23
3774

---

[H:25][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:24])[H:23])[C@:3]([H:2])([C:6]([H:20])([H:21])[H:22])[C@:4]([H:13])([C:14]([H:28])([H:29])[H:30])[Br:5])[H:27])[H:26].[H:31][C:15]([H:32])([H:33])[C:16]([C:17]([H:34])([H:35])[H:36])([C:18]([H:37])([H:38])[H:39])[O-:1].[Na+:19]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 7\tsigma\t8\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C@:21](C)(c1ccccc1)[C@H:22](C)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.C[C@H:22]=[C@@:21](C)c1ccccc1.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][C@:21](C)([c:22]1cccc[cH:23]1)[C@H](C)Br.CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.C[C@@H]([C@:21](=[c:22]1[cH-:23]cccc1)C)Br.[Na+] 10=20;20,21=21,22;22,23=23
3774

---

[H:25][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:24])[H:23])[C@:3]([H:2])([C:6]([H:20])([H:21])[H:22])[C@:4]([H:13])([C:14]([H:28])([H:29])[H:30])[Br:5])[H:27])[H:26].[H:31][C:15]([H:32])([H:33])[C:16]([C:17]([H:34])([H:35])[H:36])([C:18]([H:37])([H:38])[H:39])[O-:1].[Na+:19]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '24\tsigma\t9\t2; 8\tsigma\t7\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C@:21](C)(c1ccccc1)[C@H:22](C)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.C[C@H:22]=[C@@:21](C)c1ccccc1.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)[C@H](C)[C@H](C)Br.CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.C[C@@H]([c-:23]1[cH]cc[c:21][cH:22]1)[C@H](C)Br.[Na+] 10=20;20,21=21,22;22,23=23
3774

---

[H:25][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:24])[H:23])[C@:3]([H:2])([C:6]([H:20])([H:21])[H:22])[C@:4]([H:13])([C:14]([H:28])([H:29])[H:30])[Br:5])[H:27])[H:26].[H:31][C:15]([H:32])([H:33])[C:16]([C:17]([H:34])([H:35])[H:36])([C:18]([H:37])([H:38])[H:39])[O-:1].[Na+:19]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C@:21](C)(c1ccccc1)[C@H:22](C)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.C[C@H:22]=[C@@:21](C)c1ccccc1.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C C[C@@H](c1[cH:20][cH:21]ccc1)[C@H](C)Br.CC(C)(C)[O-:10].[Na+]>>C[C@@H](c1ccc[cH-:21][cH:20]1[O:10]C(C)(C)C)[C@H](C)Br.[Na+] 10=20;20,21=21
3774

---

[H:25][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:24])[H:23])[C@:3]([H:2])([C:6]([H:20])([H:21])[H:22])[C@:4]([H:13])([C:14]([H:28])([H:29])[H:30])[Br:5])[H:27])[H:26].[H:31][C:15]([H:32])([H:33])[C:16]([C:17]([H:34])([H:35])[H:36])([C:18]([H:37])([H:38])[H:39])[O-:1].[Na+:19]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C@:21](C)(c1ccccc1)[C@H:22](C)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.C[C@H:22]=[C@@:21](C)c1ccccc1.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-Br C[C@@H](c1ccccc1)[C@H:20](C)[Br:21].CC(C)(C)[O-:10].[Na+]>>C[C@@H](c1ccccc1)[C@@H:20](C)[O:10]C(C)(C)C.[Na+].[Br-:21] 10=20;20,21=21
3774

---

[H:25][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:24])[H:23])[C@:3]([H:2])([C:6]([H:20])([H:21])[H:22])[C@:4]([H:13])([C:14]([H:28])([H:29])[H:30])[Br:5])[H:27])[H:26].[H:31][C:15]([H:32])([H:33])[C:16]([C:17]([H:34])([H:35])[H:36])([C:18]([H:37])([H:38])[H:39])[O-:1].[Na+:19]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10\tsigma\t9\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C@:21](C)(c1ccccc1)[C@H:22](C)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.C[C@H:22]=[C@@:21](C)c1ccccc1.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > σ^*_C-Br [H:20][C@:21](C)(c1cc[cH:10][cH:11]c1)[C@H:22](C)[Br:23].CC(C)(C)[O-].[Na+]>>[H:20][cH:10]1ccc(c[cH+:11]1)[C@@:21](=[C@@H:22]C)C.CC(C)(C)[O-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3774

---

[H:25][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:24])[H:23])[C@:3]([H:2])([C:6]([H:20])([H:21])[H:22])[C@:4]([H:13])([C:14]([H:28])([H:29])[H:30])[Br:5])[H:27])[H:26].[H:31][C:15]([H:32])([H:33])[C:16]([C:17]([H:34])([H:35])[H:36])([C:18]([H:37])([H:38])[H:39])[O-:1].[Na+:19]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('15\tsigma\t16\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C@:21](C)(c1ccccc1)[C@H:22](C)[Br:23].CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.C[C@H:22]=[C@@:21](C)c1ccccc1.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20][C@:21](C)(c1ccccc1)[C@H:22](C)[Br:23].[CH3:10][C:11](C)(C)[O-].[Na+]>>[H:20][CH3:10].C[C@H:22]=[C@@:21](C)c1ccccc1.C[C+:11](C)[O-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3774

---

[H:10025][c:10010]1[c:10011]([c:10012]([c:10007]([c:10008]([c:10009]1[H:10024])[H:10023])[C@:10003]([H:10002])([C:10006]([H:10020])([H:10021])[H:10022])[C@:10004]([H:10013])([C:10014]([H:10028])([H:10029])[H:10030])[Br:10005])[H:10027])[H:10026].[H:25][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:24])[H:23])[C@:3]([H:2])([C:6]([H:20])([H:21])[H:22])[C@:4]([H:13])([C:14]([H:28])([H:29])[H:30])[Br:5])[H:27])[H:26].[H:31][C:15]([H:32])([H:33])[C:16]([C:17]([H:34])([H:35])[H:36])([C:18]([H:37])([H:38])[H:39])[O-:1].[Na+:19]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10006\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C@:21](C)(c1ccccc1)[C@H:22](C)[Br:23].C[C@@H](c1ccccc1)[C@H](C)Br.CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.C[C@H:22]=[C@@:21](C)c1ccccc1.C[C@@H](c1ccccc1)[C@H](C)Br.[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20][C@:21](C)(c1ccccc1)[C@H:22](C)[Br:23].[CH3:11][C@@H:10](c1ccccc1)[C@H](C)Br.CC(C)(C)[O-].[Na+]>>[H][C@:10]([H:20])(c1ccccc1)[C@H](C)Br.[CH3+:11].C[C@H:22]=[C@@:21](C)c1ccccc1.CC(C)(C)[O-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3776

---

[H:22][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:20])[H:21])([H:2])[C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[H:33])([H:11])[Cl:5])([H:10])[C:12]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:34][C:15]([H:35])([H:36])[C:16]([C:17]([H:37])([H:38])[H:39])([C:18]([H:40])([H:41])[H:42])[O-:1].[Na+:19]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_O > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Na+].[Cl-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C@@:21]1(CCC[C@@H]([C@@H]1Cl)C)CC.CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC[C@-:21]1CCC[C@@H]([C@@H]1Cl)C.[Na+] 10=20;20,21=21
3777

---

[H:22][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:20])[H:21])([H:2])[C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[H:33])([H:11])[Cl:5])([H:10])[C:12]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:34][C:15]([H:35])([H:36])[C:16]([C:17]([H:37])([H:38])[H:39])([C:18]([H:40])([H:41])[H:42])[O-:1].[Na+:19]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Na+].[Cl-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[C@H:20]1CCC[C@@H]([C@@H:21]1Cl)C.CC(C)(C)[O-:10].[Na+]>>CC[C@H:20](CCC[C@H](C)[C@H-:21]Cl)[O:10]C(C)(C)C.[Na+] 10=20;20,21=21
3777

---

[H:22][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:20])[H:21])([H:2])[C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[H:33])([H:11])[Cl:5])([H:10])[C:12]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:34][C:15]([H:35])([H:36])[C:16]([C:17]([H:37])([H:38])[H:39])([C:18]([H:40])([H:41])[H:42])[O-:1].[Na+:19]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t11\t2')
n_O > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Na+].[Cl-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][C@@:20]1([C@H](CCC[C@@H]1CC)C)Cl.CC(C)(C)[O-:10].[Na+]>>[H-:21].CC[C@H]1CCC[C@@H]([C@@:20]1([O:10]C(C)(C)C)Cl)C.[Na+] 10=20;20,21=21
3777

---

[H:22][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:20])[H:21])([H:2])[C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[H:33])([H:11])[Cl:5])([H:10])[C:12]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:34][C:15]([H:35])([H:36])[C:16]([C:17]([H:37])([H:38])[H:39])([C:18]([H:40])([H:41])[H:42])[O-:1].[Na+:19]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Na+].[Cl-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-Cl CC[C@H]1CCC[C@@H]([C@@H:20]1[Cl:21])C.CC(C)(C)[O-:10].[Na+]>>CC[C@H]1CCC[C@@H]([C@H:20]1[O:10]C(C)(C)C)C.[Na+].[Cl-:21] 10=20;20,21=21
3777

---

[H:22][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:20])[H:21])([H:2])[C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[H:33])([H:11])[Cl:5])([H:10])[C:12]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:34][C:15]([H:35])([H:36])[C:16]([C:17]([H:37])([H:38])[H:39])([C:18]([H:40])([H:41])[H:42])[O-:1].[Na+:19]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('9\tsigma\t12\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Na+].[Cl-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H:10]([C@@H:22]1[Cl:23])[CH3:11])CC.CC(C)(C)[O-].[Na+]>>[H][C@:10]1(CCC[C@@:21](=[C@@H:22]1)CC)[H:20].[CH3+:11].CC(C)(C)[O-].[Na+].[Cl-:23] 10,11=10,20;20,21=21,22;22,23=23
3777

---

[H:10022][C:10007]1([C:10008]([C@:10009]([C@:10004]([C@@:10003]([C:10006]1([H:10020])[H:10021])([H:10002])[C:10013]([H:10029])([H:10030])[C:10014]([H:10031])([H:10032])[H:10033])([H:10011])[Cl:10005])([H:10010])[C:10012]([H:10026])([H:10027])[H:10028])([H:10024])[H:10025])[H:10023].[H:22][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:20])[H:21])([H:2])[C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[H:33])([H:11])[Cl:5])([H:10])[C:12]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:34][C:15]([H:35])([H:36])[C:16]([C:17]([H:37])([H:38])[H:39])([C:18]([H:40])([H:41])[H:42])[O-:1].[Na+:19]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10006\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.CC[C@H]1CCC[C@@H]([C@@H]1Cl)C.CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC[C@H]1CCC[C@@H]([C@@H]1Cl)C.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Na+].[Cl-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.CC[C@H:10]1[CH2:11]CC[C@@H]([C@@H]1Cl)C.CC(C)(C)[O-].[Na+]>>[H][C@@:10]([H:20])(CC)[C@H]([C@@H](C)CC[CH2+:11])Cl.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.CC(C)(C)[O-].[Na+].[Cl-:23] 10,11=10,20;20,21=21,22;22,23=23
3779

---

[H:22][C:7]1([C:6]([C@:3]([C@:4]([C@@:9]([C:8]1([H:24])[H:25])([H:10])[C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[H:30])([H:11])[Cl:5])([H:2])[C:14]([H:31])([H:32])[H:33])([H:20])[H:21])[H:23].[H:34][C:15]([H:35])([H:36])[C:16]([C:17]([H:37])([H:38])[H:39])([C:18]([H:40])([H:41])[H:42])[O-:1].[Na+:19]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('9\tsigma\t8\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@H:22]1[Cl:23])CC)C.CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC[C@H]1CCC[C@@:21](=[C@H:22]1)C.[Na+].[Cl-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CC[CH2:11][C@@H:10]([C@H:22]1[Cl:23])CC)C.CC(C)(C)[O-].[Na+]>>[H][C@@:10]([H:20])(CC)[C@@H:22]=[C@@:21](C)CC[CH2+:11].CC(C)(C)[O-].[Na+].[Cl-:23] 10,11=10,20;20,21=21,22;22,23=23
3780

---

[H:22][C:7]1([C:6]([C@:3]([C@:4]([C@@:9]([C:8]1([H:24])[H:25])([H:10])[C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[H:30])([H:11])[Cl:5])([H:2])[C:14]([H:31])([H:32])[H:33])([H:20])[H:21])[H:23].[H:34][C:15]([H:35])([H:36])[C:16]([C:17]([H:37])([H:38])[H:39])([C:18]([H:40])([H:41])[H:42])[O-:1].[Na+:19]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('31\tsigma\t14\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@H:22]1[Cl:23])CC)C.CC(C)(C)[O-:10].[Na+]>>[H:20][O:10]C(C)(C)C.CC[C@H]1CCC[C@@:21](=[C@H:22]1)C.[Na+].[Cl-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Cl [H:10][CH2:11][C@:21]1(CCC[C@@H]([C@H:22]1[Cl:23])CC)[H:20].CC(C)(C)[O-].[Na+]>>[H:20][H:10].CC[C@H]1CCC[C@@:21](=[C@H:22]1)[CH2+:11].CC(C)(C)[O-].[Na+].[Cl-:23] 10,11=10,20;20,21=21,22;22,23=23
3780

---

[H:13][C:6](=[C:3]([H:12])[C:1]([H:10])([H:11])[Li:2])[H:14].[H:18][C:4]1([C@:8]([O:5]1)([H:9])[C:7]([H:15])([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '5\tsigma\t8\t2')
σ_C-Li > σ^*_C-O [Li:11][CH2:10]C=C.C[C@H]1[CH2:20][O:21]1>>[Li+:11].C[C@@H]([CH2:20][CH2:10]C=C)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_O-C [Li:11][CH2:10]C=C.C[C@H:21]1C[O:20]1>>[Li+:11].C[C@@H-:21]C[O:20][CH2:10]C=C 10,11=10,20;20,21=21
3785

---

[H:21][C:10](=[C:9]([H:20])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CCC=C)[O-:10]>>[H:20][O:10][C@@H](C)CCC=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@H](C[CH2:21][CH:20]=C)[O-:10].[OH3+]>>C[C@@H](C[CH2-:21])[O:10][CH:20]=C.[OH3+] 10=20;20,21=21
3788

---

[H:13][C:6](=[C:3]([H:12])[C:1]([H:10])([H:11])[Li:2])[H:14].[H:18][C:4]1([C@:8]([O:5]1)([H:9])[C:7]([H:15])([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('9\tsigma\t8\t2', '4\tsigma\t5\t2')
σ_C-Li > σ^*_C-O [Li:11][CH2:10]C=C.C[C@H]1[CH2:20][O:21]1>>[Li+:11].C[C@@H]([CH2:20][CH2:10]C=C)[O-:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_C-O [H:10][C@@:11]1([CH2:20][O:21]1)C.[Li]CC=C>>[H:10][CH2:20][C@+:11](C)[O-:21].[Li]CC=C 10,11=10,20;20,21=21
3791

---

[H:10013][C:10006](=[C:10003]([H:10012])[C:10001]([H:10010])([H:10011])[Li:10002])[H:10014].[H:13][C:6](=[C:3]([H:12])[C:1]([H:10])([H:11])[Li:2])[H:14].[H:18][C:4]1([C@:8]([O:5]1)([H:9])[C:7]([H:15])([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '10012\tsigma\t10003\t2; 10001\tsigma\t10002\t2')
σ_C-Li > σ^*_C-O [Li]CC=C.[Li:11][CH2:10]C=C.C[C@H]1[CH2:20][O:21]1>>[Li+:11].[Li]CC=C.C[C@@H]([CH2:20][CH2:10]C=C)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_C-Li [H:20][C:21](=C)[CH2:22][Li:23].[Li:11][CH2:10]C=C.C[C@H]1CO1>>[H:20][CH2:10]C=C.[Li-:23].[Li+:11].C[C@H]1CO1.C=[C:21]=[CH2:22] 10,11=10,20;20,21=21,22;22,23=23
3792

---

[H:21][C:10](=[C:9]([H:20])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '16\tsigma\t7\t2; 4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CCC=C)[O-:10]>>[H:20][O:10][C@@H](C)CCC=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](CC=C)[C@H:22]([CH3:23])[O-:10].[OH3+]>>[H:20][O:10][C@H:22]=[CH:21]CC=C.[CH3-:23].[OH3+] 10=20;20,21=21,22;22,23=23
3794

---

[H:21][C:10](=[C:9]([H:20])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10\tpi\t9\t2; 8\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CCC=C)[O-:10]>>[H:20][O:10][C@@H](C)CCC=C.[OH2:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-H [H:23][CH:22](C[C@H](C)[O-:10])[CH:21]=[CH2:20].[OH3+]>>[H-:23].C[C@H]1C[CH:22]=[CH:21][CH2:20][O:10]1.[OH3+] 10=20;20,21=21,22;22,23=23
3794

---

[H:21][C:10](=[C:9]([H:20])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CCC=C)[O-:10]>>[H:20][O:10][C@@H](C)CCC=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](=C)CC[C@H](C)[O-:10].[OH3+]>>[H-:21].C[C@H]1CC[C:20](=C)[O:10]1.[OH3+] 10=20;20,21=21
3794

---

[H:16][C:8](=[C:9]([H:18])[C:1]([H:19])([H:20])[Mg:2][Br:10])[H:17].[H:14][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:11])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '7\tsigma\t6\t2')
σ_C-Mg > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=C[CH2:10][Mg:11]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C [H:20][C@@:21]1(CO1)C.C=C[CH2:10][Mg:11]Br>>[H:20][CH2:10]C=C.C[C@-:21]1CO1.[Mg+:11]Br 10,11=10,20;20,21=21
3797

---

[H:16][C:8](=[C:9]([H:18])[C:1]([H:19])([H:20])[Mg:2][Br:10])[H:17].[H:14][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:11])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '4\tsigma\t6\t2')
σ_C-Mg > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=C[CH2:10][Mg:11]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_C-C C[C@H:21]1[CH2:20]O1.C=C[CH2:10][Mg:11]Br>>C[C@@H-:21]O[CH2:20][CH2:10]C=C.[Mg+:11]Br 10,11=10,20;20,21=21
3797

---

[H:10016][C:10008](=[C:10009]([H:10018])[C:10001]([H:10019])([H:10020])[Mg:10002][Br:10010])[H:10017].[H:16][C:8](=[C:9]([H:18])[C:1]([H:19])([H:20])[Mg:2][Br:10])[H:17].[H:14][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:11])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '10002\tp\tNone\t0')
σ_C-Mg > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=CC[Mg]Br.C=C[CH2:10][Mg:11]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].C=CC[Mg]Br.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > p_Mg C[C@H]1CO1.C=CC[Mg:20]Br.C=C[CH2:10][Mg:11]Br>>C[C@H]1CO1.C=CC[Mg-:20]([CH2:10]C=C)Br.[Mg+:11]Br 10,11=10,20
3798

---

[H:21][C:10](=[C:9]([H:20])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '16\tsigma\t7\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CCC=C)[O-:10]>>[H:20][O:10][C@@H](C)CCC=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH:23]=C)[C@H](C)[O-:10].[OH3+]>>[H:20][O:10][C@@H](C)[CH:21]=[CH2:22].C=[CH-:23].[OH3+] 10=20;20,21=21,22;22,23=23
3800

---

[H:21][C:10](=[C:9]([H:20])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tpi\t10\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CCC=C)[O-:10]>>[H:20][O:10][C@@H](C)CCC=C.[OH2:21] 10=20;20,21=21
n_O > π^*_C=C C[C@@H](CC[CH:20]=[CH2:21])[O-:10].[OH3+]>>C[C@H]1CC[CH:20]([O:10]1)[CH2-:21].[OH3+] 10=20;20,21=21
3800

---

[H:21][C:10](=[C:9]([H:20])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10\tpi\t9\t2; 8\tsigma\t18\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CCC=C)[O-:10]>>[H:20][O:10][C@@H](C)CCC=C.[OH2:21] 10=20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][CH:12](C[C@H](C)[O-])[CH:11]=[CH2:10].[H:20][OH2+:21]>>[H+:13].[H:20][CH2:10][CH:11]=[CH:12]C[C@H](C)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
3800

---

[H:16][C:8](=[C:9]([H:18])[C:1]([H:19])([H:20])[Mg:2][Br:10])[H:17].[H:14][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:11])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '14\tsigma\t4\t2; 6\tsigma\t3\t2')
σ_C-Mg > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=C[CH2:10][Mg:11]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[C@@H:22](O1)[CH3:23].C=C[CH2:10][Mg:11]Br>>[H:20][CH2:10]C=C.[CH3-:23].[CH:21]1=[C@H:22]O1.[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
3803

---

[H:16][C:8](=[C:9]([H:18])[C:1]([H:19])([H:20])[Mg:2][Br:10])[H:17].[H:14][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:11])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '9\tpi\t8\t2')
σ_C-Mg > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=C[CH2:10][Mg:11]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > π^*_C=C C[C@H]1CO1.[CH2:21]=[CH:20][CH2:10][Mg:11]Br>>C[C@H]1CO1.[CH2-:21][CH:20]=[CH2:10].[Mg+:11]Br 10,11=10,20;20,21=21
3803

---

[H:16][C:8](=[C:9]([H:18])[C:1]([H:19])([H:20])[Mg:2][Br:10])[H:17].[H:14][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:11])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t9\t2', '4\tsigma\t5\t2')
σ_C-Mg > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=C[CH2:10][Mg:11]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=[CH:11][CH2:10][Mg]Br>>C[C@@H]([CH2:20][CH2:10][Mg]Br)[O-:21].C=[CH+:11] 10,11=10,20;20,21=21
3803

---

[H:16][C:8](=[C:9]([H:18])[C:1]([H:19])([H:20])[Mg:2][Br:10])[H:17].[H:10014][C:10004]1([C@:10006]([O:10005]1)([H:10007])[C:10003]([H:10011])([H:10012])[H:10013])[H:10015].[H:14][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:11])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10005\t2', '4\tsigma\t5\t2')
σ_C-Mg > σ^*_C-O C[C@H]1CO1.C[C@H]1[CH2:20][O:21]1.C=C[CH2:10][Mg:11]Br>>C[C@H]1CO1.C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-O > σ^*_C-O C[C@H]1[CH2:10][O:11]1.C[C@H]1[CH2:20][O:21]1.C=CC[Mg]Br>>C[C@@H]([CH2:20][CH2:10][C@H](C)[O+:11])[O-:21].C=CC[Mg]Br 10,11=10,20;20,21=21
3805

---

[H:21][C:10](=[C:9]([H:20])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tsigma\t4\t2; 7\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CCC=C)[O-:10]>>[H:20][O:10][C@@H](C)CCC=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](C)([CH2:22][CH2:23]C=C)[O-:10].[OH3+]>>[H:20][O:10][C@:21](=[CH2:22])C.[CH2-:23]C=C.[OH3+] 10=20;20,21=21,22;22,23=23
3806

---

[H:21][C:10](=[C:9]([H:20])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '7\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CCC=C)[O-:10]>>[H:20][O:10][C@@H](C)CCC=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CC=C)[C@H](C)[O-:10].[OH3+]>>[H-:21].C[C@H]1[CH:20]([O:10]1)CC=C.[OH3+] 10=20;20,21=21
3806

---

[H:21][C:10](=[C:9]([H:20])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '21\tsigma\t10\t2; 9\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CCC=C)[O-:10]>>[H:20][O:10][C@@H](C)CCC=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]=[C:22]([H:23])CC[C@H](C)[O-:10].[OH3+]>>[H-:23].[H:20][O:10][C@@H](C)CC[C:22]#[CH:21].[OH3+] 10=20;20,21=21,22;22,23=23
3806

---

[H:21][C:10](=[C:9]([H:20])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10\tpi\t9\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CCC=C)[O-:10]>>[H:20][O:10][C@@H](C)CCC=C.[OH2:21] 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][OH2+:21].C[C@@H](CC[CH:11]=[CH2:10])[O-]>>[H:20][CH2:10][CH+:11]CC[C@H](C)[O-].[OH2:21] 10,11=10,20;20,21=21
3806

---

[H:22][C:10](=[C:9]([H:21])[C:1]([H:19])([H:20])[Cu:2]([Li:3])[C:6]([H:14])([H:15])[C:7](=[C:8]([H:17])[H:18])[H:16])[H:23].[H:27][C:4]1([C@:12]([O:5]1)([H:13])[C:11]([H:24])([H:25])[H:26])[H:28]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '6\tsigma\t7\t2')
σ_C-Cu > σ^*_C-O [Li][Cu:11]([CH2:10]C=C)CC=C.C[C@H]1[CH2:20][O:21]1>>[Li][Cu+:11]CC=C.C[C@@H]([CH2:20][CH2:10]C=C)[O-:21] 10,11=10,20;20,21=21
σ_C-Cu > σ^*_C-C [Li][Cu:11]([CH2:10]C=C)[CH2:20][CH:21]=C.C[C@H]1CO1>>[Li][Cu+:11][CH2:20][CH2:10]C=C.C[C@H]1CO1.C=[CH-:21] 10,11=10,20;20,21=21
3809

---

[H:22][C:10](=[C:9]([H:21])[C:1]([H:19])([H:20])[Cu:2]([Li:3])[C:6]([H:14])([H:15])[C:7](=[C:8]([H:17])[H:18])[H:16])[H:23].[H:27][C:4]1([C@:12]([O:5]1)([H:13])[C:11]([H:24])([H:25])[H:26])[H:28]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '12\tsigma\t4\t2')
σ_C-Cu > σ^*_C-O [Li][Cu:11]([CH2:10]C=C)CC=C.C[C@H]1[CH2:20][O:21]1>>[Li][Cu+:11]CC=C.C[C@@H]([CH2:20][CH2:10]C=C)[O-:21] 10,11=10,20;20,21=21
σ_C-Cu > σ^*_C-C [Li][Cu:11]([CH2:10]C=C)CC=C.C[C@H:20]1[CH2:21]O1>>[Li][Cu+:11]CC=C.C[C@H:20]([CH2:10]C=C)O[CH2-:21] 10,11=10,20;20,21=21
3809

---

[H:22][C:10](=[C:9]([H:21])[C:1]([H:19])([H:20])[Cu:2]([Li:3])[C:6]([H:14])([H:15])[C:7](=[C:8]([H:17])[H:18])[H:16])[H:23].[H:27][C:4]1([C@:12]([O:5]1)([H:13])[C:11]([H:24])([H:25])[H:26])[H:28]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '13\tsigma\t12\t2')
σ_C-Cu > σ^*_C-O [Li][Cu:11]([CH2:10]C=C)CC=C.C[C@H]1[CH2:20][O:21]1>>[Li][Cu+:11]CC=C.C[C@@H]([CH2:20][CH2:10]C=C)[O-:21] 10,11=10,20;20,21=21
σ_C-Cu > σ^*_H-C [H:20][C@@:21]1(CO1)C.[Li][Cu:11]([CH2:10]C=C)CC=C>>[H:20][CH2:10]C=C.[Li][Cu+:11]CC=C.C[C@-:21]1CO1 10,11=10,20;20,21=21
3809

---

[H:21][C:10](=[C:9]([H:20])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CCC=C)[O-:10]>>[H:20][O:10][C@@H](C)CCC=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@:20](C)(CCC=C)[O-:10].[OH3+]>>[H-:21].C[C@:20](=[O:10])CCC=C.[OH3+] 10=20;20,21=21
3812

---

[H:22][C:10](=[C:9]([H:21])[C:1]([H:19])([H:20])[Cu:2]([Li:3])[C:6]([H:14])([H:15])[C:7](=[C:8]([H:17])[H:18])[H:16])[H:23].[H:27][C:4]1([C@:12]([O:5]1)([H:13])[C:11]([H:24])([H:25])[H:26])[H:28]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '16\tsigma\t7\t2; 6\tsigma\t14\t2')
σ_C-Cu > σ^*_C-O [Li][Cu:11]([CH2:10]C=C)CC=C.C[C@H]1[CH2:20][O:21]1>>[Li][Cu+:11]CC=C.C[C@@H]([CH2:20][CH2:10]C=C)[O-:21] 10,11=10,20;20,21=21
σ_C-Cu > σ^*_H-C > σ^*_C-H [H:23][CH:22]([C:21](=C)[H:20])[Cu:11]([Li])[CH2:10]C=C.C[C@H]1CO1>>[H-:23].[H:20][CH2:10]C=C.[Li][Cu+:11][CH:22]=[C:21]=C.C[C@H]1CO1 10,11=10,20;20,21=21,22;22,23=23
3815

---

[H:22][C:10](=[C:9]([H:21])[C:1]([H:19])([H:20])[Cu:2]([Li:3])[C:6]([H:14])([H:15])[C:7](=[C:8]([H:17])[H:18])[H:16])[H:23].[H:27][C:4]1([C@:12]([O:5]1)([H:13])[C:11]([H:24])([H:25])[H:26])[H:28]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '13\tsigma\t12\t2')
σ_C-Cu > σ^*_C-O [Li][Cu:11]([CH2:10]C=C)CC=C.C[C@H]1[CH2:20][O:21]1>>[Li][Cu+:11]CC=C.C[C@@H]([CH2:20][CH2:10]C=C)[O-:21] 10,11=10,20;20,21=21
σ_C-Cu > σ^*_H-C [H:20][C@@:21]1(CO1)C.[Li][Cu:11]([CH2:10]C=C)CC=C>>[H:20][CH2:10]C=C.[Li][Cu+:11]CC=C.C[C@-:21]1CO1 10,11=10,20;20,21=21
3815

---

[H:22][C:10](=[C:9]([H:21])[C:1]([H:19])([H:20])[Cu:2]([Li:3])[C:6]([H:14])([H:15])[C:7](=[C:8]([H:17])[H:18])[H:16])[H:23].[H:27][C:4]1([C@:12]([O:5]1)([H:13])[C:11]([H:24])([H:25])[H:26])[H:28]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('8\tpi\t7\t2; 6\tsigma\t14\t2', '4\tsigma\t5\t2')
σ_C-Cu > σ^*_C-O [Li][Cu:11]([CH2:10]C=C)CC=C.C[C@H]1[CH2:20][O:21]1>>[Li][Cu+:11]CC=C.C[C@@H]([CH2:20][CH2:10]C=C)[O-:21] 10,11=10,20;20,21=21
σ_C-H > π_C=C > σ^*_C-O [H:13][CH:12]([CH:11]=[CH2:10])[Cu]([Li])CC=C.C[C@H]1[CH2:20][O:21]1>>[H+:13].[Li][Cu](CC=C)[CH:12]=[CH:11][CH2:10][CH2:20][C@H](C)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
3815

---

[H:22][C:10](=[C:9]([H:21])[C:1]([H:19])([H:20])[Cu:2]([Li:3])[C:6]([H:14])([H:15])[C:7](=[C:8]([H:17])[H:18])[H:16])[H:23].[H:10027][C:10004]1([C@:10012]([O:10005]1)([H:10013])[C:10011]([H:10024])([H:10025])[H:10026])[H:10028].[H:27][C:4]1([C@:12]([O:5]1)([H:13])[C:11]([H:24])([H:25])[H:26])[H:28]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10012\t2', '4\tsigma\t5\t2')
σ_C-Cu > σ^*_C-O [Li][Cu:11]([CH2:10]C=C)CC=C.C[C@H]1CO1.C[C@H]1[CH2:20][O:21]1>>[Li][Cu+:11]CC=C.C[C@H]1CO1.C[C@@H]([CH2:20][CH2:10]C=C)[O-:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_C-O [Li][Cu](CC=C)CC=C.C[C@H:11]1[CH2:10]O1.C[C@H]1[CH2:20][O:21]1>>[Li][Cu](CC=C)CC=C.C[C@@H+:11]O[CH2:10][CH2:20][C@H](C)[O-:21] 10,11=10,20;20,21=21
3817

---

[H:22][C:10](=[C:9]([H:21])[C:1]([H:19])([H:20])[Cu:2]([Li:3])[C:6]([H:14])([H:15])[C:7](=[C:8]([H:17])[H:18])[H:16])[H:23].[H:10027][C:10004]1([C@:10012]([O:10005]1)([H:10013])[C:10011]([H:10024])([H:10025])[H:10026])[H:10028].[H:27][C:4]1([C@:12]([O:5]1)([H:13])[C:11]([H:24])([H:25])[H:26])[H:28]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '4\tsigma\t5\t2')
σ_C-Cu > σ^*_C-O [Li][Cu:11]([CH2:10]C=C)CC=C.C[C@H]1CO1.C[C@H]1[CH2:20][O:21]1>>[Li][Cu+:11]CC=C.C[C@H]1CO1.C[C@@H]([CH2:20][CH2:10]C=C)[O-:21] 10,11=10,20;20,21=21
n_O > σ^*_C-O [Li][Cu](CC=C)CC=C.C[C@H]1C[O:10]1.C[C@H]1[CH2:20][O:21]1>>[Li][Cu](CC=C)CC=C.C[C@H]1C[O+:10]1[CH2:20][C@H](C)[O-:21] 10=20;20,21=21
3817

---

[H:22][C:10](=[C:9]([H:21])[C:1]([H:19])([H:20])[Cu:2]([Li:3])[C:6]([H:14])([H:15])[C:7](=[C:8]([H:17])[H:18])[H:16])[H:23].[H:27][C:4]1([C@:12]([O:5]1)([H:13])[C:11]([H:24])([H:25])[H:26])[H:28]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '27\tsigma\t4\t2; 12\tsigma\t13\t2')
σ_C-Cu > σ^*_C-O [Li][Cu:11]([CH2:10]C=C)CC=C.C[C@H]1[CH2:20][O:21]1>>[Li][Cu+:11]CC=C.C[C@@H]([CH2:20][CH2:10]C=C)[O-:21] 10,11=10,20;20,21=21
σ_C-Cu > σ^*_H-C > σ^*_C-H [H:20][CH:21]1[C@:22](O1)([H:23])C.[Li][Cu:11]([CH2:10]C=C)CC=C>>[H-:23].[H:20][CH2:10]C=C.[Li][Cu+:11]CC=C.C[C@:22]1=[CH:21]O1 10,11=10,20;20,21=21,22;22,23=23
3819

---

[H:22][C:10](=[C:9]([H:21])[C:1]([H:19])([H:20])[Cu:2]([Li:3])[C:6]([H:14])([H:15])[C:7](=[C:8]([H:17])[H:18])[H:16])[H:23].[H:27][C:4]1([C@:12]([O:5]1)([H:13])[C:11]([H:24])([H:25])[H:26])[H:28]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '21\tsigma\t9\t2')
σ_C-Cu > σ^*_C-O [Li][Cu:11]([CH2:10]C=C)CC=C.C[C@H]1[CH2:20][O:21]1>>[Li][Cu+:11]CC=C.C[C@@H]([CH2:20][CH2:10]C=C)[O-:21] 10,11=10,20;20,21=21
σ_C-Cu > σ^*_H-C [H:20][C:21](=C)[CH2:10][Cu:11]([Li])CC=C.C[C@H]1CO1>>[H:20][CH2:10][C-:21]=C.[Li][Cu+:11]CC=C.C[C@H]1CO1 10,11=10,20;20,21=21
3819

---

[H:22][C:10](=[C:9]([H:21])[C:1]([H:19])([H:20])[Cu:2]([Li:3])[C:6]([H:14])([H:15])[C:7](=[C:8]([H:17])[H:18])[H:16])[H:23].[H:10027][C:10004]1([C@:10012]([O:10005]1)([H:10013])[C:10011]([H:10024])([H:10025])[H:10026])[H:10028].[H:27][C:4]1([C@:12]([O:5]1)([H:13])[C:11]([H:24])([H:25])[H:26])[H:28]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10005\t2', '4\tsigma\t5\t2')
σ_C-Cu > σ^*_C-O [Li][Cu:11]([CH2:10]C=C)CC=C.C[C@H]1CO1.C[C@H]1[CH2:20][O:21]1>>[Li][Cu+:11]CC=C.C[C@H]1CO1.C[C@@H]([CH2:20][CH2:10]C=C)[O-:21] 10,11=10,20;20,21=21
σ_C-O > σ^*_C-O [Li][Cu](CC=C)CC=C.C[C@H]1[CH2:10][O:11]1.C[C@H]1[CH2:20][O:21]1>>[Li][Cu](CC=C)CC=C.C[C@@H]([CH2:20][CH2:10][C@H](C)[O+:11])[O-:21] 10,11=10,20;20,21=21
3821

---

[H:21][C:10](=[C:9]([H:20])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tsigma\t2\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CCC=C)[O-:10]>>[H:20][O:10][C@@H](C)CCC=C.[OH2:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH2+:21].C[C@@H:10](CCC=C)[O-:11]>>[H][C@@:10]([H:20])(C)CCC=C.[OH2:21].[O:11] 10,11=10,20;20,21=21
3823

---

[H:21][C:10](=[C:9]([H:20])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('18\tsigma\t8\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CCC=C)[O-:10]>>[H:20][O:10][C@@H](C)CCC=C.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C[C@H](C)[O-])C=C.[H:20][OH2+:21]>>[H:10][H:20].C[C@@H](C[CH+:11]C=C)[O-].[OH2:21] 10,11=10,20;20,21=21
3823

---

[H:22][C:10](=[C:9]([H:21])[C:1]([H:19])([H:20])[Cu:2]([Li:3])[C:6]([H:14])([H:15])[C:7](=[C:8]([H:17])[H:18])[H:16])[H:23].[H:27][C:4]1([C@:12]([O:5]1)([H:13])[C:11]([H:24])([H:25])[H:26])[H:28]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '8\tpi\t7\t2; 6\tsigma\t14\t2')
σ_C-Cu > σ^*_C-O [Li][Cu:11]([CH2:10]C=C)CC=C.C[C@H]1[CH2:20][O:21]1>>[Li][Cu+:11]CC=C.C[C@@H]([CH2:20][CH2:10]C=C)[O-:21] 10,11=10,20;20,21=21
σ_C-Cu > π^*_C=C > σ^*_C-H [H:23][CH:22]([CH:21]=[CH2:20])[Cu:11]([Li])[CH2:10]C=C.C[C@H]1CO1>>[H-:23].[Li][Cu+:11][CH:22]=[CH:21][CH2:20][CH2:10]C=C.C[C@H]1CO1 10,11=10,20;20,21=21,22;22,23=23
3826

---

[H:22][C:10](=[C:9]([H:21])[C:1]([H:19])([H:20])[Cu:2]([Li:3])[C:6]([H:14])([H:15])[C:7](=[C:8]([H:17])[H:18])[H:16])[H:23].[H:27][C:4]1([C@:12]([O:5]1)([H:13])[C:11]([H:24])([H:25])[H:26])[H:28]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('2\tsigma\t3\t2', '4\tsigma\t5\t2')
σ_C-Cu > σ^*_C-O [Li][Cu:11]([CH2:10]C=C)CC=C.C[C@H]1[CH2:20][O:21]1>>[Li][Cu+:11]CC=C.C[C@@H]([CH2:20][CH2:10]C=C)[O-:21] 10,11=10,20;20,21=21
σ_Cu-Li > σ^*_C-O [Li:11][Cu:10](CC=C)CC=C.C[C@H]1[CH2:20][O:21]1>>[Li+:11].C[C@@H]([CH2:20][Cu:10](CC=C)CC=C)[O-:21] 10,11=10,20;20,21=21
3826

---

[H:10022][C:10010](=[C:10009]([H:10021])[C:10001]([H:10019])([H:10020])[Cu:10002]([Li:10003])[C:10006]([H:10014])([H:10015])[C:10007](=[C:10008]([H:10017])[H:10018])[H:10016])[H:10023].[H:22][C:10](=[C:9]([H:21])[C:1]([H:19])([H:20])[Cu:2]([Li:3])[C:6]([H:14])([H:15])[C:7](=[C:8]([H:17])[H:18])[H:16])[H:23].[H:27][C:4]1([C@:12]([O:5]1)([H:13])[C:11]([H:24])([H:25])[H:26])[H:28]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '10021\tsigma\t10009\t2; 10001\tsigma\t10002\t2')
σ_C-Cu > σ^*_C-O [Li][Cu](CC=C)CC=C.[Li][Cu:11]([CH2:10]C=C)CC=C.C[C@H]1[CH2:20][O:21]1>>[Li][Cu+:11]CC=C.[Li][Cu](CC=C)CC=C.C[C@@H]([CH2:20][CH2:10]C=C)[O-:21] 10,11=10,20;20,21=21
σ_C-Cu > σ^*_H-C > σ^*_C-Cu [H:20][C:21](=C)[CH2:22][Cu:23]([Li])CC=C.[Li][Cu:11]([CH2:10]C=C)CC=C.C[C@H]1CO1>>[H:20][CH2:10]C=C.[Li][Cu-:23]CC=C.[Li][Cu+:11]CC=C.C[C@H]1CO1.C=[C:21]=[CH2:22] 10,11=10,20;20,21=21,22;22,23=23
3827

---

[H:10022][C:10010](=[C:10009]([H:10021])[C:10001]([H:10019])([H:10020])[Cu:10002]([Li:10003])[C:10006]([H:10014])([H:10015])[C:10007](=[C:10008]([H:10017])[H:10018])[H:10016])[H:10023].[H:22][C:10](=[C:9]([H:21])[C:1]([H:19])([H:20])[Cu:2]([Li:3])[C:6]([H:14])([H:15])[C:7](=[C:8]([H:17])[H:18])[H:16])[H:23].[H:27][C:4]1([C@:12]([O:5]1)([H:13])[C:11]([H:24])([H:25])[H:26])[H:28]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '10002\tsigma\t10001\t2')
σ_C-Cu > σ^*_C-O [Li][Cu](CC=C)CC=C.[Li][Cu:11]([CH2:10]C=C)CC=C.C[C@H]1[CH2:20][O:21]1>>[Li][Cu+:11]CC=C.[Li][Cu](CC=C)CC=C.C[C@@H]([CH2:20][CH2:10]C=C)[O-:21] 10,11=10,20;20,21=21
σ_C-Cu > σ^*_Cu-C [Li][Cu:20]([CH2:21]C=C)CC=C.[Li][Cu:11]([CH2:10]C=C)CC=C.C[C@H]1CO1>>[Li][Cu+:11]CC=C.[Li][Cu:20](CC=C)[CH2:10]C=C.C[C@H]1CO1.[CH2-:21]C=C 10,11=10,20;20,21=21
3827

---

[H:28][C:12](=[C:11]([H:27])[C:1]([H:25])([H:26])[Cu:2]([C:10]([H:23])([H:24])[C:9](=[C:8]([H:20])[H:21])[H:22])[Mg:13][Br:14])[H:29].[H:18][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:15])([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '8\tsigma\t20\t2')
σ_C-Cu > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=C[CH2:10][Cu:11](CC=C)[Mg]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].C=CC[Cu+:11][Mg]Br 10,11=10,20;20,21=21
σ_C-Cu > σ^*_C-H [H:21][CH:20]=CC[Cu:11]([CH2:10]C=C)[Mg]Br.C[C@H]1CO1>>[H-:21].C[C@H]1CO1.C=C[CH2:10][CH:20]=CC[Cu+:11][Mg]Br 10,11=10,20;20,21=21
3829

---

[H:28][C:12](=[C:11]([H:27])[C:1]([H:25])([H:26])[Cu:2]([C:10]([H:23])([H:24])[C:9](=[C:8]([H:20])[H:21])[H:22])[Mg:13][Br:14])[H:29].[H:18][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:15])([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '9\tsigma\t22\t2')
σ_C-Cu > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=C[CH2:10][Cu:11](CC=C)[Mg]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].C=CC[Cu+:11][Mg]Br 10,11=10,20;20,21=21
σ_C-Cu > σ^*_C-H [H:21][C:20](=C)C[Cu:11]([CH2:10]C=C)[Mg]Br.C[C@H]1CO1>>[H-:21].C[C@H]1CO1.C=C[CH2:10][C:20](=C)C[Cu+:11][Mg]Br 10,11=10,20;20,21=21
3829

---

[H:28][C:12](=[C:11]([H:27])[C:1]([H:25])([H:26])[Cu:2]([C:10]([H:23])([H:24])[C:9](=[C:8]([H:20])[H:21])[H:22])[Mg:13][Br:14])[H:29].[H:18][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:15])([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '15\tsigma\t3\t2')
σ_C-Cu > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=C[CH2:10][Cu:11](CC=C)[Mg]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].C=CC[Cu+:11][Mg]Br 10,11=10,20;20,21=21
σ_C-Cu > σ^*_H-C [H:20][CH2:21][C@H]1CO1.C=C[CH2:10][Cu:11](CC=C)[Mg]Br>>[H:20][CH2:10]C=C.[CH2-:21][C@H]1CO1.C=CC[Cu+:11][Mg]Br 10,11=10,20;20,21=21
3829

---

[H:28][C:12](=[C:11]([H:27])[C:1]([H:25])([H:26])[Cu:2]([C:10]([H:23])([H:24])[C:9](=[C:8]([H:20])[H:21])[H:22])[Mg:13][Br:14])[H:29].[H:18][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:15])([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('6\tsigma\t3\t2', '4\tsigma\t5\t2')
σ_C-Cu > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=C[CH2:10][Cu:11](CC=C)[Mg]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].C=CC[Cu+:11][Mg]Br 10,11=10,20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][C@H:10]1[CH2:20][O:21]1.C=CC[Cu](CC=C)[Mg]Br>>[CH3+:11].C=CC[Cu](CC=C)[Mg]Br.[CH2:20]=[C@H:10][O-:21] 10,11=10,20;20,21=21
3829

---

[H:28][C:12](=[C:11]([H:27])[C:1]([H:25])([H:26])[Cu:2]([C:10]([H:23])([H:24])[C:9](=[C:8]([H:20])[H:21])[H:22])[Mg:13][Br:14])[H:29].[H:18][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:15])([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('9\tpi\t8\t2', '4\tsigma\t5\t2')
σ_C-Cu > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=C[CH2:10][Cu:11](CC=C)[Mg]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].C=CC[Cu+:11][Mg]Br 10,11=10,20;20,21=21
π_C=C > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=CC[Cu](C[CH:10]=[CH2:11])[Mg]Br>>C[C@@H]([CH2:20][CH:10]([CH2+:11])C[Cu](CC=C)[Mg]Br)[O-:21] 10,11=10,20;20,21=21
3829

---

[H:10028][C:10012](=[C:10011]([H:10027])[C:10001]([H:10025])([H:10026])[Cu:10002]([C:10010]([H:10023])([H:10024])[C:10009](=[C:10008]([H:10020])[H:10021])[H:10022])[Mg:10013][Br:10014])[H:10029].[H:28][C:12](=[C:11]([H:27])[C:1]([H:25])([H:26])[Cu:2]([C:10]([H:23])([H:24])[C:9](=[C:8]([H:20])[H:21])[H:22])[Mg:13][Br:14])[H:29].[H:18][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:15])([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '10002\tp\tNone\t0')
σ_C-Cu > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=CC[Cu](CC=C)[Mg]Br.C=C[CH2:10][Cu:11](CC=C)[Mg]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].C=CC[Cu+:11][Mg]Br.C=CC[Cu](CC=C)[Mg]Br 10,11=10,20;20,21=21
σ_C-Cu > p_Cu C[C@H]1CO1.C=CC[Cu:20](CC=C)[Mg]Br.C=C[CH2:10][Cu:11](CC=C)[Mg]Br>>C[C@H]1CO1.C=CC[Cu+:11][Mg]Br.C=CC[Cu-:20](CC=C)([CH2:10]C=C)[Mg]Br 10,11=10,20
3830

---

[H:21][C:10](=[C:9]([H:20])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CCC=C)[O-:10]>>[H:20][O:10][C@@H](C)CCC=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C@@H:20](CCC=C)[O-:10].[OH3+]>>[CH3-:21].C=CCC[C@@H:20]=[O:10].[OH3+] 10=20;20,21=21
3832

---

[H:21][C:10](=[C:9]([H:20])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '8\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CCC=C)[O-:10]>>[H:20][O:10][C@@H](C)CCC=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C[C@H](C)[O-:10])C=C.[OH3+]>>[H-:21].C[C@H]1C[CH:20]([O:10]1)C=C.[OH3+] 10=20;20,21=21
3832

---

[H:21][C:10](=[C:9]([H:20])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tpi\t10\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CCC=C)[O-:10]>>[H:20][O:10][C@@H](C)CCC=C.[OH2:21] 10=20;20,21=21
n_O > π^*_C=C C[C@@H](CC[CH:20]=[CH2:21])[O-:10].[OH3+]>>C[C@H]1CC[CH:20]([O:10]1)[CH2-:21].[OH3+] 10=20;20,21=21
3832

---

[H:28][C:12](=[C:11]([H:27])[C:10]([H:25])([H:26])[Cu:2]([C:1]([H:23])([H:24])[C:9](=[C:8]([H:20])[H:21])[H:22])[Mg:13][Br:14])[H:29].[H:18][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:15])([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '7\tsigma\t6\t2; 3\tsigma\t15\t2')
σ_C-Cu > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=CC[Cu:11]([CH2:10]C=C)[Mg]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].C=CC[Cu+:11][Mg]Br 10,11=10,20;20,21=21
σ_C-Cu > σ^*_H-C > σ^*_C-H [H:23][CH2:22][C@:21]1(CO1)[H:20].C=CC[Cu:11]([CH2:10]C=C)[Mg]Br>>[H-:23].[H:20][CH2:10]C=C.C=CC[Cu+:11][Mg]Br.[CH2:22]=[C@:21]1CO1 10,11=10,20;20,21=21,22;22,23=23
3835

---

[H:10028][C:10012](=[C:10011]([H:10027])[C:10010]([H:10025])([H:10026])[Cu:10002]([C:10001]([H:10023])([H:10024])[C:10009](=[C:10008]([H:10020])[H:10021])[H:10022])[Mg:10013][Br:10014])[H:10029].[H:28][C:12](=[C:11]([H:27])[C:10]([H:25])([H:26])[Cu:2]([C:1]([H:23])([H:24])[C:9](=[C:8]([H:20])[H:21])[H:22])[Mg:13][Br:14])[H:29].[H:18][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:15])([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '10022\tsigma\t10009\t2; 10001\tsigma\t10002\t2')
σ_C-Cu > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=CC[Cu](CC=C)[Mg]Br.C=CC[Cu:11]([CH2:10]C=C)[Mg]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].C=CC[Cu+:11][Mg]Br.C=CC[Cu](CC=C)[Mg]Br 10,11=10,20;20,21=21
σ_C-Cu > σ^*_H-C > σ^*_C-Cu [H:20][C:21](=C)[CH2:22][Cu:23](CC=C)[Mg]Br.C[C@H]1CO1.C=CC[Cu:11]([CH2:10]C=C)[Mg]Br>>[H:20][CH2:10]C=C.C[C@H]1CO1.C=CC[Cu-:23][Mg]Br.C=CC[Cu+:11][Mg]Br.[CH2:22]=[C:21]=C 10,11=10,20;20,21=21,22;22,23=23
3836

---

[H:28][C:12](=[C:11]([H:27])[C:10]([H:25])([H:26])[Cu:2]([C:1]([H:23])([H:24])[C:9](=[C:8]([H:20])[H:21])[H:22])[Mg:13][Br:14])[H:29].[H:18][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:15])([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '6\tsigma\t7\t2')
σ_C-Cu > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=CC[Cu:11]([CH2:10]C=C)[Mg]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].C=CC[Cu+:11][Mg]Br 10,11=10,20;20,21=21
σ_C-Cu > σ^*_C-H [H:21][C@@:20]1(CO1)C.C=CC[Cu:11]([CH2:10]C=C)[Mg]Br>>[H-:21].C[C@@:20]1(CO1)[CH2:10]C=C.C=CC[Cu+:11][Mg]Br 10,11=10,20;20,21=21
3839

---

[H:28][C:12](=[C:11]([H:27])[C:10]([H:25])([H:26])[Cu:2]([C:1]([H:23])([H:24])[C:9](=[C:8]([H:20])[H:21])[H:22])[Mg:13][Br:14])[H:29].[H:18][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:15])([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '7\tsigma\t6\t2')
σ_C-Cu > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=CC[Cu:11]([CH2:10]C=C)[Mg]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].C=CC[Cu+:11][Mg]Br 10,11=10,20;20,21=21
σ_C-Cu > σ^*_H-C [H:20][C@@:21]1(CO1)C.C=CC[Cu:11]([CH2:10]C=C)[Mg]Br>>[H:20][CH2:10]C=C.C[C@-:21]1CO1.C=CC[Cu+:11][Mg]Br 10,11=10,20;20,21=21
3839

---

[H:28][C:12](=[C:11]([H:27])[C:10]([H:25])([H:26])[Cu:2]([C:1]([H:23])([H:24])[C:9](=[C:8]([H:20])[H:21])[H:22])[Mg:13][Br:14])[H:29].[H:18][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:15])([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '8\tpi\t9\t2')
σ_C-Cu > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=CC[Cu:11]([CH2:10]C=C)[Mg]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].C=CC[Cu+:11][Mg]Br 10,11=10,20;20,21=21
σ_C-Cu > π^*_C=C C[C@H]1CO1.C=CC[Cu:11]([CH2:10][CH:21]=[CH2:20])[Mg]Br>>C[C@H]1CO1.C=CC[Cu+:11][Mg]Br.[CH2:10]1[CH2:20][CH-:21]1 10,11=10,20;20,21=21
3839

---

[H:28][C:12](=[C:11]([H:27])[C:10]([H:25])([H:26])[Cu:2]([C:1]([H:23])([H:24])[C:9](=[C:8]([H:20])[H:21])[H:22])[Mg:13][Br:14])[H:29].[H:18][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:15])([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '12\tpi\t11\t2')
σ_C-Cu > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=CC[Cu:11]([CH2:10]C=C)[Mg]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].C=CC[Cu+:11][Mg]Br 10,11=10,20;20,21=21
σ_C-Cu > π^*_C=C C[C@H]1CO1.[CH2:20]=[CH:21]C[Cu:11]([CH2:10]C=C)[Mg]Br>>C[C@H]1CO1.C=C[CH2:10][CH2:20][CH-:21]C[Cu+:11][Mg]Br 10,11=10,20;20,21=21
3839

---

[H:28][C:12](=[C:11]([H:27])[C:10]([H:25])([H:26])[Cu:2]([C:1]([H:23])([H:24])[C:9](=[C:8]([H:20])[H:21])[H:22])[Mg:13][Br:14])[H:29].[H:18][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:15])([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('3\tsigma\t15\t2', '4\tsigma\t5\t2')
σ_C-Cu > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=CC[Cu:11]([CH2:10]C=C)[Mg]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].C=CC[Cu+:11][Mg]Br 10,11=10,20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10][C@H]1[CH2:20][O:21]1.C=CC[Cu](CC=C)[Mg]Br>>[H+:11].C=CC[Cu](CC=C)[Mg]Br.[CH2:20]1[CH2:10][C@@H]1[O-:21] 10,11=10,20;20,21=21
3839

---

[H:10028][C:10012](=[C:10011]([H:10027])[C:10010]([H:10025])([H:10026])[Cu:10002]([C:10001]([H:10023])([H:10024])[C:10009](=[C:10008]([H:10020])[H:10021])[H:10022])[Mg:10013][Br:10014])[H:10029].[H:28][C:12](=[C:11]([H:27])[C:10]([H:25])([H:26])[Cu:2]([C:1]([H:23])([H:24])[C:9](=[C:8]([H:20])[H:21])[H:22])[Mg:13][Br:14])[H:29].[H:18][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:15])([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '10022\tsigma\t10009\t2; 10001\tsigma\t10023\t2')
σ_C-Cu > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=CC[Cu](CC=C)[Mg]Br.C=CC[Cu:11]([CH2:10]C=C)[Mg]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].C=CC[Cu+:11][Mg]Br.C=CC[Cu](CC=C)[Mg]Br 10,11=10,20;20,21=21
σ_C-Cu > σ^*_H-C > σ^*_C-H [H:23][CH:22]([C:21](=C)[H:20])[Cu](CC=C)[Mg]Br.C[C@H]1CO1.C=CC[Cu:11]([CH2:10]C=C)[Mg]Br>>[H-:23].[H:20][CH2:10]C=C.C[C@H]1CO1.C=CC[Cu+:11][Mg]Br.C=CC[Cu]([CH:22]=[C:21]=C)[Mg]Br 10,11=10,20;20,21=21,22;22,23=23
3840

---

[H:21][C:10](=[C:9]([H:20])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C@:4]([H:6])([C:3]([H:13])([H:14])[H:15])[O-:2])[H:22].[H:1][O+:5]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '5\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@H](CCC=C)[O-:10]>>[H:20][O:10][C@@H](C)CCC=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH2+:20].C[C@@H](CCC=C)[O-:10]>>[H-:21].C[C@@H](CCC=C)[O:10][OH2+:20] 10=20;20,21=21
3843

---

[H:28][C:12](=[C:11]([H:27])[C:1]([H:25])([H:26])[Cu:2]([C:10]([H:23])([H:24])[C:9](=[C:8]([H:20])[H:21])[H:22])[Mg:13][Br:14])[H:29].[H:18][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:15])([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '7\tsigma\t6\t2; 5\tsigma\t4\t2')
σ_C-Cu > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=C[CH2:10][Cu:11](CC=C)[Mg]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].C=CC[Cu+:11][Mg]Br 10,11=10,20;20,21=21
σ_C-Cu > σ^*_H-C > σ^*_O-C [H:20][C@@:21]1([CH2:23][O:22]1)C.C=C[CH2:10][Cu:11](CC=C)[Mg]Br>>[H:20][CH2:10]C=C.C[C@:21](=[O:22])[CH2-:23].C=CC[Cu+:11][Mg]Br 10,11=10,20;20,21=21,22;22,23=23
3846

---

[H:10028][C:10012](=[C:10011]([H:10027])[C:10001]([H:10025])([H:10026])[Cu:10002]([C:10010]([H:10023])([H:10024])[C:10009](=[C:10008]([H:10020])[H:10021])[H:10022])[Mg:10013][Br:10014])[H:10029].[H:28][C:12](=[C:11]([H:27])[C:1]([H:25])([H:26])[Cu:2]([C:10]([H:23])([H:24])[C:9](=[C:8]([H:20])[H:21])[H:22])[Mg:13][Br:14])[H:29].[H:18][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:15])([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '10023\tsigma\t10010\t2; 10002\tsigma\t10001\t2')
σ_C-Cu > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=CC[Cu](CC=C)[Mg]Br.C=C[CH2:10][Cu:11](CC=C)[Mg]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].C=CC[Cu+:11][Mg]Br.C=CC[Cu](CC=C)[Mg]Br 10,11=10,20;20,21=21
σ_C-Cu > σ^*_H-C > σ^*_Cu-C [H:20][CH:21](C=C)[Cu:22]([CH2:23]C=C)[Mg]Br.C[C@H]1CO1.C=C[CH2:10][Cu:11](CC=C)[Mg]Br>>[H:20][CH2:10]C=C.C[C@H]1CO1.[CH2-:23]C=C.C=CC[Cu+:11][Mg]Br.C=C[CH:21]=[Cu:22][Mg]Br 10,11=10,20;20,21=21,22;22,23=23
3847

---

[H:10028][C:10012](=[C:10011]([H:10027])[C:10001]([H:10025])([H:10026])[Cu:10002]([C:10010]([H:10023])([H:10024])[C:10009](=[C:10008]([H:10020])[H:10021])[H:10022])[Mg:10013][Br:10014])[H:10029].[H:28][C:12](=[C:11]([H:27])[C:1]([H:25])([H:26])[Cu:2]([C:10]([H:23])([H:24])[C:9](=[C:8]([H:20])[H:21])[H:22])[Mg:13][Br:14])[H:29].[H:18][C:4]1([C@:6]([O:5]1)([H:7])[C:3]([H:15])([H:16])[H:17])[H:19]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '10002\tsigma\t10013\t2')
σ_C-Cu > σ^*_C-O C[C@H]1[CH2:20][O:21]1.C=CC[Cu](CC=C)[Mg]Br.C=C[CH2:10][Cu:11](CC=C)[Mg]Br>>C[C@@H]([CH2:20][CH2:10]C=C)[O-:21].C=CC[Cu+:11][Mg]Br.C=CC[Cu](CC=C)[Mg]Br 10,11=10,20;20,21=21
σ_C-Cu > σ^*_Cu-Mg C[C@H]1CO1.C=CC[Cu:20](CC=C)[Mg:21]Br.C=C[CH2:10][Cu:11](CC=C)[Mg]Br>>C[C@H]1CO1.C=CC[Cu+:11][Mg]Br.C=CC[Cu:20](CC=C)[CH2:10]C=C.[Mg-:21]Br 10,11=10,20;20,21=21
3847

---

[H:8]/[C:6](=[C:1](/[H:9])\[Li:2])/[Li:3].[H:12][C:4]1([C:7]([O:5]1)([H:10])[H:11])[H:13]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '6\tsigma\t3\t2')
σ_C-Li > σ^*_C-O [Li:11]/[CH:10]=C/[Li].[CH2:20]1C[O:21]1>>[Li+:11].[Li]/C=[CH:10]/[CH2:20]C[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-Li [Li:11]/[CH:10]=[CH:20]/[Li:21].C1CO1>>[Li-:21].[Li+:11].[CH:20]#[CH:10].C1CO1 10,11=10,20;20,21=21
3849

---

[H:8]/[C:6](=[C:1](/[H:9])\[Li:2])/[Li:3].[H:10012][C:10004]1([C:10007]([O:10005]1)([H:10010])[H:10011])[H:10013].[H:12][C:4]1([C:7]([O:5]1)([H:10])[H:11])[H:13]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10007\t2', '4\tsigma\t5\t2')
σ_C-Li > σ^*_C-O [Li:11]/[CH:10]=C/[Li].C1CO1.[CH2:20]1C[O:21]1>>[Li+:11].[Li]/C=[CH:10]/[CH2:20]C[O-:21].C1CO1 10,11=10,20;20,21=21
σ_C-C > σ^*_C-O [Li]/C=C/[Li].[CH2:10]1[CH2:11]O1.[CH2:20]1C[O:21]1>>[Li]/C=C/[Li].[CH2+:11]O[CH2:10][CH2:20]C[O-:21] 10,11=10,20;20,21=21
3851

---

[H:8]/[C:6](=[C:1](/[H:9])\[Li:2])/[Li:3].[H:10012][C:10004]1([C:10007]([O:10005]1)([H:10010])[H:10011])[H:10013].[H:12][C:4]1([C:7]([O:5]1)([H:10])[H:11])[H:13]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('10005\tsigma\t10007\t2', '4\tsigma\t5\t2')
σ_C-Li > σ^*_C-O [Li:11]/[CH:10]=C/[Li].C1CO1.[CH2:20]1C[O:21]1>>[Li+:11].[Li]/C=[CH:10]/[CH2:20]C[O-:21].C1CO1 10,11=10,20;20,21=21
σ_O-C > σ^*_C-O [Li]/C=C/[Li].C1[CH2:11][O:10]1.[CH2:20]1C[O:21]1>>[Li]/C=C/[Li].[CH2+:11]C[O:10][CH2:20]C[O-:21] 10,11=10,20;20,21=21
3851

---

[H:11]/[C:3](=[C:4](/[H:12])\[C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[O-:8])/[Li:2].[H:1][O+:5]([H:9])[H:10]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('11\tsigma\t3\t2', '1\tsigma\t5\t2')
σ_C-Li > σ^*_H-O [H:20][OH2+:21].[Li:11]/[CH:10]=C/CC[O-]>>[H]/[C:10](=C/CC[O-])/[H:20].[Li+:11].[OH2:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_H-O [H:10]/[C:11](=C\CC[O-])/[Li].[H:20][OH2+:21]>>[H:10][H:20].[Li]/[C+:11]=C/CC[O-].[OH2:21] 10,11=10,20;20,21=21
3852

---

[H:10][C:3](=[C:4]([H:12])[C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[O-:2])[H:11].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '15\tsigma\t7\t2; 6\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CCC[O-:10]>>[H:20][O:10]CCC=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH:23]=C)[O-:10].[OH3+]>>[H:20][O:10][CH:21]=[CH2:22].C=[CH-:23].[OH3+] 10=20;20,21=21,22;22,23=23
3855

---

[H:10][C:3](=[C:4]([H:12])[C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[O-:2])[H:11].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CCC[O-:10]>>[H:20][O:10]CCC=C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C[O-:10])C=C.[OH3+]>>[H-:21].C=C[CH:20]1C[O:10]1.[OH3+] 10=20;20,21=21
3855

---

[H:10][C:3](=[C:4]([H:12])[C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[O-:2])[H:11].[H:1][O+:5]([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsigma\t7\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C=CCC[O-:10]>>[H:20][O:10]CCC=C.[OH2:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].C=CC[CH2:11][O-:10]>>[H:20][O-:10].C=CC[CH2+:11].[OH2:21] 10,11=10,20;20,21=21
3855

---

[H:23][C:4]1([C@:9]([O:5]1)([H:10])[C:8]([H:20])([H:21])[H:22])[H:24].[H:17][C:7]([H:18])([H:19])[C:6]([H:15])([H:16])[C:1]([H:11])([Li:2])[C:3]([H:12])([H:13])[H:14]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '10\tsigma\t9\t2; 4\tsigma\t5\t2')
σ_C-Li > σ^*_C-O [Li:11][CH:10](C)CC.C[C@H]1[CH2:20][O:21]1>>[Li+:11].CC[CH:10](C)[CH2:20][C@H](C)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1([CH2:22][O:23]1)C.[Li:11][CH:10](C)CC>>[H:20][CH:10](C)CC.[Li+:11].C[C@@:21](=[CH2:22])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
3858

---

[H:23][C:4]1([C@:9]([O:5]1)([H:10])[C:8]([H:20])([H:21])[H:22])[H:24].[H:10017][C:10007]([H:10018])([H:10019])[C:10006]([H:10015])([H:10016])[C:10001]([H:10011])([Li:10002])[C:10003]([H:10012])([H:10013])[H:10014].[H:17][C:7]([H:18])([H:19])[C:6]([H:15])([H:16])[C:1]([H:11])([Li:2])[C:3]([H:12])([H:13])[H:14]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '10001\tsigma\t10002\t2')
σ_C-Li > σ^*_C-O [Li]C(C)CC.[Li:11][CH:10](C)CC.C[C@H]1[CH2:20][O:21]1>>[Li+:11].[Li]C(C)CC.CC[CH:10](C)[CH2:20][C@H](C)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-Li [Li:21][CH:20](C)CC.[Li:11][CH:10](C)CC.C[C@H]1CO1>>[Li-:21].[Li+:11].CC[CH:20](C)[CH:10](C)CC.C[C@H]1CO1 10,11=10,20;20,21=21
3859

---

[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@:6]([H:7])([C:8]([H:20])([H:21])[H:22])[C:9]([H:23])([H:24])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[O-:2].[H:1][O+:5]([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '18\tsigma\t4\t2; 6\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@H](C)C[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)C[C@@H](C)CC.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](C)[C@H:22](C)[CH2:23][C@H](C)[O-:10].[OH3+]>>[H:20][O:10][C@@H](C)[CH2-:23].C[CH:21]=[C@@H:22]C.[OH3+] 10=20;20,21=21,22;22,23=23
3861

---

[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@:6]([H:7])([C:8]([H:20])([H:21])[H:22])[C:9]([H:23])([H:24])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[O-:2].[H:1][O+:5]([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@H](C)C[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)C[C@@H](C)CC.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[CH2:11][C@H:10](C)C[C@H](C)[O-]>>[H][C@:10]([H:20])(C)C[C@H](C)[O-].C[CH2+:11].[OH2:21] 10,11=10,20;20,21=21
3861

---

[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@:6]([H:7])([C:8]([H:20])([H:21])[H:22])[C:9]([H:23])([H:24])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[O-:2].[H:1][O+:5]([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('12\tsigma\t10\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@H](C)C[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)C[C@@H](C)CC.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC[C@H](C)C[C@H:11]([CH3:10])[O-]>>[H:20][CH3:10].CC[C@H](C)C[C@@H+:11][O-].[OH2:21] 10,11=10,20;20,21=21
3861

---

[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@:6]([H:7])([C:8]([H:20])([H:21])[H:22])[C:9]([H:23])([H:24])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[O-:2].[H:1][O+:5]([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('15\tsigma\t3\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@H](C)C[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)C[C@@H](C)CC.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C[C@H](C)C[C@H](C)[O-].[H:20][OH2+:21]>>[H:10][H:20].C[C@@H](C[CH2+:11])C[C@H](C)[O-].[OH2:21] 10,11=10,20;20,21=21
3861

---

[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@:6]([H:7])([C:8]([H:20])([H:21])[H:22])[C:9]([H:23])([H:24])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[O-:2].[H:10001][O+:10005]([H:10013])[H:10014].[H:1][O+:5]([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@H](C)C[C@H](C)[O-:10].[OH3+]>>[H:20][O:10][C@@H](C)C[C@@H](C)CC.[OH3+].[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@H](C)C[C@H](C)[O-].[OH3+:10]>>[H:20][OH3+2:10].CC[C@H](C)C[C@H](C)[O-].[OH2:21] 10=20;20,21=21
3863

---

[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@@:6]([H:7])([C:8]([H:20])([H:21])[H:22])[C:9]([H:23])([H:24])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[O-:2].[H:1][O+:5]([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@H](C)C[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)C[C@H](C)CC.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21](C)(CC)C[C@H](C)[O-:10].[OH3+]>>[H:20][O:10][C@@H](C)C[C@-:21](C)CC.[OH3+] 10=20;20,21=21
3864

---

[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@@:6]([H:7])([C:8]([H:20])([H:21])[H:22])[C:9]([H:23])([H:24])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[O-:2].[H:1][O+:5]([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '25\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@H](C)C[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)C[C@H](C)CC.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@H](C[C@H](C)CC)[O-:10].[OH3+]>>[H:20][O:10][C@@H]([CH2-:21])C[C@H](C)CC.[OH3+] 10=20;20,21=21
3864

---

[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@@:6]([H:7])([C:8]([H:20])([H:21])[H:22])[C:9]([H:23])([H:24])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[O-:2].[H:1][O+:5]([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@H](C)C[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)C[C@H](C)CC.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC[C@@H](C)[CH2:11][C@H:10](C)[O-]>>[H][C@:10]([H:20])(C)[O-].CC[C@@H](C)[CH2+:11].[OH2:21] 10,11=10,20;20,21=21
3864

---

[H:25][C:10]1=[C:11]([C:12](=[C:1]([C:13](=[C:14]1[H:29])[H:28])[Mg:2][Br:15])[H:27])[H:26].[H:6][C@:4]1([C:7]([O:5]1)([C:8]([H:19])([H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[C:3]([H:16])([H:17])[H:18]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '16\tsigma\t3\t2; 4\tsigma\t5\t2')
σ_C-Mg > σ^*_C-O C[C@@H:20]1C([O:21]1)(C)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>C[C@H:20]([C:10]1=CC=CC=C1)C(C)(C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@@H:22]1C([O:23]1)(C)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1.CC(C)([C@@H:22]=[CH2:21])[O-:23].[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
3867

---

[H:25][C:10]1=[C:11]([C:12](=[C:1]([C:13](=[C:14]1[H:29])[H:28])[Mg:2][Br:15])[H:27])[H:26].[H:6][C@:4]1([C:7]([O:5]1)([C:8]([H:19])([H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[C:3]([H:16])([H:17])[H:18]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '6\tsigma\t4\t2')
σ_C-Mg > σ^*_C-O C[C@@H:20]1C([O:21]1)(C)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>C[C@H:20]([C:10]1=CC=CC=C1)C(C)(C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C [H:20][C@:21]1(C(O1)(C)C)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1.C[C@@-:21]1C(O1)(C)C.[Mg+:11]Br 10,11=10,20;20,21=21
3867

---

[H:25][C:10]1=[C:11]([C:12](=[C:1]([C:13](=[C:14]1[H:29])[H:28])[Mg:2][Br:15])[H:27])[H:26].[H:6][C@:4]1([C:7]([O:5]1)([C:8]([H:19])([H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[C:3]([H:16])([H:17])[H:18]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '11\tpi\t10\t2')
σ_C-Mg > σ^*_C-O C[C@@H:20]1C([O:21]1)(C)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>C[C@H:20]([C:10]1=CC=CC=C1)C(C)(C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > π^*_C=C C[C@@H]1C(O1)(C)C.[CH:21]1=[CH:20]C=[C:10](C=C1)[Mg:11]Br>>C[C@@H]1C(O1)(C)C.[CH-:21]1C=C[C:10]2=C[CH:20]21.[Mg+:11]Br 10,11=10,20;20,21=21
3867

---

[H:25][C:10]1=[C:11]([C:12](=[C:1]([C:13](=[C:14]1[H:29])[H:28])[Mg:2][Br:15])[H:27])[H:26].[H:6][C@:4]1([C:7]([O:5]1)([C:8]([H:19])([H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[C:3]([H:16])([H:17])[H:18]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '14\tpi\t13\t2')
σ_C-Mg > σ^*_C-O C[C@@H:20]1C([O:21]1)(C)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>C[C@H:20]([C:10]1=CC=CC=C1)C(C)(C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > π^*_C=C C[C@@H]1C(O1)(C)C.C1=CC=[C:10]([CH:21]=[CH:20]1)[Mg:11]Br>>C[C@@H]1C(O1)(C)C.[CH-:21]1[CH:20]2[C:10]1=CC=C2.[Mg+:11]Br 10,11=10,20;20,21=21
3867

---

[H:25][C:10]1=[C:11]([C:12](=[C:1]([C:13](=[C:14]1[H:29])[H:28])[Mg:2][Br:15])[H:27])[H:26].[H:6][C@:4]1([C:7]([O:5]1)([C:8]([H:19])([H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[C:3]([H:16])([H:17])[H:18]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('14\tpi\t13\t2; 1\tsigma\t2\t2', '4\tsigma\t5\t2')
σ_C-Mg > σ^*_C-O C[C@@H:20]1C([O:21]1)(C)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>C[C@H:20]([C:10]1=CC=CC=C1)C(C)(C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > π_C=C > σ^*_C-O C[C@@H:20]1C([O:21]1)(C)C.C1=CC=[C:12]([CH:11]=[CH:10]1)[Mg:13]Br>>C[C@H:20]([CH:10]1C=CC=[C:12]=[CH:11]1)C(C)(C)[O-:21].[Mg+:13]Br 10,11=10,20;12,13=11,12;20,21=21
3867

---

[H:25][C:10]1=[C:11]([C:12](=[C:1]([C:13](=[C:14]1[H:29])[H:28])[Mg:2][Br:15])[H:27])[H:26].[H:6][C@:4]1([C:7]([O:5]1)([C:8]([H:19])([H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[C:3]([H:16])([H:17])[H:18]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('15\tsp3\tNone\t2', '4\tsigma\t5\t2')
σ_C-Mg > σ^*_C-O C[C@@H:20]1C([O:21]1)(C)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>C[C@H:20]([C:10]1=CC=CC=C1)C(C)(C)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
n_Br > σ^*_C-O C[C@@H:20]1C([O:21]1)(C)C.C1=CC=C(C=C1)[Mg][Br:10]>>C[C@@H:20](C(C)(C)[O-:21])[Br+:10][Mg]C1=CC=CC=C1 10=20;20,21=21
3867

---

[H:23][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:22])[H:21])[C@@:4]([H:6])([C:3]([H:18])([H:19])[H:20])[C:13]([C:14]([H:26])([H:27])[H:28])([C:15]([H:29])([H:30])[H:31])[O-:2])[H:25])[H:24].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](c1ccccc1)C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20](C)(c1ccccc1)C(C)(C)[O-:10].[OH3+]>>[H-:21].CC1([C@@:20]([O:10]1)(C)c2ccccc2)C.[OH3+] 10=20;20,21=21
3870

---

[H:23][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:22])[H:21])[C@@:4]([H:6])([C:3]([H:18])([H:19])[H:20])[C:13]([C:14]([H:26])([H:27])[H:28])([C:15]([H:29])([H:30])[H:31])[O-:2])[H:25])[H:24].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '12\tpi\t7\t2; 4\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](c1ccccc1)C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][C@@:22](C)([c:21]1[cH:20]cccc1)C(C)(C)[O-:10].[OH3+]>>[H-:23].C[C@@:22]1=[c:21]cccc[cH:20][O:10]C1(C)C.[OH3+] 10=20;20,21=21,22;22,23=23
3870

---

[H:23][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:22])[H:21])[C@@:4]([H:6])([C:3]([H:18])([H:19])[H:20])[C:13]([C:14]([H:26])([H:27])[H:28])([C:15]([H:29])([H:30])[H:31])[O-:2])[H:25])[H:24].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](c1ccccc1)C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H:20]([c:21]1ccccc1)C(C)(C)[O-:10].[OH3+]>>C[C@@H:20]1C([O:10]1)(C)C.c1cc[c-:21]cc1.[OH3+] 10=20;20,21=21
3870

---

[H:23][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:22])[H:21])[C@@:4]([H:6])([C:3]([H:18])([H:19])[H:20])[C:13]([C:14]([H:26])([H:27])[H:28])([C:15]([H:29])([H:30])[H:31])[O-:2])[H:25])[H:24].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '24\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](c1ccccc1)C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)[C@@H](C)C(C)(C)[O-:10].[OH3+]>>[H:20][O:10]C(C)(C)[C@H](C)c1c[cH-:23][cH:22][c:21]c1.[OH3+] 10=20;20,21=21,22;22,23=23
3870

---

[H:23][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:22])[H:21])[C@@:4]([H:6])([C:3]([H:18])([H:19])[H:20])[C:13]([C:14]([H:26])([H:27])[H:28])([C:15]([H:29])([H:30])[H:31])[O-:2])[H:25])[H:24].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](c1ccccc1)C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@H](c1[cH:20][cH:21]ccc1)C(C)(C)[O-:10].[OH3+]>>C[C@@H]1c2ccc[cH-:21][cH:20]2[O:10]C1(C)C.[OH3+] 10=20;20,21=21
3870

---

[H:23][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:22])[H:21])[C@@:4]([H:6])([C:3]([H:18])([H:19])[H:20])[C:13]([C:14]([H:26])([H:27])[H:28])([C:15]([H:29])([H:30])[H:31])[O-:2])[H:25])[H:24].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('13\tsigma\t2\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](c1ccccc1)C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH2+:21].C[C@H](c1ccccc1)[C:10](C)(C)[O-:11]>>[H:20][C:10](C)(C)[C@H](C)c1ccccc1.[OH2:21].[O:11] 10,11=10,20;20,21=21
3870

---

[H:23][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:22])[H:21])[C@@:4]([H:6])([C:3]([H:18])([H:19])[H:20])[C:13]([C:14]([H:26])([H:27])[H:28])([C:15]([H:29])([H:30])[H:31])[O-:2])[H:25])[H:24].[H:10001][O+:10005]([H:10016])[H:10017].[H:1][O+:5]([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsigma\t10001\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@H](c1ccccc1)C(C)(C)[O-:10].[OH3+]>>[H:20][O:10]C(C)(C)[C@H](C)c1ccccc1.[OH3+].[OH2:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH2+:10].[H:20][OH2+:21].C[C@H](c1ccccc1)C(C)(C)[O-]>>[H+:11].[H:20][OH2+:10].C[C@H](c1ccccc1)C(C)(C)[O-].[OH2:21] 10,11=10,20;20,21=21
3872

---

[H:28][C:11]1=[C:12]([C:13](=[C:1]([C:14](=[C:15]1[H:32])[H:31])[Mg:2][Br:16])[H:30])[H:29].[H:8][C@:4]1([C@:7]([O:5]1)([C:10]([H:25])([H:26])[H:27])[C:6]([H:20])([H:21])[C:3]([H:17])([H:18])[H:19])[C:9]([H:22])([H:23])[H:24]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '11\tsigma\t28\t2')
σ_C-Mg > σ^*_C-O CC[C@]1([C@H:20]([O:21]1)C)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>CC[C@@](C)([C@H:20](C)[C:10]1=CC=CC=C1)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_C-H [H:21][C:20]1=CC=[C:10](C=C1)[Mg:11]Br.CC[C@]1([C@H](O1)C)C>>[H-:21].CC[C@]1([C@H](O1)C)C.C1=C[C:20]2=CC=[C:10]21.[Mg+:11]Br 10,11=10,20;20,21=21
3873

---

[H:28][C:11]1=[C:12]([C:13](=[C:1]([C:14](=[C:15]1[H:32])[H:31])[Mg:2][Br:16])[H:30])[H:29].[H:8][C@:4]1([C@:7]([O:5]1)([C:10]([H:25])([H:26])[H:27])[C:6]([H:20])([H:21])[C:3]([H:17])([H:18])[H:19])[C:9]([H:22])([H:23])[H:24]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '17\tsigma\t3\t2')
σ_C-Mg > σ^*_C-O CC[C@]1([C@H:20]([O:21]1)C)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>CC[C@@](C)([C@H:20](C)[C:10]1=CC=CC=C1)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C [H:20][CH2:21]C[C@]1([C@H](O1)C)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1.C[C@@H]1[C@](O1)(C)C[CH2-:21].[Mg+:11]Br 10,11=10,20;20,21=21
3873

---

[H:28][C:11]1=[C:12]([C:13](=[C:1]([C:14](=[C:15]1[H:32])[H:31])[Mg:2][Br:16])[H:30])[H:29].[H:8][C@:4]1([C@:7]([O:5]1)([C:10]([H:25])([H:26])[H:27])[C:6]([H:20])([H:21])[C:3]([H:17])([H:18])[H:19])[C:9]([H:22])([H:23])[H:24]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '22\tsigma\t9\t2')
σ_C-Mg > σ^*_C-O CC[C@]1([C@H:20]([O:21]1)C)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>CC[C@@](C)([C@H:20](C)[C:10]1=CC=CC=C1)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C [H:20][CH2:21][C@@H]1[C@](O1)(C)CC.C1=CC=[C:10](C=C1)[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1.CC[C@]1([C@H](O1)[CH2-:21])C.[Mg+:11]Br 10,11=10,20;20,21=21
3873

---

[H:28][C:11]1=[C:12]([C:13](=[C:1]([C:14](=[C:15]1[H:32])[H:31])[Mg:2][Br:16])[H:30])[H:29].[H:8][C@:4]1([C@:7]([O:5]1)([C:10]([H:25])([H:26])[H:27])[C:6]([H:20])([H:21])[C:3]([H:17])([H:18])[H:19])[C:9]([H:22])([H:23])[H:24]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '25\tsigma\t10\t2')
σ_C-Mg > σ^*_C-O CC[C@]1([C@H:20]([O:21]1)C)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>CC[C@@](C)([C@H:20](C)[C:10]1=CC=CC=C1)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C [H:20][CH2:21][C@@]1([C@H](O1)C)CC.C1=CC=[C:10](C=C1)[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1.CC[C@]1([C@H](O1)C)[CH2-:21].[Mg+:11]Br 10,11=10,20;20,21=21
3873

---

[H:28][C:11]1=[C:12]([C:13](=[C:1]([C:14](=[C:15]1[H:32])[H:31])[Mg:2][Br:16])[H:30])[H:29].[H:8][C@:4]1([C@:7]([O:5]1)([C:10]([H:25])([H:26])[H:27])[C:6]([H:20])([H:21])[C:3]([H:17])([H:18])[H:19])[C:9]([H:22])([H:23])[H:24]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('12\tpi\t11\t2; 15\tsigma\t32\t2', '4\tsigma\t5\t2')
σ_C-Mg > σ^*_C-O CC[C@]1([C@H:20]([O:21]1)C)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>CC[C@@](C)([C@H:20](C)[C:10]1=CC=CC=C1)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-H > π_C=C > σ^*_C-O [H:13][C:12]1=CC(=C[CH:10]=[CH:11]1)[Mg]Br.CC[C@]1([C@H:20]([O:21]1)C)C>>[H+:13].CC[C@@](C)([C@H:20](C)[CH:10]1[CH:11]=[C:12]=CC(=C1)[Mg]Br)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
3873

---

[H:28][C:11]1=[C:12]([C:13](=[C:1]([C:14](=[C:15]1[H:32])[H:31])[Mg:2][Br:16])[H:30])[H:29].[H:10008][C@:10004]1([C@:10007]([O:10005]1)([C:10010]([H:10025])([H:10026])[H:10027])[C:10006]([H:10020])([H:10021])[C:10003]([H:10017])([H:10018])[H:10019])[C:10009]([H:10022])([H:10023])[H:10024].[H:8][C@:4]1([C@:7]([O:5]1)([C:10]([H:25])([H:26])[H:27])[C:6]([H:20])([H:21])[C:3]([H:17])([H:18])[H:19])[C:9]([H:22])([H:23])[H:24]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10008\t2', '4\tsigma\t5\t2')
σ_C-Mg > σ^*_C-O CC[C@]1([C@H](O1)C)C.CC[C@]1([C@H:20]([O:21]1)C)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>CC[C@]1([C@H](O1)C)C.CC[C@@](C)([C@H:20](C)[C:10]1=CC=CC=C1)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-H > σ^*_C-O [H:11][C@:10]1([C@](O1)(C)CC)C.CC[C@]1([C@H:20]([O:21]1)C)C.C1=CC=C(C=C1)[Mg]Br>>[H+:11].CC[C@]1([C@:10](O1)(C)[C@@H:20](C)[C@](C)(CC)[O-:21])C.C1=CC=C(C=C1)[Mg]Br 10,11=10,20;20,21=21
3875

---

[H:32][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:31])[H:30])[C@@:8]([H:9])([C:10]([H:27])([H:28])[H:29])[C@:6]([C:7]([H:24])([H:25])[H:26])([C:4]([H:22])([H:23])[C:3]([H:19])([H:20])[H:21])[O-:2])[H:34])[H:33].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@H](C)c1ccccc1)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@@:20]([CH3:21])([C@H](C)c1ccccc1)[O-:10].[OH3+]>>[CH3-:21].CC[C@:20](=[O:10])[C@H](C)c1ccccc1.[OH3+] 10=20;20,21=21
3876

---

[H:32][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:31])[H:30])[C@@:8]([H:9])([C:10]([H:27])([H:28])[H:29])[C@:6]([C:7]([H:24])([H:25])[H:26])([C:4]([H:22])([H:23])[C:3]([H:19])([H:20])[H:21])[O-:2])[H:34])[H:33].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@H](C)c1ccccc1)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_C:C CC[C@@](C)([C@H](C)[c:20]1cccc[cH:21]1)[O-:10].[OH3+]>>CC[C@]1([C@@H]([c:20]2([cH-:21]cccc2)[O:10]1)C)C.[OH3+] 10=20;20,21=21
3876

---

[H:32][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:31])[H:30])[C@@:8]([H:9])([C:10]([H:27])([H:28])[H:29])[C@:6]([C:7]([H:24])([H:25])[H:26])([C:4]([H:22])([H:23])[C:3]([H:19])([H:20])[H:21])[O-:2])[H:34])[H:33].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tsigma\t8\t2; 11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@H](C)c1ccccc1)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][C@@:21](C)([c:22]1cccc[cH:23]1)[C@](C)(CC)[O-:10].[OH3+]>>[H:20][O:10][C@@](C)(CC)[C@@:21](=[c:22]1[cH-:23]cccc1)C.[OH3+] 10=20;20,21=21,22;22,23=23
3876

---

[H:32][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:31])[H:30])[C@@:8]([H:9])([C:10]([H:27])([H:28])[H:29])[C@:6]([C:7]([H:24])([H:25])[H:26])([C:4]([H:22])([H:23])[C:3]([H:19])([H:20])[H:21])[O-:2])[H:34])[H:33].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '31\tsigma\t13\t2; 14\tpi\t15\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@H](C)c1ccccc1)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)[C@@H](C)[C@](C)(CC)[O-:10].[OH3+]>>[H:20][O:10][C@@](C)(CC)[C@H](C)c(=c[c:21]=[cH:22])c=[cH-:23].[OH3+] 10=20;20,21=21,22;22,23=23
3876

---

[H:32][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:31])[H:30])[C@@:8]([H:9])([C:10]([H:27])([H:28])[H:29])[C@:6]([C:7]([H:24])([H:25])[H:26])([C:4]([H:22])([H:23])[C:3]([H:19])([H:20])[H:21])[O-:2])[H:34])[H:33].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '16\tpi\t11\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@H](C)c1ccccc1)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C CC[C@@](C)([C@H](C)[c:21]1[cH:20]cccc1)[O-:10].[OH3+]>>CC[C@]1([C@@H]([c-:21]cccc[cH:20][O:10]1)C)C.[OH3+] 10=20;20,21=21
3876

---

[H:32][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:31])[H:30])[C@@:8]([H:9])([C:10]([H:27])([H:28])[H:29])[C@:6]([C:7]([H:24])([H:25])[H:26])([C:4]([H:22])([H:23])[C:3]([H:19])([H:20])[H:21])[O-:2])[H:34])[H:33].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tsigma\t6\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@H](C)c1ccccc1)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC[C@@:11]([CH3:10])([C@H](C)c1ccccc1)[O-]>>[H:20][CH3:10].CC[C@@+:11]([C@H](C)c1ccccc1)[O-].[OH2:21] 10,11=10,20;20,21=21
3876

---

[H:32][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:31])[H:30])[C@@:8]([H:9])([C:10]([H:27])([H:28])[H:29])[C@:6]([C:7]([H:24])([H:25])[H:26])([C:4]([H:22])([H:23])[C:3]([H:19])([H:20])[H:21])[O-:2])[H:34])[H:33].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tsigma\t11\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@H](C)c1ccccc1)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@H:10](C)[c:11]1ccccc1)[O-]>>[H][C@@:10]([H:20])(C)[C@](C)(CC)[O-].c1cc[c+:11]cc1.[OH2:21] 10,11=10,20;20,21=21
3876

---

[H:32][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:31])[H:30])[C@@:8]([H:9])([C:10]([H:27])([H:28])[H:29])[C@:6]([C:7]([H:24])([H:25])[H:26])([C:4]([H:22])([H:23])[C:3]([H:19])([H:20])[H:21])[O-:2])[H:34])[H:33].[H:1][O+:5]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('15\tsigma\t16\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@H](C)c1ccccc1)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)c1ccccc1.[OH2:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)([C@H](C)c1[cH:11][cH:10]ccc1)[O-]>>[H:20][cH:10]1cccc([cH+:11]1)[C@@H](C)[C@](C)(CC)[O-].[OH2:21] 10,11=10,20;20,21=21
3876

---

[H:34][C:12]1=[C:13]([C:14](=[C:1]([C:15](=[C:16]1[H:38])[H:37])[Mg:2][Br:17])[H:36])[H:35].[H:23][C:8]([H:24])([H:25])[C@@:4]1([C@:7]([O:5]1)([C:11]([H:31])([H:32])[H:33])[C:6]([H:21])([H:22])[C:3]([H:18])([H:19])[H:20])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[H:30]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '18\tsigma\t3\t2; 6\tsigma\t7\t2')
σ_C-Mg > σ^*_C-O CC[C@]1([C@:20]([O:21]1)(C)CC)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>CC[C@@:20](C)([C:10]1=CC=CC=C1)[C@](C)(CC)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][C@:23]1([C@](O1)(C)CC)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1.CC[C@]1([C@-:23](O1)C)C.[CH2:22]=[CH2:21].[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
3879

---

[H:34][C:12]1=[C:13]([C:14](=[C:1]([C:15](=[C:16]1[H:38])[H:37])[Mg:2][Br:17])[H:36])[H:35].[H:23][C:8]([H:24])([H:25])[C@@:4]1([C@:7]([O:5]1)([C:11]([H:31])([H:32])[H:33])[C:6]([H:21])([H:22])[C:3]([H:18])([H:19])[H:20])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[H:30]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '31\tsigma\t11\t2; 7\tsigma\t4\t2')
σ_C-Mg > σ^*_C-O CC[C@]1([C@:20]([O:21]1)(C)CC)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>CC[C@@:20](C)([C:10]1=CC=CC=C1)[C@](C)(CC)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]1([C@:23](O1)(C)CC)CC.C1=CC=[C:10](C=C1)[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1.CC[C@@-:23](C)O[C@:22](=[CH2:21])CC.[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
3879

---

[H:34][C:12]1=[C:13]([C:14](=[C:1]([C:15](=[C:16]1[H:38])[H:37])[Mg:2][Br:17])[H:36])[H:35].[H:23][C:8]([H:24])([H:25])[C@@:4]1([C@:7]([O:5]1)([C:11]([H:31])([H:32])[H:33])[C:6]([H:21])([H:22])[C:3]([H:18])([H:19])[H:20])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[H:30]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('13\tpi\t12\t2', '4\tsigma\t5\t2')
σ_C-Mg > σ^*_C-O CC[C@]1([C@:20]([O:21]1)(C)CC)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>CC[C@@:20](C)([C:10]1=CC=CC=C1)[C@](C)(CC)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
π_C=C > σ^*_C-O CC[C@]1([C@:20]([O:21]1)(C)CC)C.[CH:11]1=[CH:10]C=C(C=C1)[Mg]Br>>CC[C@@:20](C)([CH:10]1C=C(C=C[CH+:11]1)[Mg]Br)[C@](C)(CC)[O-:21] 10,11=10,20;20,21=21
3879

---

[H:34][C:12]1=[C:13]([C:14](=[C:1]([C:15](=[C:16]1[H:38])[H:37])[Mg:2][Br:17])[H:36])[H:35].[H:23][C:8]([H:24])([H:25])[C@@:4]1([C@:7]([O:5]1)([C:11]([H:31])([H:32])[H:33])[C:6]([H:21])([H:22])[C:3]([H:18])([H:19])[H:20])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[H:30]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('1\tsigma\t15\t2', '4\tsigma\t5\t2')
σ_C-Mg > σ^*_C-O CC[C@]1([C@:20]([O:21]1)(C)CC)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>CC[C@@:20](C)([C:10]1=CC=CC=C1)[C@](C)(CC)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > σ^*_C-O CC[C@]1([C@:20]([O:21]1)(C)CC)C.C1=CC=[C:10]([CH:11]=C1)[Mg]Br>>CC[C@@:20](C)([C:10](=CC=CC=[CH+:11])[Mg]Br)[C@](C)(CC)[O-:21] 10,11=10,20;20,21=21
3879

---

[H:34][C:12]1=[C:13]([C:14](=[C:1]([C:15](=[C:16]1[H:38])[H:37])[Mg:2][Br:17])[H:36])[H:35].[H:23][C:8]([H:24])([H:25])[C@@:4]1([C@:7]([O:5]1)([C:11]([H:31])([H:32])[H:33])[C:6]([H:21])([H:22])[C:3]([H:18])([H:19])[H:20])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[H:30]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('17\tsp3\tNone\t2', '4\tsigma\t5\t2')
σ_C-Mg > σ^*_C-O CC[C@]1([C@:20]([O:21]1)(C)CC)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>CC[C@@:20](C)([C:10]1=CC=CC=C1)[C@](C)(CC)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
n_Br > σ^*_C-O CC[C@]1([C@:20]([O:21]1)(C)CC)C.C1=CC=C(C=C1)[Mg][Br:10]>>CC[C@@](C)([C@@:20](C)(CC)[Br+:10][Mg]C1=CC=CC=C1)[O-:21] 10=20;20,21=21
3879

---

[H:34][C:12]1=[C:13]([C:14](=[C:1]([C:15](=[C:16]1[H:38])[H:37])[Mg:2][Br:17])[H:36])[H:35].[H:23][C:8]([H:24])([H:25])[C@@:4]1([C@:7]([O:5]1)([C:11]([H:31])([H:32])[H:33])[C:6]([H:21])([H:22])[C:3]([H:18])([H:19])[H:20])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[H:30]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('36\tsigma\t14\t2', '4\tsigma\t5\t2')
σ_C-Mg > σ^*_C-O CC[C@]1([C@:20]([O:21]1)(C)CC)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>CC[C@@:20](C)([C:10]1=CC=CC=C1)[C@](C)(CC)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_H-C > σ^*_C-O [H:10][C:11]1=C(C=CC=C1)[Mg]Br.CC[C@]1([C@:20]([O:21]1)(C)CC)C>>[H:10][C@:20](C)(CC)[C@](C)(CC)[O-:21].C1=C[C+:11]=C(C=C1)[Mg]Br 10,11=10,20;20,21=21
3879

---

[H:34][C:12]1=[C:13]([C:14](=[C:1]([C:15](=[C:16]1[H:38])[H:37])[Mg:2][Br:17])[H:36])[H:35].[H:23][C:8]([H:24])([H:25])[C@@:4]1([C@:7]([O:5]1)([C:11]([H:31])([H:32])[H:33])[C:6]([H:21])([H:22])[C:3]([H:18])([H:19])[H:20])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[H:30]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('37\tsigma\t15\t2', '4\tsigma\t5\t2')
σ_C-Mg > σ^*_C-O CC[C@]1([C@:20]([O:21]1)(C)CC)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>CC[C@@:20](C)([C:10]1=CC=CC=C1)[C@](C)(CC)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_H-C > σ^*_C-O [H:10][C:11]1=CC=CC=C1[Mg]Br.CC[C@]1([C@:20]([O:21]1)(C)CC)C>>[H:10][C@:20](C)(CC)[C@](C)(CC)[O-:21].C1=CC=C([C+:11]=C1)[Mg]Br 10,11=10,20;20,21=21
3879

---

[H:34][C:12]1=[C:13]([C:14](=[C:1]([C:15](=[C:16]1[H:38])[H:37])[Mg:2][Br:17])[H:36])[H:35].[H:10023][C:10008]([H:10024])([H:10025])[C@@:10004]1([C@:10007]([O:10005]1)([C:10011]([H:10031])([H:10032])[H:10033])[C:10006]([H:10021])([H:10022])[C:10003]([H:10018])([H:10019])[H:10020])[C:10009]([H:10026])([H:10027])[C:10010]([H:10028])([H:10029])[H:10030].[H:23][C:8]([H:24])([H:25])[C@@:4]1([C@:7]([O:5]1)([C:11]([H:31])([H:32])[H:33])[C:6]([H:21])([H:22])[C:3]([H:18])([H:19])[H:20])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[H:30]
('1\tsigma\t2\t2', '4\tsigma\t5\t2') ('10005\tsigma\t10007\t2', '4\tsigma\t5\t2')
σ_C-Mg > σ^*_C-O CC[C@]1([C@](O1)(C)CC)C.CC[C@]1([C@:20]([O:21]1)(C)CC)C.C1=CC=[C:10](C=C1)[Mg:11]Br>>CC[C@]1([C@](O1)(C)CC)C.CC[C@@:20](C)([C:10]1=CC=CC=C1)[C@](C)(CC)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-C > σ^*_C-O CC[C@:11]1([C@]([O:10]1)(C)CC)C.CC[C@]1([C@:20]([O:21]1)(C)CC)C.C1=CC=C(C=C1)[Mg]Br>>CC[C@@+:11](C)[C@](C)(CC)[O:10][C@:20](C)(CC)[C@](C)(CC)[O-:21].C1=CC=C(C=C1)[Mg]Br 10,11=10,20;20,21=21
3881

---

[H:30][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:29])[H:28])[C@:6]([C:7]([H:25])([H:26])[H:27])([C:4]([H:23])([H:24])[C:3]([H:20])([H:21])[H:22])[C@:14]([C:15]([H:33])([H:34])[H:35])([C:16]([H:36])([H:37])[C:17]([H:38])([H:39])[H:40])[O-:2])[H:32])[H:31].[H:1][O+:5]([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)(c1ccccc1)[C@](C)(CC)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@](C)(CC)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@@:21](C)([c:20]1ccccc1)[C@](C)(CC)[O-:10].[OH3+]>>CC[C@@-:21](C)[C@](C)(CC)[O:10][c:20]1ccccc1.[OH3+] 10=20;20,21=21
3882

---

[H:30][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:29])[H:28])[C@:6]([C:7]([H:25])([H:26])[H:27])([C:4]([H:23])([H:24])[C:3]([H:20])([H:21])[H:22])[C@:14]([C:15]([H:33])([H:34])[H:35])([C:16]([H:36])([H:37])[C:17]([H:38])([H:39])[H:40])[O-:2])[H:32])[H:31].[H:1][O+:5]([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '8\tpi\t13\t2; 12\tpi\t11\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)(c1ccccc1)[C@](C)(CC)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@](C)(CC)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC[C@@](C)([c:20]1[cH:21][cH:22][cH:23]cc1)[C@](C)(CC)[O-:10].[OH3+]>>[cH-:23]=cc=[c:20]1[C@]([C@]([O:10]1)(C)CC)(C)CC.[cH:22]=[cH:21].[OH3+] 10=20;20,21=21,22;22,23=23
3882

---

[H:30][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:29])[H:28])[C@:6]([C:7]([H:25])([H:26])[H:27])([C:4]([H:23])([H:24])[C:3]([H:20])([H:21])[H:22])[C@:14]([C:15]([H:33])([H:34])[H:35])([C:16]([H:36])([H:37])[C:17]([H:38])([H:39])[H:40])[O-:2])[H:32])[H:31].[H:1][O+:5]([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '11\tpi\t12\t2; 13\tpi\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)(c1ccccc1)[C@](C)(CC)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@](C)(CC)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC[C@@](C)([c:23]1[cH:22][cH:21][cH:20]cc1)[C@](C)(CC)[O-:10].[OH3+]>>[cH:21]=[cH:22].CC[C@]1([c-:23]cc[cH:20][O:10][C@@]1(C)CC)C.[OH3+] 10=20;20,21=21,22;22,23=23
3882

---

[H:30][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:29])[H:28])[C@:6]([C:7]([H:25])([H:26])[H:27])([C:4]([H:23])([H:24])[C:3]([H:20])([H:21])[H:22])[C@:14]([C:15]([H:33])([H:34])[H:35])([C:16]([H:36])([H:37])[C:17]([H:38])([H:39])[H:40])[O-:2])[H:32])[H:31].[H:1][O+:5]([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '17\tsigma\t38\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)(c1ccccc1)[C@](C)(CC)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@](C)(CC)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C[C@@](C)([C@@](C)(CC)c1ccccc1)[O-:10].[OH3+]>>[H-:21].CC[C@@](C)(c1ccccc1)[C@@]2(C[CH2:20][O:10]2)C.[OH3+] 10=20;20,21=21
3882

---

[H:30][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:29])[H:28])[C@:6]([C:7]([H:25])([H:26])[H:27])([C:4]([H:23])([H:24])[C:3]([H:20])([H:21])[H:22])[C@:14]([C:15]([H:33])([H:34])[H:35])([C:16]([H:36])([H:37])[C:17]([H:38])([H:39])[H:40])[O-:2])[H:32])[H:31].[H:1][O+:5]([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '38\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)(c1ccccc1)[C@](C)(CC)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@](C)(CC)c1ccccc1.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[C@@](C)([C@@](C)(CC)c1ccccc1)[O-:10].[OH3+]>>[H:20][O:10][C@@](C)(C[CH2-:21])[C@@](C)(CC)c1ccccc1.[OH3+] 10=20;20,21=21
3882

---

[H:30][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:29])[H:28])[C@:6]([C:7]([H:25])([H:26])[H:27])([C:4]([H:23])([H:24])[C:3]([H:20])([H:21])[H:22])[C@:14]([C:15]([H:33])([H:34])[H:35])([C:16]([H:36])([H:37])[C:17]([H:38])([H:39])[H:40])[O-:2])[H:32])[H:31].[H:1][O+:5]([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('12\tsigma\t13\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)(c1ccccc1)[C@](C)(CC)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@](C)(CC)c1ccccc1.[OH2:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)(c1[cH:11][cH:10]ccc1)[C@](C)(CC)[O-]>>[H:20][cH:10]1cccc([cH+:11]1)[C@](C)(CC)[C@](C)(CC)[O-].[OH2:21] 10,11=10,20;20,21=21
3882

---

[H:30][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:29])[H:28])[C@:6]([C:7]([H:25])([H:26])[H:27])([C:4]([H:23])([H:24])[C:3]([H:20])([H:21])[H:22])[C@:14]([C:15]([H:33])([H:34])[H:35])([C:16]([H:36])([H:37])[C:17]([H:38])([H:39])[H:40])[O-:2])[H:32])[H:31].[H:1][O+:5]([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('38\tsigma\t17\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC[C@@](C)(c1ccccc1)[C@](C)(CC)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@](C)(CC)c1ccccc1.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C[C@@](C)([C@@](C)(CC)c1ccccc1)[O-].[H:20][OH2+:21]>>[H:10][H:20].CC[C@@](C)(c1ccccc1)[C@](C)(C[CH2+:11])[O-].[OH2:21] 10,11=10,20;20,21=21
3882

---

[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[F:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '21\tsigma\t6\t2; 5\tsigma\t20\t2')
n_O > π^*_C=C CC[O-:10].C1=C[C:21](=[C:20](C=C1)F)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1[N+](=O)[O-])F.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][C:22]1=[C:21](C(=C(C=C1)[N+](=O)[O-])F)[H:20].CC[O-:10].[Na+]>>[H-:23].[H:20][O:10]CC.C1=CC(=C([C:21]#[C:22]1)F)[N+](=O)[O-].[Na+] 10=20;20,21=21,22;22,23=23
3885

---

[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[F:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tsigma\t21\t2')
n_O > π^*_C=C CC[O-:10].C1=C[C:21](=[C:20](C=C1)F)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1[N+](=O)[O-])F.[Na+] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-H [H:23][C:22]1=CC=C[C:20](=[C:21]1F)[N+](=O)[O-].CC[O-:10].[Na+]>>[H-:23].CC[O:10][C:20]1(C=CC=[C:22]=[C:21]1F)[N+](=O)[O-].[Na+] 10=20;20,21=21,22;22,23=23
3885

---

[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[F:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tpi\t5\t2; 8\tpi\t7\t2', '1\tpi\t2\t2')
n_O > π^*_C=C CC[O-:10].C1=C[C:21](=[C:20](C=C1)F)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1[N+](=O)[O-])F.[Na+] 10=20;20,21=21
π_C=C > π_C=C > π^*_C=C CC[O-].[CH:12]1=[CH:13][C:21](=[C:20]([CH:10]=[CH:11]1)F)[N+](=O)[O-].[Na+]>>CC[O-].[CH:11]1=[CH:12][CH+:13][C-:21]([C:20](=[CH:10]1)F)[N+](=O)[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21
3885

---

[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[F:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('15\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π^*_C=C CC[O-:10].C1=C[C:21](=[C:20](C=C1)F)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1[N+](=O)[O-])F.[Na+] 10=20;20,21=21
σ_H-C > π^*_C=C [H:10][CH2:11]C[O-].C1=C[C:21](=[C:20](C=C1)F)[N+](=O)[O-].[Na+]>>[H:10][C:20]1(C=CC=C[C-:21]1[N+](=O)[O-])F.[CH2+:11]C[O-].[Na+] 10,11=10,20;20,21=21
3885

---

[H:10023][C:10008]1=[C:10007]([C:10002](=[C:10001]([C:10006](=[C:10005]1[H:10020])[H:10021])[F:10013])[N+:10009](=[O:10011])[O-:10012])[H:10022].[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[F:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsigma\t10009\t2', '1\tpi\t2\t2')
n_O > π^*_C=C CC[O-:10].C1=CC(=C(C=C1)F)[N+](=O)[O-].C1=C[C:21](=[C:20](C=C1)F)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1[N+](=O)[O-])F.C1=CC(=C(C=C1)F)[N+](=O)[O-].[Na+] 10=20;20,21=21
σ_C-N > π^*_C=C CC[O-].C1=C[C:10](=C(C=C1)F)[N+:11](=O)[O-].C1=C[C:21](=[C:20](C=C1)F)[N+](=O)[O-].[Na+]>>CC[O-].C1=C[C-:21]([C:20](C=C1)([C:10]2=C(C=CC=C2)F)F)[N+](=O)[O-].[N+2:11](=O)[O-].[Na+] 10,11=10,20;20,21=21
3887

---

[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[F:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2')
n_C > σ^*_C-F CCO[C@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[F:21]>>CCO[C@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].[F-:21] 10=20;20,21=21
n_C > π^*_C=C CCO[C@]1(C=C[CH:21]=[CH:20][C-:10]1[N+](=O)[O-])F>>CCO[C@]1(C=C[CH-:21][CH:20]=[C:10]1[N+](=O)[O-])F 10=20;20,21=21
3888

---

[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[F:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '17\tsigma\t4\t2')
n_C > σ^*_C-F CCO[C@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[F:21]>>CCO[C@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].[F-:21] 10=20;20,21=21
n_C > σ^*_H-C [H:20][CH:21](C)O[C@]1(C=CC=C[C-:10]1[N+](=O)[O-])F>>[H:20][C:10]1(C=CC=C[C@@]1(O[CH-:21]C)F)[N+](=O)[O-] 10=20;20,21=21
3888

---

[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[F:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('12\tpi\t11\t2; 2\tsp3\tNone\t2', '1\tsigma\t10\t2')
n_C > σ^*_C-F CCO[C@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[F:21]>>CCO[C@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].[F-:21] 10=20;20,21=21
n_C > π_O=N > σ^*_C-F CCO[C@:20]1(C=CC=C[C-:12]1[N+:11](=[O:10])[O-])[F:21]>>CCO[C@:20]12C=CC=C[C:12]1=[N+:11]([O:10]2)[O-].[F-:21] 10,11=10,20;12=11;20,21=21
3888

---

[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[F:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('22\tsigma\t9\t2', '1\tsigma\t10\t2')
n_C > σ^*_C-F CCO[C@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[F:21]>>CCO[C@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].[F-:21] 10=20;20,21=21
σ_H-C > σ^*_C-F [H:10][C:11]1=CC=C[C@@:20]([C-]1[N+](=O)[O-])(OCC)[F:21]>>[H:10][C@:20]1(C=CC=[C+:11][C-]1[N+](=O)[O-])OCC.[F-:21] 10,11=10,20;20,21=21
3888

---

[H:10022][C:10009]1=[C:10008]([C:10007](=[C:10006]([C@@:10001]([C-:10002]1[N+:10011](=[O:10012])[O-:10013])([O:10005][C:10004]([H:10017])([H:10018])[C:10003]([H:10014])([H:10015])[H:10016])[F:10010])[H:10019])[H:10020])[H:10021].[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[F:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '10008\tpi\t10009\t2; 10002\tsigma\t10001\t2')
n_C > σ^*_C-F CCO[C@]1(C=CC=C[C-]1[N+](=O)[O-])F.CCO[C@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[F:21]>>CCO[C@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].CCO[C@]1(C=CC=C[C-]1[N+](=O)[O-])F.[F-:21] 10=20;20,21=21
n_C > π^*_C=C > σ^*_C-C CCO[C@:23]1(C=C[CH:20]=[CH:21][C-:22]1[N+](=O)[O-])F.CCO[C@]1(C=CC=C[C-:10]1[N+](=O)[O-])F>>CCO[C@-:23](C=C[CH:20]([CH:21]=[C-:22][N+](=O)[O-])[C:10]1(C=CC=C[C@@]1(OCC)F)[N+](=O)[O-])F 10=20;20,21=21,22;22,23=23
3889

---

[H:10022][C:10009]1=[C:10008]([C:10007](=[C:10006]([C@@:10001]([C-:10002]1[N+:10011](=[O:10012])[O-:10013])([O:10005][C:10004]([H:10017])([H:10018])[C:10003]([H:10014])([H:10015])[H:10016])[F:10010])[H:10019])[H:10020])[H:10021].[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[F:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '10012\tpi\t10011\t2; 10002\tsigma\t10001\t2')
n_C > σ^*_C-F CCO[C@]1(C=CC=C[C-]1[N+](=O)[O-])F.CCO[C@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[F:21]>>CCO[C@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].CCO[C@]1(C=CC=C[C-]1[N+](=O)[O-])F.[F-:21] 10=20;20,21=21
n_C > π^*_O=N > σ^*_C-C CCO[C@:23]1(C=CC=C[C-:22]1[N+:21](=[O:20])[O-])F.CCO[C@]1(C=CC=C[C-:10]1[N+](=O)[O-])F>>CCO[C@-:23](C=CC=C[C-:22]=[N+:21]([O-])[O:20][C:10]1(C=CC=C[C@@]1(OCC)F)[N+](=O)[O-])F 10=20;20,21=21,22;22,23=23
3889

---

[H:10022][C:10009]1=[C:10008]([C:10007](=[C:10006]([C@@:10001]([C-:10002]1[N+:10011](=[O:10012])[O-:10013])([O:10005][C:10004]([H:10017])([H:10018])[C:10003]([H:10014])([H:10015])[H:10016])[F:10010])[H:10019])[H:10020])[H:10021].[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[F:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('10007\tpi\t10006\t2; 10001\tsigma\t10005\t2', '1\tsigma\t10\t2')
n_C > σ^*_C-F CCO[C@]1(C=CC=C[C-]1[N+](=O)[O-])F.CCO[C@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[F:21]>>CCO[C@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].CCO[C@]1(C=CC=C[C-]1[N+](=O)[O-])F.[F-:21] 10=20;20,21=21
σ_C-O > π_C=C > σ^*_C-F CC[O:13][C@:12]1([CH:11]=[CH:10]C=C[C-]1[N+](=O)[O-])F.CCO[C@:20]1(C=CC=C[C-]1[N+](=O)[O-])[F:21]>>CC[O+:13].CCO[C@@:20]1(C=CC=C[C-]1[N+](=O)[O-])[CH:10]2C=C[C-]([C@:12](=[CH:11]2)F)[N+](=O)[O-].[F-:21] 10,11=10,20;12,13=11,12;20,21=21
3890

---

[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[F:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_C > σ^*_C-F CCO[C@@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[F:21]>>CCO[C@@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].[F-:21] 10=20;20,21=21
n_C > σ^*_C-C CCO[C@@:21]1([CH:20]=CC=C[C-:10]1[N+](=O)[O-])F>>CCO[C@@-:21]([C:10]1(C=CC=[CH:20]1)[N+](=O)[O-])F 10=20;20,21=21
3891

---

[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[F:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_C > σ^*_C-F CCO[C@@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[F:21]>>CCO[C@@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].[F-:21] 10=20;20,21=21
n_C > σ^*_C-C CCO[C@@]1(C=[CH:20][CH:21]=C[C-:10]1[N+](=O)[O-])F>>CCO[C@@]1(C=[CH:20][C:10]1(C=[CH-:21])[N+](=O)[O-])F 10=20;20,21=21
3891

---

[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[F:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '11\tsigma\t13\t2')
n_C > σ^*_C-F CCO[C@@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[F:21]>>CCO[C@@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].[F-:21] 10=20;20,21=21
n_C > σ^*_N-O CCO[C@@]1(C=CC=C[C-:10]1[N+:20](=O)[O-:21])F>>CCO[C@@]1(C=CC=C[C:10]1=[N+:20]=O)F.[O-2:21] 10=20;20,21=21
3891

---

[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[Cl:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '1\tsigma\t13\t2')
n_O > π^*_C=C CC[O-:10].C1=C[C:21](=[C:20](C=C1)Cl)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1[N+](=O)[O-])Cl.[Na+] 10=20;20,21=21
n_O > σ^*_C-Cl CC[O-:10].C1=CC(=[C:20](C=C1)[Cl:21])[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1=C(C=CC=C1)[N+](=O)[O-].[Na+].[Cl-:21] 10=20;20,21=21
3894

---

[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[Cl:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '8\tsigma\t5\t2')
n_O > π^*_C=C CC[O-:10].C1=C[C:21](=[C:20](C=C1)Cl)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1[N+](=O)[O-])Cl.[Na+] 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].[CH:20]1=CC(=C(C=[CH:21]1)Cl)[N+](=O)[O-].[Na+]>>CC[O:10][CH:20]=CC(=C(C=[CH-:21])Cl)[N+](=O)[O-].[Na+] 10=20;20,21=21
3894

---

[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[Cl:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '21\tsigma\t6\t2')
n_O > π^*_C=C CC[O-:10].C1=C[C:21](=[C:20](C=C1)Cl)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1[N+](=O)[O-])Cl.[Na+] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21]1=CC=CC(=C1Cl)[N+](=O)[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.C1=CC(=C([C-:21]=C1)Cl)[N+](=O)[O-].[Na+] 10=20;20,21=21
3894

---

[H:10023][C:10008]1=[C:10007]([C:10002](=[C:10001]([C:10006](=[C:10005]1[H:10020])[H:10021])[Cl:10013])[N+:10009](=[O:10011])[O-:10012])[H:10022].[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[Cl:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10013\t2', '1\tpi\t2\t2')
n_O > π^*_C=C CC[O-:10].C1=CC(=C(C=C1)Cl)[N+](=O)[O-].C1=C[C:21](=[C:20](C=C1)Cl)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1[N+](=O)[O-])Cl.C1=CC(=C(C=C1)Cl)[N+](=O)[O-].[Na+] 10=20;20,21=21
σ_C-Cl > π^*_C=C CC[O-].C1=CC(=[C:10](C=C1)[Cl:11])[N+](=O)[O-].C1=C[C:21](=[C:20](C=C1)Cl)[N+](=O)[O-].[Na+]>>CC[O-].C1=C[C-:21]([C:20](C=C1)([C:10]2=C(C=CC=C2)[N+](=O)[O-])Cl)[N+](=O)[O-].[Na+].[Cl+:11] 10,11=10,20;20,21=21
3896

---

[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[Cl:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '14\tsigma\t3\t2; 4\tsigma\t5\t2')
n_C > σ^*_C-Cl CCO[C@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[Cl:21]>>CCO[C@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].[Cl-:21] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23][C@]1(C=CC=C[C-:10]1[N+](=O)[O-])Cl>>[H:20][C:10]1(C=CC=C[C@@]1([O-:23])Cl)[N+](=O)[O-].[CH2:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
3897

---

[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[Cl:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2')
n_C > σ^*_C-Cl CCO[C@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[Cl:21]>>CCO[C@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].[Cl-:21] 10=20;20,21=21
n_C > π^*_C=C CCO[C@]1(C=C[CH:21]=[CH:20][C-:10]1[N+](=O)[O-])Cl>>CCO[C@]1(C=C[CH-:21][CH:20]=[C:10]1[N+](=O)[O-])Cl 10=20;20,21=21
3897

---

[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[Cl:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '12\tpi\t11\t2')
n_C > σ^*_C-Cl CCO[C@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[Cl:21]>>CCO[C@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].[Cl-:21] 10=20;20,21=21
n_C > π^*_O=N CCO[C@]1(C=CC=C[C-:10]1[N+:21](=[O:20])[O-])Cl>>CCO[C@]1(C=CC=C[C:10]12[N:21]([O:20]2)[O-])Cl 10=20;20,21=21
3897

---

[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[Cl:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '17\tsigma\t4\t2')
n_C > σ^*_C-Cl CCO[C@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[Cl:21]>>CCO[C@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].[Cl-:21] 10=20;20,21=21
n_C > σ^*_H-C [H:20][CH:21](C)O[C@]1(C=CC=C[C-:10]1[N+](=O)[O-])Cl>>[H:20][C:10]1(C=CC=C[C@@]1(O[CH-:21]C)Cl)[N+](=O)[O-] 10=20;20,21=21
3897

---

[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[Cl:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '21\tsigma\t8\t2')
n_C > σ^*_C-Cl CCO[C@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[Cl:21]>>CCO[C@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].[Cl-:21] 10=20;20,21=21
n_C > σ^*_H-C [H:20][C:21]1=C[C-:10]([C@](C=C1)(OCC)Cl)[N+](=O)[O-]>>[H:20][C:10]1(C=[C-:21]C=C[C@@]1(OCC)Cl)[N+](=O)[O-] 10=20;20,21=21
3897

---

[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[Cl:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('20\tsigma\t7\t2', '1\tsigma\t10\t2')
n_C > σ^*_C-Cl CCO[C@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[Cl:21]>>CCO[C@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][C:11]1=C[C@@:20]([C-](C=C1)[N+](=O)[O-])(OCC)[Cl:21]>>[H:10][C@:20]1(C=[C+:11]C=C[C-]1[N+](=O)[O-])OCC.[Cl-:21] 10,11=10,20;20,21=21
3897

---

[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[Cl:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '4\tsigma\t17\t2')
n_C > σ^*_C-Cl CCO[C@@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[Cl:21]>>CCO[C@@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].[Cl-:21] 10=20;20,21=21
n_C > σ^*_C-H [H:21][CH:20](C)O[C@@]1(C=CC=C[C-:10]1[N+](=O)[O-])Cl>>[H-:21].C[CH:20]1[C:10]2(C=CC=C[C@]2(O1)Cl)[N+](=O)[O-] 10=20;20,21=21
3900

---

[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[Cl:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '14\tsigma\t3\t2')
n_C > σ^*_C-Cl CCO[C@@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[Cl:21]>>CCO[C@@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].[Cl-:21] 10=20;20,21=21
n_C > σ^*_H-C [H:20][CH2:21]CO[C@@]1(C=CC=C[C-:10]1[N+](=O)[O-])Cl>>[H:20][C:10]1(C=CC=C[C@]1(OC[CH2-:21])Cl)[N+](=O)[O-] 10=20;20,21=21
3900

---

[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[Cl:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '20\tsigma\t7\t2')
n_C > σ^*_C-Cl CCO[C@@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[Cl:21]>>CCO[C@@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].[Cl-:21] 10=20;20,21=21
n_C > σ^*_H-C [H:20][C:21]1=C[C@]([C-:10](C=C1)[N+](=O)[O-])(OCC)Cl>>[H:20][C:10]1(C=C[C-:21]=C[C@]1(OCC)Cl)[N+](=O)[O-] 10=20;20,21=21
3900

---

[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[Cl:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('9\tpi\t8\t2; 7\tsigma\t20\t2', '1\tsigma\t10\t2')
n_C > σ^*_C-Cl CCO[C@@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[Cl:21]>>CCO[C@@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].[Cl-:21] 10=20;20,21=21
σ_C-H > π_C=C > σ^*_C-Cl [H:13][C:12]1=C[C@:20]([C-]([CH:10]=[CH:11]1)[N+](=O)[O-])(OCC)[Cl:21]>>[H+:13].CCO[C@:20]12C=[C:12]=[CH:11][CH:10]1[C-]2[N+](=O)[O-].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
3900

---

[H:10022][C:10009]1=[C:10008]([C:10007](=[C:10006]([C@:10001]([C-:10002]1[N+:10011](=[O:10012])[O-:10013])([O:10005][C:10004]([H:10017])([H:10018])[C:10003]([H:10014])([H:10015])[H:10016])[Cl:10010])[H:10019])[H:10020])[H:10021].[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[Cl:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10009\t2')
n_C > σ^*_C-Cl CCO[C@@]1(C=CC=C[C-]1[N+](=O)[O-])Cl.CCO[C@@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[Cl:21]>>CCO[C@@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].CCO[C@@]1(C=CC=C[C-]1[N+](=O)[O-])Cl.[Cl-:21] 10=20;20,21=21
n_C > σ^*_C-C CCO[C@@]1(C=CC=[CH:21][C-:20]1[N+](=O)[O-])Cl.CCO[C@@]1(C=CC=C[C-:10]1[N+](=O)[O-])Cl>>CCO[C@@]1(C=CC=C[C:10]1([C-:20]([C@@](C=CC=[CH-:21])(OCC)Cl)[N+](=O)[O-])[N+](=O)[O-])Cl 10=20;20,21=21
3901

---

[H:10022][C:10009]1=[C:10008]([C:10007](=[C:10006]([C@:10001]([C-:10002]1[N+:10011](=[O:10012])[O-:10013])([O:10005][C:10004]([H:10017])([H:10018])[C:10003]([H:10014])([H:10015])[H:10016])[Cl:10010])[H:10019])[H:10020])[H:10021].[H:22][C:9]1=[C:8]([C:7](=[C:6]([C@:1]([C-:2]1[N+:11](=[O:12])[O-:13])([O:5][C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[Cl:10])[H:19])[H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('10007\tpi\t10006\t2; 10001\tsigma\t10005\t2', '1\tsigma\t10\t2')
n_C > σ^*_C-Cl CCO[C@@]1(C=CC=C[C-]1[N+](=O)[O-])Cl.CCO[C@@:20]1(C=CC=C[C-:10]1[N+](=O)[O-])[Cl:21]>>CCO[C@@:20]1=[C:10](C=CC=C1)[N+](=O)[O-].CCO[C@@]1(C=CC=C[C-]1[N+](=O)[O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-O > π_C=C > σ^*_C-Cl CC[O:13][C@@:12]1([CH:11]=[CH:10]C=C[C-]1[N+](=O)[O-])Cl.CCO[C@@:20]1(C=CC=C[C-]1[N+](=O)[O-])[Cl:21]>>CC[O+:13].CCO[C@:20]1(C=CC=C[C-]1[N+](=O)[O-])[CH:10]2C=C[C-]([C@@:12](=[CH:11]2)Cl)[N+](=O)[O-].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
3902

---

[H:21][C:8]1=[C:7]([C:1](=[C:2]([C:3](=[C:4]1[N+:11](=[O:12])[O-:13])[H:22])[H:23])[I:9])[H:20].[H:15][C:5]([H:16])([H:17])[C:6]([H:18])([H:19])[O-:10].[Na+:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('10\tsp3\tNone\t2', '18\tsigma\t6\t2; 5\tsigma\t15\t2')
n_O > π^*_C=C > π^*_C=C CC[O-:10].C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>CC[O:10][C:20]1(C=C[C-:23]([CH:22]=[CH:21]1)[N+](=O)[O-])I.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].C1=CC(=CC=C1[N+](=O)[O-])I.[Na+]>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].C1=CC(=CC=C1[N+](=O)[O-])I.[Na+] 10=20;20,21=21,22;22,23=23
3903

---

[H:21][C:8]1=[C:7]([C:1](=[C:2]([C:3](=[C:4]1[N+:11](=[O:12])[O-:13])[H:22])[H:23])[I:9])[H:20].[H:15][C:5]([H:16])([H:17])[C:6]([H:18])([H:19])[O-:10].[Na+:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('10\tsp3\tNone\t2', '3\tpi\t4\t2; 8\tpi\t7\t2')
n_O > π^*_C=C > π^*_C=C CC[O-:10].C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>CC[O:10][C:20]1(C=C[C-:23]([CH:22]=[CH:21]1)[N+](=O)[O-])I.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=C > π^*_C=C CC[O-:10].[CH:22]1=[CH:23]C(=C[CH:20]=[C:21]1[N+](=O)[O-])I.[Na+]>>CC[O:10][CH:20]1C=C([CH-:23][CH:22]=[C:21]1[N+](=O)[O-])I.[Na+] 10=20;20,21=21,22;22,23=23
3903

---

[H:21][C:8]1=[C:7]([C:1](=[C:2]([C:3](=[C:4]1[N+:11](=[O:12])[O-:13])[H:22])[H:23])[I:9])[H:20].[H:15][C:5]([H:16])([H:17])[C:6]([H:18])([H:19])[O-:10].[Na+:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('10\tsp3\tNone\t2', '22\tsigma\t3\t2; 2\tpi\t1\t2')
n_O > π^*_C=C > π^*_C=C CC[O-:10].C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>CC[O:10][C:20]1(C=C[C-:23]([CH:22]=[CH:21]1)[N+](=O)[O-])I.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=C [H:20][C:21]1=C(C=C[C:23](=[CH:22]1)I)[N+](=O)[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.C1=CC(=[C:21]=[CH:22][C-:23]1I)[N+](=O)[O-].[Na+] 10=20;20,21=21,22;22,23=23
3903

---

[H:21][C:8]1=[C:7]([C:1](=[C:2]([C:3](=[C:4]1[N+:11](=[O:12])[O-:13])[H:22])[H:23])[I:9])[H:20].[H:15][C:5]([H:16])([H:17])[C:6]([H:18])([H:19])[O-:10].[Na+:14]
('10\tsp3\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('12\tsp2\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2')
n_O > π^*_C=C > π^*_C=C CC[O-:10].C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>CC[O:10][C:20]1(C=C[C-:23]([CH:22]=[CH:21]1)[N+](=O)[O-])I.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=C > π^*_C=C CC[O-].C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=[O:10])[O-])I.[Na+]>>CC[O-].C1=C[C:20]2([CH:21]=[CH:22][C-:23]1[N+](=[O+:10]2)[O-])I.[Na+] 10=20;20,21=21,22;22,23=23
3903

---

[H:15][C:7]1=[C:6]([C:1](=[C:2]([C:3](=[C:4]1[N+:9](=[O:11])[O-:12])[H:16])[H:17])[I:8])[H:14].[C-:10]#[N:5].[Na+:13]
('10\tsp\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('10\tsp\tNone\t2', '6\tpi\t7\t2; 4\tsigma\t9\t2')
n_C > π^*_C=C > π^*_C=C [C-:10]#N.C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>C1=C[C:20]([CH:21]=[CH:22][C-:23]1[N+](=O)[O-])([C:10]#N)I.[Na+] 10=20;20,21=21,22;22,23=23
n_C > π^*_C=C > σ^*_C-N [C-:10]#N.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I.[Na+]>>C1=[C:22]=[CH:21][CH:20](C(=C1)I)[C:10]#N.[N:23](=O)[O-].[Na+] 10=20;20,21=21,22;22,23=23
3906

---

[H:15][C:7]1=[C:6]([C:1](=[C:2]([C:3](=[C:4]1[N+:9](=[O:11])[O-:12])[H:16])[H:17])[I:8])[H:14].[C-:10]#[N:5].[Na+:13]
('10\tsp\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('10\tsp\tNone\t2', '11\tpi\t9\t2')
n_C > π^*_C=C > π^*_C=C [C-:10]#N.C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>C1=C[C:20]([CH:21]=[CH:22][C-:23]1[N+](=O)[O-])([C:10]#N)I.[Na+] 10=20;20,21=21,22;22,23=23
n_C > π^*_O=N [C-:10]#N.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I.[Na+]>>C1=CC(=CC=C1[N:21]([O-])[O:20][C:10]#N)I.[Na+] 10=20;20,21=21
3906

---

[H:15][C:7]1=[C:6]([C:1](=[C:2]([C:3](=[C:4]1[N+:9](=[O:11])[O-:12])[H:16])[H:17])[I:8])[H:14].[C-:10]#[N:5].[Na+:13]
('10\tsp\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('7\tpi\t6\t2', '1\tpi\t2\t2; 3\tpi\t4\t2')
n_C > π^*_C=C > π^*_C=C [C-:10]#N.C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>C1=C[C:20]([CH:21]=[CH:22][C-:23]1[N+](=O)[O-])([C:10]#N)I.[Na+] 10=20;20,21=21,22;22,23=23
π_C=C > π^*_C=C > π^*_C=C [C-]#N.[CH:10]1=[CH:11][C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>[C-]#N.[CH:22]1=[CH:21][C:20]2([CH+:11][CH:10]2[C-:23]1[N+](=O)[O-])I.[Na+] 10,11=10,20;20,21=21,22;22,23=23
3906

---

[H:15][C:7]1=[C:6]([C:1](=[C:2]([C:3](=[C:4]1[N+:9](=[O:11])[O-:12])[H:16])[H:17])[I:8])[H:14].[C-:10]#[N:5].[Na+:13]
('10\tsp\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('14\tsigma\t6\t2', '1\tpi\t2\t2; 3\tpi\t4\t2')
n_C > π^*_C=C > π^*_C=C [C-:10]#N.C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>C1=C[C:20]([CH:21]=[CH:22][C-:23]1[N+](=O)[O-])([C:10]#N)I.[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > π^*_C=C > π^*_C=C [H:10][C:11]1=C[C:23](=[CH:22][CH:21]=[C:20]1I)[N+](=O)[O-].[C-]#N.[Na+]>>[H:10][C:20]1([CH:21]=[CH:22][C-:23](C=[C+:11]1)[N+](=O)[O-])I.[C-]#N.[Na+] 10,11=10,20;20,21=21,22;22,23=23
3906

---

[H:10015][C:10007]1=[C:10006]([C:10001](=[C:10002]([C:10003](=[C:10004]1[N+:10009](=[O:10011])[O-:10012])[H:10016])[H:10017])[I:10008])[H:10014].[H:15][C:7]1=[C:6]([C:1](=[C:2]([C:3](=[C:4]1[N+:9](=[O:11])[O-:12])[H:16])[H:17])[I:8])[H:14].[C-:10]#[N:5].[Na+:13]
('10\tsp\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('10001\tsigma\t10006\t2', '1\tpi\t2\t2; 3\tpi\t4\t2')
n_C > π^*_C=C > π^*_C=C [C-:10]#N.C1=CC(=CC=C1[N+](=O)[O-])I.C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>C1=C[C:20]([CH:21]=[CH:22][C-:23]1[N+](=O)[O-])([C:10]#N)I.C1=CC(=CC=C1[N+](=O)[O-])I.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=C [C-]#N.C1=[CH:11][C:10](=CC=C1[N+](=O)[O-])I.C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>[CH+:11]=CC(=CC=[C:10]([C:20]1(C=C[C-:23]([CH:22]=[CH:21]1)[N+](=O)[O-])I)I)[N+](=O)[O-].[C-]#N.[Na+] 10,11=10,20;20,21=21,22;22,23=23
3908

---

[H:10015][C:10007]1=[C:10006]([C:10001](=[C:10002]([C:10003](=[C:10004]1[N+:10009](=[O:10011])[O-:10012])[H:10016])[H:10017])[I:10008])[H:10014].[H:15][C:7]1=[C:6]([C:1](=[C:2]([C:3](=[C:4]1[N+:9](=[O:11])[O-:12])[H:16])[H:17])[I:8])[H:14].[C-:10]#[N:5].[Na+:13]
('10\tsp\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('10001\tsigma\t10008\t2', '1\tpi\t2\t2; 3\tpi\t4\t2')
n_C > π^*_C=C > π^*_C=C [C-:10]#N.C1=CC(=CC=C1[N+](=O)[O-])I.C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>C1=C[C:20]([CH:21]=[CH:22][C-:23]1[N+](=O)[O-])([C:10]#N)I.C1=CC(=CC=C1[N+](=O)[O-])I.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-I > π^*_C=C > π^*_C=C [C-]#N.C1=C[C:10](=CC=C1[N+](=O)[O-])[I:11].C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>[C-]#N.C1=C[C:20]([CH:21]=[CH:22][C-:23]1[N+](=O)[O-])([C:10]2=CC=C(C=C2)[N+](=O)[O-])I.[Na+].[I+:11] 10,11=10,20;20,21=21,22;22,23=23
3908

---

[H:19][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[F:12])[H:21])[H:20].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1ccccc1F.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C:22](c1ccccc1F)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C:C > σ^*_C-C CC[O-:10].C[C:23](=O)[c:22]1[cH:21][cH:20]ccc1F.[Na+]>>CC[O:10][cH:20]1[cH]cc([c:22][cH:21]1)F.C[C-:23]=O.[Na+] 10=20;20,21=21,22;22,23=23
3909

---

[H:19][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[F:12])[H:21])[H:20].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1ccccc1F.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C:22](c1ccccc1F)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][CH2:21][O-:10].CC(=O)c1ccccc1F.[Na+]>>CC(=O)c1ccccc1F.[CH3:20][O:10][CH2-:21].[Na+] 10=20;20,21=21
3909

---

[H:19][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[F:12])[H:21])[H:20].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1ccccc1F.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C:22](c1ccccc1F)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][c:21]1ccc(c(c1)F)C(=O)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(=O)c1cc[c-:21]cc1F.[Na+] 10=20;20,21=21
3909

---

[H:31][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:30])[C:8](=[C:7]([H:28])[H:29])[O-:9])[F:20])[H:33])[H:32].[H:25][c:6]1[c:10]([c:11]([c:12]([c:4]([c:5]1[H:24])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[F:13])[H:27])[H:26]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2; 4\tsigma\t5\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccccc1F.[CH2:10]=[C:11](c1ccccc1F)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccccc1F)(c2ccccc2F)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_C-C C[C:21](=[O:20])[c:22]1[cH:23]cccc1F.[CH2:10]=[C:11](c1ccccc1F)[O-:12]>>[cH-:23]=cc=cc(=[c:22]=[C:21](C)[O:20][CH2:10][C:11](=[O:12])c1ccccc1F)F 10,11=10,20;12=11;20,21=21,22;22,23=23
3912

---

[H:31][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:30])[C:8](=[C:7]([H:28])[H:29])[O-:9])[F:20])[H:33])[H:32].[H:25][c:6]1[c:10]([c:11]([c:12]([c:4]([c:5]1[H:24])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[F:13])[H:27])[H:26]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '26\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccccc1F.[CH2:10]=[C:11](c1ccccc1F)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccccc1F)(c2ccccc2F)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][c:21]1ccc([c:23]([cH:22]1)F)C(=O)C.[CH2:10]=[C:11](c1ccccc1F)[O-:12]>>[H:20][CH2:10][C:11](=[O:12])c1ccccc1F.[cH:22]=[c:21]c=cc(=[c-:23]F)C(=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
3912

---

[H:31][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:30])[C:8](=[C:7]([H:28])[H:29])[O-:9])[F:20])[H:33])[H:32].[H:25][c:6]1[c:10]([c:11]([c:12]([c:4]([c:5]1[H:24])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[F:13])[H:27])[H:26]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '16\tsigma\t17\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccccc1F.[CH2:10]=[C:11](c1ccccc1F)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccccc1F)(c2ccccc2F)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CC(=O)c1ccccc1F.[CH2:10]=[C:11](c1c[cH:20][cH:21]cc1F)[O-:12]>>[cH-:21]=cc(=c1c[cH:20][CH2:10][C:11]1=[O:12])F.CC(=O)c1ccccc1F 10,11=10,20;12=11;20,21=21
3912

---

[H:31][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:30])[C:8](=[C:7]([H:28])[H:29])[O-:9])[F:20])[H:33])[H:32].[H:25][c:6]1[c:10]([c:11]([c:12]([c:4]([c:5]1[H:24])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[F:13])[H:27])[H:26]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '17\tsigma\t16\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccccc1F.[CH2:10]=[C:11](c1ccccc1F)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccccc1F)(c2ccccc2F)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CC(=O)c1ccccc1F.[CH2:10]=[C:11](c1c[cH:21][cH:20]cc1F)[O-:12]>>[cH-:21]=cc1c(c[cH:20][CH2:10][C:11]1=[O:12])F.CC(=O)c1ccccc1F 10,11=10,20;12=11;20,21=21
3912

---

[H:31][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:30])[C:8](=[C:7]([H:28])[H:29])[O-:9])[F:20])[H:33])[H:32].[H:25][c:6]1[c:10]([c:11]([c:12]([c:4]([c:5]1[H:24])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[F:13])[H:27])[H:26]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '17\tsigma\t32\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccccc1F.[CH2:10]=[C:11](c1ccccc1F)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccccc1F)(c2ccccc2F)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][c:20]1ccc(c(c1)F)[C:11](=[CH2:10])[O-:12].CC(=O)c1ccccc1F>>[H-:21].CC(=O)c1ccccc1F.c1cc2c(c[c:20]1[CH2:10][C:11]2=[O:12])F 10,11=10,20;12=11;20,21=21
3912

---

[H:31][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:30])[C:8](=[C:7]([H:28])[H:29])[O-:9])[F:20])[H:33])[H:32].[H:25][c:6]1[c:10]([c:11]([c:12]([c:4]([c:5]1[H:24])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[F:13])[H:27])[H:26]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '19\tpi\t14\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccccc1F.[CH2:10]=[C:11](c1ccccc1F)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccccc1F)(c2ccccc2F)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C:C CC(=O)c1ccccc1F.[CH2:10]=[C:11]([c:21]1cccc[c:20]1F)[O-:12]>>CC(=O)c1ccccc1F.c1cc[c:20]2([c-:21](c1)[C:11](=[O:12])[CH2:10]2)F 10,11=10,20;12=11;20,21=21
3912

---

[H:31][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:30])[C:8](=[C:7]([H:28])[H:29])[O-:9])[F:20])[H:33])[H:32].[H:25][c:6]1[c:10]([c:11]([c:12]([c:4]([c:5]1[H:24])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[F:13])[H:27])[H:26]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '17\tpi\t18\t2; 19\tpi\t14\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccccc1F.[CH2:10]=[C:11](c1ccccc1F)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccccc1F)(c2ccccc2F)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C:C > π^*_C:C CC(=O)c1ccccc1F.[CH2:10]=[C:11]([c:23]1cc[cH:20][cH:21][c:22]1F)[O-:12]>>CC(=O)c1ccccc1F.c1c[c-:23]2[c:22]([cH:21][cH:20]1[CH2:10][C:11]2=[O:12])F 10,11=10,20;12=11;20,21=21,22;22,23=23
3912

---

[H:31][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:30])[C:8](=[C:7]([H:28])[H:29])[O-:9])[F:20])[H:33])[H:32].[H:25][c:6]1[c:10]([c:11]([c:12]([c:4]([c:5]1[H:24])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[F:13])[H:27])[H:26]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tpi\t12\t2; 13\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccccc1F.[CH2:10]=[C:11](c1ccccc1F)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccccc1F)(c2ccccc2F)[O-:21] 10,11=10,20;12=11;20,21=21
n_F > π_C:C > π^*_C=O C[C:20](=[O:21])[c:10]1cccc[c:11]1[F:12].C=C(c1ccccc1F)[O-]>>C[C:20](=[c:10]1cccc[c:11]1=[F+:12])[O-:21].C=C(c1ccccc1F)[O-] 10,11=10,20;12=11;20,21=21
3912

---

[H:31][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:30])[C:8](=[C:7]([H:28])[H:29])[O-:9])[F:20])[H:33])[H:32].[H:25][c:6]1[c:10]([c:11]([c:12]([c:4]([c:5]1[H:24])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[F:13])[H:27])[H:26]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('19\tpi\t14\t2; 8\tpi\t7\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccccc1F.[CH2:10]=[C:11](c1ccccc1F)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccccc1F)(c2ccccc2F)[O-:21] 10,11=10,20;12=11;20,21=21
π_C=C > π_C:C > π^*_C=O C[C:20](=[O:21])c1ccccc1F.[CH2:13]=[C:12]([c:11]1cccc[c:10]1F)[O-]>>C[C:20](c1ccccc1F)([c:10]2(cccc[c:11]2=[C:12]([CH2+:13])[O-])F)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
3912

---

[H:31][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:30])[C:8](=[C:7]([H:28])[H:29])[O-:9])[F:20])[H:33])[H:32].[H:25][c:6]1[c:10]([c:11]([c:12]([c:4]([c:5]1[H:24])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[F:13])[H:27])[H:26]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tpi\t19\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccccc1F.[CH2:10]=[C:11](c1ccccc1F)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccccc1F)(c2ccccc2F)[O-:21] 10,11=10,20;12=11;20,21=21
π_C:C > π^*_C=O C[C:20](=[O:21])c1ccccc1F.C=C([c:10]1cccc[c:11]1F)[O-]>>C[C:20](c1ccccc1F)([c:10]2(cccc[c+:11]2F)C(=C)[O-])[O-:21] 10,11=10,20;20,21=21
3912

---

[H:31][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:30])[C:8](=[C:7]([H:28])[H:29])[O-:9])[F:20])[H:33])[H:32].[H:25][c:6]1[c:10]([c:11]([c:12]([c:4]([c:5]1[H:24])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[F:13])[H:27])[H:26]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('24\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccccc1F.[CH2:10]=[C:11](c1ccccc1F)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccccc1F)(c2ccccc2F)[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1cccc(c1[C:20](=[O:21])C)F.C=C(c1ccccc1F)[O-]>>[H:10][C:20](C)(c1[c+:11]cccc1F)[O-:21].C=C(c1ccccc1F)[O-] 10,11=10,20;20,21=21
3912

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[F:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[F:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tpi\t10\t2; 9\tpi\t14\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1ccccc1F)(c2ccccc2F)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1ccccc1F)c2ccccc2F.[OH2:21] 10=20;20,21=21
n_O > π^*_C:C > π^*_C:C C[C@](CC(=O)[c:22]1[cH:21][cH:20]cc[c:23]1F)(c2ccccc2F)[O-:10].[OH3+]>>C[C@]1(CC(=O)[c:22]2[cH:21][cH:20](cc[c-:23]2F)[O:10]1)c3ccccc3F.[OH3+] 10=20;20,21=21,22;22,23=23
3915

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[F:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[F:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tpi\t12\t2; 11\tpi\t10\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1ccccc1F)(c2ccccc2F)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1ccccc1F)c2ccccc2F.[OH2:21] 10=20;20,21=21
n_O > π^*_C:C > π^*_C:C C[C@](CC(=O)c1[cH:23][cH:22][cH:21][cH:20]c1F)(c2ccccc2F)[O-:10].[OH3+]>>C[C@]1(CC(=O)c2[cH-:23][cH:22][cH:21][cH:20](c2F)[O:10]1)c3ccccc3F.[OH3+] 10=20;20,21=21,22;22,23=23
3915

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[F:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[F:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '30\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1ccccc1F)(c2ccccc2F)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1ccccc1F)c2ccccc2F.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1C(=O)C[C@@](C)(c2ccccc2F)[O-:10])F.[OH3+]>>[H:20][O:10][C@@](C)(CC(=O)c(=c(c=[cH-:23])F)[c:21]=[cH:22])c1ccccc1F.[OH3+] 10=20;20,21=21,22;22,23=23
3915

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[F:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[F:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tpi\t12\t2; 11\tsigma\t31\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1ccccc1F)(c2ccccc2F)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1ccccc1F)c2ccccc2F.[OH2:21] 10=20;20,21=21
n_O > π^*_C:C > σ^*_C-H [H:23][c:22]1[cH:21][cH:20]c(c(c1)C(=O)C[C@@](C)(c2ccccc2F)[O-:10])F.[OH3+]>>[H-:23].C[C@]1(CC(=O)c2c[c:22][cH:21][cH:20]([c]2F)[O:10]1)c3ccccc3F.[OH3+] 10=20;20,21=21,22;22,23=23
3915

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '37\tsigma\t19\t2; 20\tpi\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C:C [H:20][c:21]1ccc[c:23]([c:22]1F)[C@](C)(CC(=O)c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@](CC(=O)c1ccccc1F)([c-:23]2[cH]cc[c:21][c:22]2F)O.[Na+] 10=20;20,21=21,22;22,23=23
3918

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc[cH:10][c:11]1F)[C@@](C)(c2ccccc2F)O.CC[O-].[Na+]>>[H:20][cH:10]=cc=cc(=[c+:11]F)[C:22](=[CH:21][C@@](C)(c1ccccc1F)O)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3918

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('20\tpi\t15\t2; 13\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > π_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@@:12]([CH3:13])([c:11]2cccc[c:10]2F)O.CC[O-].[Na+]>>[H:20][c:10]1(cccc[c:11]1=[C@@:12]([CH:21]=[C:22](c2ccccc2F)[O-:23])O)F.[CH3+:13].CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
3918

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@@:11](C)([c:10]2ccccc2F)O.CC[O-].[Na+]>>[H:20][c:10]1ccccc1F.CC[O-].C[C@@+:11]([CH:21]=[C:22](c1ccccc1F)[O-:23])O.[Na+] 10,11=10,20;20,21=21,22;22,23=23
3918

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('34\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1cccc(c1[C@](C)([CH:21]([H:20])[C:22](=[O:23])c2ccccc2F)O)F.CC[O-].[Na+]>>[H:20][H:10].CC[O-].C[C@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2[c+:11]cccc2F)O.[Na+] 10,11=10,20;20,21=21,22;22,23=23
3918

---

[H:10028][c:10008]1[c:10009]([c:10010]([c:10011]([c:10006]([c:10007]1[H:10027])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10026])[C@:10013]([c:10015]2[c:10016]([c:10017]([c:10018]([c:10019]([c:10020]2[F:10021])[H:10037])[H:10036])[H:10035])[H:10034])([C:10014]([H:10031])([H:10032])[H:10033])[O:10022][H:10038])[F:10012])[H:10030])[H:10029].[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@@](C)(c2ccccc2F)O.CC[O-:10].C[C@](CC(=O)c1ccccc1F)(c2ccccc2F)O.[Na+]>>[H:20][O:10]CC.C[C@](CC(=O)c1ccccc1F)(c2ccccc2F)O.C[C@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10](C(=O)c1ccccc1F)[C@@](C)(c2ccccc2F)O.[H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@@](C)(c2ccccc2F)O.CC[O-].[Na+]>>[H+:11].[H:20][CH:10](C(=O)c1ccccc1F)[C@@](C)(c2ccccc2F)O.CC[O-].C[C@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10,11=10,20;20,21=21,22;22,23=23
3920

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[F:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[F:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t32\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccccc1F)(c2ccccc2F)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccccc1F)c2ccccc2F.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc(c(c1)F)C(=O)C[C@](C)(c2ccccc2F)[O-:10].[OH3+]>>[H-:21].C[C@@]1(CC(=O)c2cc[c:20](cc2F)[O:10]1)c3ccccc3F.[OH3+] 10=20;20,21=21
3921

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[F:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[F:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tpi\t20\t2; 21\tpi\t16\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccccc1F)(c2ccccc2F)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccccc1F)c2ccccc2F.[OH2:21] 10=20;20,21=21
n_O > π^*_C:C > π^*_C:C C[C@@](CC(=O)c1ccccc1F)([c:23]2cc[cH:20][cH:21][c:22]2F)[O-:10].[OH3+]>>C[C@]1([c-:23]2cc[cH:20]([cH:21][c:22]2F)[O:10]1)CC(=O)c3ccccc3F.[OH3+] 10=20;20,21=21,22;22,23=23
3921

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[F:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[F:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '32\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccccc1F)(c2ccccc2F)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccccc1F)c2ccccc2F.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(c(c1)F)C(=O)C[C@](C)(c2ccccc2F)[O-:10].[OH3+]>>[H:20][O:10][C@](C)(CC(=O)c1cc[c-:21]cc1F)c2ccccc2F.[OH3+] 10=20;20,21=21
3921

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[F:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[F:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('21\tpi\t16\t2; 3\tsigma\t1\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccccc1F)(c2ccccc2F)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccccc1F)c2ccccc2F.[OH2:21] 10=20;20,21=21
σ_C-O > π_C:C > σ^*_H-O [H:20][OH2+:21].C[C@@:12](CC(=O)c1ccccc1F)([c:11]2cccc[c:10]2F)[O-:13]>>[H:20][c:10]1(cccc[c:11]1=[C@@:12](C)CC(=O)c2ccccc2F)F.[OH2:21].[O:13] 10,11=10,20;12,13=11,12;20,21=21
3921

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[F:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[F:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('4\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccccc1F)(c2ccccc2F)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccccc1F)c2ccccc2F.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[C@@:11]([CH2:10]C(=O)c1ccccc1F)(c2ccccc2F)[O-]>>[H:20][CH2:10]C(=O)c1ccccc1F.C[C@+:11](c1ccccc1F)[O-].[OH2:21] 10,11=10,20;20,21=21
3921

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[F:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[F:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tpi\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccccc1F)(c2ccccc2F)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccccc1F)c2ccccc2F.[OH2:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][OH2+:21].C[C@@](C[C:11](=[O:10])c1ccccc1F)(c2ccccc2F)[O-]>>[H:20][O:10][C+:11](C[C@](C)(c1ccccc1F)[O-])c2ccccc2F.[OH2:21] 10,11=10,20;20,21=21
3921

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[F:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[F:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tpi\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccccc1F)(c2ccccc2F)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccccc1F)c2ccccc2F.[OH2:21] 10=20;20,21=21
π_C:C > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)[c:11]1cccc[c:10]1F)(c2ccccc2F)[O-]>>[H:20][c:10]1(cccc[c+:11]1C(=O)C[C@](C)(c2ccccc2F)[O-])F.[OH2:21] 10,11=10,20;20,21=21
3921

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[F:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[F:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tpi\t14\t2; 15\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccccc1F)(c2ccccc2F)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccccc1F)c2ccccc2F.[OH2:21] 10=20;20,21=21
n_F > π_C:C > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)[c:10]1cccc[c:11]1[F:12])(c2ccccc2F)[O-]>>[H:20][c:10]1(cccc[c:11]1=[F+:12])C(=O)C[C@](C)(c2ccccc2F)[O-].[OH2:21] 10,11=10,20;12=11;20,21=21
3921

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[F:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[F:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('34\tsigma\t17\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccccc1F)(c2ccccc2F)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccccc1F)c2ccccc2F.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cccc(c1[C@@](C)(CC(=O)c2ccccc2F)[O-])F.[H:20][OH2+:21]>>[H:10][H:20].C[C@@](CC(=O)c1ccccc1F)(c2[c+:11]cccc2F)[O-].[OH2:21] 10,11=10,20;20,21=21
3921

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[F:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[F:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('36\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccccc1F)(c2ccccc2F)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccccc1F)c2ccccc2F.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1ccc(c(c1)F)[C@@](C)(CC(=O)c2ccccc2F)[O-].[H:20][OH2+:21]>>[H:10][H:20].C[C@@](CC(=O)c1ccccc1F)(c2cc[c+:11]cc2F)[O-].[OH2:21] 10,11=10,20;20,21=21
3921

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[F:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[F:15])[H:33])[H:32].[H:10006][O+:10007]([H:10023])[H:10024].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccccc1F)(c2ccccc2F)[O-:10].[OH3+]>>[H:20][O:10][C@](C)(CC(=O)c1ccccc1F)c2ccccc2F.[OH3+].[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccccc1F)(c2ccccc2F)[O-].[OH3+:10]>>[H:20][OH3+2:10].C[C@@](CC(=O)c1ccccc1F)(c2ccccc2F)[O-].[OH2:21] 10=20;20,21=21
3923

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C(=O)c1ccccc1F)[C@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H-:21].CC[O:10][CH:20](C(=O)c1ccccc1F)[C@](C)(c2ccccc2F)O.[Na+] 10=20;20,21=21
3924

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@](CC(=O)c1c[cH:20][cH:21]cc1F)(c2ccccc2F)O.[Na+]>>[cH-:21]=cc(=c(c=[cH:20][O:10]CC)C(=O)C[C@](C)(c1ccccc1F)O)F.[Na+] 10=20;20,21=21
3924

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t28\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1ccc(c(c1)C(=O)C[C@](C)(c2ccccc2F)O)F.CC[O-:10].[Na+]>>[H-:21].CC[O:10][c:20]1ccc(c(c1)C(=O)C[C@](C)(c2ccccc2F)O)F.[Na+] 10=20;20,21=21
3924

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@](CC(=O)c1ccc[cH:20][c:21]1F)(c2ccccc2F)O.[Na+]>>CC[O:10][cH:20]=cc=cc(=[c-:21]F)C(=O)C[C@](C)(c1ccccc1F)O.[Na+] 10=20;20,21=21
3924

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@](CC(=O)c1ccc[cH:21][c:20]1F)(c2ccccc2F)O.[Na+]>>[cH-:21]=cc=cc(=[c:20]([O:10]CC)F)C(=O)C[C@](C)(c1ccccc1F)O.[Na+] 10=20;20,21=21
3924

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tpi\t20\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C:C CC[O-:10].C[C@@](CC(=O)c1ccccc1F)([c:20]2cccc[c:21]2F)O.[Na+]>>CC[O:10][c:20]1(cccc[c-:21]1F)[C@@](C)(CC(=O)c2ccccc2F)O.[Na+] 10=20;20,21=21
3924

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tpi\t15\t2; 16\tpi\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C:C > π^*_C:C CC[O-:10].C[C@@](CC(=O)c1ccccc1F)([c:21]2[cH:22][cH:23]cc[c:20]2F)O.[Na+]>>CC[O:10][c:20]1(cc[cH-:23][cH:22][c:21]1[C@@](C)(CC(=O)c2ccccc2F)O)F.[Na+] 10=20;20,21=21,22;22,23=23
3924

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '34\tsigma\t16\t2; 17\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1[C@@](C)(CC(=O)c2ccccc2F)O)F.CC[O-:10].[Na+]>>[H:20][O:10]CC.[cH-:23]=cc(=c([c:21]=[cH:22])[C@@](C)(CC(=O)c1ccccc1F)O)F.[Na+] 10=20;20,21=21,22;22,23=23
3924

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tpi\t20\t2; 19\tpi\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C:C > π^*_C:C CC[O-:10].C[C@@](CC(=O)c1ccccc1F)([c:20]2cc[cH:23][cH:22][c:21]2F)O.[Na+]>>CC[O:10][c:20]1(cc[cH-:23][cH:22][c:21]1F)[C@@](C)(CC(=O)c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
3924

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t20\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@](CC(=O)c1ccccc1F)(c2ccc[cH:20][c:21]2F)O.[Na+]>>CC[O:10][cH:20]=cc=cc(=[c-:21]F)[C@@](C)(CC(=O)c1ccccc1F)O.[Na+] 10=20;20,21=21
3924

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC[O-:10].C[C@@:21](CC(=O)c1ccccc1F)(c2ccccc2F)[OH:20].[Na+]>>CC[O:10][OH:20].C[C@@-:21](CC(=O)c1ccccc1F)c2ccccc2F.[Na+] 10=20;20,21=21
3924

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tpi\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
π_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])[c:10]1cccc[c:11]1F)[C@](C)(c2ccccc2F)O.CC[O-].[Na+]>>[H:20][c:10]1(cccc[c+:11]1F)[C:22](=[CH:21][C@](C)(c2ccccc2F)O)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3924

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tpi\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
π_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cc[cH:11][cH:10]c1F)[C@](C)(c2ccccc2F)O.CC[O-].[Na+]>>[H:20][cH:10]1[cH+:11]ccc(c1F)[C:22](=[CH:21][C@](C)(c2ccccc2F)O)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3924

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('20\tsigma\t21\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-F > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@](C)(c2cccc[c:10]2[F:11])O.CC[O-].[Na+]>>[H:20][c:10]1ccccc1[C@@](C)([CH:21]=[C:22](c2ccccc2F)[O-:23])O.CC[O-].[F+:11].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3924

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('24\tsigma\t23\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@](C)(c2ccccc2F)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@](C)(c2ccccc2F)O.[CH3:11][CH2:10][O-].[Na+]>>[H:20][CH2:10][O-].[CH3+:11].C[C@@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10,11=10,20;20,21=21,22;22,23=23
3924

---

[H:10028][c:10008]1[c:10009]([c:10010]([c:10011]([c:10006]([c:10007]1[H:10027])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10026])[C@@:10013]([c:10015]2[c:10016]([c:10017]([c:10018]([c:10019]([c:10020]2[F:10021])[H:10037])[H:10036])[H:10035])[H:10034])([C:10014]([H:10031])([H:10032])[H:10033])[O:10022][H:10038])[F:10012])[H:10030])[H:10029].[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[F:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[F:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@](C)(c2ccccc2F)O.CC[O-:10].C[C@@](CC(=O)c1ccccc1F)(c2ccccc2F)O.[Na+]>>[H:20][O:10]CC.C[C@@](CC(=O)c1ccccc1F)(c2ccccc2F)O.C[C@@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1F)[C@](C)(c2ccccc2F)O.CC[O-].C[C@@]([CH2:10][C:11](=O)c1ccccc1F)(c2ccccc2F)O.[Na+]>>[H:20][CH2:10][C@](C)(c1ccccc1F)O.CC[O-].C[C@@]([CH:21]=[C:22](c1ccccc1F)[O-:23])(c2ccccc2F)O.c1ccc(c(c1)[C+:11]=O)F.[Na+] 10,11=10,20;20,21=21,22;22,23=23
3926

---

[H:19][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[Cl:12])[H:21])[H:20].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tpi\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1ccccc1Cl.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C:22](c1ccccc1Cl)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > π^*_C:C CC[O-:10].C[C:21](=[O:20])[c:22]1cccc[c:23]1Cl.[Na+]>>CC[O:10][O:20][C:21](=[c:22]1cccc[c-:23]1Cl)C.[Na+] 10=20;20,21=21,22;22,23=23
3927

---

[H:19][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[Cl:12])[H:21])[H:20].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1ccccc1Cl.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C:22](c1ccccc1Cl)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][CH2:21][O-:10].CC(=O)c1ccccc1Cl.[Na+]>>CC(=O)c1ccccc1Cl.[CH3:20][O:10][CH2-:21].[Na+] 10=20;20,21=21
3927

---

[H:19][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[Cl:12])[H:21])[H:20].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1ccccc1Cl.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C:22](c1ccccc1Cl)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](C)[O-:10].CC(=O)c1ccccc1Cl.[Na+]>>[H:20][O:10][CH-:21]C.CC(=O)c1ccccc1Cl.[Na+] 10=20;20,21=21
3927

---

[H:19][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[Cl:12])[H:21])[H:20].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1ccccc1Cl.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C:22](c1ccccc1Cl)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1[c:10](cccc1Cl)[H:11].CC[O-].[Na+]>>[H+:11].[H:20][c:10]1cccc(c1[C:22](=[CH2:21])[O-:23])Cl.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3927

---

[H:19][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[Cl:12])[H:21])[H:20].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1ccccc1Cl.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C:22](c1ccccc1Cl)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1c[cH:10][cH:11]cc1Cl.CC[O-].[Na+]>>[H:20][cH:10]=cc(=c(c=[cH+:11])Cl)[C:22](=[CH2:21])[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3927

---

[H:31][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:30])[C:8](=[C:7]([H:28])[H:29])[O-:9])[Cl:20])[H:33])[H:32].[H:25][c:6]1[c:10]([c:11]([c:12]([c:4]([c:5]1[H:24])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[Cl:13])[H:27])[H:26]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '12\tpi\t4\t2; 5\tsigma\t24\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccccc1Cl.[CH2:10]=[C:11](c1ccccc1Cl)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccccc1Cl)(c2ccccc2Cl)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C:C > σ^*_C-H [H:23][c:22]1ccc[c:20]([c:21]1C(=O)C)Cl.[CH2:10]=[C:11](c1ccccc1Cl)[O-:12]>>[H-:23].CC(=O)[c:21]1[c:22]ccc[c:20]1([CH2:10][C:11](=[O:12])c2ccccc2Cl)Cl 10,11=10,20;12=11;20,21=21,22;22,23=23
3930

---

[H:31][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:30])[C:8](=[C:7]([H:28])[H:29])[O-:9])[Cl:20])[H:33])[H:32].[H:25][c:6]1[c:10]([c:11]([c:12]([c:4]([c:5]1[H:24])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[Cl:13])[H:27])[H:26]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccccc1Cl.[CH2:10]=[C:11](c1ccccc1Cl)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccccc1Cl)(c2ccccc2Cl)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-Cl CC(=O)c1cccc[c:20]1[Cl:21].[CH2:10]=[C:11](c1ccccc1Cl)[O-:12]>>CC(=O)c1cccc[c:20]1[CH2:10][C:11](=[O:12])c2ccccc2Cl.[Cl-:21] 10,11=10,20;12=11;20,21=21
3930

---

[H:31][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:30])[C:8](=[C:7]([H:28])[H:29])[O-:9])[Cl:20])[H:33])[H:32].[H:25][c:6]1[c:10]([c:11]([c:12]([c:4]([c:5]1[H:24])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[Cl:13])[H:27])[H:26]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '27\tsigma\t11\t2; 12\tsigma\t13\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccccc1Cl.[CH2:10]=[C:11](c1ccccc1Cl)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccccc1Cl)(c2ccccc2Cl)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-Cl [H:20][c:21]1cccc([c:22]1[Cl:23])C(=O)C.[CH2:10]=[C:11](c1ccccc1Cl)[O-:12]>>[H:20][CH2:10][C:11](=[O:12])c1ccccc1Cl.CC(=O)c1ccc[c:21][c:22]1.[Cl-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
3930

---

[H:31][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:30])[C:8](=[C:7]([H:28])[H:29])[O-:9])[Cl:20])[H:33])[H:32].[H:25][c:6]1[c:10]([c:11]([c:12]([c:4]([c:5]1[H:24])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[Cl:13])[H:27])[H:26]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '15\tsigma\t14\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccccc1Cl.[CH2:10]=[C:11](c1ccccc1Cl)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccccc1Cl)(c2ccccc2Cl)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CC(=O)c1ccccc1Cl.[CH2:10]=[C:11]([c:21]1[cH:20]cccc1Cl)[O-:12]>>CC(=O)c1ccccc1Cl.c1ccc([c-:21][C:11](=[O:12])[CH2:10][cH:20]1)Cl 10,11=10,20;12=11;20,21=21
3930

---

[H:31][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:30])[C:8](=[C:7]([H:28])[H:29])[O-:9])[Cl:20])[H:33])[H:32].[H:25][c:6]1[c:10]([c:11]([c:12]([c:4]([c:5]1[H:24])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[Cl:13])[H:27])[H:26]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccccc1Cl.[CH2:10]=[C:11](c1ccccc1Cl)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccccc1Cl)(c2ccccc2Cl)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O C[C:20](=[O:21])[c:10]1[cH:11]cccc1Cl.C=C(c1ccccc1Cl)[O-]>>[cH+:11]=cc=cc(=[c:10]=[C:20](C)[O-:21])Cl.C=C(c1ccccc1Cl)[O-] 10,11=10,20;20,21=21
3930

---

[H:31][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:30])[C:8](=[C:7]([H:28])[H:29])[O-:9])[Cl:20])[H:33])[H:32].[H:25][c:6]1[c:10]([c:11]([c:12]([c:4]([c:5]1[H:24])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[Cl:13])[H:27])[H:26]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tpi\t19\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccccc1Cl.[CH2:10]=[C:11](c1ccccc1Cl)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccccc1Cl)(c2ccccc2Cl)[O-:21] 10,11=10,20;12=11;20,21=21
π_C:C > π^*_C=O C[C:20](=[O:21])c1ccccc1Cl.C=C([c:10]1cccc[c:11]1Cl)[O-]>>C[C:20](c1ccccc1Cl)([c:10]2(cccc[c+:11]2Cl)C(=C)[O-])[O-:21] 10,11=10,20;20,21=21
3930

---

[H:31][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:30])[C:8](=[C:7]([H:28])[H:29])[O-:9])[Cl:20])[H:33])[H:32].[H:25][c:6]1[c:10]([c:11]([c:12]([c:4]([c:5]1[H:24])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[Cl:13])[H:27])[H:26]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('17\tpi\t18\t2; 19\tpi\t14\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccccc1Cl.[CH2:10]=[C:11](c1ccccc1Cl)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccccc1Cl)(c2ccccc2Cl)[O-:21] 10,11=10,20;12=11;20,21=21
π_C:C > π_C:C > π^*_C=O C[C:20](=[O:21])c1ccccc1Cl.C=C([c:13]1cc[cH:10][cH:11][c:12]1Cl)[O-]>>C[C:20]([cH:10]1cc[c+:13]([c:12]([cH:11]1)Cl)C(=C)[O-])(c2ccccc2Cl)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
3930

---

[H:10031][c:10016]1[c:10017]([c:10018]([c:10019]([c:10014]([c:10015]1[H:10030])[C:10008](=[C:10007]([H:10028])[H:10029])[O-:10009])[Cl:10020])[H:10033])[H:10032].[H:31][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:30])[C:8](=[C:7]([H:28])[H:29])[O-:9])[Cl:20])[H:33])[H:32].[H:25][c:6]1[c:10]([c:11]([c:12]([c:4]([c:5]1[H:24])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[Cl:13])[H:27])[H:26]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10019\tpi\t10014\t2; 10008\tpi\t10007\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccccc1Cl.C=C(c1ccccc1Cl)[O-].[CH2:10]=[C:11](c1ccccc1Cl)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccccc1Cl)(c2ccccc2Cl)[O-:21].C=C(c1ccccc1Cl)[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C:C > π^*_C=C CC(=O)c1ccccc1Cl.[CH2:23]=[C:22]([c:21]1cccc[c:20]1Cl)[O-].[CH2:10]=[C:11](c1ccccc1Cl)[O-:12]>>CC(=O)c1ccccc1Cl.[CH2-:23][C:22](=[c:21]1cccc[c:20]1([CH2:10][C:11](=[O:12])c2ccccc2Cl)Cl)[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
3931

---

[H:31][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:30])[C:8](=[C:7]([H:28])[H:29])[O-:9])[Cl:20])[H:33])[H:32].[H:10025][c:10006]1[c:10010]([c:10011]([c:10012]([c:10004]([c:10005]1[H:10024])[C:10001](=[O:10002])[C:10003]([H:10021])([H:10022])[H:10023])[Cl:10013])[H:10027])[H:10026].[H:25][c:6]1[c:10]([c:11]([c:12]([c:4]([c:5]1[H:24])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[Cl:13])[H:27])[H:26]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC(=O)c1ccccc1Cl.C[C:20](=[O:21])c1ccccc1Cl.[CH2:10]=[C:11](c1ccccc1Cl)[O-:12]>>CC(=O)c1ccccc1Cl.C[C:20]([CH2:10][C:11](=[O:12])c1ccccc1Cl)(c2ccccc2Cl)[O-:21] 10,11=10,20;12=11;20,21=21
π_O=C > π^*_C=O C[C:11](=[O:10])c1ccccc1Cl.C[C:20](=[O:21])c1ccccc1Cl.C=C(c1ccccc1Cl)[O-]>>C[C+:11](c1ccccc1Cl)[O:10][C:20](C)(c2ccccc2Cl)[O-:21].C=C(c1ccccc1Cl)[O-] 10,11=10,20;20,21=21
3932

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[Cl:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[Cl:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '33\tsigma\t13\t2; 14\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1ccccc1Cl)c2ccccc2Cl.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-Cl [H:20][c:21]1cccc([c:22]1[Cl:23])C(=O)C[C@@](C)(c2ccccc2Cl)[O-:10].[OH3+]>>[H:20][O:10][C@@](C)(CC(=O)c1ccc[c:21][c:22]1)c2ccccc2Cl.[OH3+].[Cl-:23] 10=20;20,21=21,22;22,23=23
3933

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[Cl:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[Cl:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1ccccc1Cl)c2ccccc2Cl.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)[O-:10].[OH3+]>>[H:20][O:10][C@@]([CH2-:21])(CC(=O)c1ccccc1Cl)c2ccccc2Cl.[OH3+] 10=20;20,21=21
3933

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[Cl:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[Cl:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '31\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1ccccc1Cl)c2ccccc2Cl.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(c(c1)C(=O)C[C@@](C)(c2ccccc2Cl)[O-:10])Cl.[OH3+]>>[H:20][O:10][C@@](C)(CC(=O)c1c[c-:21]ccc1Cl)c2ccccc2Cl.[OH3+] 10=20;20,21=21
3933

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[Cl:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[Cl:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tpi\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1ccccc1Cl)c2ccccc2Cl.[OH2:21] 10=20;20,21=21
π_C:C > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)[c:11]1cccc[c:10]1Cl)(c2ccccc2Cl)[O-]>>[H:20][c:10]1(cccc[c+:11]1C(=O)C[C@@](C)(c2ccccc2Cl)[O-])Cl.[OH2:21] 10,11=10,20;20,21=21
3933

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[Cl:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[Cl:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1ccccc1Cl)c2ccccc2Cl.[OH2:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].C[C@:11](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)[O-:10]>>[H:20][O-:10].C[C@+:11](CC(=O)c1ccccc1Cl)c2ccccc2Cl.[OH2:21] 10,11=10,20;20,21=21
3933

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[Cl:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[Cl:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('31\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1ccccc1Cl)c2ccccc2Cl.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1ccc(c(c1)C(=O)C[C@@](C)(c2ccccc2Cl)[O-])Cl.[H:20][OH2+:21]>>[H:10][H:20].C[C@](CC(=O)c1c[c+:11]ccc1Cl)(c2ccccc2Cl)[O-].[OH2:21] 10,11=10,20;20,21=21
3933

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t6\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@@](C)(c2ccccc2Cl)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C:C > σ^*_C-C CC[O-:10].C[C@]([CH2:23][C:22](=O)[c:21]1cccc[c:20]1Cl)(c2ccccc2Cl)O.[Na+]>>CC[O:10][c:20]1(cccc[c:21]1=[C:22]=O)Cl.C[C@]([CH2-:23])(c1ccccc1Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
3936

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@@](C)(c2ccccc2Cl)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@](CC(=O)[c:20]1[cH:21]cccc1Cl)(c2ccccc2Cl)O.[Na+]>>[cH-:21]=cc=cc(=[c:20](C(=O)C[C@@](C)(c1ccccc1Cl)O)[O:10]CC)Cl.[Na+] 10=20;20,21=21
3936

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@@](C)(c2ccccc2Cl)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@](CC(=O)c1c[cH:21][cH:20]cc1Cl)(c2ccccc2Cl)O.[Na+]>>[cH-:21]=cc(=c(c=[cH:20][O:10]CC)Cl)C(=O)C[C@@](C)(c1ccccc1Cl)O.[Na+] 10=20;20,21=21
3936

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@@](C)(c2ccccc2Cl)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@](CC(=O)c1ccc[cH:21][c:20]1Cl)(c2ccccc2Cl)O.[Na+]>>[cH-:21]=cc=cc(=[c:20]([O:10]CC)Cl)C(=O)C[C@@](C)(c1ccccc1Cl)O.[Na+] 10=20;20,21=21
3936

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tpi\t19\t2; 20\tpi\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@@](C)(c2ccccc2Cl)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C:C > π^*_C:C CC[O-:10].C[C@](CC(=O)c1ccccc1Cl)([c:23]2cc[cH:20][cH:21][c:22]2Cl)O.[Na+]>>CC[O:10][cH:20]1cc[c-:23]([c:22]([cH:21]1)Cl)[C@](C)(CC(=O)c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
3936

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@@](C)(c2ccccc2Cl)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@@:10]([CH3:11])(c2ccccc2Cl)O.CC[O-].[Na+]>>[H:20][C@@:10]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[CH3+:11].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3936

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('20\tpi\t15\t2; 13\tsigma\t22\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@@](C)(c2ccccc2Cl)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-O > π_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@@:12](C)([c:11]2cccc[c:10]2Cl)[OH:13].CC[O-].[Na+]>>[H:20][c:10]1(cccc[c:11]1=[C@:12](C)[CH:21]=[C:22](c2ccccc2Cl)[O-:23])Cl.CC[O-].[OH+:13].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
3936

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tpi\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@@](C)(c2ccccc2Cl)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
π_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@@](C)(c2[cH:11][cH:10]ccc2Cl)O.CC[O-].[Na+]>>[H:20][cH:10]1ccc(c([cH+:11]1)[C@](C)([CH:21]=[C:22](c2ccccc2Cl)[O-:23])O)Cl.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3936

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('28\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@@](C)(c2ccccc2Cl)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1ccc(c(c1)[C:22](=[O:23])[CH:21]([H:20])[C@@](C)(c2ccccc2Cl)O)Cl.CC[O-].[Na+]>>[H:10][H:20].CC[O-].C[C@]([CH:21]=[C:22](c1c[c+:11]ccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10,11=10,20;20,21=21,22;22,23=23
3936

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('29\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@@](C)(c2ccccc2Cl)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1ccc(c(c1)Cl)[C:22](=[O:23])[CH:21]([H:20])[C@@](C)(c2ccccc2Cl)O.CC[O-].[Na+]>>[H:20][H:10].CC[O-].C[C@]([CH:21]=[C:22](c1cc[c+:11]cc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10,11=10,20;20,21=21,22;22,23=23
3936

---

[H:10028][c:10008]1[c:10009]([c:10010]([c:10011]([c:10006]([c:10007]1[H:10027])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10026])[C@:10013]([c:10015]2[c:10016]([c:10017]([c:10018]([c:10019]([c:10020]2[Cl:10021])[H:10037])[H:10036])[H:10035])[H:10034])([C:10014]([H:10031])([H:10032])[H:10033])[O:10022][H:10038])[Cl:10012])[H:10030])[H:10029].[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@@](C)(c2ccccc2Cl)O.CC[O-:10].C[C@](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)O.[Na+]>>[H:20][O:10]CC.C[C@](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)O.C[C@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@@](C)(c2ccccc2Cl)O.CC[O-].C[C@]([CH2:10][C:11](=O)c1ccccc1Cl)(c2ccccc2Cl)O.[Na+]>>[H:20][CH2:10][C@@](C)(c1ccccc1Cl)O.CC[O-].C[C@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.c1ccc(c(c1)[C+:11]=O)Cl.[Na+] 10,11=10,20;20,21=21,22;22,23=23
3938

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[Cl:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[Cl:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccccc1Cl)c2ccccc2Cl.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@:20](CC(=O)c1ccccc1Cl)([c:21]2ccccc2Cl)[O-:10].[OH3+]>>C[C@@:20](=[O:10])CC(=O)c1ccccc1Cl.c1ccc([c-:21]c1)Cl.[OH3+] 10=20;20,21=21
3939

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[Cl:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[Cl:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tpi\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccccc1Cl)c2ccccc2Cl.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C C[C@@](C[C:21](=[O:20])c1ccccc1Cl)(c2ccccc2Cl)[O-:10].[OH3+]>>C[C@@]1(C[C-:21]([O:20][O:10]1)c2ccccc2Cl)c3ccccc3Cl.[OH3+] 10=20;20,21=21
3939

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[Cl:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[Cl:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '30\tsigma\t10\t2; 9\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccccc1Cl)c2ccccc2Cl.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc([c:22]1[C:23](=O)C[C@](C)(c2ccccc2Cl)[O-:10])Cl.[OH3+]>>[H:20][O:10][C@](C)(C[C-:23]=O)c1ccccc1Cl.c1c[c:21][c:22]c(c1)Cl.[OH3+] 10=20;20,21=21,22;22,23=23
3939

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[Cl:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[Cl:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '33\tsigma\t13\t2; 12\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccccc1Cl)c2ccccc2Cl.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1Cl)C(=O)C[C@](C)(c2ccccc2Cl)[O-:10].[OH3+]>>[H:20][O:10][C@](C)(CC(=O)c(=c([c:21]=[cH:22])Cl)c=[cH-:23])c1ccccc1Cl.[OH3+] 10=20;20,21=21,22;22,23=23
3939

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[Cl:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[Cl:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tpi\t5\t2; 4\tsigma\t28\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccccc1Cl)c2ccccc2Cl.[OH2:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH:12]([C:11](=[O:10])c1ccccc1Cl)[C@](C)(c2ccccc2Cl)[O-].[H:20][OH2+:21]>>[H+:13].[H:20][O:10][C:11](=[CH:12][C@](C)(c1ccccc1Cl)[O-])c2ccccc2Cl.[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
3939

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[Cl:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[Cl:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tpi\t9\t2; 5\tpi\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccccc1Cl)c2ccccc2Cl.[OH2:21] 10=20;20,21=21
π_C=O > π_C:C > σ^*_H-O [H:20][OH2+:21].C[C@@](C[C:12](=[O:13])[c:11]1cccc[c:10]1Cl)(c2ccccc2Cl)[O-]>>[H:20][c:10]1(cccc[c:11]1=[C:12](C[C@](C)(c2ccccc2Cl)[O-])[O+:13])Cl.[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
3939

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[Cl:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[Cl:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccccc1Cl)c2ccccc2Cl.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)[c:11]1[cH:10]cccc1Cl)(c2ccccc2Cl)[O-]>>[H:20][cH:10]=cc=cc(=[c+:11]C(=O)C[C@](C)(c1ccccc1Cl)[O-])Cl.[OH2:21] 10,11=10,20;20,21=21
3939

---

[H:31][c:11]1[c:12]([c:13]([c:14]([c:9]([c:10]1[H:30])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[Cl:22])[H:37])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[Cl:15])[H:33])[H:32].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccccc1Cl)c2ccccc2Cl.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccc[cH:11][c:10]1Cl)(c2ccccc2Cl)[O-]>>[H:20][c:10](=c(c=cc=[cH+:11])C(=O)C[C@](C)(c1ccccc1Cl)[O-])Cl.[OH2:21] 10,11=10,20;20,21=21
3939

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@](C)(c2ccccc2Cl)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C:C > σ^*_C-C CC[O-:10].C[C@@](C[C:23](=O)[c:22]1[cH:21][cH:20]ccc1Cl)(c2ccccc2Cl)O.[Na+]>>CC[O:10][cH:20]1[cH]cc([c:22][cH:21]1)Cl.C[C@@](C[C-:23]=O)(c1ccccc1Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
3942

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@](C)(c2ccccc2Cl)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@:20]([CH2:21]C(=O)c1ccccc1Cl)(c2ccccc2Cl)O.[Na+]>>CC[O:10][C@@:20](C)(c1ccccc1Cl)O.[CH2-:21]C(=O)c1ccccc1Cl.[Na+] 10=20;20,21=21
3942

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '38\tsigma\t22\t2; 13\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@](C)(c2ccccc2Cl)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@:22](C)(CC(=O)c1ccccc1Cl)[c:23]2ccccc2Cl.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@:22](=[O:21])CC(=O)c1ccccc1Cl.c1ccc([c-:23]c1)Cl.[Na+] 10=20;20,21=21,22;22,23=23
3942

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '35\tsigma\t17\t2; 16\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@](C)(c2ccccc2Cl)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1ccc([c:23]([cH:22]1)[C@@](C)(CC(=O)c2ccccc2Cl)O)Cl.CC[O-:10].[Na+]>>[H:20][O:10]CC.[cH:22]=[c:21]c=cc(=[c-:23][C@@](C)(CC(=O)c1ccccc1Cl)O)Cl.[Na+] 10=20;20,21=21,22;22,23=23
3942

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t20\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@](C)(c2ccccc2Cl)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@](CC(=O)c1ccccc1Cl)(c2ccc[cH:20][c:21]2Cl)O.[Na+]>>CC[O:10][cH:20]=cc=cc(=[c-:21]Cl)[C@@](C)(CC(=O)c1ccccc1Cl)O.[Na+] 10=20;20,21=21
3942

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@](C)(c2ccccc2Cl)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC[O-:10].C[C@@:21](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)[OH:20].[Na+]>>CC[O:10][OH:20].C[C@@-:21](CC(=O)c1ccccc1Cl)c2ccccc2Cl.[Na+] 10=20;20,21=21
3942

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@](C)(c2ccccc2Cl)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
π_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1[cH:10][cH:11]ccc1Cl)[C@](C)(c2ccccc2Cl)O.CC[O-].[Na+]>>[H:20][cH:10]1[cH+:11]ccc(c1[C:22](=[CH:21][C@](C)(c2ccccc2Cl)O)[O-:23])Cl.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3942

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tpi\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@](C)(c2ccccc2Cl)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
π_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cc[cH:11][cH:10]c1Cl)[C@](C)(c2ccccc2Cl)O.CC[O-].[Na+]>>[H:20][cH:10]1[cH+:11]ccc(c1Cl)[C:22](=[CH:21][C@](C)(c2ccccc2Cl)O)[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3942

---

[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tpi\t11\t2; 12\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@](C)(c2ccccc2Cl)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
n_Cl > π_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])[c:10]1cccc[c:11]1[Cl:12])[C@](C)(c2ccccc2Cl)O.CC[O-].[Na+]>>[H:20][c:10]1(cccc[c:11]1=[Cl+:12])[C:22](=[CH:21][C@](C)(c2ccccc2Cl)O)[O-:23].CC[O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
3942

---

[H:10028][c:10008]1[c:10009]([c:10010]([c:10011]([c:10006]([c:10007]1[H:10027])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10026])[C@@:10013]([c:10015]2[c:10016]([c:10017]([c:10018]([c:10019]([c:10020]2[Cl:10021])[H:10037])[H:10036])[H:10035])[H:10034])([C:10014]([H:10031])([H:10032])[H:10033])[O:10022][H:10038])[Cl:10012])[H:10030])[H:10029].[H:28][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:27])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[Cl:21])[H:37])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[Cl:12])[H:30])[H:29].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10013\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@](C)(c2ccccc2Cl)O.CC[O-:10].C[C@@](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)O.[Na+]>>[H:20][O:10]CC.C[C@@](CC(=O)c1ccccc1Cl)(c2ccccc2Cl)O.C[C@@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)[C@](C)(c2ccccc2Cl)O.CC[O-].C[C@@:11]([CH2:10]C(=O)c1ccccc1Cl)(c2ccccc2Cl)O.[Na+]>>[H:20][CH2:10]C(=O)c1ccccc1Cl.CC[O-].C[C@+:11](c1ccccc1Cl)O.C[C@@]([CH:21]=[C:22](c1ccccc1Cl)[O-:23])(c2ccccc2Cl)O.[Na+] 10,11=10,20;20,21=21,22;22,23=23
3944

---

[H:19][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:20])[Br:12])[H:21])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[H:18].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1cccc(c1)Br.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C:22](c1cccc(c1)Br)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])c1cccc(c1)Br.CC[O-:10].[Na+]>>[H-:23].CC[O:10][O:20][C:21](=[CH2:22])c1cccc(c1)Br.[Na+] 10=20;20,21=21,22;22,23=23
3945

---

[H:19][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:20])[Br:12])[H:21])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[H:18].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t9\t2; 8\tpi\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1cccc(c1)Br.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C:22](c1cccc(c1)Br)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]c(cc1Br)C(=O)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.[cH-:23]=c(c=c([c:21]=[cH:22])Br)C(=O)C.[Na+] 10=20;20,21=21,22;22,23=23
3945

---

[H:19][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:20])[Br:12])[H:21])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[H:18].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1cccc(c1)Br.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C:22](c1cccc(c1)Br)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1C(=O)C)Br.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(=O)c1cc(cc[c-:21]1)Br.[Na+] 10=20;20,21=21
3945

---

[H:19][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:20])[Br:12])[H:21])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[H:18].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1cccc(c1)Br.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C:22](c1cccc(c1)Br)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][c:21]1cc(cc(c1)Br)C(=O)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(=O)c1c[c-:21]cc(c1)Br.[Na+] 10=20;20,21=21
3945

---

[H:19][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:20])[Br:12])[H:21])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[H:18].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1cccc(c1)Br.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C:22](c1cccc(c1)Br)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1cc(cc[c:10]1[H:11])Br.CC[O-].[Na+]>>[H+:11].[H:20][c:10]1ccc(cc1[C:22](=[CH2:21])[O-:23])Br.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3945

---

[H:19][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:20])[Br:12])[H:21])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[H:18].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tpi\t10\t2; 12\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1cccc(c1)Br.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C:22](c1cccc(c1)Br)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_Br > π_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1cc[cH:10][c:11](c1)[Br:12].CC[O-].[Na+]>>[H:20][cH:10]=cc=c(c=[c:11]=[Br+:12])[C:22](=[CH2:21])[O-:23].CC[O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
3945

---

[H:31][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[H:32])[Br:20])[H:33])[C:8](=[C:7]([H:28])[H:29])[O-:9])[H:30].[H:25][c:6]1[c:5]([c:4]([c:12]([c:11]([c:10]1[H:26])[Br:13])[H:27])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '6\tpi\t5\t2; 4\tsigma\t1\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1cccc(c1)Br.[CH2:10]=[C:11](c1cccc(c1)Br)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1cccc(c1)Br)(c2cccc(c2)Br)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C > σ^*_C-C C[C:23](=O)[c:22]1[cH:21][cH:20]cc(c1)Br.[CH2:10]=[C:11](c1cccc(c1)Br)[O-:12]>>[cH:21]=[c:22]c=c(c=[cH:20][CH2:10][C:11](=[O:12])c1cccc(c1)Br)Br.C[C-:23]=O 10,11=10,20;12=11;20,21=21,22;22,23=23
3948

---

[H:31][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[H:32])[Br:20])[H:33])[C:8](=[C:7]([H:28])[H:29])[O-:9])[H:30].[H:25][c:6]1[c:5]([c:4]([c:12]([c:11]([c:10]1[H:26])[Br:13])[H:27])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '25\tsigma\t6\t2; 5\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1cccc(c1)Br.[CH2:10]=[C:11](c1cccc(c1)Br)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1cccc(c1)Br)(c2cccc(c2)Br)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][c:23](cc(c1)Br)C(=O)C.[CH2:10]=[C:11](c1cccc(c1)Br)[O-:12]>>[H:20][CH2:10][C:11](=[O:12])c1cccc(c1)Br.CC(=O)[c-:23]1[cH:22][c:21]cc(c1)Br 10,11=10,20;12=11;20,21=21,22;22,23=23
3948

---

[H:31][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[H:32])[Br:20])[H:33])[C:8](=[C:7]([H:28])[H:29])[O-:9])[H:30].[H:25][c:6]1[c:5]([c:4]([c:12]([c:11]([c:10]1[H:26])[Br:13])[H:27])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '14\tpi\t19\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1cccc(c1)Br.[CH2:10]=[C:11](c1cccc(c1)Br)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1cccc(c1)Br)(c2cccc(c2)Br)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C CC(=O)c1cccc(c1)Br.[CH2:10]=[C:11]([c:20]1cccc([cH:21]1)Br)[O-:12]>>[cH-:21]=c(c=cc=[c:20]1[CH2:10][C:11]1=[O:12])Br.CC(=O)c1cccc(c1)Br 10,11=10,20;12=11;20,21=21
3948

---

[H:31][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[H:32])[Br:20])[H:33])[C:8](=[C:7]([H:28])[H:29])[O-:9])[H:30].[H:25][c:6]1[c:5]([c:4]([c:12]([c:11]([c:10]1[H:26])[Br:13])[H:27])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '19\tpi\t14\t2; 15\tpi\t16\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1cccc(c1)Br.[CH2:10]=[C:11](c1cccc(c1)Br)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1cccc(c1)Br)(c2cccc(c2)Br)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C > π^*_C-C CC(=O)c1cccc(c1)Br.[CH2:10]=[C:11]([c:21]1[cH:22][cH:23]cc([cH:20]1)Br)[O-:12]>>[cH-:23]=cc(=[cH:20][CH2:10][C:11](=[O:12])[c:21]=[cH:22])Br.CC(=O)c1cccc(c1)Br 10,11=10,20;12=11;20,21=21,22;22,23=23
3948

---

[H:31][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[H:32])[Br:20])[H:33])[C:8](=[C:7]([H:28])[H:29])[O-:9])[H:30].[H:25][c:6]1[c:5]([c:4]([c:12]([c:11]([c:10]1[H:26])[Br:13])[H:27])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '14\tpi\t19\t2; 18\tsigma\t20\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1cccc(c1)Br.[CH2:10]=[C:11](c1cccc(c1)Br)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1cccc(c1)Br)(c2cccc(c2)Br)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C > σ^*_C-Br CC(=O)c1cccc(c1)Br.[CH2:10]=[C:11]([c:20]1ccc[c:22]([cH:21]1)[Br:23])[O-:12]>>[cH:21]=[c:22]c=cc=[c:20]1[CH2:10][C:11]1=[O:12].CC(=O)c1cccc(c1)Br.[Br-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
3948

---

[H:31][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[H:32])[Br:20])[H:33])[C:8](=[C:7]([H:28])[H:29])[O-:9])[H:30].[H:25][c:6]1[c:5]([c:4]([c:12]([c:11]([c:10]1[H:26])[Br:13])[H:27])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tpi\t11\t2; 12\tpi\t4\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1cccc(c1)Br.[CH2:10]=[C:11](c1cccc(c1)Br)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1cccc(c1)Br)(c2cccc(c2)Br)[O-:21] 10,11=10,20;12=11;20,21=21
π_C-C > π_C-C > π^*_C=O C[C:20](=[O:21])[c:13]1cc[cH:10][c:11]([cH:12]1)Br.C=C(c1cccc(c1)Br)[O-]>>[cH:12]=[c:11]Br.C[C:20]1([cH:10]cc[c+:13]1)[O-:21].C=C(c1cccc(c1)Br)[O-] 10,11=10,20;12,13=11,12;20,21=21
3948

---

[H:31][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[H:32])[Br:20])[H:33])[C:8](=[C:7]([H:28])[H:29])[O-:9])[H:30].[H:25][c:6]1[c:5]([c:4]([c:12]([c:11]([c:10]1[H:26])[Br:13])[H:27])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('19\tpi\t14\t2; 8\tpi\t7\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1cccc(c1)Br.[CH2:10]=[C:11](c1cccc(c1)Br)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1cccc(c1)Br)(c2cccc(c2)Br)[O-:21] 10,11=10,20;12=11;20,21=21
π_C=C > π_C-C > π^*_C=O C[C:20](=[O:21])c1cccc(c1)Br.[CH2:13]=[C:12]([c:11]1cccc([cH:10]1)Br)[O-]>>C[C:20]([cH:10]=c(c=cc=[c:11]=[C:12]([CH2+:13])[O-])Br)(c1cccc(c1)Br)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
3948

---

[H:31][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[H:32])[Br:20])[H:33])[C:8](=[C:7]([H:28])[H:29])[O-:9])[H:30].[H:25][c:6]1[c:5]([c:4]([c:12]([c:11]([c:10]1[H:26])[Br:13])[H:27])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('17\tpi\t18\t2; 19\tsigma\t33\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1cccc(c1)Br.[CH2:10]=[C:11](c1cccc(c1)Br)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1cccc(c1)Br)(c2cccc(c2)Br)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_C-C > π^*_C=O [H:13][c:12]1c(cc[cH:10][c:11]1Br)C(=C)[O-].C[C:20](=[O:21])c1cccc(c1)Br>>[H+:13].C[C:20]([cH:10]=cc=c([c:12]=[c:11]Br)C(=C)[O-])(c1cccc(c1)Br)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
3948

---

[H:31][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[H:32])[Br:20])[H:33])[C:8](=[C:7]([H:28])[H:29])[O-:9])[H:30].[H:25][c:6]1[c:5]([c:4]([c:12]([c:11]([c:10]1[H:26])[Br:13])[H:27])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('27\tsigma\t12\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1cccc(c1)Br.[CH2:10]=[C:11](c1cccc(c1)Br)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1cccc(c1)Br)(c2cccc(c2)Br)[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1c(cccc1Br)[C:20](=[O:21])C.C=C(c1cccc(c1)Br)[O-]>>[H:10][C:20](C)(c1cccc([c+:11]1)Br)[O-:21].C=C(c1cccc(c1)Br)[O-] 10,11=10,20;20,21=21
3948

---

[H:31][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[H:32])[Br:20])[H:33])[C:8](=[C:7]([H:28])[H:29])[O-:9])[H:30].[H:25][c:6]1[c:5]([c:4]([c:12]([c:11]([c:10]1[H:26])[Br:13])[H:27])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('30\tsigma\t15\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1cccc(c1)Br.[CH2:10]=[C:11](c1cccc(c1)Br)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1cccc(c1)Br)(c2cccc(c2)Br)[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1ccc(cc1C(=C)[O-])Br.C[C:20](=[O:21])c1cccc(c1)Br>>[H:10][C:20](C)(c1cccc(c1)Br)[O-:21].C=C(c1cc(cc[c+:11]1)Br)[O-] 10,11=10,20;20,21=21
3948

---

[H:31][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[H:32])[Br:20])[H:33])[C:8](=[C:7]([H:28])[H:29])[O-:9])[H:30].[H:25][c:6]1[c:5]([c:4]([c:12]([c:11]([c:10]1[H:26])[Br:13])[H:27])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('31\tsigma\t16\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1cccc(c1)Br.[CH2:10]=[C:11](c1cccc(c1)Br)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1cccc(c1)Br)(c2cccc(c2)Br)[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1cc(cc(c1)Br)C(=C)[O-].C[C:20](=[O:21])c1cccc(c1)Br>>[H:10][C:20](C)(c1cccc(c1)Br)[O-:21].C=C(c1c[c+:11]cc(c1)Br)[O-] 10,11=10,20;20,21=21
3948

---

[H:10031][c:10016]1[c:10015]([c:10014]([c:10019]([c:10018]([c:10017]1[H:10032])[Br:10020])[H:10033])[C:10008](=[C:10007]([H:10028])[H:10029])[O-:10009])[H:10030].[H:31][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[H:32])[Br:20])[H:33])[C:8](=[C:7]([H:28])[H:29])[O-:9])[H:30].[H:25][c:6]1[c:5]([c:4]([c:12]([c:11]([c:10]1[H:26])[Br:13])[H:27])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10028\tsigma\t10007\t2; 10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1cccc(c1)Br.C=C(c1cccc(c1)Br)[O-].[CH2:10]=[C:11](c1cccc(c1)Br)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1cccc(c1)Br)(c2cccc(c2)Br)[O-:21].C=C(c1cccc(c1)Br)[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH:21]=[C:22](c1cccc(c1)Br)[O-:23].CC(=O)c1cccc(c1)Br.[CH2:10]=[C:11](c1cccc(c1)Br)[O-:12]>>[H:20][CH2:10][C:11](=[O:12])c1cccc(c1)Br.CC(=O)c1cccc(c1)Br.[CH:21]#[C:22]c1cccc(c1)Br.[O-2:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
3949

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C@:21](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10].[OH3+]>>[CH3:20][O:10][C@-:21](CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH3+] 10=20;20,21=21
3951

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tpi\t16\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
n_O > π^*_C:C > σ^*_C-C C[C@:22]([CH2:23]C(=O)c1cccc(c1)Br)([c:21]2cccc([cH:20]2)Br)[O-:10].[OH3+]>>C[C@:22]1=[c:21]2cccc([cH:20]2[O:10]1)Br.[CH2-:23]C(=O)c1cccc(c1)Br.[OH3+] 10=20;20,21=21,22;22,23=23
3951

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tpi\t5\t2; 4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C C[C@:23]([CH2:22][C:21](=[O:20])c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10].[OH3+]>>C[C@@-:23](c1cccc(c1)Br)[O:10][O:20][C:21](=[CH2:22])c2cccc(c2)Br.[OH3+] 10=20;20,21=21,22;22,23=23
3951

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tpi\t9\t2; 5\tpi\t8\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C=O C[C@](C[C:22](=[O:23])[c:21]1cccc([cH:20]1)Br)(c2cccc(c2)Br)[O-:10].[OH3+]>>C[C@]1(C[C:22](=[c:21]cccc([cH:20][O:10]1)Br)[O-:23])c2cccc(c2)Br.[OH3+] 10=20;20,21=21,22;22,23=23
3951

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t4\t2; 5\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([C:22](=O)[c:23]1cccc(c1)Br)[C@@](C)(c2cccc(c2)Br)[O-:10].[OH3+]>>[H:20][O:10][C@@](C)([CH:21]=[C:22]=O)c1cccc(c1)Br.c1c[c-:23]cc(c1)Br.[OH3+] 10=20;20,21=21,22;22,23=23
3951

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tpi\t9\t2; 10\tpi\t11\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C C[C@](CC(=O)[c:21]1[cH:22][cH:23]cc([cH:20]1)Br)(c2cccc(c2)Br)[O-:10].[OH3+]>>[cH-:23]=cc(=[cH:20][O:10][C@@](C)(CC(=O)[c:21]=[cH:22])c1cccc(c1)Br)Br.[OH3+] 10=20;20,21=21,22;22,23=23
3951

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '37\tsigma\t21\t2; 16\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1[c:22](cccc1Br)[C@:23](C)(CC(=O)c2cccc(c2)Br)[O-:10].[OH3+]>>[H:20][O:10][C@@-:23](C)CC(=O)c1cccc(c1)Br.c1c[c:22][c:21]c(c1)Br.[OH3+] 10=20;20,21=21,22;22,23=23
3951

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tpi\t20\t2; 21\tpi\t16\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
n_O > π^*_C:C > π^*_C:C C[C@](CC(=O)c1cccc(c1)Br)([c:23]2cc[cH:20][c:21]([cH:22]2)Br)[O-:10].[OH3+]>>C[C@@]1([c-:23]2cc[cH:20]([c:21]([cH:22]2)Br)[O:10]1)CC(=O)c3cccc(c3)Br.[OH3+] 10=20;20,21=21,22;22,23=23
3951

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:11][C@:10](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-]>>[H:20][C@@:10](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-].[CH3+:11].[OH2:21] 10,11=10,20;20,21=21
3951

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('21\tpi\t16\t2; 3\tsigma\t1\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
σ_C-O > π_C:C > σ^*_H-O [H:20][OH2+:21].C[C@:12](CC(=O)c1cccc(c1)Br)([c:11]2cccc([cH:10]2)Br)[O-:13]>>[H:20][cH:10]1[c:11](=[C@:12](C)CC(=O)c2cccc(c2)Br)cccc1Br.[OH2:21].[O:13] 10,11=10,20;12,13=11,12;20,21=21
3951

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tpi\t10\t2; 9\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][OH2+:21].C[C@](C[C:13](=O)[c:12]1[cH:11][cH:10]cc(c1)Br)(c2cccc(c2)Br)[O-]>>[H:20][cH:10]=cc(=c[c:12]=[cH:11])Br.C[C@](C[C+:13]=O)(c1cccc(c1)Br)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
3951

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1c[cH:11][cH:10]c(c1)Br)(c2cccc(c2)Br)[O-]>>[H:20][cH:10]1[cH+:11]cc(cc1Br)C(=O)C[C@@](C)(c2cccc(c2)Br)[O-].[OH2:21] 10,11=10,20;20,21=21
3951

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('15\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
n_Br > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1cccc(c1)[Br:10])(c2cccc(c2)Br)[O-]>>[H:20][Br+:10]c1cccc(c1)C(=O)C[C@@](C)(c2cccc(c2)Br)[O-].[OH2:21] 10=20;20,21=21
3951

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('21\tpi\t16\t2; 17\tpi\t18\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
π_C:C > π_C:C > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1cccc(c1)Br)([c:11]2[cH:12][cH:13]cc([cH:10]2)Br)[O-]>>[H:20][cH:10]1[c:11]([cH:12][cH+:13]cc1Br)[C@](C)(CC(=O)c2cccc(c2)Br)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
3951

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('18\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1cccc(c1)Br)(c2c[cH:10][cH:11]c(c2)Br)[O-]>>[H:20][cH:10]=cc(=cc(=[cH+:11])Br)[C@](C)(CC(=O)c1cccc(c1)Br)[O-].[OH2:21] 10,11=10,20;20,21=21
3951

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:10006][O+:10007]([H:10023])[H:10024].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10006\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10].[OH3+]>>[H:20][O:10][C@@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH3+].[OH2:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH2+:10].[H:20][OH2+:21].C[C@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-]>>[H+:11].[H:20][OH2+:10].C[C@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-].[OH2:21] 10,11=10,20;20,21=21
3953

---

[H:28][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:29])[Br:12])[H:30])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[H:37])[Br:21])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:27].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tpi\t9\t2; 8\tsigma\t28\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@@](C)(c2cccc(c2)Br)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])(c2cccc(c2)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1cc(c[c:20]([cH:21]1)Br)C(=O)C[C@@](C)(c2cccc(c2)Br)O.CC[O-:10].[Na+]>>[H-:23].[cH:21]=[c:22]c=c(c=[c:20]([O:10]CC)Br)C(=O)C[C@@](C)(c1cccc(c1)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
3954

---

[H:28][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:29])[Br:12])[H:30])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[H:37])[Br:21])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:27].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '35\tsigma\t17\t2; 16\tsigma\t34\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@@](C)(c2cccc(c2)Br)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])(c2cccc(c2)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][c:21]1cc(cc([c:22]1[H:23])[C@](C)(CC(=O)c2cccc(c2)Br)O)Br.CC[O-:10].[Na+]>>[H-:23].[H:20][O:10]CC.C[C@](CC(=O)c1cccc(c1)Br)(c2cc(c[c:21][c:22]2)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
3954

---

[H:28][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:29])[Br:12])[H:30])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[H:37])[Br:21])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:27].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tsigma\t38\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@@](C)(c2cccc(c2)Br)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])(c2cccc(c2)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O:20][C@@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.CC[O-:10].[Na+]>>[H-:21].CC[O:10][O:20][C@@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[Na+] 10=20;20,21=21
3954

---

[H:28][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:29])[Br:12])[H:30])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[H:37])[Br:21])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:27].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@@](C)(c2cccc(c2)Br)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])(c2cccc(c2)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_Br-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc[c:11](c1)[Br:10])[C@@](C)(c2cccc(c2)Br)O.CC[O-].[Na+]>>[H:20][Br:10].CC[O-].C[C@]([CH:21]=[C:22](c1ccc[c+:11]c1)[O-:23])(c2cccc(c2)Br)O.[Na+] 10,11=10,20;20,21=21,22;22,23=23
3954

---

[H:28][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:29])[Br:12])[H:30])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[H:37])[Br:21])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:27].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@@](C)(c2cccc(c2)Br)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])(c2cccc(c2)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
n_Br > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)[Br:10])[C@@](C)(c2cccc(c2)Br)O.CC[O-].[Na+]>>[H:20][Br+:10]c1cccc(c1)[C:22](=[CH:21][C@@](C)(c2cccc(c2)Br)O)[O-:23].CC[O-].[Na+] 10=20;20,21=21,22;22,23=23
3954

---

[H:28][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:29])[Br:12])[H:30])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[H:37])[Br:21])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:27].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t22\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@@](C)(c2cccc(c2)Br)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])(c2cccc(c2)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@@:10](C)(c2cccc(c2)Br)[OH:11].CC[O-].[Na+]>>[H:20][C@@:10](C)([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])c2cccc(c2)Br.CC[O-].[OH+:11].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3954

---

[H:28][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:29])[Br:12])[H:30])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[H:37])[Br:21])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:27].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tpi\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@@](C)(c2cccc(c2)Br)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])(c2cccc(c2)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
π_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@@](C)(c2[cH:11][cH:10]cc(c2)Br)O.CC[O-].[Na+]>>[H:20][cH:10]1cc(cc([cH+:11]1)[C@](C)([CH:21]=[C:22](c2cccc(c2)Br)[O-:23])O)Br.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3954

---

[H:28][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:29])[Br:12])[H:30])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[H:37])[Br:21])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:27].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('22\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@@](C)(c2cccc(c2)Br)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])(c2cccc(c2)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@@:11](C)(c2cccc(c2)Br)[OH:10].CC[O-].[Na+]>>[H:20][OH:10].CC[O-].C[C@+:11]([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])c2cccc(c2)Br.[Na+] 10,11=10,20;20,21=21,22;22,23=23
3954

---

[H:28][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:29])[Br:12])[H:30])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[H:37])[Br:21])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:27].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('38\tsigma\t22\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@@](C)(c2cccc(c2)Br)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])(c2cccc(c2)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@@](C)(c2cccc(c2)Br)[O:11][H:10].CC[O-].[Na+]>>[H:20][H:10].CC[O-].C[C@]([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])(c2cccc(c2)Br)[O+:11].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3954

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '30\tsigma\t10\t2; 9\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1ccc(c[c:22]1[C:23](=O)C[C@](C)(c2cccc(c2)Br)[O-:10])Br.[OH3+]>>[H:20][O:10][C@](C)(C[C-:23]=O)c1cccc(c1)Br.c1cc(c[c:22][c:21]1)Br.[OH3+] 10=20;20,21=21,22;22,23=23
3957

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '30\tsigma\t10\t2; 9\tpi\t14\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc([cH:23][c:22]1C(=O)C[C@](C)(c2cccc(c2)Br)[O-:10])Br.[OH3+]>>[H:20][O:10][C@](C)(CC(=O)[c:22]=[c:21]c=cc(=[cH-:23])Br)c1cccc(c1)Br.[OH3+] 10=20;20,21=21,22;22,23=23
3957

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@@](CC(=O)c1c[cH:20][cH:21]c(c1)Br)(c2cccc(c2)Br)[O-:10].[OH3+]>>C[C@@]1(CC(=O)c2c[cH:20]([cH-:21]c(c2)Br)[O:10]1)c3cccc(c3)Br.[OH3+] 10=20;20,21=21
3957

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tpi\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C C[C@@](CC(=O)[c:21]1cccc([cH:20]1)Br)(c2cccc(c2)Br)[O-:10].[OH3+]>>C[C@@]1(CC(=O)[c-:21]cccc([cH:20][O:10]1)Br)c2cccc(c2)Br.[OH3+] 10=20;20,21=21
3957

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('21\tpi\t16\t2; 3\tsigma\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
σ_C-C > π_C:C > σ^*_H-O [H:20][OH2+:21].C[C@@:12]([CH2:13]C(=O)c1cccc(c1)Br)([c:11]2cccc([cH:10]2)Br)[O-]>>[H:20][cH:10]1[c:11](=[C@@:12](C)[O-])cccc1Br.[CH2+:13]C(=O)c1cccc(c1)Br.[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
3957

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t16\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[C@@:10](CC(=O)c1cccc(c1)Br)([c:11]2cccc(c2)Br)[O-]>>[H:20][C@@:10](C)(CC(=O)c1cccc(c1)Br)[O-].c1c[c+:11]cc(c1)Br.[OH2:21] 10,11=10,20;20,21=21
3957

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tpi\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)[c:11]1cccc([cH:10]1)Br)(c2cccc(c2)Br)[O-]>>[H:20][cH:10]=c(c=cc=[c+:11]C(=O)C[C@](C)(c1cccc(c1)Br)[O-])Br.[OH2:21] 10,11=10,20;20,21=21
3957

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tpi\t18\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
π_C:C > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1cccc(c1)Br)(c2[cH:10][cH:11]cc(c2)Br)[O-]>>[H:20][cH:10]1[cH+:11]cc(cc1[C@@](C)(CC(=O)c2cccc(c2)Br)[O-])Br.[OH2:21] 10,11=10,20;20,21=21
3957

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('19\tsigma\t18\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1cccc(c1)Br)(c2c[cH:11][cH:10]c(c2)Br)[O-]>>[H:20][cH:10]=c(c=c(c=[cH+:11])[C@@](C)(CC(=O)c1cccc(c1)Br)[O-])Br.[OH2:21] 10,11=10,20;20,21=21
3957

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('25\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-].[H:20][OH2+:21]>>[H:10][H:20].[CH2+:11][C@@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-].[OH2:21] 10,11=10,20;20,21=21
3957

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('30\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1ccc(cc1C(=O)C[C@](C)(c2cccc(c2)Br)[O-])Br.[H:20][OH2+:21]>>[H:10][H:20].C[C@@](CC(=O)c1cc(cc[c+:11]1)Br)(c2cccc(c2)Br)[O-].[OH2:21] 10,11=10,20;20,21=21
3957

---

[H:31][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[H:32])[Br:15])[H:33])[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:17]([c:18]([c:19]([c:20]([c:21]2[H:37])[Br:22])[H:36])[H:35])[H:34])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:30].[H:10006][O+:10007]([H:10023])[H:10024].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10006\tsigma\t10007\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-:10].[OH3+]>>[H:20][O:10][C@](C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.[OH3+].[OH2:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH2+:11].[H:20][OH2+:21].C[C@@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-]>>[H:10][H:20].C[C@@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)[O-].[OH2:21].[OH2+2:11] 10,11=10,20;20,21=21
3959

---

[H:28][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:29])[Br:12])[H:30])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[H:37])[Br:21])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:27].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@](C)(c2cccc(c2)Br)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])(c2cccc(c2)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].C[C@@:23]([CH2:22][C:21](=[O:20])c1cccc(c1)Br)(c2cccc(c2)Br)O.[Na+]>>CC[O:10][O:20][C:21](=[CH2:22])c1cccc(c1)Br.C[C@-:23](c1cccc(c1)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
3960

---

[H:28][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:29])[Br:12])[H:30])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[H:37])[Br:21])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:27].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@](C)(c2cccc(c2)Br)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])(c2cccc(c2)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].C[C@@](C[C:20](=[O:21])c1cccc(c1)Br)(c2cccc(c2)Br)O.[Na+]>>CC[O:10][C:20](C[C@](C)(c1cccc(c1)Br)O)(c2cccc(c2)Br)[O-:21].[Na+] 10=20;20,21=21
3960

---

[H:28][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:29])[Br:12])[H:30])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[H:37])[Br:21])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:27].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t6\t2; 7\tsigma\t27\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@](C)(c2cccc(c2)Br)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])(c2cccc(c2)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc([cH:20][c:21]1C(=O)C[C@](C)(c2cccc(c2)Br)O)Br.CC[O-:10].[Na+]>>[H-:23].CC[O:10][cH:20]=c(c=c[c:22]=[c:21]C(=O)C[C@](C)(c1cccc(c1)Br)O)Br.[Na+] 10=20;20,21=21,22;22,23=23
3960

---

[H:28][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:29])[Br:12])[H:30])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[H:37])[Br:21])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:27].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tpi\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@](C)(c2cccc(c2)Br)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])(c2cccc(c2)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C:C CC[O-:10].C[C@@](CC(=O)c1cccc(c1)Br)(c2[cH:20][cH:21]cc(c2)Br)O.[Na+]>>CC[O:10][cH:20]1[cH-:21]cc(cc1[C@@](C)(CC(=O)c2cccc(c2)Br)O)Br.[Na+] 10=20;20,21=21
3960

---

[H:28][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:29])[Br:12])[H:30])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[H:37])[Br:21])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:27].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t36\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@](C)(c2cccc(c2)Br)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])(c2cccc(c2)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1Br)[C@@](C)(CC(=O)c2cccc(c2)Br)O.CC[O-:10].[Na+]>>[H-:21].CC[O:10][c:20]1ccc(cc1Br)[C@@](C)(CC(=O)c2cccc(c2)Br)O.[Na+] 10=20;20,21=21
3960

---

[H:28][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:29])[Br:12])[H:30])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[H:37])[Br:21])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:27].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t39\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@](C)(c2cccc(c2)Br)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])(c2cccc(c2)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C[O-:10].C[C@@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)O.[Na+]>>[H-:21].C[C@@](CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)O.[CH2:20]1C[O:10]1.[Na+] 10=20;20,21=21
3960

---

[H:28][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:29])[Br:12])[H:30])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[H:37])[Br:21])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:27].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@](C)(c2cccc(c2)Br)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])(c2cccc(c2)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc[c:10]([cH:11]1)Br)[C@](C)(c2cccc(c2)Br)O.CC[O-].[Na+]>>[H:20][c:10]1(cccc([cH+:11]1)[C:22](=[CH:21][C@](C)(c2cccc(c2)Br)O)[O-:23])Br.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3960

---

[H:28][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:29])[Br:12])[H:30])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[H:37])[Br:21])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:27].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@](C)(c2cccc(c2)Br)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])(c2cccc(c2)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_Br-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc[c:11](c1)[Br:10])[C@](C)(c2cccc(c2)Br)O.CC[O-].[Na+]>>[H:20][Br:10].CC[O-].C[C@@]([CH:21]=[C:22](c1ccc[c+:11]c1)[O-:23])(c2cccc(c2)Br)O.[Na+] 10,11=10,20;20,21=21,22;22,23=23
3960

---

[H:28][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[H:29])[Br:12])[H:30])[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:16]([c:17]([c:18]([c:19]([c:20]2[H:37])[Br:21])[H:36])[H:35])[H:34])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:27].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@](C)(c2cccc(c2)Br)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1cccc(c1)Br)[O-:23])(c2cccc(c2)Br)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)[C@:11]([CH3:10])(c2cccc(c2)Br)O.CC[O-].[Na+]>>[H:20][CH3:10].CC[O-].c1cc(cc(c1)Br)[C:22](=[CH:21][C@@+:11](c2cccc(c2)Br)O)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3960

---

[H:18][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[H:21])[H:20])[I:12])[H:19].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1ccc(cc1)I.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C:22](c1ccc(cc1)I)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C:20](=O)[c:21]1ccc(cc1)I.[Na+]>>CC[O:10][C:20](=O)C.c1cc(cc[c-:21]1)I.[Na+] 10=20;20,21=21
3963

---

[H:18][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[H:21])[H:20])[I:12])[H:19].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1ccc(cc1)I.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C:22](c1ccc(cc1)I)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].CC(=O)c1c[cH:20][c:21](cc1)I.[Na+]>>CC[O:10][cH:20]1cc(cc[c-:21]1I)C(=O)C.[Na+] 10=20;20,21=21
3963

---

[H:18][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[H:21])[H:20])[I:12])[H:19].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1ccc(cc1)I.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C:22](c1ccc(cc1)I)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].CC(=O)c1c[cH:21][c:20](cc1)I.[Na+]>>CC[O:10][c:20]1([cH-:21]cc(cc1)C(=O)C)I.[Na+] 10=20;20,21=21
3963

---

[H:18][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[H:21])[H:20])[I:12])[H:19].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t10\t2; 11\tpi\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1ccc(cc1)I.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C:22](c1ccc(cc1)I)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][c:23](ccc1I)C(=O)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.[cH:22]=[c:21]c(=cc=[c-:23]C(=O)C)I.[Na+] 10=20;20,21=21,22;22,23=23
3963

---

[H:18][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[H:21])[H:20])[I:12])[H:19].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1ccc(cc1)I.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C:22](c1ccc(cc1)I)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1ccc([cH:10][cH:11]1)I.CC[O-].[Na+]>>[H:20][cH:10]1[cH+:11]c(ccc1I)[C:22](=[CH2:21])[O-:23].CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3963

---

[H:18][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[H:21])[H:20])[I:12])[H:19].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:5].[Na+:15]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1ccc(cc1)I.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[C:22](c1ccc(cc1)I)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1ccc(cc1)I.[CH3:11][CH2:10][O-].[Na+]>>[H:20][CH2:10][O-].[CH3+:11].[CH2:21]=[C:22](c1ccc(cc1)I)[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3963

---

[H:30][c:15]1[c:16]([c:17]([c:18]([c:19]([c:14]1[C:8](=[C:7]([H:28])[H:29])[O-:9])[H:33])[H:32])[I:20])[H:31].[H:24][c:5]1[c:6]([c:10]([c:11]([c:12]([c:4]1[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:27])[H:26])[I:13])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '21\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccc(cc1)I.[CH2:10]=[C:11](c1ccc(cc1)I)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccc(cc1)I)(c2ccc(cc2)I)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])c1ccc(cc1)I.[CH2:10]=[C:11](c1ccc(cc1)I)[O-:12]>>[H:20][CH2:10][C:11](=[O:12])c1ccc(cc1)I.[CH2:21]=[C:22](c1ccc(cc1)I)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
3966

---

[H:30][c:15]1[c:16]([c:17]([c:18]([c:19]([c:14]1[C:8](=[C:7]([H:28])[H:29])[O-:9])[H:33])[H:32])[I:20])[H:31].[H:24][c:5]1[c:6]([c:10]([c:11]([c:12]([c:4]1[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:27])[H:26])[I:13])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '17\tpi\t18\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccc(cc1)I.[CH2:10]=[C:11](c1ccc(cc1)I)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccc(cc1)I)(c2ccc(cc2)I)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C CC(=O)c1ccc(cc1)I.[CH2:10]=[C:11](c1cc[c:20]([cH:21]c1)I)[O-:12]>>[cH-:21]=cc1cc[c:20]([CH2:10][C:11]1=[O:12])I.CC(=O)c1ccc(cc1)I 10,11=10,20;12=11;20,21=21
3966

---

[H:30][c:15]1[c:16]([c:17]([c:18]([c:19]([c:14]1[C:8](=[C:7]([H:28])[H:29])[O-:9])[H:33])[H:32])[I:20])[H:31].[H:24][c:5]1[c:6]([c:10]([c:11]([c:12]([c:4]1[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:27])[H:26])[I:13])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '19\tpi\t14\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccc(cc1)I.[CH2:10]=[C:11](c1ccc(cc1)I)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccc(cc1)I)(c2ccc(cc2)I)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C CC(=O)c1ccc(cc1)I.[CH2:10]=[C:11]([c:21]1ccc(c[cH:20]1)I)[O-:12]>>CC(=O)c1ccc(cc1)I.c1cc(c[cH:20][CH2:10][C:11](=[O:12])[c-:21]1)I 10,11=10,20;12=11;20,21=21
3966

---

[H:30][c:15]1[c:16]([c:17]([c:18]([c:19]([c:14]1[C:8](=[C:7]([H:28])[H:29])[O-:9])[H:33])[H:32])[I:20])[H:31].[H:24][c:5]1[c:6]([c:10]([c:11]([c:12]([c:4]1[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:27])[H:26])[I:13])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccc(cc1)I.[CH2:10]=[C:11](c1ccc(cc1)I)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccc(cc1)I)(c2ccc(cc2)I)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C:C > π^*_C=O C[C:20](=[O:21])[c:10]1[cH:11]cc(cc1)I.C=C(c1ccc(cc1)I)[O-]>>C[C:20](=[c:10]1ccc(c[cH+:11]1)I)[O-:21].C=C(c1ccc(cc1)I)[O-] 10,11=10,20;20,21=21
3966

---

[H:30][c:15]1[c:16]([c:17]([c:18]([c:19]([c:14]1[C:8](=[C:7]([H:28])[H:29])[O-:9])[H:33])[H:32])[I:20])[H:31].[H:24][c:5]1[c:6]([c:10]([c:11]([c:12]([c:4]1[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:27])[H:26])[I:13])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('13\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccc(cc1)I.[CH2:10]=[C:11](c1ccc(cc1)I)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccc(cc1)I)(c2ccc(cc2)I)[O-:21] 10,11=10,20;12=11;20,21=21
n_I > π^*_C=O C[C:20](=[O:21])c1ccc(cc1)[I:10].C=C(c1ccc(cc1)I)[O-]>>C[C:20]1(c2ccc(cc2)[I+:10]1)[O-:21].C=C(c1ccc(cc1)I)[O-] 10=20;20,21=21
3966

---

[H:30][c:15]1[c:16]([c:17]([c:18]([c:19]([c:14]1[C:8](=[C:7]([H:28])[H:29])[O-:9])[H:33])[H:32])[I:20])[H:31].[H:24][c:5]1[c:6]([c:10]([c:11]([c:12]([c:4]1[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:27])[H:26])[I:13])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t28\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccc(cc1)I.[CH2:10]=[C:11](c1ccc(cc1)I)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccc(cc1)I)(c2ccc(cc2)I)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]=C(c1ccc(cc1)I)[O-].C[C:20](=[O:21])c1ccc(cc1)I>>[H+:11].C[C:20]([CH:10]=C(c1ccc(cc1)I)[O-])(c2ccc(cc2)I)[O-:21] 10,11=10,20;20,21=21
3966

---

[H:30][c:15]1[c:16]([c:17]([c:18]([c:19]([c:14]1[C:8](=[C:7]([H:28])[H:29])[O-:9])[H:33])[H:32])[I:20])[H:31].[H:24][c:5]1[c:6]([c:10]([c:11]([c:12]([c:4]1[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:27])[H:26])[I:13])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('15\tpi\t16\t2; 17\tsigma\t20\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])c1ccc(cc1)I.[CH2:10]=[C:11](c1ccc(cc1)I)[O-:12]>>C[C:20]([CH2:10][C:11](=[O:12])c1ccc(cc1)I)(c2ccc(cc2)I)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-I > π_C-C > π^*_C=O C[C:20](=[O:21])c1ccc(cc1)I.C=C(c1[cH:10][cH:11][c:12](cc1)[I:13])[O-]>>[cH:11]=[c:12]c=cc(=[cH:10][C:20](C)(c1ccc(cc1)I)[O-:21])C(=C)[O-].[I+:13] 10,11=10,20;12,13=11,12;20,21=21
3966

---

[H:30][c:10]1[c:11]([c:12]([c:13]([c:14]([c:9]1[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:34])[H:35])[I:22])[H:36])[H:37])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:33])[H:32])[I:15])[H:31].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1ccc(cc1)I)c2ccc(cc2)I.[OH2:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@](CC(=O)c1ccc(cc1)I)(c2cc[c:20]([cH:21]c2)I)[O-:10].[OH3+]>>C[C@@]1(c2c[cH-:21][c:20](cc2)([O:10]1)I)CC(=O)c3ccc(cc3)I.[OH3+] 10=20;20,21=21
3969

---

[H:30][c:10]1[c:11]([c:12]([c:13]([c:14]([c:9]1[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:34])[H:35])[I:22])[H:36])[H:37])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:33])[H:32])[I:15])[H:31].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1ccc(cc1)I)c2ccc(cc2)I.[OH2:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@](CC(=O)c1ccc(cc1)I)(c2[cH:21][cH:20]c(cc2)I)[O-:10].[OH3+]>>C[C@@]1(c2[cH-:21][cH:20](c(cc2)I)[O:10]1)CC(=O)c3ccc(cc3)I.[OH3+] 10=20;20,21=21
3969

---

[H:30][c:10]1[c:11]([c:12]([c:13]([c:14]([c:9]1[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:34])[H:35])[I:22])[H:36])[H:37])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:33])[H:32])[I:15])[H:31].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tpi\t5\t2; 4\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1ccc(cc1)I)c2ccc(cc2)I.[OH2:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH2+:21].C[C@:13]([CH2:12][C:11](=[O:10])c1ccc(cc1)I)(c2ccc(cc2)I)[O-]>>[H:20][O:10][C:11](=[CH2:12])c1ccc(cc1)I.C[C@@+:13](c1ccc(cc1)I)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
3969

---

[H:30][c:10]1[c:11]([c:12]([c:13]([c:14]([c:9]1[C:5](=[O:8])[C:4]([H:28])([H:29])[C@:3]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:34])[H:35])[I:22])[H:36])[H:37])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:33])[H:32])[I:15])[H:31].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('30\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@](CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)c1ccc(cc1)I)c2ccc(cc2)I.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cc(ccc1C(=O)C[C@@](C)(c2ccc(cc2)I)[O-])I.[H:20][OH2+:21]>>[H:10][H:20].C[C@](CC(=O)c1ccc(c[c+:11]1)I)(c2ccc(cc2)I)[O-].[OH2:21] 10,11=10,20;20,21=21
3969

---

[H:27][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:34])[H:35])[I:21])[H:36])[H:37])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:30])[H:29])[I:12])[H:28].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc(cc1)I)[C@@](C)(c2ccc(cc2)I)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccc(cc1)I)[O-:23])(c2ccc(cc2)I)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@]([CH2:21][C:20](=O)c1ccc(cc1)I)(c2ccc(cc2)I)O.[Na+]>>CC[O:10][C:20](=O)c1ccc(cc1)I.C[C@]([CH2-:21])(c1ccc(cc1)I)O.[Na+] 10=20;20,21=21
3972

---

[H:27][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:34])[H:35])[I:21])[H:36])[H:37])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:30])[H:29])[I:12])[H:28].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t27\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc(cc1)I)[C@@](C)(c2ccc(cc2)I)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccc(cc1)I)[O-:23])(c2ccc(cc2)I)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1cc(ccc1C(=O)C[C@@](C)(c2ccc(cc2)I)O)I.CC[O-:10].[Na+]>>[H-:21].CC[O:10][c:20]1cc(ccc1C(=O)C[C@@](C)(c2ccc(cc2)I)O)I.[Na+] 10=20;20,21=21
3972

---

[H:27][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:34])[H:35])[I:21])[H:36])[H:37])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:30])[H:29])[I:12])[H:28].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc(cc1)I)[C@@](C)(c2ccc(cc2)I)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccc(cc1)I)[O-:23])(c2ccc(cc2)I)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-I CC[O-:10].C[C@](CC(=O)c1cc[c:20](cc1)[I:21])(c2ccc(cc2)I)O.[Na+]>>CC[O:10][c:20]1ccc(cc1)C(=O)C[C@@](C)(c2ccc(cc2)I)O.[Na+].[I-:21] 10=20;20,21=21
3972

---

[H:27][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:34])[H:35])[I:21])[H:36])[H:37])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:30])[H:29])[I:12])[H:28].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t34\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc(cc1)I)[C@@](C)(c2ccc(cc2)I)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccc(cc1)I)[O-:23])(c2ccc(cc2)I)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1cc(ccc1[C@](C)(CC(=O)c2ccc(cc2)I)O)I.CC[O-:10].[Na+]>>[H-:21].CC[O:10][c:20]1cc(ccc1[C@](C)(CC(=O)c2ccc(cc2)I)O)I.[Na+] 10=20;20,21=21
3972

---

[H:27][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:34])[H:35])[I:21])[H:36])[H:37])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:30])[H:29])[I:12])[H:28].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc(cc1)I)[C@@](C)(c2ccc(cc2)I)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccc(cc1)I)[O-:23])(c2ccc(cc2)I)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1c[cH:11][c:10](cc1)I)[C@@](C)(c2ccc(cc2)I)O.CC[O-].[Na+]>>[H:20][c:10]1(ccc(c[cH+:11]1)[C:22](=[CH:21][C@@](C)(c2ccc(cc2)I)O)[O-:23])I.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3972

---

[H:27][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:1](=[O:2])[C:3]([H:4])([H:26])[C@:13]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:34])[H:35])[I:21])[H:36])[H:37])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:30])[H:29])[I:12])[H:28].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('20\tpi\t15\t2; 13\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc(cc1)I)[C@@](C)(c2ccc(cc2)I)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@]([CH:21]=[C:22](c1ccc(cc1)I)[O-:23])(c2ccc(cc2)I)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc(cc1)I)[C@@:12]([CH3:13])([c:11]2[cH:10]cc(cc2)I)O.CC[O-].[Na+]>>[H:20][cH:10]=cc(=cc=[c:11]=[C@@:12]([CH:21]=[C:22](c1ccc(cc1)I)[O-:23])O)I.[CH3+:13].CC[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
3972

---

[H:30][c:10]1[c:11]([c:12]([c:13]([c:14]([c:9]1[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:34])[H:35])[I:22])[H:36])[H:37])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:33])[H:32])[I:15])[H:31].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '33\tsigma\t14\t2; 9\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccc(cc1)I)c2ccc(cc2)I.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cc(cc[c:22]1[C:23](=O)C[C@](C)(c2ccc(cc2)I)[O-:10])I.[OH3+]>>[H:20][O:10][C@](C)(C[C-:23]=O)c1ccc(cc1)I.c1cc(c[c:21][c:22]1)I.[OH3+] 10=20;20,21=21,22;22,23=23
3975

---

[H:30][c:10]1[c:11]([c:12]([c:13]([c:14]([c:9]1[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:34])[H:35])[I:22])[H:36])[H:37])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:33])[H:32])[I:15])[H:31].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tpi\t10\t2; 9\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccc(cc1)I)c2ccc(cc2)I.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C C[C@@](C[C:23](=O)[c:22]1[cH:21][cH:20]c(cc1)I)(c2ccc(cc2)I)[O-:10].[OH3+]>>[cH:21]=[c:22]c=cc(=[cH:20][O:10][C@](C)(C[C-:23]=O)c1ccc(cc1)I)I.[OH3+] 10=20;20,21=21,22;22,23=23
3975

---

[H:30][c:10]1[c:11]([c:12]([c:13]([c:14]([c:9]1[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:34])[H:35])[I:22])[H:36])[H:37])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:33])[H:32])[I:15])[H:31].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tpi\t5\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccc(cc1)I)c2ccc(cc2)I.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C:C C[C@@](C[C:21](=[O:20])[c:22]1[cH:23]cc(cc1)I)(c2ccc(cc2)I)[O-:10].[OH3+]>>C[C@@]1(C[C:21](=[c:22]2[cH-:23]cc(cc2)I)[O:20][O:10]1)c3ccc(cc3)I.[OH3+] 10=20;20,21=21,22;22,23=23
3975

---

[H:30][c:10]1[c:11]([c:12]([c:13]([c:14]([c:9]1[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:34])[H:35])[I:22])[H:36])[H:37])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:33])[H:32])[I:15])[H:31].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tpi\t21\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccc(cc1)I)c2ccc(cc2)I.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C C[C@@](CC(=O)c1ccc(cc1)I)([c:20]2[cH:21]cc(cc2)I)[O-:10].[OH3+]>>[cH-:21]=cc(=cc=[c:20]1[C@@]([O:10]1)(C)CC(=O)c2ccc(cc2)I)I.[OH3+] 10=20;20,21=21
3975

---

[H:30][c:10]1[c:11]([c:12]([c:13]([c:14]([c:9]1[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:34])[H:35])[I:22])[H:36])[H:37])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:33])[H:32])[I:15])[H:31].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tpi\t17\t2; 16\tpi\t21\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccc(cc1)I)c2ccc(cc2)I.[OH2:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C C[C@@](CC(=O)c1ccc(cc1)I)([c:22]2[cH:23]cc([cH:20][cH:21]2)I)[O-:10].[OH3+]>>[cH-:23]=cc(=[cH:20][O:10][C@@](C)([c:22]=[cH:21])CC(=O)c1ccc(cc1)I)I.[OH3+] 10=20;20,21=21,22;22,23=23
3975

---

[H:30][c:10]1[c:11]([c:12]([c:13]([c:14]([c:9]1[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:34])[H:35])[I:22])[H:36])[H:37])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:33])[H:32])[I:15])[H:31].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tpi\t9\t2; 5\tsigma\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccc(cc1)I)c2ccc(cc2)I.[OH2:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][OH2+:21].C[C@@]([CH2:13][C:12](=O)[c:11]1ccc(c[cH:10]1)I)(c2ccc(cc2)I)[O-]>>[H:20][cH:10]=cc(=cc=[c:11]=[C:12]=O)I.C[C@@]([CH2+:13])(c1ccc(cc1)I)[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
3975

---

[H:30][c:10]1[c:11]([c:12]([c:13]([c:14]([c:9]1[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:34])[H:35])[I:22])[H:36])[H:37])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:33])[H:32])[I:15])[H:31].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tpi\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccc(cc1)I)c2ccc(cc2)I.[OH2:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][OH2+:21].C[C@@](C[C:11](=[O:10])c1ccc(cc1)I)(c2ccc(cc2)I)[O-]>>[H:20][O:10][C+:11](C[C@](C)(c1ccc(cc1)I)[O-])c2ccc(cc2)I.[OH2:21] 10,11=10,20;20,21=21
3975

---

[H:30][c:10]1[c:11]([c:12]([c:13]([c:14]([c:9]1[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:34])[H:35])[I:22])[H:36])[H:37])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:33])[H:32])[I:15])[H:31].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccc(cc1)I)c2ccc(cc2)I.[OH2:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)[c:10]1[cH:11]cc(cc1)I)(c2ccc(cc2)I)[O-]>>[H:20][c:10]1(ccc(c[cH+:11]1)I)C(=O)C[C@](C)(c2ccc(cc2)I)[O-].[OH2:21] 10,11=10,20;20,21=21
3975

---

[H:30][c:10]1[c:11]([c:12]([c:13]([c:14]([c:9]1[C:5](=[O:8])[C:4]([H:28])([H:29])[C@@:3]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:34])[H:35])[I:22])[H:36])[H:37])([C:2]([H:25])([H:26])[H:27])[O-:1])[H:33])[H:32])[I:15])[H:31].[H:6][O+:7]([H:23])[H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)[O-:10]>>[H:20][O:10][C@](C)(CC(=O)c1ccc(cc1)I)c2ccc(cc2)I.[OH2:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH2+:21].C[C@@](CC(=O)[c:11]1[cH:10]cc(cc1)I)(c2ccc(cc2)I)[O-]>>[H:20][cH:10]1cc(cc[c+:11]1C(=O)C[C@](C)(c2ccc(cc2)I)[O-])I.[OH2:21] 10,11=10,20;20,21=21
3975

---

[H:27][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:34])[H:35])[I:21])[H:36])[H:37])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:30])[H:29])[I:12])[H:28].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t6\t2; 7\tpi\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc(cc1)I)[C@](C)(c2ccc(cc2)I)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccc(cc1)I)[O-:23])(c2ccc(cc2)I)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C CC[O-:10].C[C@@](CC(=O)[c:21]1[cH:22][cH:23]c(c[cH:20]1)I)(c2ccc(cc2)I)O.[Na+]>>[cH-:23]=c(c=[cH:20][O:10]CC)I.[cH:22]=[c:21]C(=O)C[C@](C)(c1ccc(cc1)I)O.[Na+] 10=20;20,21=21,22;22,23=23
3978

---

[H:27][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:34])[H:35])[I:21])[H:36])[H:37])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:30])[H:29])[I:12])[H:28].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t27\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc(cc1)I)[C@](C)(c2ccc(cc2)I)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccc(cc1)I)[O-:23])(c2ccc(cc2)I)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1cc(ccc1C(=O)C[C@](C)(c2ccc(cc2)I)O)I.CC[O-:10].[Na+]>>[H-:21].CC[O:10][c:20]1cc(ccc1C(=O)C[C@](C)(c2ccc(cc2)I)O)I.[Na+] 10=20;20,21=21
3978

---

[H:27][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:34])[H:35])[I:21])[H:36])[H:37])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:30])[H:29])[I:12])[H:28].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tpi\t11\t2; 10\tsigma\t29\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc(cc1)I)[C@](C)(c2ccc(cc2)I)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccc(cc1)I)[O-:23])(c2ccc(cc2)I)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][c:20](ccc1I)C(=O)C[C@](C)(c2ccc(cc2)I)O.CC[O-:10].[Na+]>>[H-:23].[cH:21]=[c:22]c(=cc=[c:20](C(=O)C[C@](C)(c1ccc(cc1)I)O)[O:10]CC)I.[Na+] 10=20;20,21=21,22;22,23=23
3978

---

[H:27][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:34])[H:35])[I:21])[H:36])[H:37])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:30])[H:29])[I:12])[H:28].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '31\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc(cc1)I)[C@](C)(c2ccc(cc2)I)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccc(cc1)I)[O-:23])(c2ccc(cc2)I)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21][C@@](CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2-:21][C@@](CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)O.[Na+] 10=20;20,21=21
3978

---

[H:27][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:34])[H:35])[I:21])[H:36])[H:37])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:30])[H:29])[I:12])[H:28].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc(cc1)I)[C@](C)(c2ccc(cc2)I)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccc(cc1)I)[O-:23])(c2ccc(cc2)I)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc(cc1)I)[C@](C)([c:10]2ccc(c[cH:11]2)I)O.CC[O-].[Na+]>>[H:20][c:10]1(ccc(c[cH+:11]1)I)[C@@](C)([CH:21]=[C:22](c2ccc(cc2)I)[O-:23])O.CC[O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3978

---

[H:27][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:34])[H:35])[I:21])[H:36])[H:37])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:30])[H:29])[I:12])[H:28].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('22\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc(cc1)I)[C@](C)(c2ccc(cc2)I)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccc(cc1)I)[O-:23])(c2ccc(cc2)I)O.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc(cc1)I)[C@](C)(c2ccc(cc2)I)[OH:10].CC[O-].[Na+]>>[H:20][OH+:10][C@](C)([CH:21]=[C:22](c1ccc(cc1)I)[O-:23])c2ccc(cc2)I.CC[O-].[Na+] 10=20;20,21=21,22;22,23=23
3978

---

[H:27][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:1](=[O:2])[C:3]([H:4])([H:26])[C@@:13]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:34])[H:35])[I:21])[H:36])[H:37])([C:14]([H:31])([H:32])[H:33])[O:22][H:38])[H:30])[H:29])[I:12])[H:28].[H:39][C:23]([H:40])([H:41])[C:24]([H:42])([H:43])[O-:5].[Na+:25]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('23\tsigma\t24\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc(cc1)I)[C@](C)(c2ccc(cc2)I)O.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@]([CH:21]=[C:22](c1ccc(cc1)I)[O-:23])(c2ccc(cc2)I)O.[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])c1ccc(cc1)I)[C@](C)(c2ccc(cc2)I)O.[CH3:10][CH2:11][O-].[Na+]>>[H:20][CH3:10].C[C@@]([CH:21]=[C:22](c1ccc(cc1)I)[O-:23])(c2ccc(cc2)I)O.[CH2+:11][O-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
3978

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '32\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH2:23]Br)c1ccc(c(c1)F)[N+](=O)[O-:10].c1cc(c(cc1CCCBr)F)[N+](=O)[O-]>>[H:20][O:10][N+](=O)c1ccc(cc1F)[CH:21]=[CH2:22].[CH2-:23]Br.c1cc(c(cc1CCCBr)F)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
3981

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '32\tsigma\t10\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CCBr)c1ccc(c(c1)F)[N+](=O)[O-:10].c1cc(c(cc1CCCBr)F)[N+](=O)[O-]>>[H:20][O:10][N+](=O)c1ccc(cc1F)[CH-:21]CCBr.c1cc(c(cc1CCCBr)F)[N+](=O)[O-] 10=20;20,21=21
3981

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '34\tsigma\t11\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](Cc1ccc(c(c1)F)[N+](=O)[O-:10])CBr.c1cc(c(cc1CCCBr)F)[N+](=O)[O-]>>[H:20][O:10][N+](=O)c1ccc(cc1F)C[CH-:21]CBr.c1cc(c(cc1CCCBr)F)[N+](=O)[O-] 10=20;20,21=21
3981

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tpi\t9\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
π_C:C > σ^*_C-Br [cH:10]1cc(c(c[c:11]1CCCBr)F)[N+](=O)[O-].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][cH:10]2cc(c(c[c+:11]2CCCBr)F)[N+](=O)[O-])F)[N+](=O)[O-].[Br-:21] 10,11=10,20;20,21=21
3981

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tpi\t3\t2; 2\tpi\t9\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
π_C:C > π_C:C > σ^*_C-Br [cH:12]1[cH:11][c:10](c(c[c:13]1CCCBr)F)[N+](=O)[O-].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][c:10]2([cH:11][cH:12][c+:13](cc2F)CCCBr)[N+](=O)[O-])F)[N+](=O)[O-].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
3981

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t29\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Br [H:11][c:10]1cc(c(cc1CCCBr)F)[N+](=O)[O-].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>[H+:11].c1cc(c(cc1CC[CH2:20][c:10]2cc(c(cc2CCCBr)F)[N+](=O)[O-])F)[N+](=O)[O-].[Br-:21] 10,11=10,20;20,21=21
3981

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('19\tpi\t18\t2; 17\tpi\t22\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
π_C:C > π_C:C > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-].[cH:12]1[cH:11][c:10](c(c[c:13]1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CCCBr)F)[N+](=O)[O-].[cH:12]1[cH:11][c:10]2(c(c[c+:13]1CC[CH2:20]2)F)[N+](=O)[O-].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
3981

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('18\tpi\t19\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
π_C:C > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-].c1[cH:10][c:11](c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CCCBr)F)[N+](=O)[O-].c1[cH:10]2[c+:11](c(cc1CC[CH2:20]2)F)[N+](=O)[O-].[Br-:21] 10,11=10,20;20,21=21
3981

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('20\tsigma\t19\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-].c1c[c:11]([c:10](cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CCCBr)F)[N+](=O)[O-].c1c(=cc=[c+:11][N+](=O)[O-])CC[CH2:20][c:10]1F.[Br-:21] 10,11=10,20;20,21=21
3981

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('27\tsp2\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=[O:10])[O-]>>c1cc2c(cc1CC[CH2:20][O+:10]=[N+]2[O-])F.c1cc(c(cc1CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
3981

---

[H:24][c:6]1[c:7]([c:8]([c:9]([c:10]([c:11]1[C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[C:4]([H:31])([H:32])[Br:5])[H:26])[F:14])[N+:15](=[O:16])[O-:17])[H:25].[H:19][C:2]([H:20])([H:21])[C:3]([H:22])([H:23])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t2\t2')
n_O > σ^*_C-Br CC[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-].[Na+]>>CC[O:10][CH2:20]CCc1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20][O-:10].c1cc(c(cc1CCCBr)F)[N+](=O)[O-].[Na+]>>[CH3-:21].[CH2:20]=[O:10].c1cc(c(cc1CCCBr)F)[N+](=O)[O-].[Na+] 10=20;20,21=21
3984

---

[H:24][c:6]1[c:7]([c:8]([c:9]([c:10]([c:11]1[C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[C:4]([H:31])([H:32])[Br:5])[H:26])[F:14])[N+:15](=[O:16])[O-:17])[H:25].[H:19][C:2]([H:20])([H:21])[C:3]([H:22])([H:23])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tpi\t11\t2')
n_O > σ^*_C-Br CC[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-].[Na+]>>CC[O:10][CH2:20]CCc1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:21] 10=20;20,21=21
n_O > π^*_C:C > π^*_C:C CC[O-:10].[cH:22]1[cH:21][c:20](c(c[c:23]1CCCBr)F)[N+](=O)[O-].[Na+]>>CC[O:10][c:20]1([cH:21][cH:22][c-:23](cc1F)CCCBr)[N+](=O)[O-].[Na+] 10=20;20,21=21,22;22,23=23
3984

---

[H:24][c:6]1[c:7]([c:8]([c:9]([c:10]([c:11]1[C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[C:4]([H:31])([H:32])[Br:5])[H:26])[F:14])[N+:15](=[O:16])[O-:17])[H:25].[H:19][C:2]([H:20])([H:21])[C:3]([H:22])([H:23])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tpi\t9\t2; 8\tsigma\t15\t2')
n_O > σ^*_C-Br CC[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-].[Na+]>>CC[O:10][CH2:20]CCc1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:21] 10=20;20,21=21
n_O > π^*_C:C > σ^*_C-N CC[O-:10].c1c[c:22]([c:21]([cH:20]c1CCCBr)F)[N+:23](=O)[O-].[Na+]>>CC[O:10][cH:20]1[c](cc[c:22][c:21]1F)CCCBr.[N:23](=O)[O-].[Na+] 10=20;20,21=21,22;22,23=23
3984

---

[H:24][c:6]1[c:7]([c:8]([c:9]([c:10]([c:11]1[C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[C:4]([H:31])([H:32])[Br:5])[H:26])[F:14])[N+:15](=[O:16])[O-:17])[H:25].[H:19][C:2]([H:20])([H:21])[C:3]([H:22])([H:23])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_C-Br CC[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-].[Na+]>>CC[O:10][CH2:20]CCc1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].c1cc(c([cH:21][c:20]1CCCBr)F)[N+](=O)[O-].[Na+]>>[cH-:21]=c(c(=cc=[c:20](CCCBr)[O:10]CC)[N+](=O)[O-])F.[Na+] 10=20;20,21=21
3984

---

[H:24][c:6]1[c:7]([c:8]([c:9]([c:10]([c:11]1[C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[C:4]([H:31])([H:32])[Br:5])[H:26])[F:14])[N+:15](=[O:16])[O-:17])[H:25].[H:19][C:2]([H:20])([H:21])[C:3]([H:22])([H:23])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '26\tsigma\t10\t2; 11\tpi\t6\t2')
n_O > σ^*_C-Br CC[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-].[Na+]>>CC[O:10][CH2:20]CCc1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C:C [H:20][c:21]1[c:22]([cH:23]cc(c1F)[N+](=O)[O-])CCCBr.CC[O-:10].[Na+]>>[H:20][O:10]CC.[cH-:23]1[cH]c(c([c:21][c:22]1CCCBr)F)[N+](=O)[O-].[Na+] 10=20;20,21=21,22;22,23=23
3984

---

[H:24][c:6]1[c:7]([c:8]([c:9]([c:10]([c:11]1[C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[C:4]([H:31])([H:32])[Br:5])[H:26])[F:14])[N+:15](=[O:16])[O-:17])[H:25].[H:19][C:2]([H:20])([H:21])[C:3]([H:22])([H:23])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '29\tsigma\t13\t2; 12\tsigma\t11\t2')
n_O > σ^*_C-Br CC[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-].[Na+]>>CC[O:10][CH2:20]CCc1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][c:23]1ccc(c(c1)F)[N+](=O)[O-])CBr.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:22]=[CH:21]CBr.c1cc(c(c[c-:23]1)F)[N+](=O)[O-].[Na+] 10=20;20,21=21,22;22,23=23
3984

---

[H:24][c:6]1[c:7]([c:8]([c:9]([c:10]([c:11]1[C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[C:4]([H:31])([H:32])[Br:5])[H:26])[F:14])[N+:15](=[O:16])[O-:17])[H:25].[H:19][C:2]([H:20])([H:21])[C:3]([H:22])([H:23])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '31\tsigma\t4\t2; 13\tsigma\t12\t2')
n_O > σ^*_C-Br CC[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-].[Na+]>>CC[O:10][CH2:20]CCc1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH2:23]c1ccc(c(c1)F)[N+](=O)[O-])Br.CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2-:23]c1ccc(c(c1)F)[N+](=O)[O-].[CH2:22]=[CH:21]Br.[Na+] 10=20;20,21=21,22;22,23=23
3984

---

[H:24][c:6]1[c:7]([c:8]([c:9]([c:10]([c:11]1[C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[C:4]([H:31])([H:32])[Br:5])[H:26])[F:14])[N+:15](=[O:16])[O-:17])[H:25].[H:19][C:2]([H:20])([H:21])[C:3]([H:22])([H:23])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '17\tsigma\t15\t2')
n_O > σ^*_C-Br CC[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-].[Na+]>>CC[O:10][CH2:20]CCc1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_O-N CC[O-:10].c1cc(c(cc1CCCBr)F)[N+:21](=O)[O-:20].[Na+]>>CC[O:10][O-:20].c1cc(c(cc1CCCBr)F)[N:21]=O.[Na+] 10=20;20,21=21
3984

---

[H:24][c:6]1[c:7]([c:8]([c:9]([c:10]([c:11]1[C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[C:4]([H:31])([H:32])[Br:5])[H:26])[F:14])[N+:15](=[O:16])[O-:17])[H:25].[H:19][C:2]([H:20])([H:21])[C:3]([H:22])([H:23])[O-:1].[Na+:18]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsigma\t11\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-].[Na+]>>CC[O:10][CH2:20]CCc1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Br CC[O-].c1cc(c([cH:10][c:11]1CC[CH2:20][Br:21])F)[N+](=O)[O-].[Na+]>>CC[O-].c1cc(c([cH:10][CH2:20]CC[c+:11]1)F)[N+](=O)[O-].[Na+].[Br-:21] 10,11=10,20;20,21=21
3984

---

[H:22][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:3]([H:2])([H:21])[C@@:4]([H:16])([C:17]([H:25])([H:26])[H:27])[Br:5])[H:24])[F:12])[N+:13](=[O:14])[O-:15])[H:23].[H:28][C:18]([H:29])([H:30])[C:19]([H:31])([H:32])[O-:1].[Na+:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '7\tsigma\t22\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[C@@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@H:22]=[CH:21]c1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1cc(c(cc1C[C@@H](C)Br)F)[N+](=O)[O-].CC[O-:10].[Na+]>>[H-:21].CC[O:10][c:20]1cc(c(cc1C[C@@H](C)Br)F)[N+](=O)[O-].[Na+] 10=20;20,21=21
3987

---

[H:22][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:3]([H:2])([H:21])[C@@:4]([H:16])([C:17]([H:25])([H:26])[H:27])[Br:5])[H:24])[F:12])[N+:13](=[O:14])[O-:15])[H:23].[H:28][C:18]([H:29])([H:30])[C:19]([H:31])([H:32])[O-:1].[Na+:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tpi\t6\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[C@@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@H:22]=[CH:21]c1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].C[C@H](C[c:21]1ccc(c([cH:20]1)F)[N+](=O)[O-])Br.[Na+]>>CC[O:10][cH:20]=c(c(=cc=[c-:21]C[C@@H](C)Br)[N+](=O)[O-])F.[Na+] 10=20;20,21=21
3987

---

[H:22][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:3]([H:2])([H:21])[C@@:4]([H:16])([C:17]([H:25])([H:26])[H:27])[Br:5])[H:24])[F:12])[N+:13](=[O:14])[O-:15])[H:23].[H:28][C:18]([H:29])([H:30])[C:19]([H:31])([H:32])[O-:1].[Na+:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '12\tsigma\t10\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[C@@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@H:22]=[CH:21]c1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_F-C CC[O-:10].C[C@H](Cc1ccc([c:21](c1)[F:20])[N+](=O)[O-])Br.[Na+]>>CC[O:10][F:20].C[C@H](Cc1ccc([c-:21]c1)[N+](=O)[O-])Br.[Na+] 10=20;20,21=21
3987

---

[H:22][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:3]([H:2])([H:21])[C@@:4]([H:16])([C:17]([H:25])([H:26])[H:27])[Br:5])[H:24])[F:12])[N+:13](=[O:14])[O-:15])[H:23].[H:28][C:18]([H:29])([H:30])[C:19]([H:31])([H:32])[O-:1].[Na+:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '15\tsigma\t13\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[C@@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@H:22]=[CH:21]c1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-N CC[O-:10].C[C@H](Cc1ccc(c(c1)F)[N+:21](=O)[O-:20])Br.[Na+]>>CC[O:10][O-:20].C[C@H](Cc1ccc(c(c1)F)[N:21]=O)Br.[Na+] 10=20;20,21=21
3987

---

[H:22][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:3]([H:2])([H:21])[C@@:4]([H:16])([C:17]([H:25])([H:26])[H:27])[Br:5])[H:24])[F:12])[N+:13](=[O:14])[O-:15])[H:23].[H:28][C:18]([H:29])([H:30])[C:19]([H:31])([H:32])[O-:1].[Na+:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '18\tsigma\t19\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[C@@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@H:22]=[CH:21]c1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][CH2:21][O-:10].C[C@H](Cc1ccc(c(c1)F)[N+](=O)[O-])Br.[Na+]>>C[C@H](Cc1ccc(c(c1)F)[N+](=O)[O-])Br.[CH3:20][O:10][CH2-:21].[Na+] 10=20;20,21=21
3987

---

[H:22][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:3]([H:2])([H:21])[C@@:4]([H:16])([C:17]([H:25])([H:26])[H:27])[Br:5])[H:24])[F:12])[N+:13](=[O:14])[O-:15])[H:23].[H:28][C:18]([H:29])([H:30])[C:19]([H:31])([H:32])[O-:1].[Na+:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('11\tpi\t6\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[C@@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@H:22]=[CH:21]c1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21]([c:11]1ccc(c([cH:10]1)F)[N+](=O)[O-])[C@@H:22](C)[Br:23].CC[O-].[Na+]>>[H:20][cH:10]=c(c(=cc=[c+:11][CH:21]=[C@H:22]C)[N+](=O)[O-])F.CC[O-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3987

---

[H:22][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:3]([H:2])([H:21])[C@@:4]([H:16])([C:17]([H:25])([H:26])[H:27])[Br:5])[H:24])[F:12])[N+:13](=[O:14])[O-:15])[H:23].[H:28][C:18]([H:29])([H:30])[C:19]([H:31])([H:32])[O-:1].[Na+:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10\tpi\t9\t2; 13\tpi\t14\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[C@@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@H:22]=[CH:21]c1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
π_N=O > π_C-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1cc[c:11]([c:10](c1)F)[N+:12](=[O:13])[O-])[C@@H:22](C)[Br:23].CC[O-].[Na+]>>[H:20][c:10](=cc(=cc=[c:11]=[N+:12]([O-])[O+:13])[CH:21]=[C@H:22]C)F.CC[O-].[Na+].[Br-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
3987

---

[H:22][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:3]([H:2])([H:21])[C@@:4]([H:16])([C:17]([H:25])([H:26])[H:27])[Br:5])[H:24])[F:12])[N+:13](=[O:14])[O-:15])[H:23].[H:28][C:18]([H:29])([H:30])[C:19]([H:31])([H:32])[O-:1].[Na+:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('14\tpi\t13\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[C@@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@H:22]=[CH:21]c1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
π_O=N > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccc(c(c1)F)[N+:11](=[O:10])[O-])[C@@H:22](C)[Br:23].CC[O-].[Na+]>>[H:20][O:10][N+2:11](c1ccc(cc1F)[CH:21]=[C@H:22]C)[O-].CC[O-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3987

---

[H:22][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:3]([H:2])([H:21])[C@@:4]([H:16])([C:17]([H:25])([H:26])[H:27])[Br:5])[H:24])[F:12])[N+:13](=[O:14])[O-:15])[H:23].[H:28][C:18]([H:29])([H:30])[C:19]([H:31])([H:32])[O-:1].[Na+:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsigma\t19\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[C@@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@H:22]=[CH:21]c1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[C@@H:22](C)[Br:23].C[CH2:11][O-:10].[Na+]>>[H:20][O-:10].C[CH2+:11].C[C@@H:22]=[CH:21]c1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3987

---

[H:22][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:3]([H:2])([H:21])[C@@:4]([H:16])([C:17]([H:25])([H:26])[H:27])[Br:5])[H:24])[F:12])[N+:13](=[O:14])[O-:15])[H:23].[H:28][C:18]([H:29])([H:30])[C:19]([H:31])([H:32])[O-:1].[Na+:20]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('22\tsigma\t7\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[C@@H:22](C)[Br:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@H:22]=[CH:21]c1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Br [H:10][c:11]1cc(c(cc1[CH:21]([H:20])[C@@H:22](C)[Br:23])F)[N+](=O)[O-].CC[O-].[Na+]>>[H:10][H:20].CC[O-].C[C@@H:22]=[CH:21]c1cc(c(c[c+:11]1)[N+](=O)[O-])F.[Na+].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
3987

---

[H:16][C:2]([H:17])([H:18])[C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O:5][S:6](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12].[H:23][C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[O-:1].[Na+:15]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t16\t2')
n_O > σ^*_C-O CC[CH2:20][O:21]S(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>CC[CH2:20][O:10]CC.C(F)(F)(F)S(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CCOS(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>[H-:21].CC[O:10][CH2:20]CCOS(=O)(=O)C(F)(F)F.[Na+] 10=20;20,21=21
3990

---

[H:16][C:2]([H:17])([H:18])[C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O:5][S:6](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12].[H:23][C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[O-:1].[Na+:15]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '7\tpi\t6\t2')
n_O > σ^*_C-O CC[CH2:20][O:21]S(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>CC[CH2:20][O:10]CC.C(F)(F)(F)S(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
n_O > π^*_O=S CCCO[S:21](=[O:20])(=O)C(F)(F)F.CC[O-:10].[Na+]>>CCCO[S-:21](=O)(C(F)(F)F)[O:20][O:10]CC.[Na+] 10=20;20,21=21
3990

---

[H:16][C:2]([H:17])([H:18])[C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O:5][S:6](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12].[H:23][C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[O-:1].[Na+:15]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '14\tsigma\t26\t2')
n_O > σ^*_C-O CC[CH2:20][O:21]S(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>CC[CH2:20][O:10]CC.C(F)(F)(F)S(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)[O-:10].CCCOS(=O)(=O)C(F)(F)F.[Na+]>>[H-:21].CCCOS(=O)(=O)C(F)(F)F.C[CH:20]=[O:10].[Na+] 10=20;20,21=21
3990

---

[H:10016][C:10002]([H:10017])([H:10018])[C:10003]([H:10019])([H:10020])[C:10004]([H:10021])([H:10022])[O:10005][S:10006](=[O:10007])(=[O:10008])[C:10009]([F:10010])([F:10011])[F:10012].[H:16][C:2]([H:17])([H:18])[C:3]([H:19])([H:20])[C:4]([H:21])([H:22])[O:5][S:6](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12].[H:23][C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[O-:1].[Na+:15]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10005\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CCCOS(=O)(=O)C(F)(F)F.CC[CH2:20][O:21]S(=O)(=O)C(F)(F)F.CC[O-:10].[Na+]>>CC[CH2:20][O:10]CC.CCCOS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
σ_C-O > σ^*_C-O CC[CH2:10][O:11]S(=O)(=O)C(F)(F)F.CC[CH2:20][O:21]S(=O)(=O)C(F)(F)F.CC[O-].[Na+]>>CC[CH2:10][CH2:20]CC.CC[O-].C(F)(F)(F)S(=O)(=O)[O-:21].C(F)(F)(F)S(=O)(=O)[O+:11].[Na+] 10,11=10,20;20,21=21
3992

---

[H:18][C:9]([H:19])([H:20])[C:8]([H:17])([C:1](=[O:2])[C:3]([H:4])([C:6]([H:11])([H:12])[H:13])[C:7]([H:14])([H:15])[H:16])[C:10]([H:21])([H:22])[H:23].[H:24][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t6\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](C)(C)[C:22](=[O:23])C(C)C.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C:21](C)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C:22]([H:23])(C)C(=O)C(C)C.[OH-:10]>>[H-:23].[H:20][OH:10].CC(C)C(=O)[C:22](=[CH2:21])C 10=20;20,21=21,22;22,23=23
3993

---

[H:18][C:9]([H:19])([H:20])[C:3](=[C:1]([C:7]([H:14])([C:6]([H:11])([H:12])[H:13])[C:8]([H:15])([H:16])[H:17])[O-:2])[C:10]([H:21])([H:22])[H:23].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '14\tsigma\t7\t2')
n_O > π_C=C > σ^*_Br-Br CC(C)[C:11](=[C:10](C)C)[O-:12].[Br:20][Br:21]>>CC(C)[C:11](=[O:12])[C:10](C)(C)[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][C:21](C)(C)[C:11](=[C:10](C)C)[O-:12].BrBr>>[H:20][C:10](C)(C)[C:11](=[O:12])[C-:21](C)C.BrBr 10,11=10,20;12=11;20,21=21
3996

---

[H:18][C:9]([H:19])([H:20])[C:3](=[C:1]([C:7]([H:14])([C:6]([H:11])([H:12])[H:13])[C:8]([H:15])([H:16])[H:17])[O-:2])[C:10]([H:21])([H:22])[H:23].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t3\t2; 9\tsigma\t18\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_Br-Br CC(C)[C:11](=[C:10](C)C)[O-:12].[Br:20][Br:21]>>CC(C)[C:11](=[O:12])[C:10](C)(C)[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_C=C > σ^*_Br-Br [H:13][CH2:12][C:11](=[C:10](C(C)C)[O-])C.[Br:20][Br:21]>>[H+:13].CC(C)[C:10]([C:11](=[CH2:12])C)([O-])[Br:20].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
3996

---

[H:10018][C:10009]([H:10019])([H:10020])[C:10003](=[C:10001]([C:10007]([H:10014])([C:10006]([H:10011])([H:10012])[H:10013])[C:10008]([H:10015])([H:10016])[H:10017])[O-:10002])[C:10010]([H:10021])([H:10022])[H:10023].[H:18][C:9]([H:19])([H:20])[C:3](=[C:1]([C:7]([H:14])([C:6]([H:11])([H:12])[H:13])[C:8]([H:15])([H:16])[H:17])[O-:2])[C:10]([H:21])([H:22])[H:23].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '10003\tsigma\t10009\t2')
n_O > π_C=C > σ^*_Br-Br CC(C)C(=C(C)C)[O-].CC(C)[C:11](=[C:10](C)C)[O-:12].[Br:20][Br:21]>>CC(C)C(=C(C)C)[O-].CC(C)[C:11](=[O:12])[C:10](C)(C)[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CC(C)C(=[C:20]([CH3:21])C)[O-].CC(C)[C:11](=[C:10](C)C)[O-:12].BrBr>>[CH3-:21].CC(C)C(=[C:20](C)[C:10](C)(C)[C:11](=[O:12])C(C)C)[O-].BrBr 10,11=10,20;12=11;20,21=21
3997

---

[H:12][C:6]([H:13])([H:14])[C:3]([H:4])([C:1](=[O:2])[C:8]([C:9]([H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[Br:11])[C:7]([H:15])([H:16])[H:17].[H:24][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](C)(C)[C:22](=[O:23])C(C)(C)Br.[OH-:10]>>[H:20][OH:10].C[C:21](=[C:22](C(C)(C)Br)[O-:23])C 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC(C)[C:20](=O)[C:21](C)(C)Br.[OH-:10]>>CC(C)[C:20](=O)[OH:10].C[C-:21](C)Br 10=20;20,21=21
3999

---

[H:12][C:6]([H:13])([H:14])[C:3]([H:4])([C:1](=[O:2])[C:8]([C:9]([H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[Br:11])[C:7]([H:15])([H:16])[H:17].[H:24][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 8\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](C)(C)[C:22](=[O:23])C(C)(C)Br.[OH-:10]>>[H:20][OH:10].C[C:21](=[C:22](C(C)(C)Br)[O-:23])C 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-Br CC(C)[C:21](=[O:20])[C:22](C)(C)[Br:23].[OH-:10]>>CC(C)[C:21](=[C:22](C)C)[O:20][OH:10].[Br-:23] 10=20;20,21=21,22;22,23=23
3999

---

[H:12][C:6]([H:13])([H:14])[C:3](=[C:1]([C:7]([C:8]([H:15])([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[Br:10])[O-:2])[C:11]([H:21])([H:22])[H:23].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '15\tsigma\t8\t2; 7\tsigma\t10\t2')
n_O > π_C=C > σ^*_Br-Br C[C:10](=[C:11](C(C)(C)Br)[O-:12])C.[Br:20][Br:21]>>CC(C)([C:11](=[O:12])[C:10](C)(C)[Br:20])Br.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-Br [H:20][CH2:21][C:22](C)([C:11](=[C:10](C)C)[O-:12])[Br:23].BrBr>>[H:20][C:10](C)(C)[C:11](=[O:12])[C:22](=[CH2:21])C.[Br-:23].BrBr 10,11=10,20;12=11;20,21=21,22;22,23=23
4002

---

[H:12][C:6]([H:13])([H:14])[C:3](=[C:1]([C:7]([C:8]([H:15])([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[Br:10])[O-:2])[C:11]([H:21])([H:22])[H:23].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '12\tsigma\t6\t2')
n_O > π_C=C > σ^*_Br-Br C[C:10](=[C:11](C(C)(C)Br)[O-:12])C.[Br:20][Br:21]>>CC(C)([C:11](=[O:12])[C:10](C)(C)[Br:20])Br.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH2:21][C:10](=[C:11](C(C)(C)Br)[O-:12])C.BrBr>>[H:20][C:10](C)([CH2-:21])[C:11](=[O:12])C(C)(C)Br.BrBr 10,11=10,20;12=11;20,21=21
4002

---

[H:10][C:6]([H:11])([H:12])[C:3]([H:4])([H:9])[C:1](=[O:2])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC.[OH-:10]>>[H:20][OH:10].CC[C:22](=[CH:21]C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])[CH2:11][CH3:10].[OH-]>>[H:20][CH3:10].C[CH:21]=[C:22]([CH2+:11])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
4005

---

[H:14]/[C:3](=[C:1](\[C:7]([H:12])([H:13])[C:6]([H:9])([H:10])[H:11])/[O-:2])/[C:8]([H:15])([H:16])[H:17].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('14\tsigma\t3\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_Br-Br CC/[C:11](=[CH:10]/C)/[O-:12].[Br:20][Br:21]>>CC[C:11](=[O:12])[CH:10](C)[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_Br-Br [H:10]/[C:11](=C(\CC)/[O-])/C.[Br:20][Br:21]>>[H:10][Br:20].CC/C(=[C+:11]/C)/[O-].[Br-:21] 10,11=10,20;20,21=21
4008

---

[H:10014]/[C:10003](=[C:10001](\[C:10007]([H:10012])([H:10013])[C:10006]([H:10009])([H:10010])[H:10011])/[O-:10002])/[C:10008]([H:10015])([H:10016])[H:10017].[H:14]/[C:3](=[C:1](\[C:7]([H:12])([H:13])[C:6]([H:9])([H:10])[H:11])/[O-:2])/[C:8]([H:15])([H:16])[H:17].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '10001\tsigma\t10002\t2')
n_O > π_C=C > σ^*_Br-Br CC/C(=C/C)/[O-].CC/[C:11](=[CH:10]/C)/[O-:12].[Br:20][Br:21]>>CC/C(=C/C)/[O-].CC[C:11](=[O:12])[CH:10](C)[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O CC/[C:20](=C/C)/[O-:21].CC/[C:11](=[CH:10]/C)/[O-:12].BrBr>>CC/[C:20](=C/C)/[CH:10](C)[C:11](=[O:12])CC.[O-2:21].BrBr 10,11=10,20;12=11;20,21=21
4009

---

[H:12][C:6]([H:13])([H:14])[C:3]([H:4])([H:11])[C:1](=[O:2])[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[Br:10].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])[C@H](C)Br.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22]([C@H](C)Br)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C)C(=O)[C@H](C)Br.[OH-:10]>>[H-:21].C[CH:20](C(=O)[C@H](C)Br)[OH:10] 10=20;20,21=21
4011

---

[H:12][C:6]([H:13])([H:14])[C:3]([H:4])([H:11])[C:1](=[O:2])[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[Br:10].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t6\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])[C@H](C)Br.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22]([C@H](C)Br)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])C(=O)[C@H](C)Br.[OH-:10]>>[H-:23].[H:20][OH:10].C[C@@H](C(=O)[CH:22]=[CH2:21])Br 10=20;20,21=21,22;22,23=23
4011

---

[H:12][C:6]([H:13])([H:14])[C:3]([H:4])([H:11])[C:1](=[O:2])[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[Br:10].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])[C@H](C)Br.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22]([C@H](C)Br)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](C)([C:22](=O)[CH2:23]C)Br.[OH-:10]>>[H:20][OH:10].C[CH2-:23].C[C@@:21](=[C:22]=O)Br 10=20;20,21=21,22;22,23=23
4011

---

[H:12][C:6]([H:13])([H:14])[C:3]([H:4])([H:11])[C:1](=[O:2])[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[Br:10].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])[C@H](C)Br.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22]([C@H](C)Br)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-Br CCC(=O)[C@H:20](C)[Br:21].[OH-:10]>>CCC(=O)[C@@H:20](C)[OH:10].[Br-:21] 10=20;20,21=21
4011

---

[H:12][C:6]([H:13])([H:14])[C:3]([H:4])([H:11])[C:1](=[O:2])[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[Br:10].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])[C@H](C)Br.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22]([C@H](C)Br)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C@:21](C)(C(=O)CC)Br.[OH-:10]>>[H:20][OH:10].CCC(=O)[C@-:21](C)Br 10=20;20,21=21
4011

---

[H:12][C:6]([H:13])([H:14])[C:3]([H:4])([H:11])[C:1](=[O:2])[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[Br:10].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])[C@H](C)Br.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22]([C@H](C)Br)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20][C@@H](C(=O)CC)Br.[OH-:10]>>[H-:21].CCC(=O)[C@H]([CH2:20][OH:10])Br 10=20;20,21=21
4011

---

[H:12][C:6]([H:13])([H:14])[C:3]([H:4])([H:11])[C:1](=[O:2])[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[Br:10].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])[C@H](C)Br.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22]([C@H](C)Br)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])[C@H](C)Br.[H:10][O-:11]>>[H:20][H:10].C[CH:21]=[C:22]([C@H](C)Br)[O-:23].[O:11] 10,11=10,20;20,21=21,22;22,23=23
4011

---

[H:14]/[C:3](=[C:1](\[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[Br:10])/[O-:2])/[C:6]([H:11])([H:12])[H:13].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t9\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_Br-Br C/[CH:10]=[C:11](/[C@H](C)Br)\[O-:12].[Br:20][Br:21]>>C[C@@H]([C:11](=[O:12])[CH:10](C)[Br:20])Br.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_Br-Br C/C=C(/[C@H:10]([CH3:11])Br)\[O-].[Br:20][Br:21]>>[CH3+:11].C/C=C(/[C@H:10](Br)[Br:20])\[O-].[Br-:21] 10,11=10,20;20,21=21
4014

---

[H:10014]/[C:10003](=[C:10001](\[C@:10007]([H:10008])([C:10009]([H:10015])([H:10016])[H:10017])[Br:10010])/[O-:10002])/[C:10006]([H:10011])([H:10012])[H:10013].[H:14]/[C:3](=[C:1](\[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[Br:10])/[O-:2])/[C:6]([H:11])([H:12])[H:13].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '10008\tsigma\t10007\t2; 10001\tsigma\t10002\t2')
n_O > π_C=C > σ^*_Br-Br C/C=C(/[C@H](C)Br)\[O-].C/[CH:10]=[C:11](/[C@H](C)Br)\[O-:12].[Br:20][Br:21]>>C/C=C(/[C@H](C)Br)\[O-].C[C@@H]([C:11](=[O:12])[CH:10](C)[Br:20])Br.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][C@:21](C)(/[C:22](=C/C)/[O-:23])Br.C/[CH:10]=[C:11](/[C@H](C)Br)\[O-:12].BrBr>>[H:20][CH:10](C)[C:11](=[O:12])[C@H](C)Br.CC=[C:22]=[C@:21](C)Br.[O-2:23].BrBr 10,11=10,20;12=11;20,21=21,22;22,23=23
4015

---

[H:12][C:6]([H:13])([H:14])[C@@:3]([H:4])([C:1](=[O:2])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[Br:10])[Br:11].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])[C@@H](C)Br)Br.[OH-:10]>>[H:20][OH:10].C[C@H]([C:22](=[C@:21](C)Br)[O-:23])Br 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])[C@@H:11]([CH3:10])Br)Br.[OH-]>>[H:20][CH3:10].C[C@@:21](=[C:22]([C@H+:11]Br)[O-:23])Br.[OH-] 10,11=10,20;20,21=21,22;22,23=23
4021

---

[H:15][C:9]([H:16])([H:17])/[C:3](=[C:1](\[C@@:7]([H:8])([C:6]([H:12])([H:13])[H:14])[Br:11])/[O-:2])/[Br:10].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > π_C=C > σ^*_Br-Br C[C@H](/[C:11](=[C:10](\C)/Br)/[O-:12])Br.[Br:20][Br:21]>>C[C@H]([C:11](=[O:12])[C:10](C)(Br)[Br:20])Br.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH3:20][C@H:21](/[C:11](=[C:10](\C)/Br)/[O-:12])Br.BrBr>>C[C:10]([CH3:20])([C:11](=[O:12])[C@H-:21]Br)Br.BrBr 10,11=10,20;12=11;20,21=21
4025

---

[H:15][C:9]([H:16])([H:17])/[C:3](=[C:1](\[C@@:7]([H:8])([C:6]([H:12])([H:13])[H:14])[Br:11])/[O-:2])/[Br:10].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > π_C=C > σ^*_Br-Br C[C@H](/[C:11](=[C:10](\C)/Br)/[O-:12])Br.[Br:20][Br:21]>>C[C@H]([C:11](=[O:12])[C:10](C)(Br)[Br:20])Br.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH3:21][C@H:20](/[C:11](=[C:10](\C)/Br)/[O-:12])Br.BrBr>>[CH3-:21].C[C:10]1([C@@H:20]([C:11]1=[O:12])Br)Br.BrBr 10,11=10,20;12=11;20,21=21
4025

---

[H:10015][C:10009]([H:10016])([H:10017])/[C:10003](=[C:10001](\[C@@:10007]([H:10008])([C:10006]([H:10012])([H:10013])[H:10014])[Br:10011])/[O-:10002])/[Br:10010].[H:15][C:9]([H:16])([H:17])/[C:3](=[C:1](\[C@@:7]([H:8])([C:6]([H:12])([H:13])[H:14])[Br:11])/[O-:2])/[Br:10].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '10003\tpi\t10001\t2')
n_O > π_C=C > σ^*_Br-Br C[C@H](/C(=C(\C)/Br)/[O-])Br.C[C@H](/[C:11](=[C:10](\C)/Br)/[O-:12])Br.[Br:20][Br:21]>>C[C@H](/C(=C(\C)/Br)/[O-])Br.C[C@H]([C:11](=[O:12])[C:10](C)(Br)[Br:20])Br.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C C[C@H](/[C:21](=[C:20](\C)/Br)/[O-])Br.C[C@H](/[C:11](=[C:10](\C)/Br)/[O-:12])Br.BrBr>>C[C@H]([C-:21]([C:20](C)([C:10](C)([C:11](=[O:12])[C@@H](C)Br)Br)Br)[O-])Br.BrBr 10,11=10,20;12=11;20,21=21
4026

---

[H:12][C:6]([H:13])([H:14])[C@:3]([H:4])([C:1](=[O:2])[C:7]([C:8]([H:15])([H:16])[H:17])([Br:9])[Br:10])[Br:11].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C(C)(Br)Br)Br.[OH-:10]>>[H:20][OH:10].C[C@:21](=[C:22](C(C)(Br)Br)[O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@H]([C:21](=O)[C:20](C)(Br)Br)Br.[OH-:10]>>C[C@H]([C-:21]=O)Br.C[C:20]([OH:10])(Br)Br 10=20;20,21=21
4028

---

[H:12][C:6]([H:13])([H:14])[C@:3]([H:4])([C:1](=[O:2])[C:7]([C:8]([H:15])([H:16])[H:17])([Br:9])[Br:10])[Br:11].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C(C)(Br)Br)Br.[OH-:10]>>[H:20][OH:10].C[C@:21](=[C:22](C(C)(Br)Br)[O-:23])Br 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])[C:10]([CH3:11])(Br)Br)Br.[OH-]>>[H:20][C:10]([C:22](=[C@@:21](C)Br)[O-:23])(Br)Br.[CH3+:11].[OH-] 10,11=10,20;20,21=21,22;22,23=23
4028

---

[H:12][C:6]([H:13])([H:14])/[C:3](=[C:1](\[C:7]([C:8]([H:15])([H:16])[H:17])([Br:9])[Br:10])/[O-:2])/[Br:11].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('11\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_Br-Br C/[C:10](=[C:11](\C(C)(Br)Br)/[O-:12])/Br.[Br:20][Br:21]>>C[C:10]([C:11](=[O:12])C(C)(Br)Br)(Br)[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
n_Br > σ^*_Br-Br C/C(=C(\C(C)(Br)Br)/[O-])/[Br:10].[Br:20][Br:21]>>C/C(=C(\C(C)(Br)Br)/[O-])/[Br+:10][Br:20].[Br-:21] 10=20;20,21=21
4031

---

[H:12][C:6]([H:13])([H:14])/[C:3](=[C:1](\[C:7]([C:8]([H:15])([H:16])[H:17])([Br:9])[Br:10])/[O-:2])/[Br:11].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('15\tsigma\t8\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_Br-Br C/[C:10](=[C:11](\C(C)(Br)Br)/[O-:12])/Br.[Br:20][Br:21]>>C[C:10]([C:11](=[O:12])C(C)(Br)Br)(Br)[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_Br-Br [H:10][CH2:11]C(/C(=C(\C)/Br)/[O-])(Br)Br.[Br:20][Br:21]>>[H:10][Br:20].C/C(=C(\C([CH2+:11])(Br)Br)/[O-])/Br.[Br-:21] 10,11=10,20;20,21=21
4031

---

[H:15][C:9]([H:16])([H:17])/[C:3](=[C:1](\[C@:7]([H:8])([C:6]([H:12])([H:13])[H:14])[Br:11])/[O-:2])/[Br:10].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '11\tsigma\t7\t2')
n_O > π_C=C > σ^*_Br-Br C[C@@H](/[C:11](=[C:10](\C)/Br)/[O-:12])Br.[Br:20][Br:21]>>C[C@@H]([C:11](=[O:12])[C:10](C)(Br)[Br:20])Br.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_Br-C C[C@@H:21](/[C:11](=[C:10](\C)/Br)/[O-:12])[Br:20].BrBr>>C[C@H-:21][C:11](=[O:12])[C:10](C)([Br:20])Br.BrBr 10,11=10,20;12=11;20,21=21
4034

---

[H:12][C:6]([H:13])([H:14])[C@@:3]([H:4])([C:1](=[O:2])[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[Br:10])[Br:11].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])[C@H](C)Br)Br.[OH-:10]>>[H:20][OH:10].C[C@@H]([C:22](=[C@:21](C)Br)[O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][C@:20](C)(C(=O)[C@H](C)Br)Br.[OH-:10]>>[H-:21].C[C@@H](C(=O)[C@:20](C)([OH:10])Br)Br 10=20;20,21=21
4040

---

[H:12][C:6]([H:13])([H:14])[C:3]([H:4])([H:11])[C:1](=[O:2])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[Br:10].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])[C@@H](C)Br.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22]([C@@H](C)Br)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[C:20](=O)[C@@H:21](C)Br.[OH-:10]>>CC[C:20](=O)[OH:10].C[C@H-:21]Br 10=20;20,21=21
4043

---

[H:12][C:6]([H:13])([H:14])[C:3]([H:4])([H:11])[C:1](=[O:2])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[Br:10].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t9\t2; 7\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])[C@@H](C)Br.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22]([C@@H](C)Br)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH2:21][C@H:22](C(=O)CC)[Br:23].[OH-:10]>>[H:20][OH:10].CCC(=O)[C@H:22]=[CH2:21].[Br-:23] 10=20;20,21=21,22;22,23=23
4043

---

[H:12][C:6]([H:13])([H:14])[C:3]([H:4])([H:11])[C:1](=[O:2])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[Br:10].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])[C@@H](C)Br.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22]([C@@H](C)Br)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21][C@H](C(=O)CC)Br.[OH-:10]>>[H:20][OH:10].CCC(=O)[C@@H]([CH2-:21])Br 10=20;20,21=21
4043

---

[H:10012][C:10006]([H:10013])([H:10014])[C@:10003]([H:10004])([C:10001](=[O:10002])[C@@:10007]([H:10008])([C:10009]([H:10015])([H:10016])[H:10017])[Br:10010])[Br:10011].[H:12][C:6]([H:13])([H:14])[C@:3]([H:4])([C:1](=[O:2])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[Br:10])[Br:11].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])[C@@H](C)Br)Br.C[C@H](C(=O)[C@@H](C)Br)Br.[OH-:10]>>[H:20][OH:10].C[C@H](C(=O)[C@@H](C)Br)Br.C[C@H]([C:22](=[C@@:21](C)Br)[O-:23])Br 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])[C@@H](C)Br)Br.[CH3:13][C@H:12]([C:11](=[O:10])[C@@H](C)Br)Br.[OH-]>>[H:20][O:10][C:11](=[C@@H:12]Br)[C@@H](C)Br.[CH3+:13].C[C@H]([C:22](=[C@@:21](C)Br)[O-:23])Br.[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4051

---

[H:10012][C:10006]([H:10013])([H:10014])[C@:10003]([H:10004])([C:10001](=[O:10002])[C@@:10007]([H:10008])([C:10009]([H:10015])([H:10016])[H:10017])[Br:10010])[Br:10011].[H:12][C:6]([H:13])([H:14])[C@:3]([H:4])([C:1](=[O:2])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[Br:10])[Br:11].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10011\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])[C@@H](C)Br)Br.C[C@H](C(=O)[C@@H](C)Br)Br.[OH-:10]>>[H:20][OH:10].C[C@H](C(=O)[C@@H](C)Br)Br.C[C@H]([C:22](=[C@@:21](C)Br)[O-:23])Br 10=20;20,21=21,22;22,23=23
σ_C-Br > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])[C@@H](C)Br)Br.C[C@H:10](C(=O)[C@@H](C)Br)[Br:11].[OH-]>>[H][C@:10]([H:20])(C)C(=O)[C@@H](C)Br.C[C@H]([C:22](=[C@@:21](C)Br)[O-:23])Br.[OH-].[Br+:11] 10,11=10,20;20,21=21,22;22,23=23
4051

---

[H:12][C:6]([H:13])([H:14])[C@:3]([H:4])([C:1](=[O:2])[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[Br:10])[Br:11].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])[C@H](C)Br)Br.[OH-:10]>>[H:20][OH:10].C[C@@H]([C:22](=[C@@:21](C)Br)[O-:23])Br 10=20;20,21=21,22;22,23=23
n_Br > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])[C@H](C)[Br:10])Br.[OH-]>>[H:20][Br+:10][C@@H](C)[C:22](=[C@@:21](C)Br)[O-:23].[OH-] 10=20;20,21=21,22;22,23=23
4052

---

[H:12][C:6]([H:13])([H:14])[C@:3]([H:4])([C:1](=[O:2])[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[Br:10])[Br:11].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t6\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])[C@H](C)Br)Br.[OH-:10]>>[H:20][OH:10].C[C@@H]([C:22](=[C@@:21](C)Br)[O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@:22]([H:23])(C(=O)[C@H](C)Br)Br.[OH-:10]>>[H-:23].[H:20][OH:10].C[C@@H](C(=O)[C@@:22](=[CH2:21])Br)Br 10=20;20,21=21,22;22,23=23
4056

---

[H:10][C:6]([H:11])([H:12])[C:3]([H:4])([H:9])[C:1](=[O:2])[N:7]([H:13])[C:8]([H:14])([H:15])[H:16].[H:10017][O-:10005].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10017\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])NC.[OH-].[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22](NC)[O-:23].[OH-] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O-:20].CCC(=O)NC.[OH-:10]>>[H-:21].CCC(=O)NC.[OH:10][O-:20] 10=20;20,21=21
4061

---

[H:10010][C:10006]([H:10011])([H:10012])[C:10003]([H:10004])([H:10009])[C:10001](=[O:10002])[N:10007]([H:10013])[C:10008]([H:10014])([H:10015])[H:10016].[H:10][C:6]([H:11])([H:12])[C:3]([H:4])([H:9])[C:1](=[O:2])[N:7]([H:13])[C:8]([H:14])([H:15])[H:16].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])NC.CCC(=O)NC.[OH-:10]>>[H:20][OH:10].CCC(=O)NC.C[CH:21]=[C:22](NC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10](C)C(=O)NC.[H:20][CH:21](C)[C:22](=[O:23])NC.[OH-]>>[H+:11].[H:20][CH:10](C)C(=O)NC.C[CH:21]=[C:22](NC)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
4062

---

[H:12]/[C:3](=[C:1](\[N:7]([H:13])[C:8]([H:14])([H:15])[H:16])/[O-:2])/[C:6]([H:9])([H:10])[H:11].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t9\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_Br-Br C/[CH:10]=[C:11](/NC)\[O-:12].[Br:20][Br:21]>>C[CH:10]([C:11](=[O:12])NC)[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_Br-Br [H:11][CH2:10]/C=C(/NC)\[O-].[Br:20][Br:21]>>[H+:11].CN/C(=C/[CH2:10][Br:20])/[O-].[Br-:21] 10,11=10,20;20,21=21
4063

---

[H:10][C:6]([H:11])([H:12])[C@:3]([H:4])([C:1](=[O:2])[N:7]([H:13])[C:8]([H:14])([H:15])[H:16])[Br:9].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])NC)Br.[OH-:10]>>[H:20][OH:10].C[C@:21](=[C:22](NC)[O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C [CH3:23][C@H:22]([C:21](=[O:20])NC)Br.[OH-:10]>>[CH3-:23].CN[C:21](=[C@@H:22]Br)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
4066

---

[H:10][C:6]([H:11])([H:12])[C@:3]([H:4])([C:1](=[O:2])[N:7]([H:13])[C:8]([H:14])([H:15])[H:16])[Br:9].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t7\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])NC)Br.[OH-:10]>>[H:20][OH:10].C[C@:21](=[C:22](NC)[O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-N > σ^*_C-C [H:20][N:21](C)[C:22](=O)[C@@H:23](C)Br.[OH-:10]>>[H:20][OH:10].C[C@@H-:23]Br.C[N:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
4066

---

[H:10][C:6]([H:11])([H:12])[C@:3]([H:4])([C:1](=[O:2])[N:7]([H:13])[C:8]([H:14])([H:15])[H:16])[Br:9].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])NC)Br.[OH-:10]>>[H:20][OH:10].C[C@:21](=[C:22](NC)[O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > σ^*_N-C C[C@H]([C:21](=O)[NH:20]C)Br.[OH-:10]>>C[C@H]([C-:21]=O)Br.C[NH:20][OH:10] 10=20;20,21=21
4066

---

[H:10][C:6]([H:11])([H:12])[C@:3]([H:4])([C:1](=[O:2])[N:7]([H:13])[C:8]([H:14])([H:15])[H:16])[Br:9].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])NC)Br.[OH-:10]>>[H:20][OH:10].C[C@:21](=[C:22](NC)[O-:23])Br 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH2:10][C@:21]([H:20])([C:22](=[O:23])NC)Br.[OH-]>>[H+:11].[H:20][CH2:10][C@:21](=[C:22](NC)[O-:23])Br.[OH-] 10,11=10,20;20,21=21,22;22,23=23
4066

---

[H:10][C:6]([H:11])([H:12])[C@:3]([H:4])([C:1](=[O:2])[N:7]([H:13])[C:8]([H:14])([H:15])[H:16])[Br:9].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])NC)Br.[OH-:10]>>[H:20][OH:10].C[C@:21](=[C:22](NC)[O-:23])Br 10=20;20,21=21,22;22,23=23
σ_N-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])[NH:10][CH3:11])Br.[OH-]>>[H:20][NH:10][C:22](=[C@@:21](C)Br)[O-:23].[CH3+:11].[OH-] 10,11=10,20;20,21=21,22;22,23=23
4066

---

[H:10][C:6]([H:11])([H:12])/[C:3](=[C:1](\[N:7]([H:13])[C:8]([H:14])([H:15])[H:16])/[O-:2])/[Br:9].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('9\tsigma\t3\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_Br-Br C/[C:10](=[C:11](\NC)/[O-:12])/Br.[Br:20][Br:21]>>C[C:10]([C:11](=[O:12])NC)(Br)[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_Br-C > σ^*_Br-Br C/[C:11](=C(\NC)/[O-])/[Br:10].[Br:20][Br:21]>>C/[C+:11]=C(\NC)/[O-].[Br-:21].[Br:10][Br:20] 10,11=10,20;20,21=21
4069

---

[H:11][C:6]([H:12])([H:13])[C:3]([H:4])([H:10])[C:1](=[O:2])[N:7]([C:8]([H:14])([H:15])[H:16])[C:9]([H:17])([H:18])[H:19].[H:20][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22](N(C)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-N [H:20][CH:21](C)[C:22](=O)[N:23](C)C.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22]=O.C[N-:23]C 10=20;20,21=21,22;22,23=23
4075

---

[H:11][C:6]([H:12])([H:13])[C:3]([H:4])([H:10])[C:1](=[O:2])[N:7]([C:8]([H:14])([H:15])[H:16])[C:9]([H:17])([H:18])[H:19].[H:20][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22](N(C)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]N(C)C(=O)CC.[OH-:10]>>[H-:21].CCC(=O)N(C)[CH2:20][OH:10] 10=20;20,21=21
4075

---

[H:11][C:6]([H:12])([H:13])[C:3]([H:4])([H:10])[C:1](=[O:2])[N:7]([C:8]([H:14])([H:15])[H:16])[C:9]([H:17])([H:18])[H:19].[H:20][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22](N(C)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11][CH:21]([H:20])[C:22](=[O:23])N(C)C.[OH-]>>[H:10][H:20].CN(C)[C:22](=[CH:21][CH2+:11])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
4075

---

[H:11][C:6]([H:12])([H:13])[C@:3]([H:4])([C:1](=[O:2])[N:7]([C:8]([H:14])([H:15])[H:16])[C:9]([H:17])([H:18])[H:19])[Br:10].[H:20][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])N(C)C)Br.[OH-:10]>>[H:20][OH:10].C[C@:21](=[C:22](N(C)C)[O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][C@H:21](C(=O)N(C)C)Br.[OH-:10]>>CN(C)C(=O)[C@@H-:21]Br.[CH3:20][OH:10] 10=20;20,21=21
4081

---

[H:11][C:6]([H:12])([H:13])[C@:3]([H:4])([C:1](=[O:2])[N:7]([C:8]([H:14])([H:15])[H:16])[C:9]([H:17])([H:18])[H:19])[Br:10].[H:20][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])N(C)C)Br.[OH-:10]>>[H:20][OH:10].C[C@:21](=[C:22](N(C)C)[O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-N C[C@H]([C:20](=O)[N:21](C)C)Br.[OH-:10]>>C[C@H]([C:20](=O)[OH:10])Br.C[N-:21]C 10=20;20,21=21
4081

---

[H:11][C:6]([H:12])([H:13])[C@:3]([H:4])([C:1](=[O:2])[N:7]([C:8]([H:14])([H:15])[H:16])[C:9]([H:17])([H:18])[H:19])[Br:10].[H:20][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])N(C)C)Br.[OH-:10]>>[H:20][OH:10].C[C@:21](=[C:22](N(C)C)[O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]N(C)C(=O)[C@@H](C)Br.[OH-:10]>>[H-:21].C[C@H](C(=O)N(C)[CH2:20][OH:10])Br 10=20;20,21=21
4081

---

[H:11][C:6]([H:12])([H:13])[C@:3]([H:4])([C:1](=[O:2])[N:7]([C:8]([H:14])([H:15])[H:16])[C:9]([H:17])([H:18])[H:19])[Br:10].[H:20][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])N(C)C)Br.[OH-:10]>>[H:20][OH:10].C[C@:21](=[C:22](N(C)C)[O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21][C@H](C(=O)N(C)C)Br.[OH-:10]>>[H:20][OH:10].CN(C)C(=O)[C@@H]([CH2-:21])Br 10=20;20,21=21
4081

---

[H:10011][C:10006]([H:10012])([H:10013])/[C:10003](=[C:10001](\[N:10007]([C:10008]([H:10014])([H:10015])[H:10016])[C:10009]([H:10017])([H:10018])[H:10019])/[O-:10002])/[Br:10010].[H:11][C:6]([H:12])([H:13])/[C:3](=[C:1](\[N:7]([C:8]([H:14])([H:15])[H:16])[C:9]([H:17])([H:18])[H:19])/[O-:2])/[Br:10].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '10003\tpi\t10001\t2')
n_O > π_C=C > σ^*_Br-Br C/C(=C(\N(C)C)/[O-])/Br.C/[C:10](=[C:11](\N(C)C)/[O-:12])/Br.[Br:20][Br:21]>>C/C(=C(\N(C)C)/[O-])/Br.C[C:10]([C:11](=[O:12])N(C)C)(Br)[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C C/[C:20](=[C:21](\N(C)C)/[O-])/Br.C/[C:10](=[C:11](\N(C)C)/[O-:12])/Br.BrBr>>C[C:20]([C-:21](N(C)C)[O-])([C:10](C)([C:11](=[O:12])N(C)C)Br)Br.BrBr 10,11=10,20;12=11;20,21=21
4085

---

[H:11][C:6]([H:12])([H:13])[C@@:3]([H:4])([C:1](=[O:2])[N:7]([C:8]([H:14])([H:15])[H:16])[C:9]([H:17])([H:18])[H:19])[Br:10].[H:20][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])N(C)C)Br.[OH-:10]>>[H:20][OH:10].C[C@@:21](=[C:22](N(C)C)[O-:23])Br 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]N(C)[C:22](=[O:23])[C@:21]([H:20])(C)Br.[OH-]>>[H:20][H:10].C[C@@:21](=[C:22](N(C)[CH2+:11])[O-:23])Br.[OH-] 10,11=10,20;20,21=21,22;22,23=23
4087

---

[H:8][C:1]([H:9])([H:10])[C:3]([H:4])([H:7])[C:2]#[N:6].[H:11][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C)C#N.[OH-:10]>>[H:20][OH:10].C[CH-:21]C#N 10=20;20,21=21
n_O > σ^*_C-C C[CH2:21][C:20]#N.[OH-:10]>>C[CH2-:21].[C:20](#N)[OH:10] 10=20;20,21=21
4090

---

[H:8][C:1]([H:9])([H:10])[C@:3]([H:4])([C:2]#[N:6])[Br:7].[H:11][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tsigma\t1\t2; 3\tsigma\t2\t2')
n_O > σ^*_H-C [H:20][C@@:21](C)(C#N)Br.[OH-:10]>>[H:20][OH:10].C[C@-:21](C#N)Br 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]([C:23]#N)Br.[OH-:10]>>[H:20][OH:10].[CH2:21]=[C@@H:22]Br.[C-:23]#N 10=20;20,21=21,22;22,23=23
4093

---

[H:10008][C:10001]([H:10009])([H:10010])[C@@:10003]([H:10004])([C:10002]#[N:10006])[Br:10007].[H:8][C:1]([H:9])([H:10])[C@@:3]([H:4])([C:2]#[N:6])[Br:7].[H:11][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][C@:21](C)(C#N)Br.C[C@@H](C#N)Br.[OH-:10]>>[H:20][OH:10].C[C@@H](C#N)Br.C[C@@-:21](C#N)Br 10=20;20,21=21
σ_C-H > σ^*_H-C [H:11][C@:10](C)(C#N)Br.[H:20][C@:21](C)(C#N)Br.[OH-]>>[H+:11].[H:20][C@:10](C)(C#N)Br.C[C@@-:21](C#N)Br.[OH-] 10,11=10,20;20,21=21
4098

---

[H:12][C:2]([H:13])([H:14])[C:1]([H:10])([H:11])[C:3]([H:4])([H:9])[N+:6](=[O:7])[O-:8].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C [H:20][CH:21](CC)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].CC[CH-:21][N+](=O)[O-] 10=20;20,21=21
n_O > π^*_O=N > σ^*_C-H [H:23][CH:22](CC)[N+:21](=[O:20])[O-].[OH-:10]>>[H-:23].CC[CH:22]=[N+:21]([O-])[O:20][OH:10] 10=20;20,21=21,22;22,23=23
4099

---

[H:12][C:2]([H:13])([H:14])[C:1]([H:10])([H:11])[C:3]([H:4])([H:9])[N+:6](=[O:7])[O-:8].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tsigma\t10\t2')
n_O > σ^*_H-C [H:20][CH:21](CC)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].CC[CH-:21][N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)C[N+](=O)[O-].[OH-:10]>>[H-:21].C[CH:20](C[N+](=O)[O-])[OH:10] 10=20;20,21=21
4099

---

[H:12][C:2]([H:13])([H:14])[C:1]([H:10])([H:11])[C@:3]([H:4])([N+:6](=[O:7])[O-:8])[Br:9].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '10\tsigma\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C [H:20][C@@:21](CC)([N+](=O)[O-])Br.[OH-:10]>>[H:20][OH:10].CC[C@-:21]([N+](=O)[O-])Br 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][CH:21](C)[C@H:22]([N+:23](=O)[O-])Br.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C@@H:22]Br.[N:23](=O)[O-] 10=20;20,21=21,22;22,23=23
4102

---

[H:12][C:2]([H:13])([H:14])[C:1]([H:10])([H:11])[C@:3]([H:4])([N+:6](=[O:7])[O-:8])[Br:9].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t9\t2')
n_O > σ^*_H-C [H:20][C@@:21](CC)([N+](=O)[O-])Br.[OH-:10]>>[H:20][OH:10].CC[C@-:21]([N+](=O)[O-])Br 10=20;20,21=21
n_O > π^*_O=N > σ^*_C-Br CC[C@H:22]([N+:21](=[O:20])[O-])[Br:23].[OH-:10]>>CC[C@@H:22]=[N+:21]([O-])[O:20][OH:10].[Br-:23] 10=20;20,21=21,22;22,23=23
4102

---

[H:12][C:2]([H:13])([H:14])[C:1]([H:10])([H:11])[C@:3]([H:4])([N+:6](=[O:7])[O-:8])[Br:9].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 6\tsigma\t8\t2')
n_O > σ^*_H-C [H:20][C@@:21](CC)([N+](=O)[O-])Br.[OH-:10]>>[H:20][OH:10].CC[C@-:21]([N+](=O)[O-])Br 10=20;20,21=21
n_O > σ^*_H-C > σ^*_N-O [H:20][C@@:21](CC)([N+:22](=O)[O-:23])Br.[OH-:10]>>[H:20][OH:10].CC[C@:21](=[N+:22]=O)Br.[O-2:23] 10=20;20,21=21,22;22,23=23
4102

---

[H:12][C:2]([H:13])([H:14])[C:1]([H:10])([H:11])[C@:3]([H:4])([N+:6](=[O:7])[O-:8])[Br:9].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_H-C [H:20][C@@:21](CC)([N+](=O)[O-])Br.[OH-:10]>>[H:20][OH:10].CC[C@-:21]([N+](=O)[O-])Br 10=20;20,21=21
n_O > σ^*_O-N CC[C@H]([N+:21](=O)[O-:20])Br.[OH-:10]>>CC[C@H]([N:21]=O)Br.[OH:10][O-:20] 10=20;20,21=21
4102

---

[H:12][C:2]([H:13])([H:14])[C:1]([H:10])([H:11])[C@:3]([H:4])([N+:6](=[O:7])[O-:8])[Br:9].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '9\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][C@@:21](CC)([N+](=O)[O-])Br.[OH-:10]>>[H:20][OH:10].CC[C@-:21]([N+](=O)[O-])Br 10=20;20,21=21
n_O > σ^*_Br-C CC[C@H:21]([N+](=O)[O-])[Br:20].[OH-:10]>>CC[C@@H-:21][N+](=O)[O-].[OH:10][Br:20] 10=20;20,21=21
4102

---

[H:12][C:2]([H:13])([H:14])[C:1]([H:10])([H:11])[C@:3]([H:4])([N+:6](=[O:7])[O-:8])[Br:9].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('7\tsp2\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][C@@:21](CC)([N+](=O)[O-])Br.[OH-:10]>>[H:20][OH:10].CC[C@-:21]([N+](=O)[O-])Br 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21](CC)([N+](=[O:10])[O-])Br.[OH-]>>[H:20][O+:10]=[N+]([C@@-:21](CC)Br)[O-].[OH-] 10=20;20,21=21
4102

---

[H:12][C:2]([H:13])([H:14])[C:1]([H:10])([H:11])[C@@:3]([H:4])([N+:6](=[O:7])[O-:8])[Br:9].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C [H:20][C@:21](CC)([N+](=O)[O-])Br.[OH-:10]>>[H:20][OH:10].CC[C@@-:21]([N+](=O)[O-])Br 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@:20](CC)([N+](=O)[O-])Br.[OH-:10]>>[H-:21].CC[C@@:20]([N+](=O)[O-])([OH:10])Br 10=20;20,21=21
4105

---

[H:12][C:2]([H:13])([H:14])[C:1]([H:10])([H:11])[C@@:3]([H:4])([N+:6](=[O:7])[O-:8])[Br:9].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '12\tsigma\t2\t2')
n_O > σ^*_H-C [H:20][C@:21](CC)([N+](=O)[O-])Br.[OH-:10]>>[H:20][OH:10].CC[C@@-:21]([N+](=O)[O-])Br 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[C@@H]([N+](=O)[O-])Br.[OH-:10]>>[H:20][OH:10].[CH2-:21]C[C@@H]([N+](=O)[O-])Br 10=20;20,21=21
4105

---

[H:10012][C:10002]([H:10013])([H:10014])[C:10001]([H:10010])([H:10011])[C@@:10003]([H:10004])([N+:10006](=[O:10007])[O-:10008])[Br:10009].[H:12][C:2]([H:13])([H:14])[C:1]([H:10])([H:11])[C@@:3]([H:4])([N+:6](=[O:7])[O-:8])[Br:9].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10009\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][C@:21](CC)([N+](=O)[O-])Br.CC[C@@H]([N+](=O)[O-])Br.[OH-:10]>>[H:20][OH:10].CC[C@@H]([N+](=O)[O-])Br.CC[C@@-:21]([N+](=O)[O-])Br 10=20;20,21=21
σ_C-Br > π_O=N > σ^*_H-C [H:20][C@:21](CC)([N+](=O)[O-])Br.CC[C@@H:12]([N+:11](=[O:10])[O-])[Br:13].[OH-]>>[H:20][O:10][N+:11](=[C@@H:12]CC)[O-].CC[C@@-:21]([N+](=O)[O-])Br.[OH-].[Br+:13] 10,11=10,20;12,13=11,12;20,21=21
4107

---

[H:10029][C:10001](=[O:10002])[C:10003]([H:10004])([H:10020])[C:10006]([H:10021])([H:10022])[C:10007]([H:10023])([H:10024])[C:10008]([H:10025])([H:10026])[C:10009]([H:10027])([H:10028])[O-:10010].[H:29][C:1](=[O:2])[C:3]([H:4])([H:20])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[O-:10].[H:36][C:14](=[O:15])[C:13]([H:34])([H:35])[C:12]([H:32])([H:33])[C:11]([H:30])([H:31])[C:16]([H:37])([H:38])[C:17]([H:39])([H:40])[O-:5].[Na+:18].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCCC[O-])[CH:22]=[O:23].C(CCC=O)CC[O-].C(CCC=O)CC[O-:10].[Na+].[Na+]>>[H:20][O:10]CCCCCC=O.C(CCC=O)CC[O-].C(CC[O-])C[CH:21]=[CH:22][O-:23].[Na+].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10](CCCC[O-])C=O.[H:20][CH:21](CCCC[O-])[CH:22]=[O:23].C(CCC=O)CC[O-].[Na+].[Na+]>>[H+:11].[H:20][CH:10](CCCC[O-])C=O.C(CCC=O)CC[O-].C(CC[O-])C[CH:21]=[CH:22][O-:23].[Na+].[Na+] 10,11=10,20;20,21=21,22;22,23=23
4110

---

[H:10029][C:10001](=[O:10002])[C:10003]([H:10004])([H:10020])[C:10006]([H:10021])([H:10022])[C:10007]([H:10023])([H:10024])[C:10008]([H:10025])([H:10026])[C:10009]([H:10027])([H:10028])[O-:10010].[H:29][C:1](=[O:2])[C:3]([H:4])([H:20])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[O-:10].[H:36][C:14](=[O:15])[C:13]([H:34])([H:35])[C:12]([H:32])([H:33])[C:11]([H:30])([H:31])[C:16]([H:37])([H:38])[C:17]([H:39])([H:40])[O-:5].[Na+:18].[Na+:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCCC[O-])[CH:22]=[O:23].C(CCC=O)CC[O-].C(CCC=O)CC[O-:10].[Na+].[Na+]>>[H:20][O:10]CCCCCC=O.C(CCC=O)CC[O-].C(CC[O-])C[CH:21]=[CH:22][O-:23].[Na+].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](CCCC[O-])[CH:22]=[O:23].C([CH2:11][CH2:10]C=O)CC[O-].C(CCC=O)CC[O-].[Na+].[Na+]>>[H:20][CH2:10]C=O.[CH2+:11]CCC[O-].C(CCC=O)CC[O-].C(CC[O-])C[CH:21]=[CH:22][O-:23].[Na+].[Na+] 10,11=10,20;20,21=21,22;22,23=23
4110

---

[H:21][C:1](=[O:2])[C:3]([H:4])([H:12])[C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[C:9]([H:19])([H:20])[O-:10].[H:22][O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCCC[O-])[CH:22]=[O:23].[OH-:10].[Na+]>>[H:20][OH:10].C(CC[O-])C[CH:21]=[CH:22][O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](CCC[O-])CC=O.[OH-:10].[Na+]>>[H:20][OH:10].C(C[CH-:21]CC=O)C[O-].[Na+] 10=20;20,21=21
4111

---

[H:21][C:1](=[O:2])[C:3]([H:4])([H:12])[C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[C:9]([H:19])([H:20])[O-:10].[H:22][O-:5].[Na+:11]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCCC[O-])[CH:22]=[O:23].[OH-:10].[Na+]>>[H:20][OH:10].C(CC[O-])C[CH:21]=[CH:22][O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](CCC[O-])[CH:21]([H:20])[CH:22]=[O:23].[OH-].[Na+]>>[H:20][H:10].C(C[CH+:11][CH:21]=[CH:22][O-:23])C[O-].[OH-].[Na+] 10,11=10,20;20,21=21,22;22,23=23
4111

---

[H:19]/[C:3](=[C:1](/[H:20])\[O-:2])/[C:10]([H:17])([H:18])[C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:9].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > π_C=C > σ^*_Br-Br C(CC[O-])C/[CH:10]=[CH:11]/[O-:12].[Br:20][Br:21]>>C(CC[O-])C[CH:10]([CH:11]=[O:12])[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH2:20]([CH2:21]C[O-])C/[CH:10]=[CH:11]/[O-:12].BrBr>>[CH2-:21]C[O-].C1[CH2:20][CH:10]1[CH:11]=[O:12].BrBr 10,11=10,20;12=11;20,21=21
4114

---

[H:19]/[C:3](=[C:1](/[H:20])\[O-:2])/[C:10]([H:17])([H:18])[C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:9].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '6\tsigma\t11\t2')
n_O > π_C=C > σ^*_Br-Br C(CC[O-])C/[CH:10]=[CH:11]/[O-:12].[Br:20][Br:21]>>C(CC[O-])C[CH:10]([CH:11]=[O:12])[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20](CC[O-])C/[CH:10]=[CH:11]/[O-:12].BrBr>>[H-:21].C1[CH:20]([CH:10]1[CH:11]=[O:12])CC[O-].BrBr 10,11=10,20;12=11;20,21=21
4114

---

[H:19]/[C:3](=[C:1](/[H:20])\[O-:2])/[C:10]([H:17])([H:18])[C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:9].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t13\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_Br-Br C(CC[O-])C/[CH:10]=[CH:11]/[O-:12].[Br:20][Br:21]>>C(CC[O-])C[CH:10]([CH:11]=[O:12])[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_Br-Br [H:11][CH:10](CC/C=C/[O-])C[O-].[Br:20][Br:21]>>[H+:11].C(C[CH:10](C[O-])[Br:20])/C=C/[O-].[Br-:21] 10,11=10,20;20,21=21
4114

---

[H:19]/[C:3](=[C:1](/[H:20])\[O-:2])/[C:10]([H:17])([H:18])[C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:9].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t19\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_Br-Br C(CC[O-])C/[CH:10]=[CH:11]/[O-:12].[Br:20][Br:21]>>C(CC[O-])C[CH:10]([CH:11]=[O:12])[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_Br-Br [H:11]/[C:10](=C\[O-])/CCCC[O-].[Br:20][Br:21]>>[H+:11].C(CC[O-])C/[C:10](=C/[O-])/[Br:20].[Br-:21] 10,11=10,20;20,21=21
4114

---

[H:10019]/[C:10003](=[C:10001](/[H:10020])\[O-:10002])/[C:10010]([H:10017])([H:10018])[C:10006]([H:10011])([H:10012])[C:10007]([H:10013])([H:10014])[C:10008]([H:10015])([H:10016])[O-:10009].[H:19]/[C:3](=[C:1](/[H:20])\[O-:2])/[C:10]([H:17])([H:18])[C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:9].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '10001\tsigma\t10002\t2')
n_O > π_C=C > σ^*_Br-Br C(CC[O-])C/C=C/[O-].C(CC[O-])C/[CH:10]=[CH:11]/[O-:12].[Br:20][Br:21]>>C(CC[O-])C/C=C/[O-].C(CC[O-])C[CH:10]([CH:11]=[O:12])[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O C(CC[O-])C/C=[CH:20]/[O-:21].C(CC[O-])C/[CH:10]=[CH:11]/[O-:12].BrBr>>C(CC[O-])C/C=[CH:20]/[CH:10](CCCC[O-])[CH:11]=[O:12].[O-2:21].BrBr 10,11=10,20;12=11;20,21=21
4115

---

[H:29][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[O-:10])[Br:11].[H:38][C:18](=[O:19])[C@@:16]([H:17])([C:15]([H:36])([H:37])[C:12]([H:30])([H:31])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:5])[Br:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t32\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-:10])C[C@H](C=O)Br>>[H:20][O:10]CCCC[C@H](C=O)Br.C(CC[O-])C[C@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](CC[C@H](C=O)Br)C[O-:10].C(CC[O-])C[C@H](C=O)Br>>[H-:21].C1[CH:20]([O:10]1)CC[C@H](C=O)Br.C(CC[O-])C[C@H](C=O)Br 10=20;20,21=21
4117

---

[H:29][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[O-:10])[Br:11].[H:38][C:18](=[O:19])[C@@:16]([H:17])([C:15]([H:36])([H:37])[C:12]([H:30])([H:31])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:5])[Br:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-:10])C[C@H](C=O)Br>>[H:20][O:10]CCCC[C@H](C=O)Br.C(CC[O-])C[C@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][C@@:20](CCCC[O-:10])(C=O)Br.C(CC[O-])C[C@H](C=O)Br>>[H-:21].C1CC[O:10][C@:20](C1)(C=O)Br.C(CC[O-])C[C@H](C=O)Br 10=20;20,21=21
4117

---

[H:29][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[O-:10])[Br:11].[H:38][C:18](=[O:19])[C@@:16]([H:17])([C:15]([H:36])([H:37])[C:12]([H:30])([H:31])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:5])[Br:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '36\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-:10])C[C@H](C=O)Br>>[H:20][O:10]CCCC[C@H](C=O)Br.C(CC[O-])C[C@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](CCC[O-:10])[C@H](C=O)Br.C(CC[O-])C[C@H](C=O)Br>>[H:20][O:10]CCC[CH-:21][C@H](C=O)Br.C(CC[O-])C[C@H](C=O)Br 10=20;20,21=21
4117

---

[H:29][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[O-:10])[Br:11].[H:38][C:18](=[O:19])[C@@:16]([H:17])([C:15]([H:36])([H:37])[C:12]([H:30])([H:31])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:5])[Br:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tpi\t18\t2; 16\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-:10])C[C@H](C=O)Br>>[H:20][O:10]CCCC[C@H](C=O)Br.C(CC[O-])C[C@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-])[CH2:13][C@H:12]([CH:11]=[O:10])Br>>[H:20][O:10][CH:11]=[C@H:12]Br.[CH2+:13]CCC[O-].C(CC[O-])C[C@:21](=[CH:22][O-:23])Br 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4117

---

[H:10038][C:10018](=[O:10019])[C@@:10016]([H:10017])([C:10015]([H:10036])([H:10037])[C:10012]([H:10030])([H:10031])[C:10013]([H:10032])([H:10033])[C:10014]([H:10034])([H:10035])[O-:10005])[Br:10020].[H:29][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[O-:10])[Br:11].[H:38][C:18](=[O:19])[C@@:16]([H:17])([C:15]([H:36])([H:37])[C:12]([H:30])([H:31])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:5])[Br:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10014\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-])C[C@H](C=O)Br.C(CC[O-:10])C[C@H](C=O)Br>>[H:20][O:10]CCCC[C@H](C=O)Br.C(CC[O-])C[C@H](C=O)Br.C(CC[O-])C[C@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C C(C[CH2:21][O-:20])C[C@H](C=O)Br.C(CC[O-])C[C@H](C=O)Br.C(CC[O-:10])C[C@H](C=O)Br>>[CH2-:21]CCC[C@H](C=O)Br.C(CC[O-])C[C@H](C=O)Br.C(CC[O:10][O-:20])C[C@H](C=O)Br 10=20;20,21=21
4118

---

[H:20][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[O-:10])[Br:11].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CCCC[O-])([CH:22]=[O:23])Br.[OH-:10]>>[H:20][OH:10].C(CC[O-])C[C@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH2:20](CC[O-])[CH2:21][C@H](C=O)Br.[OH-:10]>>[CH2-:21][C@H](C=O)Br.C([CH2:20][OH:10])C[O-] 10=20;20,21=21
4120

---

[H:20][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[O-:10])[Br:11].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CCCC[O-])([CH:22]=[O:23])Br.[OH-:10]>>[H:20][OH:10].C(CC[O-])C[C@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](CC[O-])C[C@H](C=O)Br.[OH-:10]>>[H-:21].C(C[O-])[CH:20](C[C@H](C=O)Br)[OH:10] 10=20;20,21=21
4120

---

[H:20][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[O-:10])[Br:11].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CCCC[O-])([CH:22]=[O:23])Br.[OH-:10]>>[H:20][OH:10].C(CC[O-])C[C@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C(CC[O-])C[C@H:21]([CH:20]=O)Br.[OH-:10]>>C(CC[O-])C[C@H-:21]Br.[CH:20](=O)[OH:10] 10=20;20,21=21
4120

---

[H:10020][C:10001](=[O:10002])[C@@:10003]([H:10004])([C:10006]([H:10012])([H:10013])[C:10007]([H:10014])([H:10015])[C:10008]([H:10016])([H:10017])[C:10009]([H:10018])([H:10019])[O-:10010])[Br:10011].[H:20][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[O-:10])[Br:11].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-])C[C@H](C=O)Br.[OH-:10]>>[H:20][OH:10].C(CC[O-])C[C@H](C=O)Br.C(CC[O-])C[C@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][C@@:11](CCCC[O-])(C=O)Br.[H:20][C@@:21](CCCC[O-])([CH:22]=[O:23])Br.[OH-]>>[H:10][H:20].C(CC[O-])C[C@:21](=[CH:22][O-:23])Br.C(CC[O-])C[C@+:11](C=O)Br.[OH-] 10,11=10,20;20,21=21,22;22,23=23
4122

---

[H:20]/[C:1](=[C:3](/[C:10]([H:18])([H:19])[C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[O-:9])\[Br:11])/[O-:2].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t10\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_Br-Br C(CC[O-])C/[C:10](=[CH:11]\[O-:12])/Br.[Br:20][Br:21]>>C(CC[O-])C[C:10]([CH:11]=[O:12])(Br)[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_Br-Br [CH2:10](CC[O-])[CH2:11]/C(=C\[O-])/Br.[Br:20][Br:21]>>[CH2+:11]/C(=C\[O-])/Br.C(C[O-])[CH2:10][Br:20].[Br-:21] 10,11=10,20;20,21=21
4123

---

[H:20]/[C:1](=[C:3](/[C:10]([H:18])([H:19])[C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[O-:9])\[Br:11])/[O-:2].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t6\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_Br-Br C(CC[O-])C/[C:10](=[CH:11]\[O-:12])/Br.[Br:20][Br:21]>>C(CC[O-])C[C:10]([CH:11]=[O:12])(Br)[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_Br-Br [CH2:11]([CH2:10]C[O-])C/C(=C\[O-])/Br.[Br:20][Br:21]>>[CH2+:11]C/C(=C\[O-])/Br.C([CH2:10][Br:20])[O-].[Br-:21] 10,11=10,20;20,21=21
4123

---

[H:20]/[C:1](=[C:3](/[C:10]([H:18])([H:19])[C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[O-:9])\[Br:11])/[O-:2].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsigma\t16\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_Br-Br C(CC[O-])C/[C:10](=[CH:11]\[O-:12])/Br.[Br:20][Br:21]>>C(CC[O-])C[C:10]([CH:11]=[O:12])(Br)[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_Br-Br [H:11][CH:10](CCC/C(=C\[O-])/Br)[O-].[Br:20][Br:21]>>[H+:11].C(C[CH:10]([O-])[Br:20])C/C(=C\[O-])/Br.[Br-:21] 10,11=10,20;20,21=21
4123

---

[H:20]/[C:1](=[C:3](/[C:10]([H:18])([H:19])[C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[O-:9])\[Br:11])/[O-:2].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_Br-Br C(CC[O-])C/[C:10](=[CH:11]\[O-:12])/Br.[Br:20][Br:21]>>C(CC[O-])C[C:10]([CH:11]=[O:12])(Br)[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-O > σ^*_Br-Br C(CC[O-])C/C(=[CH:10]\[O-:11])/Br.[Br:20][Br:21]>>C(CC[O-])C/C(=[CH:10]\[Br:20])/Br.[O:11].[Br-:21] 10,11=10,20;20,21=21
4123

---

[H:20]/[C:1](=[C:3](/[C:10]([H:18])([H:19])[C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[O-:9])\[Br:11])/[O-:2].[Br:10004][Br:10005].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10005\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_Br-Br C(CC[O-])C/[C:10](=[CH:11]\[O-:12])/Br.BrBr.[Br:20][Br:21]>>C(CC[O-])C[C:10]([CH:11]=[O:12])(Br)[Br:20].[Br-:21].BrBr 10,11=10,20;12=11;20,21=21
σ_Br-Br > σ^*_Br-Br C(CC[O-])C/C(=C\[O-])/Br.[Br:10][Br:11].[Br:20][Br:21]>>C(CC[O-])C/C(=C\[O-])/Br.[Br-:21].[Br+:11].[Br:10][Br:20] 10,11=10,20;20,21=21
4125

---

[H:29][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[O-:10])[Br:11].[H:38][C:18](=[O:19])[C@:16]([H:17])([C:15]([H:36])([H:37])[C:12]([H:30])([H:31])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:5])[Br:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t6\t2; 3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-:10])C[C@@H](C=O)Br>>[H:20][O:10]CCCC[C@@H](C=O)Br.C(CC[O-])C[C@@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](CCC[O-])[C@@H:22]([CH:23]=O)Br.C(CC[O-:10])C[C@@H](C=O)Br>>[H:20][O:10]CCCC[C@@H](C=O)Br.[CH-:23]=O.C(C[CH:21]=[C@@H:22]Br)C[O-] 10=20;20,21=21,22;22,23=23
4126

---

[H:29][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[O-:10])[Br:11].[H:38][C:18](=[O:19])[C@:16]([H:17])([C:15]([H:36])([H:37])[C:12]([H:30])([H:31])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:5])[Br:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-:10])C[C@@H](C=O)Br>>[H:20][O:10]CCCC[C@@H](C=O)Br.C(CC[O-])C[C@@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C(CC[O-])[CH2:20][C@@H:21](C=O)Br.C(CC[O-:10])C[C@@H](C=O)Br>>C(CC[O:10][CH2:20]CCC[O-])C[C@@H](C=O)Br.[C@H-:21](C=O)Br 10=20;20,21=21
4126

---

[H:29][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[O-:10])[Br:11].[H:38][C:18](=[O:19])[C@:16]([H:17])([C:15]([H:36])([H:37])[C:12]([H:30])([H:31])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:5])[Br:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t27\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-:10])C[C@@H](C=O)Br>>[H:20][O:10]CCCC[C@@H](C=O)Br.C(CC[O-])C[C@@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](CCC[C@@H](C=O)Br)[O-].C(CC[O-:10])C[C@@H](C=O)Br>>[H-:21].C(CC[O:10][CH:20](CCC[C@@H](C=O)Br)[O-])C[C@@H](C=O)Br 10=20;20,21=21
4126

---

[H:29][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[O-:10])[Br:11].[H:38][C:18](=[O:19])[C@:16]([H:17])([C:15]([H:36])([H:37])[C:12]([H:30])([H:31])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:5])[Br:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-:10])C[C@@H](C=O)Br>>[H:20][O:10]CCCC[C@@H](C=O)Br.C(CC[O-])C[C@@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](C[CH2:11][CH2:10]C[O-])([CH:22]=[O:23])Br.C(CC[O-])C[C@@H](C=O)Br>>[H:20][CH2:10]C[O-].[CH2+:11]C[C@@:21](=[CH:22][O-:23])Br.C(CC[O-])C[C@@H](C=O)Br 10,11=10,20;20,21=21,22;22,23=23
4126

---

[H:29][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[O-:10])[Br:11].[H:38][C:18](=[O:19])[C@:16]([H:17])([C:15]([H:36])([H:37])[C:12]([H:30])([H:31])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:5])[Br:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-:10])C[C@@H](C=O)Br>>[H:20][O:10]CCCC[C@@H](C=O)Br.C(CC[O-])C[C@@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][C@:21](CCCC[O-])([CH:22]=[O:23])Br.C(C[CH2:11][O-:10])C[C@@H](C=O)Br>>[H:20][O-:10].[CH2+:11]CCC[C@@H](C=O)Br.C(CC[O-])C[C@@:21](=[CH:22][O-:23])Br 10,11=10,20;20,21=21,22;22,23=23
4126

---

[H:29][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[O-:10])[Br:11].[H:38][C:18](=[O:19])[C@:16]([H:17])([C:15]([H:36])([H:37])[C:12]([H:30])([H:31])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:5])[Br:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-:10])C[C@@H](C=O)Br>>[H:20][O:10]CCCC[C@@H](C=O)Br.C(CC[O-])C[C@@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-])[CH2:11][C@@H:10](C=O)Br>>[H][C@:10]([H:20])(C=O)Br.[CH2+:11]CCC[O-].C(CC[O-])C[C@@:21](=[CH:22][O-:23])Br 10,11=10,20;20,21=21,22;22,23=23
4126

---

[H:29][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[O-:10])[Br:11].[H:38][C:18](=[O:19])[C@:16]([H:17])([C:15]([H:36])([H:37])[C:12]([H:30])([H:31])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:5])[Br:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tpi\t18\t2; 16\tsigma\t20\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-:10])C[C@@H](C=O)Br>>[H:20][O:10]CCCC[C@@H](C=O)Br.C(CC[O-])C[C@@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
σ_C-Br > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-])C[C@@H:12]([CH:11]=[O:10])[Br:13]>>[H:20][O:10][CH:11]=[C@@H:12]CCCC[O-].C(CC[O-])C[C@@:21](=[CH:22][O-:23])Br.[Br+:13] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4126

---

[H:29][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[O-:10])[Br:11].[H:38][C:18](=[O:19])[C@:16]([H:17])([C:15]([H:36])([H:37])[C:12]([H:30])([H:31])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:5])[Br:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('38\tsigma\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-:10])C[C@@H](C=O)Br>>[H:20][O:10]CCCC[C@@H](C=O)Br.C(CC[O-])C[C@@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][C:11](=O)[C@H](CCCC[O-])Br.[H:20][C@:21](CCCC[O-])([CH:22]=[O:23])Br>>[H:20][H:10].C(CC[O-])C[C@@H]([C+:11]=O)Br.C(CC[O-])C[C@@:21](=[CH:22][O-:23])Br 10,11=10,20;20,21=21,22;22,23=23
4126

---

[H:10029][C:10001](=[O:10002])[C@:10003]([H:10004])([C:10006]([H:10021])([H:10022])[C:10007]([H:10023])([H:10024])[C:10008]([H:10025])([H:10026])[C:10009]([H:10027])([H:10028])[O-:10010])[Br:10011].[H:29][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[O-:10])[Br:11].[H:38][C:18](=[O:19])[C@:16]([H:17])([C:15]([H:36])([H:37])[C:12]([H:30])([H:31])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[O-:5])[Br:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10011\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-])C[C@@H](C=O)Br.C(CC[O-:10])C[C@@H](C=O)Br>>[H:20][O:10]CCCC[C@@H](C=O)Br.C(CC[O-])C[C@@H](C=O)Br.C(CC[O-])C[C@@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
σ_C-Br > σ^*_H-C > π^*_C=O [H:20][C@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-])C[C@@H:10](C=O)[Br:11].C(CC[O-])C[C@@H](C=O)Br>>[H][C@@:10]([H:20])(CCCC[O-])C=O.C(CC[O-])C[C@@H](C=O)Br.C(CC[O-])C[C@@:21](=[CH:22][O-:23])Br.[Br+:11] 10,11=10,20;20,21=21,22;22,23=23
4128

---

[H:20][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[O-:10])[Br:11].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CCCC[O-])([CH:22]=[O:23])Br.[OH-:10]>>[H:20][OH:10].C(CC[O-])C[C@@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](CC[O-])C[C@@H](C=O)Br.[OH-:10]>>[H-:21].C(C[O-])[CH:20](C[C@@H](C=O)Br)[OH:10] 10=20;20,21=21
4129

---

[H:20][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[O-:10])[Br:11].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CCCC[O-])([CH:22]=[O:23])Br.[OH-:10]>>[H:20][OH:10].C(CC[O-])C[C@@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](CCC[O-])[C@@:21]([H:20])([CH:22]=[O:23])Br.[OH-]>>[H:20][H:10].C(C[CH+:11][C@@:21](=[CH:22][O-:23])Br)C[O-].[OH-] 10,11=10,20;20,21=21,22;22,23=23
4129

---

[H:10020][C:10001](=[O:10002])[C@:10003]([H:10004])([C:10006]([H:10012])([H:10013])[C:10007]([H:10014])([H:10015])[C:10008]([H:10016])([H:10017])[C:10009]([H:10018])([H:10019])[O-:10010])[Br:10011].[H:20][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[O-:10])[Br:11].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-])C[C@@H](C=O)Br.[OH-:10]>>[H:20][OH:10].C(CC[O-])C[C@@H](C=O)Br.C(CC[O-])C[C@@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-])[CH2:11][C@@H:10](C=O)Br.[OH-]>>[H][C@:10]([H:20])(C=O)Br.[CH2+:11]CCC[O-].C(CC[O-])C[C@@:21](=[CH:22][O-:23])Br.[OH-] 10,11=10,20;20,21=21,22;22,23=23
4131

---

[H:10020][C:10001](=[O:10002])[C@:10003]([H:10004])([C:10006]([H:10012])([H:10013])[C:10007]([H:10014])([H:10015])[C:10008]([H:10016])([H:10017])[C:10009]([H:10018])([H:10019])[O-:10010])[Br:10011].[H:20][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[O-:10])[Br:11].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10011\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-])C[C@@H](C=O)Br.[OH-:10]>>[H:20][OH:10].C(CC[O-])C[C@@H](C=O)Br.C(CC[O-])C[C@@:21](=[CH:22][O-:23])Br 10=20;20,21=21,22;22,23=23
σ_C-Br > σ^*_H-C > π^*_C=O [H:20][C@:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-])C[C@@H:10](C=O)[Br:11].[OH-]>>[H][C@@:10]([H:20])(CCCC[O-])C=O.C(CC[O-])C[C@@:21](=[CH:22][O-:23])Br.[OH-].[Br+:11] 10,11=10,20;20,21=21,22;22,23=23
4131

---

[H:20][C:6]([H:21])([H:22])[C:2]([H:18])([H:19])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:15])([H:16])[H:17].[H:23][C:9]([H:24])([H:25])[C:10]([H:26])([C:11]([H:27])([H:28])[H:29])[N-:5][C:12]([H:30])([C:13]([H:31])([H:32])[H:33])[C:14]([H:34])([H:35])[H:36]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '7\tpi\t8\t2')
n_N > σ^*_H-C [H:20][C@@:21](C)(CC)C#N.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[C@@-:21](C)C#N 10=20;20,21=21
n_N > π^*_C#N CC[C@@H](C)[C:20]#[N:21].CC(C)[N-:10]C(C)C>>CC[C@@H](C)[C:20](=[N-:21])[N:10](C(C)C)C(C)C 10=20;20,21=21
4132

---

[H:20][C:6]([H:21])([H:22])[C:2]([H:18])([H:19])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:15])([H:16])[H:17].[H:23][C:9]([H:24])([H:25])[C:10]([H:26])([C:11]([H:27])([H:28])[H:29])[N-:5][C:12]([H:30])([C:13]([H:31])([H:32])[H:33])[C:14]([H:34])([H:35])[H:36]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '20\tsigma\t6\t2')
n_N > σ^*_H-C [H:20][C@@:21](C)(CC)C#N.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[C@@-:21](C)C#N 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH2:21]C[C@@H](C)C#N.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@H](C[CH2-:21])C#N 10=20;20,21=21
4132

---

[H:10020][C:10006]([H:10021])([H:10022])[C:10002]([H:10018])([H:10019])[C@:10003]([H:10004])([C:10007]#[N:10008])[C:10001]([H:10015])([H:10016])[H:10017].[H:20][C:6]([H:21])([H:22])[C:2]([H:18])([H:19])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:15])([H:16])[H:17].[H:23][C:9]([H:24])([H:25])[C:10]([H:26])([C:11]([H:27])([H:28])[H:29])[N-:5][C:12]([H:30])([C:13]([H:31])([H:32])[H:33])[C:14]([H:34])([H:35])[H:36]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-C [H:20][C@@:21](C)(CC)C#N.CC[C@@H](C)C#N.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[C@@H](C)C#N.CC[C@@-:21](C)C#N 10=20;20,21=21
σ_C-H > σ^*_H-C [H:11][C@@:10](C)(CC)C#N.[H:20][C@@:21](C)(CC)C#N.CC(C)[N-]C(C)C>>[H+:11].[H:20][C@@:10](C)(CC)C#N.CC[C@@-:21](C)C#N.CC(C)[N-]C(C)C 10,11=10,20;20,21=21
4134

---

[H:21][C:6]([H:22])([H:23])[C:2]([H:19])([H:20])[C@@:3]([H:4])([C:1]([H:16])([H:17])[H:18])[N+:7](=[O:8])[O-:9].[H:24][C:10]([H:25])([H:26])[C:11]([H:27])([C:12]([H:28])([H:29])[H:30])[N-:5][C:13]([H:31])([C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tsigma\t2\t2')
n_N > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
n_N > σ^*_C-C [CH3:20][CH2:21][C@@H](C)[N+](=O)[O-].CC(C)[N-:10]C(C)C>>CC(C)[N:10]([CH3:20])C(C)C.C[C@H]([CH2-:21])[N+](=O)[O-] 10=20;20,21=21
4135

---

[H:21][C:6]([H:22])([H:23])[C:2]([H:19])([H:20])[C@@:3]([H:4])([C:1]([H:16])([H:17])[H:18])[N+:7](=[O:8])[O-:9].[H:24][C:10]([H:25])([H:26])[C:11]([H:27])([C:12]([H:28])([H:29])[H:30])[N-:5][C:13]([H:31])([C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '10\tsigma\t24\t2')
n_N > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20]C(C)[N-:10]C(C)C.CC[C@@H](C)[N+](=O)[O-]>>[H-:21].CC[C@@H](C)[N+](=O)[O-].CC1[CH2:20][N:10]1C(C)C 10=20;20,21=21
4135

---

[H:21][C:6]([H:22])([H:23])[C:2]([H:19])([H:20])[C@@:3]([H:4])([C:1]([H:16])([H:17])[H:18])[N+:7](=[O:8])[O-:9].[H:24][C:10]([H:25])([H:26])[C:11]([H:27])([C:12]([H:28])([H:29])[H:30])[N-:5][C:13]([H:31])([C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '24\tsigma\t10\t2')
n_N > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH2:21]C(C)[N-:10]C(C)C.CC[C@@H](C)[N+](=O)[O-]>>[H:20][N:10](C(C)C)C(C)[CH2-:21].CC[C@@H](C)[N+](=O)[O-] 10=20;20,21=21
4135

---

[H:19][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:18])[C:3]([H:4])([H:16])[H:17])[H:21])[H:20].[H:22][C:10]([H:23])([H:24])[C:11]([H:25])([C:12]([H:26])([H:27])[H:28])[N-:5][C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[C:15]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tpi\t2\t2; 1\tpi\t9\t2')
n_N > σ^*_H-C [H:20][CH2:21]c1ccccn1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2-:21]c1ccccn1 10=20;20,21=21
n_N > π^*_C:C > π^*_C:N C[c:22]1[cH:21][cH:20]cc[n:23]1.CC(C)[N-:10]C(C)C>>C[c:22]1[cH:21][cH:20](cc[n-:23]1)[N:10](C(C)C)C(C)C 10=20;20,21=21,22;22,23=23
4138

---

[H:19][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:18])[C:3]([H:4])([H:16])[H:17])[H:21])[H:20].[H:22][C:10]([H:23])([H:24])[C:11]([H:25])([C:12]([H:26])([H:27])[H:28])[N-:5][C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[C:15]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tsigma\t2\t2')
n_N > σ^*_H-C [H:20][CH2:21]c1ccccn1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2-:21]c1ccccn1 10=20;20,21=21
n_N > σ^*_C-C C[c:20]1[cH:21]cccn1.CC(C)[N-:10]C(C)C>>[cH-:21]=cc=cn=[c:20](C)[N:10](C(C)C)C(C)C 10=20;20,21=21
4138

---

[H:19][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:18])[C:3]([H:4])([H:16])[H:17])[H:21])[H:20].[H:22][C:10]([H:23])([H:24])[C:11]([H:25])([C:12]([H:26])([H:27])[H:28])[N-:5][C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[C:15]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tsigma\t2\t2')
n_N > σ^*_H-C [H:20][CH2:21]c1ccccn1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2-:21]c1ccccn1 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH2:21][c:22]1[cH:23]cccn1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[cH-:23]=cc=cn=[c:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
4138

---

[H:19][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:18])[C:3]([H:4])([H:16])[H:17])[H:21])[H:20].[H:22][C:10]([H:23])([H:24])[C:11]([H:25])([C:12]([H:26])([H:27])[H:28])[N-:5][C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[C:15]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '19\tsigma\t6\t2; 2\tsigma\t18\t2')
n_N > σ^*_H-C [H:20][CH2:21]c1ccccn1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2-:21]c1ccccn1 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][c:21]1ccnc([c:22]1[H:23])C.CC(C)[N-:10]C(C)C>>[H-:23].[H:20][N:10](C(C)C)C(C)C.Cc1[c:22][c:21]ccn1 10=20;20,21=21,22;22,23=23
4138

---

[H:19][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:18])[C:3]([H:4])([H:16])[H:17])[H:21])[H:20].[H:22][C:10]([H:23])([H:24])[C:11]([H:25])([C:12]([H:26])([H:27])[H:28])[N-:5][C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[C:15]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2')
n_N > σ^*_H-C [H:20][CH2:21]c1ccccn1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2-:21]c1ccccn1 10=20;20,21=21
n_N > π^*_C:C Cc1cc[cH:21][cH:20]n1.CC(C)[N-:10]C(C)C>>Cc1cc[cH-:21][cH:20](n1)[N:10](C(C)C)C(C)C 10=20;20,21=21
4138

---

[H:19][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:18])[C:3]([H:4])([H:16])[H:17])[H:21])[H:20].[H:22][C:10]([H:23])([H:24])[C:11]([H:25])([C:12]([H:26])([H:27])[H:28])[N-:5][C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[C:15]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_N > σ^*_H-C [H:20][CH2:21]c1ccccn1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2-:21]c1ccccn1 10=20;20,21=21
n_N > σ^*_N-C Cc1ccc[cH:21][n:20]1.CC(C)[N-:10]C(C)C>>[cH-:21]=cc=cc(=[n:20][N:10](C(C)C)C(C)C)C 10=20;20,21=21
4138

---

[H:19][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:18])[C:3]([H:4])([H:16])[H:17])[H:21])[H:20].[H:22][C:10]([H:23])([H:24])[C:11]([H:25])([C:12]([H:26])([H:27])[H:28])[N-:5][C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[C:15]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '21\tsigma\t8\t2; 9\tpi\t1\t2')
n_N > σ^*_H-C [H:20][CH2:21]c1ccccn1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2-:21]c1ccccn1 10=20;20,21=21
n_N > σ^*_H-C > π^*_N:C [H:20][c:21]1ccc[c:23]([n:22]1)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[c-:23]1[cH]cc[c:21][n:22]1 10=20;20,21=21,22;22,23=23
4138

---

[H:19][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:18])[C:3]([H:4])([H:16])[H:17])[H:21])[H:20].[H:22][C:10]([H:23])([H:24])[C:11]([H:25])([C:12]([H:26])([H:27])[H:28])[N-:5][C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[C:15]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_N > σ^*_H-C [H:20][CH2:21]c1ccccn1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2-:21]c1ccccn1 10=20;20,21=21
n_N > σ^*_C-C Cc1ccccn1.[CH3:20][CH:21](C)[N-:10]C(C)C>>C[CH-:21][N:10]([CH3:20])C(C)C.Cc1ccccn1 10=20;20,21=21
4138

---

[H:19][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:18])[C:3]([H:4])([H:16])[H:17])[H:21])[H:20].[H:22][C:10]([H:23])([H:24])[C:11]([H:25])([C:12]([H:26])([H:27])[H:28])[N-:5][C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[C:15]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '22\tsigma\t10\t2')
n_N > σ^*_H-C [H:20][CH2:21]c1ccccn1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2-:21]c1ccccn1 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH2:21]C(C)[N-:10]C(C)C.Cc1ccccn1>>[H:20][N:10](C(C)C)C(C)[CH2-:21].Cc1ccccn1 10=20;20,21=21
4138

---

[H:19][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:18])[C:3]([H:4])([H:16])[H:17])[H:21])[H:20].[H:22][C:10]([H:23])([H:24])[C:11]([H:25])([C:12]([H:26])([H:27])[H:28])[N-:5][C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[C:15]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '25\tsigma\t11\t2')
n_N > σ^*_H-C [H:20][CH2:21]c1ccccn1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2-:21]c1ccccn1 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21](C)(C)[N-:10]C(C)C.Cc1ccccn1>>[H:20][N:10](C(C)C)[C-:21](C)C.Cc1ccccn1 10=20;20,21=21
4138

---

[H:10019][c:10006]1[c:10007]([c:10008]([n:10009][c:10001]([c:10002]1[H:10018])[C:10003]([H:10004])([H:10016])[H:10017])[H:10021])[H:10020].[H:19][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:18])[C:3]([H:4])([H:16])[H:17])[H:21])[H:20].[H:22][C:10]([H:23])([H:24])[C:11]([H:25])([C:12]([H:26])([H:27])[H:28])[N-:5][C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[C:15]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-C [H:20][CH2:21]c1ccccn1.Cc1ccccn1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.Cc1ccccn1.[CH2-:21]c1ccccn1 10=20;20,21=21
σ_H-C > σ^*_H-C [H:10][CH2:11]c1ccccn1.[H:20][CH2:21]c1ccccn1.CC(C)[N-]C(C)C>>[H:10][H:20].CC(C)[N-]C(C)C.[CH2-:21]c1ccccn1.[CH2+:11]c1ccccn1 10,11=10,20;20,21=21
4140

---

[H:18][c:2]1[c:6]([n:7][c:8]([c:9]([c:1]1[C:3]([H:4])([H:16])[H:17])[H:21])[H:20])[H:19].[H:22][C:10]([H:23])([H:24])[C:11]([H:25])([C:12]([H:26])([H:27])[H:28])[N-:5][C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[C:15]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tsigma\t18\t2')
n_N > σ^*_H-C [H:20][CH2:21]c1ccncc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2-:21]c1ccncc1 10=20;20,21=21
n_N > σ^*_C-H [H:21][c:20]1cnccc1C.CC(C)[N-:10]C(C)C>>[H-:21].Cc1ccnc[c:20]1[N:10](C(C)C)C(C)C 10=20;20,21=21
4141

---

[H:18][c:2]1[c:6]([n:7][c:8]([c:9]([c:1]1[C:3]([H:4])([H:16])[H:17])[H:21])[H:20])[H:19].[H:22][C:10]([H:23])([H:24])[C:11]([H:25])([C:12]([H:26])([H:27])[H:28])[N-:5][C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[C:15]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-C [H:20][CH2:21]c1ccncc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2-:21]c1ccncc1 10=20;20,21=21
σ_C:C > σ^*_H-C [H:20][CH2:21]c1ccn[cH:11][cH:10]1.CC(C)[N-]C(C)C>>[H:20][cH:10]1[cH+:11]nccc1[CH2-:21].CC(C)[N-]C(C)C 10,11=10,20;20,21=21
4141

---

[H:10018][c:10002]1[c:10006]([n:10007][c:10008]([c:10009]([c:10001]1[C:10003]([H:10004])([H:10016])[H:10017])[H:10021])[H:10020])[H:10019].[H:18][c:2]1[c:6]([n:7][c:8]([c:9]([c:1]1[C:3]([H:4])([H:16])[H:17])[H:21])[H:20])[H:19].[H:22][C:10]([H:23])([H:24])[C:11]([H:25])([C:12]([H:26])([H:27])[H:28])[N-:5][C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[C:15]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-C [H:20][CH2:21]c1ccncc1.Cc1ccncc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.Cc1ccncc1.[CH2-:21]c1ccncc1 10=20;20,21=21
σ_C-H > σ^*_H-C [H:11][CH2:10]c1ccncc1.[H:20][CH2:21]c1ccncc1.CC(C)[N-]C(C)C>>[H+:11].[H:20][CH2:10]c1ccncc1.CC(C)[N-]C(C)C.[CH2-:21]c1ccncc1 10,11=10,20;20,21=21
4143

---

[H:19][C:9]1([C:1](=[O:2])[C:3]([C:6](=[O:7])[C:8]1([H:17])[H:18])([H:4])[C:10]([H:21])([H:22])[H:23])[H:20].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([C:13]([H:28])([H:29])[H:30])[N-:5][C:14]([H:31])([C:15]([H:32])([H:33])[H:34])[C:16]([H:35])([H:36])[H:37]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t10\t2; 3\tsigma\t1\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][C:21]1([C:22](=[O:23])CCC1=O)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:21]1=[C:22](CCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH:22]1[C:23](=O)CCC1=O.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2:21]=[CH:22]C(=O)CC[C-:23]=O 10=20;20,21=21,22;22,23=23
4144

---

[H:19][C:9]1([C:1](=[O:2])[C:3]([C:6](=[O:7])[C:8]1([H:17])[H:18])([H:4])[C:10]([H:21])([H:22])[H:23])[H:20].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([C:13]([H:28])([H:29])[H:30])[N-:5][C:14]([H:31])([C:15]([H:32])([H:33])[H:34])[C:16]([H:35])([H:36])[H:37]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 8\tsigma\t17\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][C:21]1([C:22](=[O:23])CCC1=O)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:21]1=[C:22](CCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_O=C > σ^*_C-H [H:23][CH:22]1CC(=O)C([C:21]1=[O:20])C.CC(C)[N-:10]C(C)C>>[H-:23].CC1C(=O)C[CH:22]=[C:21]1[O:20][N:10](C(C)C)C(C)C 10=20;20,21=21,22;22,23=23
4144

---

[H:19][C:9]1([C:1](=[O:2])[C:3]([C:6](=[O:7])[C:8]1([H:17])[H:18])([H:4])[C:10]([H:21])([H:22])[H:23])[H:20].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([C:13]([H:28])([H:29])[H:30])[N-:5][C:14]([H:31])([C:15]([H:32])([H:33])[H:34])[C:16]([H:35])([H:36])[H:37]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t10\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][C:21]1([C:22](=[O:23])CCC1=O)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:21]1=[C:22](CCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH2:21]C1C(=O)CCC1=O.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2-:21]C1C(=O)CCC1=O 10=20;20,21=21
4144

---

[H:4][C:3]([H:14])([H:15])[C:1](=[N:2][C:6]([H:16])([H:17])[H:18])[C:7]([H:19])([H:20])[H:21].[H:22][C:8]([H:23])([H:24])[C:9]([H:25])([C:10]([H:26])([H:27])[H:28])[N-:5][C:11]([H:29])([C:12]([H:30])([H:31])[H:32])[C:13]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N:23]C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22](=[CH2:21])[N-:23]C 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C [CH3:21][CH:20](C)[N-:10]C(C)C.CC(=NC)C>>[CH3-:21].C[CH:20]=[N:10]C(C)C.CC(=NC)C 10=20;20,21=21
4147

---

[H:23][C:10]([H:24])([H:25])[C:9]([H:21])([H:22])[O:8][C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:11][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[H:30].[H:31][C:14]([H:32])([H:33])[C:15]([H:34])([C:16]([H:35])([H:36])[H:37])[N-:5][C:17]([H:38])([C:18]([H:39])([H:40])[H:41])[C:19]([H:42])([H:43])[H:44]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t8\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)OCC)[C:22](=[O:23])OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCO[C:22](=[CH:21]C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-O CC[O:21][C:20](=O)CC(=O)OCC.CC(C)[N-:10]C(C)C>>CC[O-:21].CCOC(=O)C[C:20](=O)[N:10](C(C)C)C(C)C 10=20;20,21=21
4150

---

[H:23][C:10]([H:24])([H:25])[C:9]([H:21])([H:22])[O:8][C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:11][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[H:30].[H:31][C:14]([H:32])([H:33])[C:15]([H:34])([C:16]([H:35])([H:36])[H:37])[N-:5][C:17]([H:38])([C:18]([H:39])([H:40])[H:41])[C:19]([H:42])([H:43])[H:44]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t14\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)OCC)[C:22](=[O:23])OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCO[C:22](=[CH:21]C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CCOC(=O)CC(=O)OCC.[CH3:21][CH:20](C)[N-:10]C(C)C>>[CH3-:21].CCOC(=O)CC(=O)OCC.C[CH:20]=[N:10]C(C)C 10=20;20,21=21
4150

---

[H:19][C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[O:9][C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26].[H:27][C:12]([H:28])([H:29])[C:13]([H:30])([C:14]([H:31])([H:32])[H:33])[N-:5][C:15]([H:34])([C:16]([H:35])([H:36])[H:37])[C:17]([H:38])([H:39])[H:40]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t8\t2; 6\tsigma\t3\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[CH2:23]C(=O)OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCOC(=O)[CH2-:23].[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
4153

---

[H:19][C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[O:9][C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26].[H:27][C:12]([H:28])([H:29])[C:13]([H:30])([C:14]([H:31])([H:32])[H:33])[N-:5][C:15]([H:34])([C:16]([H:35])([H:36])[H:37])[C:17]([H:38])([H:39])[H:40]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CCO[C:20](=O)[CH2:21]C(=O)C.CC(C)[N-:10]C(C)C>>CCO[C:20](=O)[N:10](C(C)C)C(C)C.CC(=O)[CH2-:21] 10=20;20,21=21
4153

---

[H:19][C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[O:9][C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26].[H:27][C:12]([H:28])([H:29])[C:13]([H:30])([C:14]([H:31])([H:32])[H:33])[N-:5][C:15]([H:34])([C:16]([H:35])([H:36])[H:37])[C:17]([H:38])([H:39])[H:40]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C [CH3:20][CH2:21]OC(=O)CC(=O)C.CC(C)[N-:10]C(C)C>>CC(C)[N:10]([CH3:20])C(C)C.CC(=O)CC(=O)O[CH2-:21] 10=20;20,21=21
4153

---

[H:19][C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[O:9][C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26].[H:27][C:12]([H:28])([H:29])[C:13]([H:30])([C:14]([H:31])([H:32])[H:33])[N-:5][C:15]([H:34])([C:16]([H:35])([H:36])[H:37])[C:17]([H:38])([H:39])[H:40]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsp2\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=[O:10])C)[C:22](=[O:23])OCC.CC(C)[N-]C(C)C>>[H:20][O+:10]=C(C)[CH:21]=[C:22]([O-:23])OCC.CC(C)[N-]C(C)C 10=20;20,21=21,22;22,23=23
4153

---

[H:19][C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[O:9][C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26].[H:27][C:12]([H:28])([H:29])[C:13]([H:30])([C:14]([H:31])([H:32])[H:33])[N-:5][C:15]([H:34])([C:16]([H:35])([H:36])[H:37])[C:17]([H:38])([H:39])[H:40]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2; 8\tsigma\t19\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH2:12][C:11](=[O:10])[CH:21]([H:20])[C:22](=[O:23])OCC.CC(C)[N-]C(C)C>>[H+:13].[H:20][O:10][C:11](=[CH2:12])[CH:21]=[C:22]([O-:23])OCC.CC(C)[N-]C(C)C 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4153

---

[H:24][C:11]([H:25])([H:26])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6](=[O:7])[O:8][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[H:23].[H:27][C:12]([H:28])([H:29])[C:13]([H:30])([C:14]([H:31])([H:32])[H:33])[N-:5][C:15]([H:34])([C:16]([H:35])([H:36])[H:37])[C:17]([H:38])([H:39])[H:40]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)[C:11](=O)[O:10]CC.CC(C)[N-]C(C)C>>[H:20][O:10]CC.CC(C)[N-]C(C)C.C[C:22](=[CH:21][C+:11]=O)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4156

---

[H:24][C:11]([H:25])([H:26])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6](=[O:7])[O:8][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[H:23].[H:27][C:12]([H:28])([H:29])[C:13]([H:30])([C:14]([H:31])([H:32])[H:33])[N-:5][C:15]([H:34])([C:16]([H:35])([H:36])[H:37])[C:17]([H:38])([H:39])[H:40]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('30\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.[H:10][C:11](C)(C)[N-]C(C)C>>[H:20][H:10].CCOC(=O)[CH:21]=[C:22](C)[O-:23].CC(C)[N-][C+:11](C)C 10,11=10,20;20,21=21,22;22,23=23
4156

---

[H:19][C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[O:9][C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26].[H:27][C:12]([H:28])([H:29])[C:13]([H:30])([C:14]([H:31])([H:32])[H:33])[N-:5][C:15]([H:34])([C:16]([H:35])([H:36])[H:37])[C:17]([H:38])([H:39])[H:40]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t4\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_O=C > σ^*_C-H [H:23][CH:22]([C:21](=[O:20])C)C(=O)OCC.CC(C)[N-:10]C(C)C>>[H-:23].CCOC(=O)[CH:22]=[C:21](C)[O:20][N:10](C(C)C)C(C)C 10=20;20,21=21,22;22,23=23
4158

---

[H:19][C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[O:9][C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26].[H:27][C:12]([H:28])([H:29])[C:13]([H:30])([C:14]([H:31])([H:32])[H:33])[N-:5][C:15]([H:34])([C:16]([H:35])([H:36])[H:37])[C:17]([H:38])([H:39])[H:40]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tsigma\t9\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C(=O)C)[C:22](=O)[O:23]CC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[O-:23].CC(=O)[CH:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
4158

---

[H:19][C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[O:9][C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26].[H:27][C:12]([H:28])([H:29])[C:13]([H:30])([C:14]([H:31])([H:32])[H:33])[N-:5][C:15]([H:34])([C:16]([H:35])([H:36])[H:37])[C:17]([H:38])([H:39])[H:40]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t12\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CCOC(=O)CC(=O)C.[CH3:21][CH:20](C)[N-:10]C(C)C>>[CH3-:21].CCOC(=O)CC(=O)C.C[CH:20]=[N:10]C(C)C 10=20;20,21=21
4158

---

[H:19][C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[O:9][C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26].[H:27][C:12]([H:28])([H:29])[C:13]([H:30])([C:14]([H:31])([H:32])[H:33])[N-:5][C:15]([H:34])([C:16]([H:35])([H:36])[H:37])[C:17]([H:38])([H:39])[H:40]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t8\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH2:21]C(=O)CC(=O)OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCOC(=O)CC(=O)[CH2-:21] 10=20;20,21=21
4158

---

[H:19][C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[O:9][C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26].[H:27][C:12]([H:28])([H:29])[C:13]([H:30])([C:14]([H:31])([H:32])[H:33])[N-:5][C:15]([H:34])([C:16]([H:35])([H:36])[H:37])[C:17]([H:38])([H:39])[H:40]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('22\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C)O[C:22](=[O:23])[CH:21]([H:20])C(=O)C.CC(C)[N-]C(C)C>>[H:20][H:10].C[CH+:11]O[C:22](=[CH:21]C(=O)C)[O-:23].CC(C)[N-]C(C)C 10,11=10,20;20,21=21,22;22,23=23
4158

---

[H:24][C:11]([H:25])([H:26])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6](=[O:7])[O:8][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[H:23].[H:27][C:12]([H:28])([H:29])[C:13]([H:30])([C:14]([H:31])([H:32])[H:33])[N-:5][C:15]([H:34])([C:16]([H:35])([H:36])[H:37])[C:17]([H:38])([H:39])[H:40]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('24\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11][C:22](=[O:23])[CH:21]([H:20])C(=O)OCC.CC(C)[N-]C(C)C>>[H:10][H:20].CCOC(=O)[CH:21]=[C:22]([CH2+:11])[O-:23].CC(C)[N-]C(C)C 10,11=10,20;20,21=21,22;22,23=23
4161

---

[H:35][C:15]([H:36])([H:37])[C:14]([H:33])([H:34])[O:13][C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[O:16][C:17]([H:38])([H:39])[C:18]([H:40])([H:41])[H:42])[C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[C:8]([H:29])([H:30])[C:9]([H:31])([H:32])[Br:10].[H:43][C:19]([H:44])([H:45])[C:20]([H:46])([C:21]([H:47])([H:48])[H:49])[N-:5][C:22]([H:50])([C:23]([H:51])([H:52])[H:53])[C:24]([H:54])([H:55])[H:56]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tpi\t11\t2; 3\tsigma\t4\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)OCC)[C:22](=[O:23])OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCO[C:22](=[C:21](CCCCBr)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_O=C > σ^*_C-H [H:23][C:22](CCCCBr)([C:21](=[O:20])OCC)C(=O)OCC.CC(C)[N-:10]C(C)C>>[H-:23].CCO[C:21](=[C:22](CCCCBr)C(=O)OCC)[O:20][N:10](C(C)C)C(C)C 10=20;20,21=21,22;22,23=23
4163

---

[H:35][C:15]([H:36])([H:37])[C:14]([H:33])([H:34])[O:13][C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[O:16][C:17]([H:38])([H:39])[C:18]([H:40])([H:41])[H:42])[C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[C:8]([H:29])([H:30])[C:9]([H:31])([H:32])[Br:10].[H:43][C:19]([H:44])([H:45])[C:20]([H:46])([C:21]([H:47])([H:48])[H:49])[N-:5][C:22]([H:50])([C:23]([H:51])([H:52])[H:53])[C:24]([H:54])([H:55])[H:56]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)OCC)[C:22](=[O:23])OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCO[C:22](=[C:21](CCCCBr)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)([C:10](=O)[O:11]CC)[C:22](=[O:23])OCC.CC(C)[N-]C(C)C>>[H:20][C:10](=O)[C:21](=[C:22]([O-:23])OCC)CCCCBr.CC[O+:11].CC(C)[N-]C(C)C 10,11=10,20;20,21=21,22;22,23=23
4163

---

[H:35][C:15]([H:36])([H:37])[C:14]([H:33])([H:34])[O:13][C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[O:16][C:17]([H:38])([H:39])[C:18]([H:40])([H:41])[H:42])[C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[C:8]([H:29])([H:30])[C:9]([H:31])([H:32])[Br:10].[H:43][C:19]([H:44])([H:45])[C:20]([H:46])([C:21]([H:47])([H:48])[H:49])[N-:5][C:22]([H:50])([C:23]([H:51])([H:52])[H:53])[C:24]([H:54])([H:55])[H:56]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('43\tsigma\t19\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)OCC)[C:22](=[O:23])OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCO[C:22](=[C:21](CCCCBr)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C(C)[N-]C(C)C.[H:20][C:21](CCCCBr)(C(=O)OCC)[C:22](=[O:23])OCC>>[H:20][H:10].CCO[C:22](=[C:21](CCCCBr)C(=O)OCC)[O-:23].CC(C)[N-]C(C)[CH2+:11] 10,11=10,20;20,21=21,22;22,23=23
4163

---

[H:24][C:13]([H:25])([H:26])[C:12]([H:22])([H:23])[O:11]/[C:3](=[C:1](/[C:9](=[O:10])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19])\[C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[C:16]([H:31])([H:32])[C:4]([H:33])([H:34])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t3\t2; 2\tsp3\tNone\t2', '16\tsigma\t4\t2')
n_O > π_C=C > σ^*_C-Br CCO/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)OCC)/[O-:12]>>CCO[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)OCC.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCO/[C:11](=[C:10](\CC[CH2:20][CH2:21]Br)/C(=O)OCC)/[O-:12]>>CCO[C:11](=[O:12])[C:10]1(CC[CH2:20]1)C(=O)OCC.[CH2-:21]Br 10,11=10,20;12=11;20,21=21
4166

---

[H:24][C:13]([H:25])([H:26])[C:12]([H:22])([H:23])[O:11]/[C:3](=[C:1](/[C:9](=[O:10])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19])\[C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[C:16]([H:31])([H:32])[C:4]([H:33])([H:34])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsp2\tNone\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br CCO/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)OCC)/[O-:12]>>CCO[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)OCC.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > σ^*_C-Br CCO/C(=C(\CCC[CH2:20][Br:21])/C(=[O:10])OCC)/[O-]>>CCOC\1=[O+:10][CH2:20]CCC/C1=C(/[O-])\OCC.[Br-:21] 10=20;20,21=21
4166

---

[H:24][C:13]([H:25])([H:26])[C:12]([H:22])([H:23])[O:11]/[C:3](=[C:1](/[C:9](=[O:10])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19])\[C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[C:16]([H:31])([H:32])[C:4]([H:33])([H:34])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('15\tsigma\t14\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br CCO/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)OCC)/[O-:12]>>CCO[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)OCC.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_C-Br CCO/C(=C(\[CH2:11][CH2:10]C[CH2:20][Br:21])/C(=O)OCC)/[O-]>>CCO/C(=C(\[CH2+:11])/C(=O)OCC)/[O-].[CH2:10]1C[CH2:20]1.[Br-:21] 10,11=10,20;20,21=21
4166

---

[H:4][C:3]([H:13])([H:14])[C:1](=[O:2])[C:6]([H:15])([H:16])[H:17].[H:18][C:7]([H:19])([H:20])[C:8]([H:21])([C:9]([H:22])([H:23])[H:24])[N-:5][C:10]([H:25])([C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[H:31]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])C.CC(C)[N-:10]C(C)C>>[H-:23].CC(C)[N:10](C(C)C)[O:20][C:21](=[CH2:22])C 10=20;20,21=21,22;22,23=23
4172

---

[H:17][C:6]([H:18])([H:19])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:7]([H:20])([C:8]([H:21])([H:22])[H:23])[C:9]([H:24])([H:25])[H:26].[H:27][C:10]([H:28])([H:29])[C:11]([H:30])([C:12]([H:31])([H:32])[H:33])[N-:5][C:13]([H:34])([C:14]([H:35])([H:36])[H:37])[C:15]([H:38])([H:39])[H:40]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])C(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[CH:21]=[C:22](C(C)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])C(C)C.[CH3:10][CH:11](C)[N-]C(C)C>>[H:20][CH3:10].C[CH:21]=[C:22](C(C)C)[O-:23].C[CH+:11][N-]C(C)C 10,11=10,20;20,21=21,22;22,23=23
4178

---

[H:24][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:23])[H:22])[C:3]([H:4])([H:21])[C:1](=[O:2])[C:12]([H:27])([C:13]([H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])[H:26])[H:25].[H:34][C:15]([H:35])([H:36])[C:16]([H:37])([C:17]([H:38])([H:39])[H:40])[N-:5][C:18]([H:41])([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C:C CC(C)C(=O)C[c:20]1cccc[cH:21]1.CC(C)[N-:10]C(C)C>>CC(C)C(=O)C[c:20]1([cH-:21]cccc1)[N:10](C(C)C)C(C)C 10=20;20,21=21
4181

---

[H:24][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:23])[H:22])[C:3]([H:4])([H:21])[C:1](=[O:2])[C:12]([H:27])([C:13]([H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])[H:26])[H:25].[H:34][C:15]([H:35])([H:36])[C:16]([H:37])([C:17]([H:38])([H:39])[H:40])[N-:5][C:18]([H:41])([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '26\tsigma\t11\t2; 10\tpi\t9\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1CC(=O)C(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[cH-:23]=cc=c([c:21]=[cH:22])CC(=O)C(C)C 10=20;20,21=21,22;22,23=23
4181

---

[H:24][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:23])[H:22])[C:3]([H:4])([H:21])[C:1](=[O:2])[C:12]([H:27])([C:13]([H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])[H:26])[H:25].[H:34][C:15]([H:35])([H:36])[C:16]([H:37])([C:17]([H:38])([H:39])[H:40])[N-:5][C:18]([H:41])([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '34\tsigma\t15\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH2:21]C(C)[N-:10]C(C)C.CC(C)C(=O)Cc1ccccc1>>[H:20][N:10](C(C)C)C(C)[CH2-:21].CC(C)C(=O)Cc1ccccc1 10=20;20,21=21
4181

---

[H:24][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:23])[H:22])[C:3]([H:4])([H:21])[C:1](=[O:2])[C:12]([H:27])([C:13]([H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])[H:26])[H:25].[H:34][C:15]([H:35])([H:36])[C:16]([H:37])([C:17]([H:38])([H:39])[H:40])[N-:5][C:18]([H:41])([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](c1[cH:11][cH:10]ccc1)[C:22](=[O:23])C(C)C.CC(C)[N-]C(C)C>>[H:20][cH:10]1cccc([cH+:11]1)[CH:21]=[C:22](C(C)C)[O-:23].CC(C)[N-]C(C)C 10,11=10,20;20,21=21,22;22,23=23
4181

---

[H:24][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:23])[H:22])[C:3]([H:4])([H:21])[C:1](=[O:2])[C:12]([H:27])([C:13]([H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])[H:26])[H:25].[H:34][C:15]([H:35])([H:36])[C:16]([H:37])([C:17]([H:38])([H:39])[H:40])[N-:5][C:18]([H:41])([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-N > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.C[CH:10](C)[N-:11]C(C)C>>[H:20][CH:10](C)C.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23].CC(C)[N:11] 10,11=10,20;20,21=21,22;22,23=23
4181

---

[H:24][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:23])[H:22])[C:3]([H:4])([H:21])[C:1](=[O:2])[C:12]([H:27])([C:13]([H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])[H:26])[H:25].[H:34][C:15]([H:35])([H:36])[C:16]([H:37])([C:17]([H:38])([H:39])[H:40])[N-:5][C:18]([H:41])([C:19]([H:42])([H:43])[H:44])[C:20]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('27\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])[C:11]([H:10])(C)C.CC(C)[N-]C(C)C>>[H:20][H:10].CC(C)[N-]C(C)C.C[C+:11](C)[C:22](=[CH:21]c1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4181

---

[H:25][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:24])[H:23])[C:6]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:19])[H:20])[H:27])[H:26].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([C:15]([H:32])([H:33])[H:34])[N-:5][C:16]([H:35])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[H:41]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t6\t2; 7\tsigma\t8\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C:C [H:20][CH:21]([c:22]1cccc[cH:23]1)C(=O)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(=O)[CH:21]=[c:22]1[cH-:23]cccc1 10=20;20,21=21,22;22,23=23
4184

---

[H:25][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:24])[H:23])[C:6]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:19])[H:20])[H:27])[H:26].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([C:15]([H:32])([H:33])[H:34])[N-:5][C:16]([H:35])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[H:41]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '31\tsigma\t14\t2; 13\tsigma\t28\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-H [H:23][CH2:22][C:21]([H:20])(C)[N-:10]C(C)C.CC(=O)Cc1ccccc1>>[H-:23].[H:20][N:10](C(C)C)[C:21](=[CH2:22])C.CC(=O)Cc1ccccc1 10=20;20,21=21,22;22,23=23
4184

---

[H:25][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:24])[H:23])[C:6]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:19])[H:20])[H:27])[H:26].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([C:15]([H:32])([H:33])[H:34])[N-:5][C:16]([H:35])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[H:41]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C[c:10]1cccc[cH:11]1.CC(C)[N-]C(C)C>>[H:20][c:10]1(cccc[cH+:11]1)C[C:22](=[CH2:21])[O-:23].CC(C)[N-]C(C)C 10,11=10,20;20,21=21,22;22,23=23
4184

---

[H:25][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:24])[H:23])[C:6]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:19])[H:20])[H:27])[H:26].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([C:15]([H:32])([H:33])[H:34])[N-:5][C:16]([H:35])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[H:41]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])Cc1cc[cH:11][cH:10]c1.CC(C)[N-]C(C)C>>[H:20][cH:10]1cc(cc[cH+:11]1)C[C:22](=[CH2:21])[O-:23].CC(C)[N-]C(C)C 10,11=10,20;20,21=21,22;22,23=23
4184

---

[H:4][C:3]([H:13])([H:14])[C:1](=[O:2])[Cl:6].[H:15][C:7]([H:16])([H:17])[C:8]([H:18])([C:9]([H:19])([H:20])[H:21])[N-:5][C:10]([H:22])([C:11]([H:23])([H:24])[H:25])[C:12]([H:26])([H:27])[H:28]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])Cl.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2:21]=[C:22]([O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])Cl.[CH3:11][CH:10](C)[N-]C(C)C>>[H:20][CH:10](C)[N-]C(C)C.[CH3+:11].[CH2:21]=[C:22]([O-:23])Cl 10,11=10,20;20,21=21,22;22,23=23
4187

---

[H:4][C:3]([H:13])([H:14])[C:1](=[O:2])[Cl:6].[H:10015][C:10007]([H:10016])([H:10017])[C:10008]([H:10018])([C:10009]([H:10019])([H:10020])[H:10021])[N-:10005][C:10010]([H:10022])([C:10011]([H:10023])([H:10024])[H:10025])[C:10012]([H:10026])([H:10027])[H:10028].[H:15][C:7]([H:16])([H:17])[C:8]([H:18])([C:9]([H:19])([H:20])[H:21])[N-:5][C:10]([H:22])([C:11]([H:23])([H:24])[H:25])[C:12]([H:26])([H:27])[H:28]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10008\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])Cl.CC(C)[N-]C(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(C)[N-]C(C)C.[CH2:21]=[C:22]([O-:23])Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_N-C C[CH:21](C)[N-:20]C(C)C.CC(C)[N-:10]C(C)C.CC(=O)Cl>>C[CH-:21]C.CC(C)[N-:20][N:10](C(C)C)C(C)C.CC(=O)Cl 10=20;20,21=21
4188

---

[H:5][C:4](=[C:1]([O-:2])[Cl:3])[H:6]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C=[C:20]([O-:10])[Cl:21]>>C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH:10]=[C:20]([O-])[Cl:21]>>[H+:11].[CH:10]#[C:20][O-].[Cl-:21] 10,11=10,20;20,21=21
4190

---

[H:10005][C:10004](=[C:10001]([O-:10002])[Cl:10003])[H:10006].[H:5][C:4](=[C:1]([O-:2])[Cl:3])[H:6]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-Cl C=C([O-])Cl.C=[C:20]([O-:10])[Cl:21]>>C=[C:20]=[O:10].C=C([O-])Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_O-C C=[C:21]([O-:20])Cl.C=C([O-:10])Cl>>C=[C-:21]Cl.C=C([O:10][O-:20])Cl 10=20;20,21=21
4191

---

[H:10005][C:10004](=[C:10001]([O-:10002])[Cl:10003])[H:10006].[H:5][C:4](=[C:1]([O-:2])[Cl:3])[H:6]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C=C([O-])Cl.C=[C:20]([O-:10])[Cl:21]>>C=[C:20]=[O:10].C=C([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-O > σ^*_C-Cl C=[C:10]([O-:11])Cl.C=[C:20]([O-])[Cl:21]>>C=[C:20]([C:10](=C)Cl)[O-].[O:11].[Cl-:21] 10,11=10,20;20,21=21
4192

---

[H:4][C:3]([H:14])([H:15])[C:1](=[O:2])[O:6][C:7]([H:16])([H:17])[H:18].[H:19][C:8]([H:20])([H:21])[C:9]([H:22])([C:10]([H:23])([H:24])[H:25])[N-:5][C:11]([H:26])([C:12]([H:27])([H:28])[H:29])[C:13]([H:30])([H:31])[H:32]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OC.[CH3:10][CH:11](C)[N-]C(C)C>>[H:20][CH3:10].C[CH+:11][N-]C(C)C.CO[C:22](=[CH2:21])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4193

---

[H:4][C:3]([H:14])([H:15])[C:1](=[O:2])[O:6][C:7]([H:16])([H:17])[H:18].[H:19][C:8]([H:20])([H:21])[C:9]([H:22])([C:10]([H:23])([H:24])[H:25])[N-:5][C:11]([H:26])([C:12]([H:27])([H:28])[H:29])[C:13]([H:30])([H:31])[H:32]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OC.[CH3:11][CH:10](C)[N-]C(C)C>>[H:20][CH:10](C)[N-]C(C)C.[CH3+:11].CO[C:22](=[CH2:21])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4193

---

[H:4][C:3]([H:14])([H:15])[C:1](=[O:2])[O:6][C:7]([H:16])([H:17])[H:18].[H:10019][C:10008]([H:10020])([H:10021])[C:10009]([H:10022])([C:10010]([H:10023])([H:10024])[H:10025])[N-:10005][C:10011]([H:10026])([C:10012]([H:10027])([H:10028])[H:10029])[C:10013]([H:10030])([H:10031])[H:10032].[H:19][C:8]([H:20])([H:21])[C:9]([H:22])([C:10]([H:23])([H:24])[H:25])[N-:5][C:11]([H:26])([C:12]([H:27])([H:28])[H:29])[C:13]([H:30])([H:31])[H:32]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10026\tsigma\t10011\t2; 10005\tsigma\t10009\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OC.CC(C)[N-]C(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(C)[N-]C(C)C.CO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_N-C [H:20][C:21](C)(C)[N-:22][CH:23](C)C.CC(C)[N-:10]C(C)C.CC(=O)OC>>[H:20][N:10](C(C)C)C(C)C.C[CH-:23]C.C[C:21](=[N-:22])C.CC(=O)OC 10=20;20,21=21,22;22,23=23
4194

---

[H:4][C:3]([H:15])([H:16])[C:1](=[O:2])[N:6]([C:7]([H:17])([H:18])[H:19])[C:8]([H:20])([H:21])[H:22].[H:23][C:9]([H:24])([H:25])[C:10]([H:26])([C:11]([H:27])([H:28])[H:29])[N-:5][C:12]([H:30])([C:13]([H:31])([H:32])[H:33])[C:14]([H:34])([H:35])[H:36]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])N(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C [CH3:20][CH:21](C)[N-:10]C(C)C.CC(=O)N(C)C>>C[CH-:21][N:10]([CH3:20])C(C)C.CC(=O)N(C)C 10=20;20,21=21
4196

---

[H:17]/[C:6](=[C:7](/[H:18])\[C:8]([H:19])([H:20])[H:21])/[C:1](=[O:2])[C:3]([H:4])([H:15])[H:16].[H:22][C:9]([H:23])([H:24])[C:10]([H:25])([C:11]([H:26])([H:27])[H:28])[N-:5][C:12]([H:29])([C:13]([H:30])([H:31])[H:32])[C:14]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])/C=C/C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C=C/[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C=O C/C=C/[C:20](=[O:21])C.CC(C)[N-:10]C(C)C>>C/C=C/[C:20](C)([N:10](C(C)C)C(C)C)[O-:21] 10=20;20,21=21
4199

---

[H:17]/[C:6](=[C:7](/[H:18])\[C:8]([H:19])([H:20])[H:21])/[C:1](=[O:2])[C:3]([H:4])([H:15])[H:16].[H:22][C:9]([H:23])([H:24])[C:10]([H:25])([C:11]([H:26])([H:27])[H:28])[N-:5][C:12]([H:29])([C:13]([H:30])([H:31])[H:32])[C:14]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t17\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])/C=C/C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C=C/[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21]/[C:20](=C\C)/C(=O)C.CC(C)[N-:10]C(C)C>>[H-:21].C/C=[C:20](/C(=O)C)\[N:10](C(C)C)C(C)C 10=20;20,21=21
4199

---

[H:17]/[C:6](=[C:7](/[H:18])\[C:8]([H:19])([H:20])[H:21])/[C:1](=[O:2])[C:3]([H:4])([H:15])[H:16].[H:22][C:9]([H:23])([H:24])[C:10]([H:25])([C:11]([H:26])([H:27])[H:28])[N-:5][C:12]([H:29])([C:13]([H:30])([H:31])[H:32])[C:14]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])/C=C/C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C=C/[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C C/C=C/C(=O)C.[CH3:20][CH:21](C)[N-:10]C(C)C>>C[CH-:21][N:10]([CH3:20])C(C)C.C/C=C/C(=O)C 10=20;20,21=21
4199

---

[H:17]/[C:6](=[C:7](/[H:18])\[C:8]([H:19])([H:20])[H:21])/[C:1](=[O:2])[C:3]([H:4])([H:15])[H:16].[H:22][C:9]([H:23])([H:24])[C:10]([H:25])([C:11]([H:26])([H:27])[H:28])[N-:5][C:12]([H:29])([C:13]([H:30])([H:31])[H:32])[C:14]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])/C=C/C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C=C/[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_N-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])/C=C/C.C[CH:11](C)[N-:10]C(C)C>>[H:20][N-:10]C(C)C.C/C=C/[C:22](=[CH2:21])[O-:23].C[CH+:11]C 10,11=10,20;20,21=21,22;22,23=23
4199

---

[H:10017]/[C:10006](=[C:10007](/[H:10018])\[C:10008]([H:10019])([H:10020])[H:10021])/[C:10001](=[O:10002])[C:10003]([H:10004])([H:10015])[H:10016].[H:17]/[C:6](=[C:7](/[H:18])\[C:8]([H:19])([H:20])[H:21])/[C:1](=[O:2])[C:3]([H:4])([H:15])[H:16].[H:22][C:9]([H:23])([H:24])[C:10]([H:25])([C:11]([H:26])([H:27])[H:28])[N-:5][C:12]([H:29])([C:13]([H:30])([H:31])[H:32])[C:14]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])/C=C/C.C/C=C/C(=O)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C=C/C(=O)C.C/C=C/[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])/C=C/C.C/C=C/[C:11](=O)[CH3:10].CC(C)[N-]C(C)C>>[H:20][CH3:10].C/C=C/[C+:11]=O.C/C=C/[C:22](=[CH2:21])[O-:23].CC(C)[N-]C(C)C 10,11=10,20;20,21=21,22;22,23=23
4201

---

[H:14][C:1]([H:15])([H:16])[C:3]([H:4])([H:13])[C:2]#[N:6].[H:17][C:7]([H:18])([H:19])[C:8]([H:20])([C:9]([H:21])([H:22])[H:23])[N-:5][C:10]([H:24])([C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[H:30]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '20\tsigma\t8\t2; 7\tsigma\t17\t2')
n_N > σ^*_H-C [H:20][CH:21](C)C#N.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[CH-:21]C#N 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][CH2:22][C:21]([H:20])(C)[N-:10]C(C)C.CCC#N>>[H-:23].[H:20][N:10](C(C)C)[C:21](=[CH2:22])C.CCC#N 10=20;20,21=21,22;22,23=23
4202

---

[H:14][C:1]([H:15])([H:16])[C:3]([H:4])([H:13])[C:2]#[N:6].[H:17][C:7]([H:18])([H:19])[C:8]([H:20])([C:9]([H:21])([H:22])[H:23])[N-:5][C:10]([H:24])([C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[H:30]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('6\tpi\t2\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-C [H:20][CH:21](C)C#N.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[CH-:21]C#N 10=20;20,21=21
π_N#C > σ^*_H-C [H:20][CH:21](C)[C:11]#[N:10].CC(C)[N-]C(C)C>>[H:20][N:10]=[C+:11][CH-:21]C.CC(C)[N-]C(C)C 10,11=10,20;20,21=21
4202

---

[H:10015][C:10001]([H:10016])([H:10017])[C:10003]([H:10004])([H:10014])[N+:10002](=[O:10006])[O-:10007].[H:15][C:1]([H:16])([H:17])[C:3]([H:4])([H:14])[N+:2](=[O:6])[O-:7].[H:18][C:8]([H:19])([H:20])[C:9]([H:21])([C:10]([H:22])([H:23])[H:24])[N-:5][C:11]([H:25])([C:12]([H:26])([H:27])[H:28])[C:13]([H:29])([H:30])[H:31]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-C [H:20][CH:21](C)[N+](=O)[O-].CC[N+](=O)[O-].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[N+](=O)[O-].C[CH-:21][N+](=O)[O-] 10=20;20,21=21
σ_C-H > σ^*_H-C [H:11][CH:10](C)[N+](=O)[O-].[H:20][CH:21](C)[N+](=O)[O-].CC(C)[N-]C(C)C>>[H+:11].[H:20][CH:10](C)[N+](=O)[O-].C[CH-:21][N+](=O)[O-].CC(C)[N-]C(C)C 10,11=10,20;20,21=21
4207

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:8]([H:23])([H:24])[C:6](=[O:7])[C:3]([H:4])([H:22])[C:1](=[O:2])[C:15]([H:30])([H:31])[H:32])[H:29])[H:28].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC(C)[N-:10]C(C)C.C[C:21](=O)[CH2:20]C(=O)Cc1ccccc1>>C[C-:21]=O.CC(C)[N:10]([CH2:20]C(=O)Cc1ccccc1)C(C)C 10=20;20,21=21
4208

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:8]([H:23])([H:24])[C:6](=[O:7])[C:3]([H:4])([H:22])[C:1](=[O:2])[C:15]([H:30])([H:31])[H:32])[H:29])[H:28].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t1\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_O=C > σ^*_C-C CC(C)[N-:10]C(C)C.C[C:23](=O)[CH2:22][C:21](=[O:20])Cc1ccccc1>>C[C-:23]=O.CC(C)[N:10](C(C)C)[O:20][C:21](=[CH2:22])Cc1ccccc1 10=20;20,21=21,22;22,23=23
4208

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:8]([H:23])([H:24])[C:6](=[O:7])[C:3]([H:4])([H:22])[C:1](=[O:2])[C:15]([H:30])([H:31])[H:32])[H:29])[H:28].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t10\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][c:21]1ccccc1CC(=O)CC(=O)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(=O)CC(=O)Cc1cccc[c-:21]1 10=20;20,21=21
4208

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:8]([H:23])([H:24])[C:6](=[O:7])[C:3]([H:4])([H:22])[C:1](=[O:2])[C:15]([H:30])([H:31])[H:32])[H:29])[H:28].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsp2\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=[O:10])Cc1ccccc1.CC(C)[N-]C(C)C>>[H:20][O+:10]=C(Cc1ccccc1)[CH:21]=[C:22](C)[O-:23].CC(C)[N-]C(C)C 10=20;20,21=21,22;22,23=23
4208

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:8]([H:23])([H:24])[C:6](=[O:7])[C:3]([H:4])([H:22])[C:1](=[O:2])[C:15]([H:30])([H:31])[H:32])[H:29])[H:28].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2; 8\tsigma\t23\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12](c1ccccc1)[C:11](=[O:10])[CH:21]([H:20])[C:22](=[O:23])C.CC(C)[N-]C(C)C>>[H+:13].[H:20][O:10][C:11](=[CH:12]c1ccccc1)[CH:21]=[C:22](C)[O-:23].CC(C)[N-]C(C)C 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4208

---

[H:30][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:29])[H:28])[C:9]([H:26])([H:27])[C:1](=[O:2])[C:3]([H:4])([H:22])[C:6](=[O:7])[C:8]([H:23])([H:24])[H:25])[H:32])[H:31].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t23\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH2:10]C(=O)[CH:21]([H:20])[C:22](=[O:23])Cc1ccccc1.CC(C)[N-]C(C)C>>[H+:11].[H:20][CH2:10]C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].CC(C)[N-]C(C)C 10,11=10,20;20,21=21,22;22,23=23
4211

---

[H:30][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:29])[H:28])[C:9]([H:26])([H:27])[C:1](=[O:2])[C:3]([H:4])([H:22])[C:6](=[O:7])[C:8]([H:23])([H:24])[H:25])[H:32])[H:31].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tpi\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])C[c:10]1[cH:11]cccc1.CC(C)[N-]C(C)C>>[H:20][c:10](=cc=cc=[cH+:11])C[C:22](=[CH:21]C(=O)C)[O-:23].CC(C)[N-]C(C)C 10,11=10,20;20,21=21,22;22,23=23
4211

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:8]([H:23])([H:24])[C:6](=[O:7])[C:3]([H:4])([H:22])[C:1](=[O:2])[C:15]([H:30])([H:31])[H:32])[H:29])[H:28].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t1\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC(C)[N-:10]C(C)C.[CH3:20][C:21](=O)CC(=O)Cc1ccccc1>>CC(C)[N:10]([CH3:20])C(C)C.c1ccc(cc1)CC(=O)C[C-:21]=O 10=20;20,21=21
4213

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:8]([H:23])([H:24])[C:6](=[O:7])[C:3]([H:4])([H:22])[C:1](=[O:2])[C:15]([H:30])([H:31])[H:32])[H:29])[H:28].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '37\tsigma\t18\t2; 17\tsigma\t16\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH:22]([CH3:23])[N-:10]C(C)C.CC(=O)CC(=O)Cc1ccccc1>>[H:20][N:10]([CH:22]=[CH2:21])C(C)C.[CH3-:23].CC(=O)CC(=O)Cc1ccccc1 10=20;20,21=21,22;22,23=23
4213

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:8]([H:23])([H:24])[C:6](=[O:7])[C:3]([H:4])([H:22])[C:1](=[O:2])[C:15]([H:30])([H:31])[H:32])[H:29])[H:28].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t10\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][c:21]1ccccc1CC(=O)CC(=O)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(=O)CC(=O)Cc1cccc[c-:21]1 10=20;20,21=21
4213

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:8]([H:23])([H:24])[C:6](=[O:7])[C:3]([H:4])([H:22])[C:1](=[O:2])[C:15]([H:30])([H:31])[H:32])[H:29])[H:28].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('26\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1cccc(c1)CC(=O)[CH:21]([H:20])[C:22](=[O:23])C.CC(C)[N-]C(C)C>>[H:10][H:20].CC(C)[N-]C(C)C.C[C:22](=[CH:21]C(=O)Cc1ccc[c+:11]c1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4213

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:8]([H:23])([H:24])[C:6](=[O:7])[C:3]([H:4])([H:22])[C:1](=[O:2])[C:15]([H:30])([H:31])[H:32])[H:29])[H:28].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('33\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C(C)[N-]C(C)C.[H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1>>[H:20][H:10].CC(C)[N-]C(C)[CH2+:11].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4213

---

[H:10027][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10026])[H:10025])[C:10008]([H:10023])([H:10024])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10022])[C:10001](=[O:10002])[C:10015]([H:10030])([H:10031])[H:10032])[H:10029])[H:10028].[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:8]([H:23])([H:24])[C:6](=[O:7])[C:3]([H:4])([H:22])[C:1](=[O:2])[C:15]([H:30])([H:31])[H:32])[H:29])[H:28].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC(C)[N-:10]C(C)C.CC(=O)CC(=O)Cc1ccccc1>>[H:20][N:10](C(C)C)C(C)C.CC(=O)CC(=O)Cc1ccccc1.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC(C)[N-]C(C)C.C[C:13](=O)[CH2:12][C:11](=[O:10])Cc1ccccc1>>[H:20][O:10][C:11](=[CH2:12])Cc1ccccc1.C[C+:13]=O.CC(C)[N-]C(C)C.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4215

---

[H:30][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:29])[H:28])[C:9]([H:26])([H:27])[C:1](=[O:2])[C:3]([H:4])([H:22])[C:6](=[O:7])[C:8]([H:23])([H:24])[H:25])[H:32])[H:31].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tpi\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
π_C=O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:10](=[O:11])C)[C:22](=[O:23])Cc1ccccc1.CC(C)[N-]C(C)C>>[H:20][C:10](C)([CH:21]=[C:22](Cc1ccccc1)[O-:23])[O+:11].CC(C)[N-]C(C)C 10,11=10,20;20,21=21,22;22,23=23
4216

---

[H:30][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:29])[H:28])[C:9]([H:26])([H:27])[C:1](=[O:2])[C:3]([H:4])([H:22])[C:6](=[O:7])[C:8]([H:23])([H:24])[H:25])[H:32])[H:31].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tpi\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])C[c:11]1[cH:10]cccc1.CC(C)[N-]C(C)C>>[H:20][cH:10]=cc=cc=[c+:11]C[C:22](=[CH:21]C(=O)C)[O-:23].CC(C)[N-]C(C)C 10,11=10,20;20,21=21,22;22,23=23
4216

---

[H:10030][c:10013]1[c:10014]([c:10015]([c:10010]([c:10011]([c:10012]1[H:10029])[H:10028])[C:10009]([H:10026])([H:10027])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10022])[C:10006](=[O:10007])[C:10008]([H:10023])([H:10024])[H:10025])[H:10032])[H:10031].[H:30][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:29])[H:28])[C:9]([H:26])([H:27])[C:1](=[O:2])[C:3]([H:4])([H:22])[C:6](=[O:7])[C:8]([H:23])([H:24])[H:25])[H:32])[H:31].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC(C)[N-:10]C(C)C.CC(=O)CC(=O)Cc1ccccc1>>[H:20][N:10](C(C)C)C(C)C.CC(=O)CC(=O)Cc1ccccc1.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC(C)[N-]C(C)C.C[C:13](=O)[CH2:12][C:11](=[O:10])Cc1ccccc1>>[H:20][O:10][C:11](=[CH2:12])Cc1ccccc1.C[C+:13]=O.CC(C)[N-]C(C)C.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4217

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:22])[C:6](=[O:7])[Cl:8])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t9\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)Cl.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)[CH:21]=[C:22](CC(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
4218

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:22])[C:6](=[O:7])[Cl:8])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tpi\t11\t2; 10\tpi\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C[c:12]1[cH:13]cc[cH:10][cH:11]1)C(=O)Cl.CC(C)[N-]C(C)C>>[H:20][cH:10]=cc=[cH+:13].[cH:11]=[c:12]C[C:22](=[CH:21]C(=O)Cl)[O-:23].CC(C)[N-]C(C)C 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4218

---

[H:10027][c:10013]1[c:10014]([c:10015]([c:10010]([c:10011]([c:10012]1[H:10026])[H:10025])[C:10009]([H:10023])([H:10024])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10022])[C:10006](=[O:10007])[Cl:10008])[H:10029])[H:10028].[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:22])[C:6](=[O:7])[Cl:8])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.CC(C)[N-:10]C(C)C.c1ccc(cc1)CC(=O)CC(=O)Cl>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)CC(=O)CC(=O)Cl.c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.CC(C)[N-]C(C)C.c1ccc(cc1)C[C:13](=O)[CH2:12][C:11](=[O:10])Cl>>[H:20][O:10][C:11](=[CH2:12])Cl.CC(C)[N-]C(C)C.c1ccc(cc1)C[C+:13]=O.c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4220

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:8]([H:23])([H:24])[C:6](=[O:7])[C:3]([H:4])([H:22])[C:1](=[O:2])[Cl:15])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tpi\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])Cl 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C[c:10]1[cH:11]cccc1)[C:22](=[O:23])Cl.CC(C)[N-]C(C)C>>[H:20][c:10](=cc=cc=[cH+:11])CC(=O)[CH:21]=[C:22]([O-:23])Cl.CC(C)[N-]C(C)C 10,11=10,20;20,21=21,22;22,23=23
4221

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:8]([H:23])([H:24])[C:6](=[O:7])[C:3]([H:4])([H:22])[C:1](=[O:2])[Cl:15])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1cc[cH:11][cH:10]c1)[C:22](=[O:23])Cl.CC(C)[N-]C(C)C>>[H:20][cH:10]1cc(cc[cH+:11]1)CC(=O)[CH:21]=[C:22]([O-:23])Cl.CC(C)[N-]C(C)C 10,11=10,20;20,21=21,22;22,23=23
4221

---

[H:10027][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10026])[H:10025])[C:10008]([H:10023])([H:10024])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10022])[C:10001](=[O:10002])[Cl:10015])[H:10029])[H:10028].[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:8]([H:23])([H:24])[C:6](=[O:7])[C:3]([H:4])([H:22])[C:1](=[O:2])[Cl:15])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.CC(C)[N-:10]C(C)C.c1ccc(cc1)CC(=O)CC(=O)Cl>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)CC(=O)CC(=O)Cl.c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.CC(C)[N-]C(C)C.c1ccc(cc1)C[C:11](=[O:10])[CH2:12][C:13](=O)Cl>>[H:20][O:10][C:11](=[CH2:12])Cc1ccccc1.CC(C)[N-]C(C)C.c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])Cl.[C+:13](=O)Cl 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4222

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:22])[C:6](=[O:7])[Cl:8])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH:21](C(=O)Cc1ccccc1)C(=O)Cl.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)CC(=O)[CH-:21]C(=O)Cl 10=20;20,21=21
4223

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:22])[C:6](=[O:7])[Cl:8])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t9\t2; 1\tsigma\t3\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21](c1ccccc1)[C:22](=O)[CH2:23]C(=O)Cl.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2-:23]C(=O)Cl.c1ccc(cc1)[CH:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
4223

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:22])[C:6](=[O:7])[Cl:8])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
σ_Cl-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[C:11](=O)[Cl:10].CC(C)[N-]C(C)C>>[H:20][Cl:10].CC(C)[N-]C(C)C.c1ccc(cc1)C[C:22](=[CH:21][C+:11]=O)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4223

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:22])[C:6](=[O:7])[Cl:8])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('23\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](c1ccccc1)[C:22](=[O:23])[CH:21]([H:20])C(=O)Cl.CC(C)[N-]C(C)C>>[H:10][H:20].CC(C)[N-]C(C)C.c1ccc(cc1)[CH+:11][C:22](=[CH:21]C(=O)Cl)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4223

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:8]([H:23])([H:24])[C:6](=[O:7])[C:3]([H:4])([H:22])[C:1](=[O:2])[Cl:15])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)[CH2:11][c:10]1ccccc1)[C:22](=[O:23])Cl.CC(C)[N-]C(C)C>>[H:20][c:10]1ccccc1.CC(C)[N-]C(C)C.[CH2+:11]C(=O)[CH:21]=[C:22]([O-:23])Cl 10,11=10,20;20,21=21,22;22,23=23
4226

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:8]([H:23])([H:24])[C:6](=[O:7])[C:3]([H:4])([H:22])[C:1](=[O:2])[Cl:15])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('23\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](c1ccccc1)C(=O)[CH:21]([H:20])[C:22](=[O:23])Cl.CC(C)[N-]C(C)C>>[H:10][H:20].CC(C)[N-]C(C)C.c1ccc(cc1)[CH+:11]C(=O)[CH:21]=[C:22]([O-:23])Cl 10,11=10,20;20,21=21,22;22,23=23
4226

---

[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:8]([H:23])([H:24])[C:6](=[O:7])[C:3]([H:4])([H:22])[C:1](=[O:2])[Cl:15])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('27\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1ccc(cc1)CC(=O)[CH:21]([H:20])[C:22](=[O:23])Cl.CC(C)[N-]C(C)C>>[H:10][H:20].CC(C)[N-]C(C)C.c1cc(cc[c+:11]1)CC(=O)[CH:21]=[C:22]([O-:23])Cl 10,11=10,20;20,21=21,22;22,23=23
4226

---

[H:10027][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10026])[H:10025])[C:10008]([H:10023])([H:10024])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10022])[C:10001](=[O:10002])[Cl:10015])[H:10029])[H:10028].[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:8]([H:23])([H:24])[C:6](=[O:7])[C:3]([H:4])([H:22])[C:1](=[O:2])[Cl:15])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.CC(C)[N-:10]C(C)C.c1ccc(cc1)CC(=O)CC(=O)Cl>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)CC(=O)CC(=O)Cl.c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.CC(C)[N-]C(C)C.c1ccc(cc1)C[C:13](=O)[CH2:12][C:11](=[O:10])Cl>>[H:20][O:10][C:11](=[CH2:12])Cl.CC(C)[N-]C(C)C.c1ccc(cc1)C[C+:13]=O.c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])Cl 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4227

---

[H:10027][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10026])[H:10025])[C:10008]([H:10023])([H:10024])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10022])[C:10001](=[O:10002])[Cl:10015])[H:10029])[H:10028].[H:27][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:26])[H:25])[C:8]([H:23])([H:24])[C:6](=[O:7])[C:3]([H:4])([H:22])[C:1](=[O:2])[Cl:15])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.CC(C)[N-:10]C(C)C.c1ccc(cc1)CC(=O)CC(=O)Cl>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)CC(=O)CC(=O)Cl.c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12]([C:11](=[O:10])Cc1ccccc1)C(=O)Cl.[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.CC(C)[N-]C(C)C>>[H+:13].[H:20][O:10][C:11](=[CH:12]C(=O)Cl)Cc1ccccc1.CC(C)[N-]C(C)C.c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])Cl 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4227

---

[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t14\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1)CC(=O)/C=C(\[O-:10])/Cl>>[H-:21].c1c[c:20]2ccc1CC(=O)/C=C(\[O:10]2)/Cl 10=20;20,21=21
4228

---

[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t4\t2; 5\tpi\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-Cl [cH:11]1[cH:10]cc([cH:13][cH:12]1)CC(=O)/C=[C:20](\[O-])/[Cl:21]>>[cH:11]=[cH:12].[cH+:13]=c1c[cH:10][C:20](=CC(=O)C1)[O-].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
4228

---

[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t19\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH:10](c1ccccc1)C(=O)/C=[C:20](\[O-])/[Cl:21]>>[H+:11].c1ccc(cc1)[CH:10]2[C:20](=CC2=O)[O-].[Cl-:21] 10,11=10,20;20,21=21
4228

---

[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tpi\t11\t2; 10\tsigma\t19\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-Cl [H:13][CH:12](c1ccccc1)[C:11](=[O:10])/C=[C:20](\[O-])/[Cl:21]>>[H+:13].c1ccc(cc1)[CH:12]=[C:11]2C=[C:20]([O:10]2)[O-].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
4228

---

[H:26][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:25])[H:24])[C:3]([H:4])([H:23])[C:1](=[O:2])[C:12]([H:29])([H:30])[C:13](=[O:14])[O-:15])[H:28])[H:27].[H:31][C:16]([H:32])([H:33])[C:17]([H:34])([C:18]([H:35])([H:36])[H:37])[N-:5][C:19]([H:38])([C:20]([H:39])([H:40])[H:41])[C:21]([H:42])([H:43])[H:44].[Na+:22]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-].CC(C)[N-:10]C(C)C.[Na+]>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)[CH:21]=[C:22](CC(=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC(C)[N-:10]C(C)C.c1cc[c:20](cc1)[CH2:21]C(=O)CC(=O)[O-].[Na+]>>CC(C)[N:10]([c:20]1ccccc1)C(C)C.[CH2-:21]C(=O)CC(=O)[O-].[Na+] 10=20;20,21=21
4231

---

[H:26][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:25])[H:24])[C:3]([H:4])([H:23])[C:1](=[O:2])[C:12]([H:29])([H:30])[C:13](=[O:14])[O-:15])[H:28])[H:27].[H:31][C:16]([H:32])([H:33])[C:17]([H:34])([C:18]([H:35])([H:36])[H:37])[N-:5][C:19]([H:38])([C:20]([H:39])([H:40])[H:41])[C:21]([H:42])([H:43])[H:44].[Na+:22]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-].CC(C)[N-:10]C(C)C.[Na+]>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)[CH:21]=[C:22](CC(=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C:C CC(C)[N-:10]C(C)C.[cH:20]1ccc(c[cH:21]1)CC(=O)CC(=O)[O-].[Na+]>>CC(C)[N:10]([cH:20]1[cH-:21]cc(cc1)CC(=O)CC(=O)[O-])C(C)C.[Na+] 10=20;20,21=21
4231

---

[H:26][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:25])[H:24])[C:3]([H:4])([H:23])[C:1](=[O:2])[C:12]([H:29])([H:30])[C:13](=[O:14])[O-:15])[H:28])[H:27].[H:31][C:16]([H:32])([H:33])[C:17]([H:34])([C:18]([H:35])([H:36])[H:37])[N-:5][C:19]([H:38])([C:20]([H:39])([H:40])[H:41])[C:21]([H:42])([H:43])[H:44].[Na+:22]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tpi\t9\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-].CC(C)[N-:10]C(C)C.[Na+]>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)[CH:21]=[C:22](CC(=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_N > π^*_C-C CC(C)[N-:10]C(C)C.[cH:21]1[cH:20]cc(cc1)CC(=O)CC(=O)[O-].[Na+]>>[cH-:21]=cc=c(c=[cH:20][N:10](C(C)C)C(C)C)CC(=O)CC(=O)[O-].[Na+] 10=20;20,21=21
4231

---

[H:26][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:25])[H:24])[C:3]([H:4])([H:23])[C:1](=[O:2])[C:12]([H:29])([H:30])[C:13](=[O:14])[O-:15])[H:28])[H:27].[H:31][C:16]([H:32])([H:33])[C:17]([H:34])([C:18]([H:35])([H:36])[H:37])[N-:5][C:19]([H:38])([C:20]([H:39])([H:40])[H:41])[C:21]([H:42])([H:43])[H:44].[Na+:22]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t10\t2; 11\tpi\t6\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-].CC(C)[N-:10]C(C)C.[Na+]>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)[CH:21]=[C:22](CC(=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[c:23]([cH:22]1)CC(=O)CC(=O)[O-].CC(C)[N-:10]C(C)C.[Na+]>>[H:20][N:10](C(C)C)C(C)C.[cH:22]=[c:21]c=cc=[c-:23]CC(=O)CC(=O)[O-].[Na+] 10=20;20,21=21,22;22,23=23
4231

---

[H:26][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:25])[H:24])[C:3]([H:4])([H:23])[C:1](=[O:2])[C:12]([H:29])([H:30])[C:13](=[O:14])[O-:15])[H:28])[H:27].[H:31][C:16]([H:32])([H:33])[C:17]([H:34])([C:18]([H:35])([H:36])[H:37])[N-:5][C:19]([H:38])([C:20]([H:39])([H:40])[H:41])[C:21]([H:42])([H:43])[H:44].[Na+:22]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t17\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-].CC(C)[N-:10]C(C)C.[Na+]>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)[CH:21]=[C:22](CC(=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C [CH3:20][CH:21](C)[N-:10]C(C)C.c1ccc(cc1)CC(=O)CC(=O)[O-].[Na+]>>C[CH-:21][N:10]([CH3:20])C(C)C.c1ccc(cc1)CC(=O)CC(=O)[O-].[Na+] 10=20;20,21=21
4231

---

[H:26][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:25])[H:24])[C:3]([H:4])([H:23])[C:1](=[O:2])[C:12]([H:29])([H:30])[C:13](=[O:14])[O-:15])[H:28])[H:27].[H:31][C:16]([H:32])([H:33])[C:17]([H:34])([C:18]([H:35])([H:36])[H:37])[N-:5][C:19]([H:38])([C:20]([H:39])([H:40])[H:41])[C:21]([H:42])([H:43])[H:44].[Na+:22]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tpi\t6\t2; 7\tsigma\t24\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-].CC(C)[N-:10]C(C)C.[Na+]>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)[CH:21]=[C:22](CC(=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > π_C-C > σ^*_H-C > π^*_C=O [H:13][c:12]1ccc[cH:10][c:11]1[CH:21]([H:20])[C:22](=[O:23])CC(=O)[O-].CC(C)[N-]C(C)C.[Na+]>>[H+:13].[H:20][cH:10]=cc=c[c:12]=[c:11][CH:21]=[C:22](CC(=O)[O-])[O-:23].CC(C)[N-]C(C)C.[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4231

---

[H:26][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:25])[H:24])[C:3]([H:4])([H:23])[C:1](=[O:2])[C:12]([H:29])([H:30])[C:13](=[O:14])[O-:15])[H:28])[H:27].[H:31][C:16]([H:32])([H:33])[C:17]([H:34])([C:18]([H:35])([H:36])[H:37])[N-:5][C:19]([H:38])([C:20]([H:39])([H:40])[H:41])[C:21]([H:42])([H:43])[H:44].[Na+:22]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tpi\t13\t2; 12\tsigma\t29\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-].CC(C)[N-:10]C(C)C.[Na+]>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)[CH:21]=[C:22](CC(=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])[CH:12]([H:13])[C:11](=[O:10])[O-].CC(C)[N-]C(C)C.[Na+]>>[H+:13].[H:20][O:10][C:11](=[CH:12][C:22](=[CH:21]c1ccccc1)[O-:23])[O-].CC(C)[N-]C(C)C.[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4231

---

[H:28][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:27])[H:26])[C:8]([H:24])([H:25])[C:6](=[O:7])[C:3]([H:4])([H:23])[C:1](=[O:2])[O:15][C:16]([H:31])([H:32])[H:33])[H:30])[H:29].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t26\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][c:20]1ccccc1CC(=O)CC(=O)OC.CC(C)[N-:10]C(C)C>>[H-:21].CC(C)[N:10]([c:20]1ccccc1CC(=O)CC(=O)OC)C(C)C 10=20;20,21=21
4234

---

[H:28][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:27])[H:26])[C:8]([H:24])([H:25])[C:6](=[O:7])[C:3]([H:4])([H:23])[C:1](=[O:2])[O:15][C:16]([H:31])([H:32])[H:33])[H:30])[H:29].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t11\t2; 10\tsigma\t26\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-H [H:20][c:21]1cccc([c:22]1[H:23])CC(=O)CC(=O)OC.CC(C)[N-:10]C(C)C>>[H-:23].[H:20][N:10](C(C)C)C(C)C.COC(=O)CC(=O)Cc1ccc[c:21][c:22]1 10=20;20,21=21,22;22,23=23
4234

---

[H:28][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:27])[H:26])[C:8]([H:24])([H:25])[C:6](=[O:7])[C:3]([H:4])([H:23])[C:1](=[O:2])[O:15][C:16]([H:31])([H:32])[H:33])[H:30])[H:29].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tpi\t14\t2; 13\tsigma\t29\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)CC(=O)CC(=O)OC.CC(C)[N-:10]C(C)C>>[H-:23].[cH:21]=[c:22]c=cc=[c:20](CC(=O)CC(=O)OC)[N:10](C(C)C)C(C)C 10=20;20,21=21,22;22,23=23
4234

---

[H:28][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:27])[H:26])[C:8]([H:24])([H:25])[C:6](=[O:7])[C:3]([H:4])([H:23])[C:1](=[O:2])[O:15][C:16]([H:31])([H:32])[H:33])[H:30])[H:29].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC(C)[N-:10]C(C)C.CO[C:20](=O)[CH2:21]C(=O)Cc1ccccc1>>CC(C)[N:10](C(C)C)[C:20](=O)OC.[CH2-:21]C(=O)Cc1ccccc1 10=20;20,21=21
4234

---

[H:28][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:27])[H:26])[C:8]([H:24])([H:25])[C:6](=[O:7])[C:3]([H:4])([H:23])[C:1](=[O:2])[O:15][C:16]([H:31])([H:32])[H:33])[H:30])[H:29].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t17\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C [CH3:21][CH:20](C)[N-:10]C(C)C.COC(=O)CC(=O)Cc1ccccc1>>[CH3-:21].C[CH:20]=[N:10]C(C)C.COC(=O)CC(=O)Cc1ccccc1 10=20;20,21=21
4234

---

[H:28][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:27])[H:26])[C:8]([H:24])([H:25])[C:6](=[O:7])[C:3]([H:4])([H:23])[C:1](=[O:2])[O:15][C:16]([H:31])([H:32])[H:33])[H:30])[H:29].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '38\tsigma\t19\t2; 18\tsigma\t17\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH:22]([CH3:23])[N-:10]C(C)C.COC(=O)CC(=O)Cc1ccccc1>>[H:20][N:10]([CH:22]=[CH2:21])C(C)C.[CH3-:23].COC(=O)CC(=O)Cc1ccccc1 10=20;20,21=21,22;22,23=23
4234

---

[H:28][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:27])[H:26])[C:8]([H:24])([H:25])[C:6](=[O:7])[C:3]([H:4])([H:23])[C:1](=[O:2])[O:15][C:16]([H:31])([H:32])[H:33])[H:30])[H:29].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '34\tsigma\t17\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH2:21]C(C)[N-:10]C(C)C.COC(=O)CC(=O)Cc1ccccc1>>[H:20][N:10](C(C)C)C(C)[CH2-:21].COC(=O)CC(=O)Cc1ccccc1 10=20;20,21=21
4234

---

[H:28][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:27])[H:26])[C:8]([H:24])([H:25])[C:6](=[O:7])[C:3]([H:4])([H:23])[C:1](=[O:2])[O:15][C:16]([H:31])([H:32])[H:33])[H:30])[H:29].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t24\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10](c1ccccc1)C(=O)[CH:21]([H:20])[C:22](=[O:23])OC.CC(C)[N-]C(C)C>>[H+:11].[H:20][CH:10](c1ccccc1)C(=O)[CH:21]=[C:22]([O-:23])OC.CC(C)[N-]C(C)C 10,11=10,20;20,21=21,22;22,23=23
4234

---

[H:28][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:27])[H:26])[C:8]([H:24])([H:25])[C:6](=[O:7])[C:3]([H:4])([H:23])[C:1](=[O:2])[O:15][C:16]([H:31])([H:32])[H:33])[H:30])[H:29].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('24\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](c1ccccc1)C(=O)[CH:21]([H:20])[C:22](=[O:23])OC.CC(C)[N-]C(C)C>>[H:10][H:20].CC(C)[N-]C(C)C.CO[C:22](=[CH:21]C(=O)[CH+:11]c1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4234

---

[H:10028][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10027])[H:10026])[C:10008]([H:10024])([H:10025])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10023])[C:10001](=[O:10002])[O:10015][C:10016]([H:10031])([H:10032])[H:10033])[H:10030])[H:10029].[H:28][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:27])[H:26])[C:8]([H:24])([H:25])[C:6](=[O:7])[C:3]([H:4])([H:23])[C:1](=[O:2])[O:15][C:16]([H:31])([H:32])[H:33])[H:30])[H:29].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC(C)[N-:10]C(C)C.COC(=O)CC(=O)Cc1ccccc1>>[H:20][N:10](C(C)C)C(C)C.COC(=O)CC(=O)Cc1ccccc1.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC(C)[N-]C(C)C.CO[C:11](=[O:10])[CH2:12][C:13](=O)Cc1ccccc1>>[H:20][O:10][C:11](=[CH2:12])OC.CC(C)[N-]C(C)C.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].c1ccc(cc1)C[C+:13]=O 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4236

---

[H:10028][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10027])[H:10026])[C:10008]([H:10024])([H:10025])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10023])[C:10001](=[O:10002])[O:10015][C:10016]([H:10031])([H:10032])[H:10033])[H:10030])[H:10029].[H:28][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:27])[H:26])[C:8]([H:24])([H:25])[C:6](=[O:7])[C:3]([H:4])([H:23])[C:1](=[O:2])[O:15][C:16]([H:31])([H:32])[H:33])[H:30])[H:29].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC(C)[N-:10]C(C)C.COC(=O)CC(=O)Cc1ccccc1>>[H:20][N:10](C(C)C)C(C)C.COC(=O)CC(=O)Cc1ccccc1.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12]([C:11](=[O:10])Cc1ccccc1)C(=O)OC.[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC(C)[N-]C(C)C>>[H+:13].[H:20][O:10][C:11](=[CH:12]C(=O)OC)Cc1ccccc1.CC(C)[N-]C(C)C.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4236

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:10]([H:27])([H:28])[C:1](=[O:2])[C:3]([H:4])([H:23])[C:6](=[O:7])[O:8][C:9]([H:24])([H:25])[H:26])[H:33])[H:32].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)[O:10]C.CC(C)[N-]C(C)C>>[H:20][O+:10](C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].CC(C)[N-]C(C)C 10=20;20,21=21,22;22,23=23
4237

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:10]([H:27])([H:28])[C:1](=[O:2])[C:3]([H:4])([H:23])[C:6](=[O:7])[O:8][C:9]([H:24])([H:25])[H:26])[H:33])[H:32].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('27\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](c1ccccc1)[C:22](=[O:23])[CH:21]([H:20])C(=O)OC.CC(C)[N-]C(C)C>>[H:10][H:20].CC(C)[N-]C(C)C.COC(=O)[CH:21]=[C:22]([CH+:11]c1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4237

---

[H:10031][c:10014]1[c:10015]([c:10016]([c:10011]([c:10012]([c:10013]1[H:10030])[H:10029])[C:10010]([H:10027])([H:10028])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10023])[C:10006](=[O:10007])[O:10008][C:10009]([H:10024])([H:10025])[H:10026])[H:10033])[H:10032].[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:10]([H:27])([H:28])[C:1](=[O:2])[C:3]([H:4])([H:23])[C:6](=[O:7])[O:8][C:9]([H:24])([H:25])[H:26])[H:33])[H:32].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC(C)[N-:10]C(C)C.COC(=O)CC(=O)Cc1ccccc1>>[H:20][N:10](C(C)C)C(C)C.COC(=O)CC(=O)Cc1ccccc1.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC(C)[N-]C(C)C.CO[C:13](=O)[CH2:12][C:11](=[O:10])Cc1ccccc1>>[H:20][O:10][C:11](=[CH2:12])Cc1ccccc1.CC(C)[N-]C(C)C.CO[C+:13]=O.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4238

---

[H:28][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:27])[H:26])[C:8]([H:24])([H:25])[C:6](=[O:7])[C:3]([H:4])([H:23])[C:1](=[O:2])[O:15][C:16]([H:31])([H:32])[H:33])[H:30])[H:29].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t26\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][c:20]1ccccc1CC(=O)CC(=O)OC.CC(C)[N-:10]C(C)C>>[H-:21].CC(C)[N:10]([c:20]1ccccc1CC(=O)CC(=O)OC)C(C)C 10=20;20,21=21
4239

---

[H:28][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:27])[H:26])[C:8]([H:24])([H:25])[C:6](=[O:7])[C:3]([H:4])([H:23])[C:1](=[O:2])[O:15][C:16]([H:31])([H:32])[H:33])[H:30])[H:29].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C:C CC(C)[N-:10]C(C)C.COC(=O)CC(=O)Cc1cc[cH:20][cH:21]c1>>CC(C)[N:10]([cH:20]1[cH-:21]cc(cc1)CC(=O)CC(=O)OC)C(C)C 10=20;20,21=21
4239

---

[H:28][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:27])[H:26])[C:8]([H:24])([H:25])[C:6](=[O:7])[C:3]([H:4])([H:23])[C:1](=[O:2])[O:15][C:16]([H:31])([H:32])[H:33])[H:30])[H:29].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC(C)[N-:10]C(C)C.CO[C:20](=O)[CH2:21]C(=O)Cc1ccccc1>>CC(C)[N:10](C(C)C)[C:20](=O)OC.[CH2-:21]C(=O)Cc1ccccc1 10=20;20,21=21
4239

---

[H:28][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:27])[H:26])[C:8]([H:24])([H:25])[C:6](=[O:7])[C:3]([H:4])([H:23])[C:1](=[O:2])[O:15][C:16]([H:31])([H:32])[H:33])[H:30])[H:29].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t31\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][CH2:20]OC(=O)CC(=O)Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H-:21].CC(C)[N:10]([CH2:20]OC(=O)CC(=O)Cc1ccccc1)C(C)C 10=20;20,21=21
4239

---

[H:28][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:27])[H:26])[C:8]([H:24])([H:25])[C:6](=[O:7])[C:3]([H:4])([H:23])[C:1](=[O:2])[O:15][C:16]([H:31])([H:32])[H:33])[H:30])[H:29].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '34\tsigma\t17\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH2:21]C(C)[N-:10]C(C)C.COC(=O)CC(=O)Cc1ccccc1>>[H:20][N:10](C(C)C)C(C)[CH2-:21].COC(=O)CC(=O)Cc1ccccc1 10=20;20,21=21
4239

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:10]([H:27])([H:28])[C:1](=[O:2])[C:3]([H:4])([H:23])[C:6](=[O:7])[O:8][C:9]([H:24])([H:25])[H:26])[H:33])[H:32].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])[CH2:10][c:11]1ccccc1)C(=O)OC.CC(C)[N-]C(C)C>>[H:20][CH2:10][C:22](=[CH:21]C(=O)OC)[O-:23].CC(C)[N-]C(C)C.c1cc[c+:11]cc1 10,11=10,20;20,21=21,22;22,23=23
4242

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:10]([H:27])([H:28])[C:1](=[O:2])[C:3]([H:4])([H:23])[C:6](=[O:7])[O:8][C:9]([H:24])([H:25])[H:26])[H:33])[H:32].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1cc[cH:10][cH:11]c1)C(=O)OC.CC(C)[N-]C(C)C>>[H:20][cH:10]1ccc(c[cH+:11]1)C[C:22](=[CH:21]C(=O)OC)[O-:23].CC(C)[N-]C(C)C 10,11=10,20;20,21=21,22;22,23=23
4242

---

[H:10031][c:10014]1[c:10015]([c:10016]([c:10011]([c:10012]([c:10013]1[H:10030])[H:10029])[C:10010]([H:10027])([H:10028])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10023])[C:10006](=[O:10007])[O:10008][C:10009]([H:10024])([H:10025])[H:10026])[H:10033])[H:10032].[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:10]([H:27])([H:28])[C:1](=[O:2])[C:3]([H:4])([H:23])[C:6](=[O:7])[O:8][C:9]([H:24])([H:25])[H:26])[H:33])[H:32].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC(C)[N-:10]C(C)C.COC(=O)CC(=O)Cc1ccccc1>>[H:20][N:10](C(C)C)C(C)C.COC(=O)CC(=O)Cc1ccccc1.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC(C)[N-]C(C)C.CO[C:13](=O)[CH2:12][C:11](=[O:10])Cc1ccccc1>>[H:20][O:10][C:11](=[CH2:12])Cc1ccccc1.CC(C)[N-]C(C)C.CO[C+:13]=O.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4243

---

[H:29][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:28])[H:27])[C:8]([H:25])([H:26])[C:6](=[O:7])[C:3]([H:4])([H:24])[C:1](=[O:2])[N:15]([C:16]([H:32])([H:33])[H:34])[C:17]([H:35])([H:36])[H:37])[H:31])[H:30].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_O=C CC(C)[N-:10]C(C)C.CN(C)C(=O)C[C:21](=[O:20])Cc1ccccc1>>CC(C)[N:10](C(C)C)[O:20][C-:21](Cc1ccccc1)CC(=O)N(C)C 10=20;20,21=21
4244

---

[H:29][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:28])[H:27])[C:8]([H:25])([H:26])[C:6](=[O:7])[C:3]([H:4])([H:24])[C:1](=[O:2])[N:15]([C:16]([H:32])([H:33])[H:34])[C:17]([H:35])([H:36])[H:37])[H:31])[H:30].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 8\tsigma\t25\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_O=C > σ^*_C-H [H:23][CH:22](c1ccccc1)[C:21](=[O:20])CC(=O)N(C)C.CC(C)[N-:10]C(C)C>>[H-:23].CC(C)[N:10](C(C)C)[O:20][C:21](=[CH:22]c1ccccc1)CC(=O)N(C)C 10=20;20,21=21,22;22,23=23
4244

---

[H:29][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:28])[H:27])[C:8]([H:25])([H:26])[C:6](=[O:7])[C:3]([H:4])([H:24])[C:1](=[O:2])[N:15]([C:16]([H:32])([H:33])[H:34])[C:17]([H:35])([H:36])[H:37])[H:31])[H:30].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC(C)[N-:10]C(C)C.CN(C)C(=O)CC(=O)[CH2:21][c:20]1ccccc1>>CC(C)[N:10]([c:20]1ccccc1)C(C)C.CN(C)C(=O)CC(=O)[CH2-:21] 10=20;20,21=21
4244

---

[H:29][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:28])[H:27])[C:8]([H:25])([H:26])[C:6](=[O:7])[C:3]([H:4])([H:24])[C:1](=[O:2])[N:15]([C:16]([H:32])([H:33])[H:34])[C:17]([H:35])([H:36])[H:37])[H:31])[H:30].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tpi\t14\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C-C CC(C)[N-:10]C(C)C.CN(C)C(=O)CC(=O)C[c:20]1[cH:21]cccc1>>[cH-:21]=cc=cc=[c:20](CC(=O)CC(=O)N(C)C)[N:10](C(C)C)C(C)C 10=20;20,21=21
4244

---

[H:29][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:28])[H:27])[C:8]([H:25])([H:26])[C:6](=[O:7])[C:3]([H:4])([H:24])[C:1](=[O:2])[N:15]([C:16]([H:32])([H:33])[H:34])[C:17]([H:35])([H:36])[H:37])[H:31])[H:30].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t28\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][c:20]1cccc(c1)CC(=O)CC(=O)N(C)C.CC(C)[N-:10]C(C)C>>[H-:21].CC(C)[N:10]([c:20]1cccc(c1)CC(=O)CC(=O)N(C)C)C(C)C 10=20;20,21=21
4244

---

[H:29][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:28])[H:27])[C:8]([H:25])([H:26])[C:6](=[O:7])[C:3]([H:4])([H:24])[C:1](=[O:2])[N:15]([C:16]([H:32])([H:33])[H:34])[C:17]([H:35])([H:36])[H:37])[H:31])[H:30].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_O=C CC(C)[N-:10]C(C)C.CN(C)[C:21](=[O:20])CC(=O)Cc1ccccc1>>CC(C)[N:10](C(C)C)[O:20][C-:21](CC(=O)Cc1ccccc1)N(C)C 10=20;20,21=21
4244

---

[H:29][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:28])[H:27])[C:8]([H:25])([H:26])[C:6](=[O:7])[C:3]([H:4])([H:24])[C:1](=[O:2])[N:15]([C:16]([H:32])([H:33])[H:34])[C:17]([H:35])([H:36])[H:37])[H:31])[H:30].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t11\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][c:21]1cccc(c1)CC(=O)CC(=O)N(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)CC(=O)Cc1ccc[c-:21]c1 10=20;20,21=21
4244

---

[H:29][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:28])[H:27])[C:8]([H:25])([H:26])[C:6](=[O:7])[C:3]([H:4])([H:24])[C:1](=[O:2])[N:15]([C:16]([H:32])([H:33])[H:34])[C:17]([H:35])([H:36])[H:37])[H:31])[H:30].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tpi\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccc[cH:11][cH:10]1)[C:22](=[O:23])N(C)C.CC(C)[N-]C(C)C>>[H:20][cH:10]=c(c=cc=[cH+:11])CC(=O)[CH:21]=[C:22](N(C)C)[O-:23].CC(C)[N-]C(C)C 10,11=10,20;20,21=21,22;22,23=23
4244

---

[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])[C:1](=[O:2])[C:3]([H:4])([H:24])[C:6](=[O:7])[N:8]([C:9]([H:25])([H:26])[H:27])[C:10]([H:28])([H:29])[H:30])[H:37])[H:36].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])[CH2:10][c:11]1ccccc1)C(=O)N(C)C.CC(C)[N-]C(C)C>>[H:20][CH2:10][C:22](=[CH:21]C(=O)N(C)C)[O-:23].CC(C)[N-]C(C)C.c1cc[c+:11]cc1 10,11=10,20;20,21=21,22;22,23=23
4247

---

[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])[C:1](=[O:2])[C:3]([H:4])([H:24])[C:6](=[O:7])[N:8]([C:9]([H:25])([H:26])[H:27])[C:10]([H:28])([H:29])[H:30])[H:37])[H:36].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t19\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.[CH3:10][CH:11](C)[N-]C(C)C>>[H:20][CH3:10].C[CH+:11][N-]C(C)C.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4247

---

[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])[C:1](=[O:2])[C:3]([H:4])([H:24])[C:6](=[O:7])[N:8]([C:9]([H:25])([H:26])[H:27])[C:10]([H:28])([H:29])[H:30])[H:37])[H:36].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('41\tsigma\t19\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.[H:10][C:11](C)(C)[N-]C(C)C>>[H:20][H:10].CC(C)[N-][C+:11](C)C.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4247

---

[H:10035][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10034])[H:10033])[C:10011]([H:10031])([H:10032])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10024])[C:10006](=[O:10007])[N:10008]([C:10009]([H:10025])([H:10026])[H:10027])[C:10010]([H:10028])([H:10029])[H:10030])[H:10037])[H:10036].[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])[C:1](=[O:2])[C:3]([H:4])([H:24])[C:6](=[O:7])[N:8]([C:9]([H:25])([H:26])[H:27])[C:10]([H:28])([H:29])[H:30])[H:37])[H:36].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC(C)[N-:10]C(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC(C)[N-]C(C)C.CN(C)[C:13](=O)[CH2:12][C:11](=[O:10])Cc1ccccc1>>[H:20][O:10][C:11](=[CH2:12])Cc1ccccc1.CC(C)[N-]C(C)C.CN(C)[C+:13]=O.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4248

---

[H:29][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:28])[H:27])[C:8]([H:25])([H:26])[C:6](=[O:7])[C:3]([H:4])([H:24])[C:1](=[O:2])[N:15]([C:16]([H:32])([H:33])[H:34])[C:17]([H:35])([H:36])[H:37])[H:31])[H:30].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t1\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_O=C > σ^*_C-C CC(C)[N-:10]C(C)C.CN(C)[C:23](=O)[CH2:22][C:21](=[O:20])Cc1ccccc1>>CC(C)[N:10](C(C)C)[O:20][C:21](=[CH2:22])Cc1ccccc1.CN(C)[C-:23]=O 10=20;20,21=21,22;22,23=23
4249

---

[H:29][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:28])[H:27])[C:8]([H:25])([H:26])[C:6](=[O:7])[C:3]([H:4])([H:24])[C:1](=[O:2])[N:15]([C:16]([H:32])([H:33])[H:34])[C:17]([H:35])([H:36])[H:37])[H:31])[H:30].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t27\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][c:20]1ccccc1CC(=O)CC(=O)N(C)C.CC(C)[N-:10]C(C)C>>[H-:21].CC(C)[N:10]([c:20]1ccccc1CC(=O)CC(=O)N(C)C)C(C)C 10=20;20,21=21
4249

---

[H:29][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:28])[H:27])[C:8]([H:25])([H:26])[C:6](=[O:7])[C:3]([H:4])([H:24])[C:1](=[O:2])[N:15]([C:16]([H:32])([H:33])[H:34])[C:17]([H:35])([H:36])[H:37])[H:31])[H:30].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t10\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][c:21]1ccccc1CC(=O)CC(=O)N(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)CC(=O)Cc1cccc[c-:21]1 10=20;20,21=21
4249

---

[H:29][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:28])[H:27])[C:8]([H:25])([H:26])[C:6](=[O:7])[C:3]([H:4])([H:24])[C:1](=[O:2])[N:15]([C:16]([H:32])([H:33])[H:34])[C:17]([H:35])([H:36])[H:37])[H:31])[H:30].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])[N:11]([CH3:10])C.CC(C)[N-]C(C)C>>[H:20][CH3:10].CC(C)[N-]C(C)C.C[N+:11][C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4249

---

[H:10029][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10028])[H:10027])[C:10008]([H:10025])([H:10026])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10024])[C:10001](=[O:10002])[N:10015]([C:10016]([H:10032])([H:10033])[H:10034])[C:10017]([H:10035])([H:10036])[H:10037])[H:10031])[H:10030].[H:29][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:28])[H:27])[C:8]([H:25])([H:26])[C:6](=[O:7])[C:3]([H:4])([H:24])[C:1](=[O:2])[N:15]([C:16]([H:32])([H:33])[H:34])[C:17]([H:35])([H:36])[H:37])[H:31])[H:30].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC(C)[N-:10]C(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C(=O)Cc1ccccc1)C(=O)N(C)C.[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC(C)[N-]C(C)C>>[H:10][H:20].CC(C)[N-]C(C)C.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].CN(C)C(=O)[CH+:11]C(=O)Cc1ccccc1 10,11=10,20;20,21=21,22;22,23=23
4251

---

[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])[C:1](=[O:2])[C:3]([H:4])([H:24])[C:6](=[O:7])[N:8]([C:9]([H:25])([H:26])[H:27])[C:10]([H:28])([H:29])[H:30])[H:37])[H:36].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tpi\t12\t2; 13\tpi\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C[c:11]1[cH:10]cc[cH:13][cH:12]1)C(=O)N(C)C.CC(C)[N-]C(C)C>>[H:20][cH:10]=cc=[cH+:13].[cH:12]=[c:11]C[C:22](=[CH:21]C(=O)N(C)C)[O-:23].CC(C)[N-]C(C)C 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4252

---

[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])[C:1](=[O:2])[C:3]([H:4])([H:24])[C:6](=[O:7])[N:8]([C:9]([H:25])([H:26])[H:27])[C:10]([H:28])([H:29])[H:30])[H:37])[H:36].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.C[CH:10](C)[N-:11]C(C)C>>[H:20][CH:10](C)C.CC(C)[N:11].CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4252

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:21])[C:6]#[N:7])[H:28])[H:27].[H:29][C:15]([H:30])([H:31])[C:16]([H:32])([C:17]([H:33])([H:34])[H:35])[N-:5][C:18]([H:36])([C:19]([H:37])([H:38])[H:39])[C:20]([H:40])([H:41])[H:42]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_N#C CC(C)[N-:10]C(C)C.c1ccc(cc1)CC(=O)C[C:21]#[N:20]>>CC(C)[N:10](C(C)C)[N:20]=[C-:21]CC(=O)Cc1ccccc1 10=20;20,21=21
4254

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:21])[C:6]#[N:7])[H:28])[H:27].[H:29][C:15]([H:30])([H:31])[C:16]([H:32])([C:17]([H:33])([H:34])[H:35])[N-:5][C:18]([H:36])([C:19]([H:37])([H:38])[H:39])[C:20]([H:40])([H:41])[H:42]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC(C)[N-:10]C(C)C.c1ccc(cc1)[CH2:20][C:21](=O)CC#N>>CC(C)[N:10]([CH2:20]c1ccccc1)C(C)C.C([C-:21]=O)C#N 10=20;20,21=21
4254

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:21])[C:6]#[N:7])[H:28])[H:27].[H:29][C:15]([H:30])([H:31])[C:16]([H:32])([C:17]([H:33])([H:34])[H:35])[N-:5][C:18]([H:36])([C:19]([H:37])([H:38])[H:39])[C:20]([H:40])([H:41])[H:42]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-N > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.C[CH:10](C)[N-:11]C(C)C>>[H:20][CH:10](C)C.CC(C)[N:11].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4254

---

[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:21])[C:6]#[N:7])[H:28])[H:27].[H:29][C:15]([H:30])([H:31])[C:16]([H:32])([C:17]([H:33])([H:34])[H:35])[N-:5][C:18]([H:36])([C:19]([H:37])([H:38])[H:39])[C:20]([H:40])([H:41])[H:42]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('32\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.[H:10][C:11](C)(C)[N-]C(C)C>>[H:20][H:10].CC(C)[N-][C+:11](C)C.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4254

---

[H:10026][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10025])[H:10024])[C:10008]([H:10022])([H:10023])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10021])[C:10006]#[N:10007])[H:10028])[H:10027].[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:21])[C:6]#[N:7])[H:28])[H:27].[H:29][C:15]([H:30])([H:31])[C:16]([H:32])([C:17]([H:33])([H:34])[H:35])[N-:5][C:18]([H:36])([C:19]([H:37])([H:38])[H:39])[C:20]([H:40])([H:41])[H:42]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC(C)[N-:10]C(C)C.c1ccc(cc1)CC(=O)CC#N>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)CC(=O)CC#N.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC(C)[N-]C(C)C.c1ccc(cc1)C[C:11](=[O:10])[CH2:12][C:13]#N>>[H:20][O:10][C:11](=[CH2:12])Cc1ccccc1.CC(C)[N-]C(C)C.[C+:13]#N.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4256

---

[H:27][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:26])[H:25])[C:6]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:22])[N+:13](=[O:14])[O-:15])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tpi\t7\t2; 6\tsigma\t23\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_C-C > σ^*_H-C > π^*_C=O [H:13][CH:12]([c:11]1[cH:10]cccc1)[C:22](=[O:23])[CH:21]([H:20])[N+](=O)[O-].CC(C)[N-]C(C)C>>[H+:13].[H:20][cH:10]=cc=cc=[c:11]=[CH:12][C:22](=[CH:21][N+](=O)[O-])[O-:23].CC(C)[N-]C(C)C 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4257

---

[H:27][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:26])[H:25])[C:6]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:22])[N+:13](=[O:14])[O-:15])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C[c:10]1[cH:11]cccc1)[N+](=O)[O-].CC(C)[N-]C(C)C>>[H:20][c:10](=cc=cc=[cH+:11])C[C:22](=[CH:21][N+](=O)[O-])[O-:23].CC(C)[N-]C(C)C 10,11=10,20;20,21=21,22;22,23=23
4257

---

[H:27][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:26])[H:25])[C:6]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:22])[N+:13](=[O:14])[O-:15])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tpi\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccc[cH:11][cH:10]1)[N+](=O)[O-].CC(C)[N-]C(C)C>>[H:20][cH:10]=c(c=cc=[cH+:11])C[C:22](=[CH:21][N+](=O)[O-])[O-:23].CC(C)[N-]C(C)C 10,11=10,20;20,21=21,22;22,23=23
4257

---

[H:27][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:26])[H:25])[C:6]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:22])[N+:13](=[O:14])[O-:15])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tpi\t11\t2; 12\tpi\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C[c:13]1[cH:12][cH:11][cH:10]cc1)[N+](=O)[O-].CC(C)[N-]C(C)C>>[H:20][cH:10]=cc=[c+:13]C[C:22](=[CH:21][N+](=O)[O-])[O-:23].[cH:11]=[cH:12].CC(C)[N-]C(C)C 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4257

---

[H:27][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:26])[H:25])[C:6]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:22])[N+:13](=[O:14])[O-:15])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-:10].CC(C)[N-]C(C)C>>[H:20][O:10][N+](=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].CC(C)[N-]C(C)C 10=20;20,21=21,22;22,23=23
4257

---

[H:27][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:26])[H:25])[C:6]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:22])[N+:13](=[O:14])[O-:15])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].[CH3:11][CH:10](C)[N-]C(C)C>>[H:20][CH:10](C)[N-]C(C)C.[CH3+:11].c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4257

---

[H:10027][c:10010]1[c:10011]([c:10012]([c:10007]([c:10008]([c:10009]1[H:10026])[H:10025])[C:10006]([H:10023])([H:10024])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10022])[N+:10013](=[O:10014])[O-:10015])[H:10029])[H:10028].[H:27][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:26])[H:25])[C:6]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:22])[N+:13](=[O:14])[O-:15])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10014\tpi\t10013\t2; 10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC(C)[N-:10]C(C)C.c1ccc(cc1)CC(=O)C[N+](=O)[O-]>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)CC(=O)C[N+](=O)[O-].c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC(C)[N-]C(C)C.c1ccc(cc1)C[C:13](=O)[CH2:12][N+:11](=[O:10])[O-]>>[H:20][O:10][N+:11](=[CH2:12])[O-].CC(C)[N-]C(C)C.c1ccc(cc1)C[C+:13]=O.c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4259

---

[H:10027][c:10010]1[c:10011]([c:10012]([c:10007]([c:10008]([c:10009]1[H:10026])[H:10025])[C:10006]([H:10023])([H:10024])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10022])[N+:10013](=[O:10014])[O-:10015])[H:10029])[H:10028].[H:27][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:26])[H:25])[C:6]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:22])[N+:13](=[O:14])[O-:15])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10013\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC(C)[N-:10]C(C)C.c1ccc(cc1)CC(=O)C[N+](=O)[O-]>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)CC(=O)C[N+](=O)[O-].c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-N > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC(C)[N-]C(C)C.c1ccc(cc1)C[C:11](=[O:10])[CH2:12][N+:13](=O)[O-]>>[H:20][O:10][C:11](=[CH2:12])Cc1ccccc1.CC(C)[N-]C(C)C.c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23].[N+2:13](=O)[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4259

---

[H:10027][c:10010]1[c:10011]([c:10012]([c:10007]([c:10008]([c:10009]1[H:10026])[H:10025])[C:10006]([H:10023])([H:10024])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10022])[N+:10013](=[O:10014])[O-:10015])[H:10029])[H:10028].[H:27][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:26])[H:25])[C:6]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:22])[N+:13](=[O:14])[O-:15])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC(C)[N-:10]C(C)C.c1ccc(cc1)CC(=O)C[N+](=O)[O-]>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)CC(=O)C[N+](=O)[O-].c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C(=O)Cc1ccccc1)[N+](=O)[O-].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC(C)[N-]C(C)C>>[H:10][H:20].CC(C)[N-]C(C)C.c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23].c1ccc(cc1)CC(=O)[CH+:11][N+](=O)[O-] 10,11=10,20;20,21=21,22;22,23=23
4259

---

[H:16][C:9]([H:17])([H:18])[C:10]([H:19])([C:11]([H:20])([H:21])[H:22])[N-:5][C:12]([H:23])([C:13]([H:24])([H:25])[H:26])[C:14]([H:27])([H:28])[H:29].[H:4][C:3]([H:15])([C:1]#[N:2])[N+:6](=[O:7])[O-:8]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 6\tpi\t7\t2')
n_N > σ^*_H-C [H:20][CH:21](C#N)[N+](=O)[O-].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH-:21](C#N)[N+](=O)[O-] 10=20;20,21=21
n_N > σ^*_H-C > π^*_N=O [H:20][CH:21](C#N)[N+:22](=[O:23])[O-].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH:21](=[N+:22]([O-:23])[O-])C#N 10=20;20,21=21,22;22,23=23
4260

---

[H:4][C:3]([H:14])([H:15])[C:1](=[N:2][C:6]([H:16])([H:17])[H:18])[C:7]([H:19])([H:20])[H:21].[H:22][C:8]([H:23])([H:24])[C:9]([H:25])([C:10]([H:26])([H:27])[H:28])[N-:5][C:11]([H:29])([C:12]([H:30])([H:31])[H:32])[C:13]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N:23]C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22](=[CH2:21])[N-:23]C 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N:23][CH2:11][H:10])C.CC(C)[N-]C(C)C>>[H:20][H:10].CC(C)[N-]C(C)C.C[C:22](=[CH2:21])[N-:23][CH2+:11] 10,11=10,20;20,21=21,22;22,23=23
4263

---

[H:30][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:29])[H:28])[C:9]([H:26])([H:27])/[C:1](=[C:3](\[H:22])/[C:6](=[O:7])[C:8]([H:23])([H:24])[H:25])/[O:2][H:4])[H:32])[H:31].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_C-C CC(C)[N-:10]C(C)C.CC(=O)/C=[C:20](/[CH2:21]c1ccccc1)\O>>CC(C)[N:10](C(C)C)/[C:20](=C\C(=O)C)/O.[CH2-:21]c1ccccc1 10=20;20,21=21
4266

---

[H:30][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:29])[H:28])[C:9]([H:26])([H:27])/[C:1](=[C:3](\[H:22])/[C:6](=[O:7])[C:8]([H:23])([H:24])[H:25])/[O:2][H:4])[H:32])[H:31].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t22\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21]/[C:20](=C(\Cc1ccccc1)/O)/C(=O)C.CC(C)[N-:10]C(C)C>>[H-:21].CC(C)[N:10](C(C)C)/[C:20](=C(\Cc1ccccc1)/O)/C(=O)C 10=20;20,21=21
4266

---

[H:30][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:29])[H:28])[C:9]([H:26])([H:27])/[C:1](=[C:3](\[H:22])/[C:6](=[O:7])[C:8]([H:23])([H:24])[H:25])/[O:2][H:4])[H:32])[H:31].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t23\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20]C(=O)/C=C(/Cc1ccccc1)\O.CC(C)[N-:10]C(C)C>>[H-:21].CC(C)[N:10]([CH2:20]C(=O)/C=C(/Cc1ccccc1)\O)C(C)C 10=20;20,21=21
4266

---

[H:30][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:29])[H:28])[C:9]([H:26])([H:27])/[C:1](=[C:3](\[H:22])/[C:6](=[O:7])[C:8]([H:23])([H:24])[H:25])/[O:2][H:4])[H:32])[H:31].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t15\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_C:C CC(C)[N-:10]C(C)C.CC(=O)/C=C(/Cc1[cH:21][cH:20]ccc1)\O>>CC(C)[N:10]([cH:20]1[cH-:21]c(ccc1)C/C(=C/C(=O)C)/O)C(C)C 10=20;20,21=21
4266

---

[H:30][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:29])[H:28])[C:9]([H:26])([H:27])/[C:1](=[C:3](\[H:22])/[C:6](=[O:7])[C:8]([H:23])([H:24])[H:25])/[O:2][H:4])[H:32])[H:31].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('22\tsigma\t3\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10]/[C:11](=C(\Cc1ccccc1)/[O:21][H:20])/C(=O)C.CC(C)[N-]C(C)C>>[H:10][H:20].CC(C)[N-]C(C)C.CC(=O)/[C+:11]=C(/Cc1ccccc1)\[O-:21] 10,11=10,20;20,21=21
4266

---

[H:30][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:29])[H:28])[C:9]([H:26])([H:27])/[C:1](=[C:3](\[H:22])/[C:6](=[O:7])[C:8]([H:23])([H:24])[H:25])/[O:2][H:4])[H:32])[H:31].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('29\tsigma\t12\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cccc(c1)C/C(=C/C(=O)C)/[O:21][H:20].CC(C)[N-]C(C)C>>[H:10][H:20].CC(C)[N-]C(C)C.CC(=O)/C=C(/Cc1ccc[c+:11]c1)\[O-:21] 10,11=10,20;20,21=21
4266

---

[H:30][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:29])[H:28])[C:9]([H:26])([H:27])/[C:1](=[C:3](\[H:22])/[C:6](=[O:7])[C:8]([H:23])([H:24])[H:25])/[O:2][H:4])[H:32])[H:31].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('33\tsigma\t16\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C(C)[N-]C(C)C.[H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1>>[H:20][H:10].CC(C)[N-]C(C)[CH2+:11].CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10,11=10,20;20,21=21
4266

---

[H:10030][c:10013]1[c:10014]([c:10015]([c:10010]([c:10011]([c:10012]1[H:10029])[H:10028])[C:10009]([H:10026])([H:10027])/[C:10001](=[C:10003](\[H:10022])/[C:10006](=[O:10007])[C:10008]([H:10023])([H:10024])[H:10025])/[O:10002][H:10004])[H:10032])[H:10031].[H:30][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:29])[H:28])[C:9]([H:26])([H:27])/[C:1](=[C:3](\[H:22])/[C:6](=[O:7])[C:8]([H:23])([H:24])[H:25])/[O:2][H:4])[H:32])[H:31].[H:33][C:16]([H:34])([H:35])[C:17]([H:36])([C:18]([H:37])([H:38])[H:39])[N-:5][C:19]([H:40])([C:20]([H:41])([H:42])[H:43])[C:21]([H:44])([H:45])[H:46]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('10003\tpi\t10001\t2; 10002\tsp3\tNone\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC(C)[N-:10]C(C)C.CC(=O)/C=C(/Cc1ccccc1)\O>>[H:20][N:10](C(C)C)C(C)C.CC(=O)/C=C(/Cc1ccccc1)\O.CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > π_C=C > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC(C)[N-]C(C)C.CC(=O)/[CH:10]=[C:11](/Cc1ccccc1)\[OH:12]>>[H:20][CH:10](C(=O)C)[C:11](=[OH+:12])Cc1ccccc1.CC(C)[N-]C(C)C.CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10,11=10,20;12=11;20,21=21
4268

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:1](=[C:3](\[H:22])/[C:6](=[O:7])[Cl:8])/[O:2][H:4])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '12\tpi\t11\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)Cl)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)C/C(=C/C(=O)Cl)/[O-:21] 10=20;20,21=21
n_N > π^*_C-C CC(C)[N-:10]C(C)C.c1ccc([cH:21][cH:20]1)C/C(=C/C(=O)Cl)/O>>[cH-:21]=c(c=cc=[cH:20][N:10](C(C)C)C(C)C)C/C(=C/C(=O)Cl)/O 10=20;20,21=21
4269

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:1](=[C:3](\[H:22])/[C:6](=[O:7])[Cl:8])/[O:2][H:4])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('1\tpi\t3\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)Cl)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)C/C(=C/C(=O)Cl)/[O-:21] 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O:21]/[C:10](=[CH:11]\C(=O)Cl)/Cc1ccccc1.CC(C)[N-]C(C)C>>[H:20][C:10](Cc1ccccc1)([CH+:11]C(=O)Cl)[O-:21].CC(C)[N-]C(C)C 10,11=10,20;20,21=21
4269

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:1](=[C:3](\[H:22])/[C:6](=[O:7])[Cl:8])/[O:2][H:4])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('3\tpi\t1\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)Cl)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)C/C(=C/C(=O)Cl)/[O-:21] 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O:21]/[C:11](=[CH:10]\C(=O)Cl)/Cc1ccccc1.CC(C)[N-]C(C)C>>[H:20][CH:10](C(=O)Cl)[C+:11](Cc1ccccc1)[O-:21].CC(C)[N-]C(C)C 10,11=10,20;20,21=21
4269

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:1](=[C:3](\[H:22])/[C:6](=[O:7])[Cl:8])/[O:2][H:4])[H:29])[H:28].[H:30][C:16]([H:31])([H:32])[C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[N-:5][C:19]([H:37])([C:20]([H:38])([H:39])[H:40])[C:21]([H:41])([H:42])[H:43]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('14\tpi\t13\t2; 12\tsigma\t26\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)Cl)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.c1ccc(cc1)C/C(=C/C(=O)Cl)/[O-:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_H-O [H:13][c:12]1[cH:11][cH:10]cc(c1)C/C(=C/C(=O)Cl)/[O:21][H:20].CC(C)[N-]C(C)C>>[H+:13].[H:20][cH:10]=cc(=c[c:12]=[cH:11])C/C(=C/C(=O)Cl)/[O-:21].CC(C)[N-]C(C)C 10,11=10,20;12,13=11,12;20,21=21
4269

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:10]([H:27])([H:28])/[C:1](=[C:3](\[H:23])/[C:6](=[O:7])[O:8][C:9]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t23\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > π^*_O=C > σ^*_C-H [H:23]/[C:22](=C(\Cc1ccccc1)/O)/[C:21](=[O:20])OC.CC(C)[N-:10]C(C)C>>[H-:23].CC(C)[N:10](C(C)C)[O:20][C:21](=[C:22]=C(Cc1ccccc1)O)OC 10=20;20,21=21,22;22,23=23
4272

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:10]([H:27])([H:28])/[C:1](=[C:3](\[H:23])/[C:6](=[O:7])[O:8][C:9]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t24\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20]OC(=O)/C=C(/Cc1ccccc1)\O.CC(C)[N-:10]C(C)C>>[H-:21].CC(C)[N:10]([CH2:20]OC(=O)/C=C(/Cc1ccccc1)\O)C(C)C 10=20;20,21=21
4272

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:10]([H:27])([H:28])/[C:1](=[C:3](\[H:23])/[C:6](=[O:7])[O:8][C:9]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t29\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][c:20]1ccccc1C/C(=C/C(=O)OC)/O.CC(C)[N-:10]C(C)C>>[H-:21].CC(C)[N:10]([c:20]1ccccc1C/C(=C/C(=O)OC)/O)C(C)C 10=20;20,21=21
4272

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:10]([H:27])([H:28])/[C:1](=[C:3](\[H:23])/[C:6](=[O:7])[O:8][C:9]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_C:C CC(C)[N-:10]C(C)C.COC(=O)/C=C(/Cc1[cH:20][cH:21]ccc1)\O>>CC(C)[N:10]([cH:20]1[cH-:21]cccc1C/C(=C/C(=O)OC)/O)C(C)C 10=20;20,21=21
4272

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:10]([H:27])([H:28])/[C:1](=[C:3](\[H:23])/[C:6](=[O:7])[O:8][C:9]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t17\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_C-C [CH3:21][CH:20](C)[N-:10]C(C)C.COC(=O)/C=C(/Cc1ccccc1)\O>>[CH3-:21].C[CH:20]=[N:10]C(C)C.COC(=O)/C=C(/Cc1ccccc1)\O 10=20;20,21=21
4272

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:10]([H:27])([H:28])/[C:1](=[C:3](\[H:23])/[C:6](=[O:7])[O:8][C:9]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('7\tpi\t6\t2; 3\tpi\t1\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
π_C=C > π_O=C > σ^*_H-O [H:20][O:21]/[C:13](=[CH:12]\[C:11](=[O:10])OC)/Cc1ccccc1.CC(C)[N-]C(C)C>>[H:20][O:10][C:11](=[CH:12][C+:13](Cc1ccccc1)[O-:21])OC.CC(C)[N-]C(C)C 10,11=10,20;12,13=11,12;20,21=21
4272

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:10]([H:27])([H:28])/[C:1](=[C:3](\[H:23])/[C:6](=[O:7])[O:8][C:9]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('6\tsigma\t3\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]/C(=[CH:11]\[C:10](=O)OC)/Cc1ccccc1.CC(C)[N-]C(C)C>>[H]/[C+:11]=C(/Cc1ccccc1)\[O-:21].[H:20][C:10](=O)OC.CC(C)[N-]C(C)C 10,11=10,20;20,21=21
4272

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:10]([H:27])([H:28])/[C:1](=[C:3](\[H:23])/[C:6](=[O:7])[O:8][C:9]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('10\tsigma\t11\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/[CH2:10][c:11]1ccccc1.CC(C)[N-]C(C)C>>[H:20][CH2:10]/C(=C/C(=O)OC)/[O-:21].CC(C)[N-]C(C)C.c1cc[c+:11]cc1 10,11=10,20;20,21=21
4272

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:10]([H:27])([H:28])/[C:1](=[C:3](\[H:23])/[C:6](=[O:7])[O:8][C:9]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('11\tpi\t16\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/C[c:10]1[cH:11]cccc1.CC(C)[N-]C(C)C>>[H:20][c:10](=cc=cc=[cH+:11])C/C(=C/C(=O)OC)/[O-:21].CC(C)[N-]C(C)C 10,11=10,20;20,21=21
4272

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:10]([H:27])([H:28])/[C:1](=[C:3](\[H:23])/[C:6](=[O:7])[O:8][C:9]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('17\tsigma\t18\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.[CH3:10][CH:11](C)[N-]C(C)C>>[H:20][CH3:10].C[CH+:11][N-]C(C)C.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10,11=10,20;20,21=21
4272

---

[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:10]([H:27])([H:28])/[C:1](=[C:3](\[H:23])/[C:6](=[O:7])[O:8][C:9]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsigma\t18\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_N-C > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.C[CH:11](C)[N-:10]C(C)C>>[H:20][N-:10]C(C)C.C[CH+:11]C.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10,11=10,20;20,21=21
4272

---

[H:10031][c:10014]1[c:10015]([c:10016]([c:10011]([c:10012]([c:10013]1[H:10030])[H:10029])[C:10010]([H:10027])([H:10028])/[C:10001](=[C:10003](\[H:10023])/[C:10006](=[O:10007])[O:10008][C:10009]([H:10024])([H:10025])[H:10026])/[O:10002][H:10004])[H:10033])[H:10032].[H:31][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:30])[H:29])[C:10]([H:27])([H:28])/[C:1](=[C:3](\[H:23])/[C:6](=[O:7])[O:8][C:9]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:17]([H:35])([H:36])[C:18]([H:37])([C:19]([H:38])([H:39])[H:40])[N-:5][C:20]([H:41])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('10003\tpi\t10001\t2; 10002\tsigma\t10004\t2', '4\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC(C)[N-:10]C(C)C.COC(=O)/C=C(/Cc1ccccc1)\O>>[H:20][N:10](C(C)C)C(C)C.COC(=O)/C=C(/Cc1ccccc1)\O.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_O-H > π_C=C > σ^*_H-O [H:13][O:12]/[C:11](=[CH:10]\C(=O)OC)/Cc1ccccc1.[H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC(C)[N-]C(C)C>>[H+:13].[H:20][CH:10]([C:11](=[O:12])Cc1ccccc1)C(=O)OC.CC(C)[N-]C(C)C.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4274

---

[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])/[C:1](=[C:3](\[H:24])/[C:6](=[O:7])[N:8]([C:9]([H:25])([H:26])[H:27])[C:10]([H:28])([H:29])[H:30])/[O:2][H:4])[H:37])[H:36].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_C-O CC(C)[N-:10]C(C)C.CN(C)C(=O)/C=[C:20](/Cc1ccccc1)\[OH:21]>>CC(C)[N:10](C(C)C)/[C:20](=C\C(=O)N(C)C)/Cc1ccccc1.[OH-:21] 10=20;20,21=21
4275

---

[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])/[C:1](=[C:3](\[H:24])/[C:6](=[O:7])[N:8]([C:9]([H:25])([H:26])[H:27])[C:10]([H:28])([H:29])[H:30])/[O:2][H:4])[H:37])[H:36].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '6\tpi\t7\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > π^*_C=O CC(C)[N-:10]C(C)C.CN(C)[C:20](=[O:21])/C=C(/Cc1ccccc1)\O>>CC(C)[N:10](C(C)C)[C:20](/C=C(/Cc1ccccc1)\O)(N(C)C)[O-:21] 10=20;20,21=21
4275

---

[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])/[C:1](=[C:3](\[H:24])/[C:6](=[O:7])[N:8]([C:9]([H:25])([H:26])[H:27])[C:10]([H:28])([H:29])[H:30])/[O:2][H:4])[H:37])[H:36].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > π^*_O=C CC(C)[N-:10]C(C)C.CN(C)[C:21](=[O:20])/C=C(/Cc1ccccc1)\O>>CC(C)[N:10](C(C)C)[O:20][C-:21](/C=C(/Cc1ccccc1)\O)N(C)C 10=20;20,21=21
4275

---

[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])/[C:1](=[C:3](\[H:24])/[C:6](=[O:7])[N:8]([C:9]([H:25])([H:26])[H:27])[C:10]([H:28])([H:29])[H:30])/[O:2][H:4])[H:37])[H:36].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '37\tsigma\t17\t2; 12\tsigma\t11\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[CH2:23]/C(=C/C(=O)N(C)C)/O.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)/C=C(/[CH2-:23])\O.c1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
4275

---

[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])/[C:1](=[C:3](\[H:24])/[C:6](=[O:7])[N:8]([C:9]([H:25])([H:26])[H:27])[C:10]([H:28])([H:29])[H:30])/[O:2][H:4])[H:37])[H:36].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t33\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][c:20]1ccccc1C/C(=C/C(=O)N(C)C)/O.CC(C)[N-:10]C(C)C>>[H-:21].CC(C)[N:10]([c:20]1ccccc1C/C(=C/C(=O)N(C)C)/O)C(C)C 10=20;20,21=21
4275

---

[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])/[C:1](=[C:3](\[H:24])/[C:6](=[O:7])[N:8]([C:9]([H:25])([H:26])[H:27])[C:10]([H:28])([H:29])[H:30])/[O:2][H:4])[H:37])[H:36].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t34\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][c:20]1cccc(c1)C/C(=C/C(=O)N(C)C)/O.CC(C)[N-:10]C(C)C>>[H-:21].CC(C)[N:10]([c:20]1cccc(c1)C/C(=C/C(=O)N(C)C)/O)C(C)C 10=20;20,21=21
4275

---

[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])/[C:1](=[C:3](\[H:24])/[C:6](=[O:7])[N:8]([C:9]([H:25])([H:26])[H:27])[C:10]([H:28])([H:29])[H:30])/[O:2][H:4])[H:37])[H:36].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '34\tsigma\t14\t2; 15\tpi\t16\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)C/C(=C/C(=O)N(C)C)/O.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[cH-:23]=cc(=c[c:21]=[cH:22])C/C(=C/C(=O)N(C)C)/O 10=20;20,21=21,22;22,23=23
4275

---

[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])/[C:1](=[C:3](\[H:24])/[C:6](=[O:7])[N:8]([C:9]([H:25])([H:26])[H:27])[C:10]([H:28])([H:29])[H:30])/[O:2][H:4])[H:37])[H:36].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '36\tsigma\t16\t2; 17\tpi\t12\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[c:23]([cH:22]1)C/C(=C/C(=O)N(C)C)/O.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[cH:22]=[c:21]c=cc=[c-:23]C/C(=C/C(=O)N(C)C)/O 10=20;20,21=21,22;22,23=23
4275

---

[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])/[C:1](=[C:3](\[H:24])/[C:6](=[O:7])[N:8]([C:9]([H:25])([H:26])[H:27])[C:10]([H:28])([H:29])[H:30])/[O:2][H:4])[H:37])[H:36].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t19\t2')
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > σ^*_C-C [CH3:20][CH:21](C)[N-:10]C(C)C.CN(C)C(=O)/C=C(/Cc1ccccc1)\O>>C[CH-:21][N:10]([CH3:20])C(C)C.CN(C)C(=O)/C=C(/Cc1ccccc1)\O 10=20;20,21=21
4275

---

[H:4][C:3]([H:14])([H:15])[C:1](=[O:2])[C:6]([H:16])([H:17])[Br:7].[H:18][C:8]([H:19])([H:20])[C:9]([H:21])([C:10]([H:22])([H:23])[H:24])[N-:5][C:11]([H:25])([C:12]([H:26])([H:27])[H:28])[C:13]([H:29])([H:30])[H:31]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t21\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CBr.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2:21]=[C:22](CBr)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][C:20](C)(C)[N-:10]C(C)C.CC(=O)CBr>>[H-:21].CC(C)[N:10]=[C:20](C)C.CC(=O)CBr 10=20;20,21=21
4278

---

[H:2][C:3](=[C:4]([C:6]([H:14])([H:15])[H:16])[Br:5])[H:13].[H:17][C:7]([H:18])([H:19])[C:8]([H:20])([C:9]([H:21])([H:22])[H:23])[N-:1][C:10]([H:24])([C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[H:30]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]=[C:22](C)[Br:23].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22]#[CH:21].[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C [CH3:21][CH:20](C)[N-:10]C(C)C.CC(=C)Br>>[CH3-:21].C[CH:20]=[N:10]C(C)C.CC(=C)Br 10=20;20,21=21
4281

---

[H:10002][C:10003](=[C:10004]([C:10006]([H:10014])([H:10015])[H:10016])[Br:10005])[H:10013].[H:2][C:3](=[C:4]([C:6]([H:14])([H:15])[H:16])[Br:5])[H:13].[H:17][C:7]([H:18])([H:19])[C:8]([H:20])([C:9]([H:21])([H:22])[H:23])[N-:1][C:10]([H:24])([C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[H:30]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10002\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]=[C:22](C)[Br:23].CC(C)[N-:10]C(C)C.CC(=C)Br>>[H:20][N:10](C(C)C)C(C)C.C[C:22]#[CH:21].CC(=C)Br.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > σ^*_C-Br [H:11][CH:10]=C(C)Br.[H:20][CH:21]=[C:22](C)[Br:23].CC(C)[N-]C(C)C>>[H+:11].[H:20][CH:10]=C(C)Br.C[C:22]#[CH:21].CC(C)[N-]C(C)C.[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
4283

---

[H:3][C:2]#[C:1][C:4]([H:12])([H:13])[H:14].[H:15][C:6]([H:16])([H:17])[C:7]([H:18])([C:8]([H:19])([H:20])[H:21])[N-:5][C:9]([H:22])([C:10]([H:23])([H:24])[H:25])[C:11]([H:26])([H:27])[H:28]
('5\tsp3\tNone\t2', '3\tsigma\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t18\t2')
n_N > σ^*_H-C [H:20][C:21]#CC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC#[C-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20](C)(C)[N-:10]C(C)C.CC#C>>[H-:21].CC#C.CC(C)[N:10]=[C:20](C)C 10=20;20,21=21
4284

---

[H:3][C:2]#[C:1][C:4]([H:12])([H:13])[H:14].[H:15][C:6]([H:16])([H:17])[C:7]([H:18])([C:8]([H:19])([H:20])[H:21])[N-:5][C:9]([H:22])([C:10]([H:23])([H:24])[H:25])[C:11]([H:26])([H:27])[H:28]
('5\tsp3\tNone\t2', '3\tsigma\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t6\t2')
n_N > σ^*_H-C [H:20][C:21]#CC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC#[C-:21] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH2:21]C(C)[N-:10]C(C)C.CC#C>>[H:20][N:10](C(C)C)C(C)[CH2-:21].CC#C 10=20;20,21=21
4284

---

[H:3][C:2]#[C:1][C:4]([H:12])([H:13])[H:14].[H:15][C:6]([H:16])([H:17])[C:7]([H:18])([C:8]([H:19])([H:20])[H:21])[N-:5][C:9]([H:22])([C:10]([H:23])([H:24])[H:25])[C:11]([H:26])([H:27])[H:28]
('5\tsp3\tNone\t2', '3\tsigma\t2\t2') ('4\tsigma\t1\t2', '3\tsigma\t2\t2')
n_N > σ^*_H-C [H:20][C:21]#CC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC#[C-:21] 10=20;20,21=21
σ_C-C > σ^*_H-C [H:20][C:21]#[C:11][CH3:10].CC(C)[N-]C(C)C>>[H:20][CH3:10].CC(C)[N-]C(C)C.[C-:21]#[C+:11] 10,11=10,20;20,21=21
4284

---

[H:10003][C:10002]#[C:10001][C:10004]([H:10012])([H:10013])[H:10014].[H:3][C:2]#[C:1][C:4]([H:12])([H:13])[H:14].[H:15][C:6]([H:16])([H:17])[C:7]([H:18])([C:8]([H:19])([H:20])[H:21])[N-:5][C:9]([H:22])([C:10]([H:23])([H:24])[H:25])[C:11]([H:26])([H:27])[H:28]
('5\tsp3\tNone\t2', '3\tsigma\t2\t2') ('10003\tsigma\t10002\t2', '3\tsigma\t2\t2')
n_N > σ^*_H-C [H:20][C:21]#CC.CC#C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC#C.CC#[C-:21] 10=20;20,21=21
σ_H-C > σ^*_H-C [H:10][C:11]#CC.[H:20][C:21]#CC.CC(C)[N-]C(C)C>>[H:10][H:20].CC#[C-:21].CC#[C+:11].CC(C)[N-]C(C)C 10,11=10,20;20,21=21
4286

---

[H:4][C:3]([H:13])([H:14])[C:1](=[O:2])[C:6]([H:15])([H:16])[H:17].[H:18][C:7]([H:19])([H:20])[C:8]([H:21])([C:9]([H:22])([H:23])[H:24])[N-:5][C:10]([H:25])([C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[H:31]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t6\t2; 1\tsigma\t3\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[CH3:23].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH3-:23].[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
4287

---

[H:10004][C:10003]([H:10013])([H:10014])[C:10001](=[O:10002])[C:10006]([H:10015])([H:10016])[H:10017].[H:4][C:3]([H:13])([H:14])[C:1](=[O:2])[C:6]([H:15])([H:16])[H:17].[H:18][C:7]([H:19])([H:20])[C:8]([H:21])([C:9]([H:22])([H:23])[H:24])[N-:5][C:10]([H:25])([C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[H:31]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC(C)[N-:10]C(C)C.CC(=O)C>>[H:20][N:10](C(C)C)C(C)C.CC(=O)C.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH2:10]C(=O)C.[H:20][CH2:21][C:22](=[O:23])C.CC(C)[N-]C(C)C>>[H+:11].[H:20][CH2:10]C(=O)C.CC(C)[N-]C(C)C.C[C:22](=[CH2:21])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4289

---

[H:4][C:3]([H:13])([H:14])[C:1](=[O:2])[Cl:6].[H:15][C:7]([H:16])([H:17])[C:8]([H:18])([C:9]([H:19])([H:20])[H:21])[N-:5][C:10]([H:22])([C:11]([H:23])([H:24])[H:25])[C:12]([H:26])([H:27])[H:28]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])Cl.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2:21]=[C:22]([O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])Cl.[CH3:10][CH:11](C)[N-]C(C)C>>[H:20][CH3:10].C[CH+:11][N-]C(C)C.[CH2:21]=[C:22]([O-:23])Cl 10,11=10,20;20,21=21,22;22,23=23
4290

---

[H:10004][C:10003]([H:10013])([H:10014])[C:10001](=[O:10002])[Cl:10006].[H:4][C:3]([H:13])([H:14])[C:1](=[O:2])[Cl:6].[H:15][C:7]([H:16])([H:17])[C:8]([H:18])([C:9]([H:19])([H:20])[H:21])[N-:5][C:10]([H:22])([C:11]([H:23])([H:24])[H:25])[C:12]([H:26])([H:27])[H:28]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])Cl.CC(C)[N-:10]C(C)C.CC(=O)Cl>>[H:20][N:10](C(C)C)C(C)C.CC(=O)Cl.[CH2:21]=[C:22]([O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH2:10]C(=O)Cl.[H:20][CH2:21][C:22](=[O:23])Cl.CC(C)[N-]C(C)C>>[H+:11].[H:20][CH2:10]C(=O)Cl.CC(C)[N-]C(C)C.[CH2:21]=[C:22]([O-:23])Cl 10,11=10,20;20,21=21,22;22,23=23
4292

---

[H:2]/[C:3](=[C:4](\[C:6]([H:14])([H:15])[H:16])/[Br:5])/[C:7]([H:17])([H:18])[H:19].[H:20][C:8]([H:21])([H:22])[C:9]([H:23])([C:10]([H:24])([H:25])[H:26])[N-:1][C:11]([H:27])([C:12]([H:28])([H:29])[H:30])[C:13]([H:31])([H:32])[H:33]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20]/[C:21](=[C:22](\C)/[Br:23])/C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22]#[C:21]C.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-Br C/C=[C:20](/C)\[Br:21].CC(C)[N-:10]C(C)C>>C/C=[C:20](/C)\[N:10](C(C)C)C(C)C.[Br-:21] 10=20;20,21=21
4303

---

[H:2]/[C:3](=[C:4](\[C:6]([H:14])([H:15])[H:16])/[Br:5])/[C:7]([H:17])([H:18])[H:19].[H:20][C:8]([H:21])([H:22])[C:9]([H:23])([C:10]([H:24])([H:25])[H:26])[N-:1][C:11]([H:27])([C:12]([H:28])([H:29])[H:30])[C:13]([H:31])([H:32])[H:33]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('8\tsigma\t9\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20]/[C:21](=[C:22](\C)/[Br:23])/C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22]#[C:21]C.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20]/[C:21](=[C:22](\C)/[Br:23])/C.[CH3:10][CH:11](C)[N-]C(C)C>>[H:20][CH3:10].C[CH+:11][N-]C(C)C.C[C:22]#[C:21]C.[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
4303

---

[H:19][C:8]([H:20])([H:21])[C:9]([H:22])([C:10]([H:23])([H:24])[H:25])[N-:1][C:11]([H:26])([C:12]([H:27])([H:28])[H:29])[C:13]([H:30])([H:31])[H:32].[H:2][C:3]([H:14])([H:15])[C:4]([C:6]([H:16])([H:17])[H:18])([Br:7])[Br:5]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '19\tsigma\t8\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH2:21][C:22](C)(Br)[Br:23].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22](=[CH2:21])Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH2:21]C(C)[N-:10]C(C)C.CC(C)(Br)Br>>[H:20][N:10](C(C)C)C(C)[CH2-:21].CC(C)(Br)Br 10=20;20,21=21
4306

---

[H:19][C:8]([H:20])([H:21])[C:9]([H:22])([C:10]([H:23])([H:24])[H:25])[N-:1][C:11]([H:26])([C:12]([H:27])([H:28])[H:29])[C:13]([H:30])([H:31])[H:32].[H:10002][C:10003]([H:10014])([H:10015])[C:10004]([C:10006]([H:10016])([H:10017])[H:10018])([Br:10007])[Br:10005].[H:2][C:3]([H:14])([H:15])[C:4]([C:6]([H:16])([H:17])[H:18])([Br:7])[Br:5]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10002\tsigma\t10003\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH2:21][C:22](C)(Br)[Br:23].CC(C)[N-:10]C(C)C.CC(C)(Br)Br>>[H:20][N:10](C(C)C)C(C)C.C[C:22](=[CH2:21])Br.CC(C)(Br)Br.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Br [H:10][CH2:11]C(C)(Br)Br.[H:20][CH2:21][C:22](C)(Br)[Br:23].CC(C)[N-]C(C)C>>[H:10][H:20].CC(C)[N-]C(C)C.C[C:22](=[CH2:21])Br.CC([CH2+:11])(Br)Br.[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
4308

---

[H:2][C:3](=[C:4]([C:6]([H:14])([H:15])[H:16])[Br:5])[H:13].[H:17][C:7]([H:18])([H:19])[C:8]([H:20])([C:9]([H:21])([H:22])[H:23])[N-:1][C:10]([H:24])([C:11]([H:25])([H:26])[H:27])[C:12]([H:28])([H:29])[H:30]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t14\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]=[C:22](C)[Br:23].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22]#[CH:21].[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][CH2:20]C(=C)Br.CC(C)[N-:10]C(C)C>>[H-:21].CC(C)[N:10]([CH2:20]C(=C)Br)C(C)C 10=20;20,21=21
4309

---

[H:22][C:8]1([C:7]([C:6]([C@:3]([C@:4]([C:9]1([H:24])[H:25])([H:10])[Br:5])([H:2])[Br:11])([H:18])[H:19])([H:20])[H:21])[H:23].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[N-:1][C:15]([H:33])([C:16]([H:34])([H:35])[H:36])[C:17]([H:37])([H:38])[H:39]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][C@@:21]1(CCCC[C@H:22]1[Br:23])Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C1CC[C@@:21](=[C@H:22]C1)Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC(C)[N-:10]C(C)C.C1C[CH2:21][C@@H:20]([C@@H](C1)Br)Br>>CC(C)[N:10](C(C)C)[C@H:20]([C@@H](CCC[CH2-:21])Br)Br 10=20;20,21=21
4312

---

[H:22][C:8]1([C:7]([C:6]([C@:3]([C@:4]([C:9]1([H:24])[H:25])([H:10])[Br:5])([H:2])[Br:11])([H:18])[H:19])([H:20])[H:21])[H:23].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[N-:1][C:15]([H:33])([C:16]([H:34])([H:35])[H:36])[C:17]([H:37])([H:38])[H:39]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '18\tsigma\t6\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][C@@:21]1(CCCC[C@H:22]1[Br:23])Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C1CC[C@@:21](=[C@H:22]C1)Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH:21]1CCC[C@H]([C@H]1Br)Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C1C[CH-:21][C@@H]([C@@H](C1)Br)Br 10=20;20,21=21
4312

---

[H:23][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:21])[H:22])([H:2])[C:13]([H:30])([H:31])[C:14]([H:32])([H:33])[H:34])([H:11])[Cl:5])([H:10])[C:12]([H:27])([H:28])[H:29])([H:25])[H:26])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([C:17]([H:39])([H:40])[H:41])[N-:1][C:18]([H:42])([C:19]([H:43])([H:44])[H:45])[C:20]([H:46])([H:47])[H:48]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '23\tsigma\t7\t2; 6\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1C[C@@H]([C@@H]([C@H:23]([CH2:22]1)CC)Cl)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[C@H-:23][C@H]([C@@H](C)C[CH:21]=[CH2:22])Cl 10=20;20,21=21,22;22,23=23
4316

---

[H:23][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:21])[H:22])([H:2])[C:13]([H:30])([H:31])[C:14]([H:32])([H:33])[H:34])([H:11])[Cl:5])([H:10])[C:12]([H:27])([H:28])[H:29])([H:25])[H:26])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([C:17]([H:39])([H:40])[H:41])[N-:1][C:18]([H:42])([C:19]([H:43])([H:44])[H:45])[C:20]([H:46])([H:47])[H:48]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '27\tsigma\t12\t2; 9\tsigma\t10\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@:22]1(CCC[C@@H]([C@H]1Cl)CC)[H:23].CC(C)[N-:10]C(C)C>>[H-:23].[H:20][N:10](C(C)C)C(C)C.CC[C@H]1CCC[C@:22](=[CH2:21])[C@@H]1Cl 10=20;20,21=21,22;22,23=23
4316

---

[H:23][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:21])[H:22])([H:2])[C:13]([H:30])([H:31])[C:14]([H:32])([H:33])[H:34])([H:11])[Cl:5])([H:10])[C:12]([H:27])([H:28])[H:29])([H:25])[H:26])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([C:17]([H:39])([H:40])[H:41])[N-:1][C:18]([H:42])([C:19]([H:43])([H:44])[H:45])[C:20]([H:46])([H:47])[H:48]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-Cl CC[C@H]1CCC[C@@H]([C@@H:20]1[Cl:21])C.CC(C)[N-:10]C(C)C>>CC[C@H]1CCC[C@@H]([C@H:20]1[N:10](C(C)C)C(C)C)C.[Cl-:21] 10=20;20,21=21
4316

---

[H:23][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:21])[H:22])([H:2])[C:13]([H:30])([H:31])[C:14]([H:32])([H:33])[H:34])([H:11])[Cl:5])([H:10])[C:12]([H:27])([H:28])[H:29])([H:25])[H:26])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([C:17]([H:39])([H:40])[H:41])[N-:1][C:18]([H:42])([C:19]([H:43])([H:44])[H:45])[C:20]([H:46])([H:47])[H:48]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '15\tsigma\t16\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC[C@H]1CCC[C@@H]([C@@H]1Cl)C.[CH3:20][CH:21](C)[N-:10]C(C)C>>CC[C@H]1CCC[C@@H]([C@@H]1Cl)C.C[CH-:21][N:10]([CH3:20])C(C)C 10=20;20,21=21
4316

---

[H:23][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:21])[H:22])([H:2])[C:13]([H:30])([H:31])[C:14]([H:32])([H:33])[H:34])([H:11])[Cl:5])([H:10])[C:12]([H:27])([H:28])[H:29])([H:25])[H:26])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([C:17]([H:39])([H:40])[H:41])[N-:1][C:18]([H:42])([C:19]([H:43])([H:44])[H:45])[C:20]([H:46])([H:47])[H:48]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('38\tsigma\t16\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.[H:10][C:11](C)(C)[N-]C(C)C>>[H:20][H:10].CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.CC(C)[N-][C+:11](C)C.[Cl-:23] 10,11=10,20;20,21=21,22;22,23=23
4316

---

[H:23][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:21])[H:22])([H:2])[C:13]([H:30])([H:31])[C:14]([H:32])([H:33])[H:34])([H:11])[Cl:5])([H:10])[C:12]([H:27])([H:28])[H:29])([H:25])[H:26])[H:24].[H:10035][C:10015]([H:10036])([H:10037])[C:10016]([H:10038])([C:10017]([H:10039])([H:10040])[H:10041])[N-:10001][C:10018]([H:10042])([C:10019]([H:10043])([H:10044])[H:10045])[C:10020]([H:10046])([H:10047])[H:10048].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([C:17]([H:39])([H:40])[H:41])[N-:1][C:18]([H:42])([C:19]([H:43])([H:44])[H:45])[C:20]([H:46])([H:47])[H:48]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10042\tsigma\t10018\t2; 10001\tsigma\t10016\t2')
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.CC(C)[N-]C(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.CC(C)[N-]C(C)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_N-C [H:20][C:21](C)(C)[N-:22][CH:23](C)C.CC[C@H]1CCC[C@@H]([C@@H]1Cl)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[C@H]1CCC[C@@H]([C@@H]1Cl)C.C[CH-:23]C.C[C:21](=[N-:22])C 10=20;20,21=21,22;22,23=23
4317

---

[H:19][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:18])([C:10]([H:23])([H:24])[H:25])[Br:5])([H:9])[Br:11])([H:21])[H:22])[H:20].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[N-:1][C:15]([H:33])([C:16]([H:34])([H:35])[H:36])[C:17]([H:37])([H:38])[H:39]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC(C)[N-:10]C(C)C.C[C@]1([CH2:21][CH2:20]C[C@H]1Br)Br>>CC(C)[N:10]([CH2:20]C[C@H]([C@@](C)([CH2-:21])Br)Br)C(C)C 10=20;20,21=21
4321

---

[H:19][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:18])([C:10]([H:23])([H:24])[H:25])[Br:5])([H:9])[Br:11])([H:21])[H:22])[H:20].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[N-:1][C:15]([H:33])([C:16]([H:34])([H:35])[H:36])[C:17]([H:37])([H:38])[H:39]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t19\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][CH:20]1C[C@H]([C@](C1)(C)Br)Br.CC(C)[N-:10]C(C)C>>[H-:21].CC(C)[N:10]([CH:20]1C[C@H]([C@](C1)(C)Br)Br)C(C)C 10=20;20,21=21
4321

---

[H:19][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:18])([C:10]([H:23])([H:24])[H:25])[Br:5])([H:9])[Br:11])([H:21])[H:22])[H:20].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[N-:1][C:15]([H:33])([C:16]([H:34])([H:35])[H:36])[C:17]([H:37])([H:38])[H:39]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tsigma\t8\t2; 7\tsigma\t6\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][C@:21]1([CH2:22][CH2:23]C[C@@]1(C)Br)Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@](C[CH2-:23])([C@@:21](=[CH2:22])Br)Br 10=20;20,21=21,22;22,23=23
4321

---

[H:19][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:18])([C:10]([H:23])([H:24])[H:25])[Br:5])([H:9])[Br:11])([H:21])[H:22])[H:20].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[N-:1][C:15]([H:33])([C:16]([H:34])([H:35])[H:36])[C:17]([H:37])([H:38])[H:39]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tsigma\t8\t2; 4\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(CC[CH2:23][C@@:22]1(C)Br)Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@:22](=[C@@:21](CC[CH2-:23])Br)Br 10=20;20,21=21,22;22,23=23
4321

---

[H:19][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:18])([C:10]([H:23])([H:24])[H:25])[Br:5])([H:9])[Br:11])([H:21])[H:22])[H:20].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[N-:1][C:15]([H:33])([C:16]([H:34])([H:35])[H:36])[C:17]([H:37])([H:38])[H:39]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '26\tsigma\t12\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH2:21]C(C)[N-:10]C(C)C.C[C@]1(CCC[C@H]1Br)Br>>[H:20][N:10](C(C)C)C(C)[CH2-:21].C[C@]1(CCC[C@H]1Br)Br 10=20;20,21=21
4321

---

[H:19][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:18])([C:10]([H:23])([H:24])[H:25])[Br:5])([H:9])[Br:11])([H:21])[H:22])[H:20].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[N-:1][C:15]([H:33])([C:16]([H:34])([H:35])[H:36])[C:17]([H:37])([H:38])[H:39]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('7\tsigma\t6\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1[CH2:11][CH2:10][C@H]([C@:22]1(C)[Br:23])Br.CC(C)[N-]C(C)C>>[H:20][CH2:10][C@H]([C@@:22](=[CH:21][CH2+:11])C)Br.CC(C)[N-]C(C)C.[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
4321

---

[H:19][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:18])([C:10]([H:23])([H:24])[H:25])[Br:5])([H:9])[Br:11])([H:21])[H:22])[H:20].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[N-:1][C:15]([H:33])([C:16]([H:34])([H:35])[H:36])[C:17]([H:37])([H:38])[H:39]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('8\tsigma\t11\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-Br > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H:10]([C@:22]1(C)[Br:23])[Br:11].CC(C)[N-]C(C)C>>[H][C@@:10]1(CC[CH:21]=[C@:22]1C)[H:20].CC(C)[N-]C(C)C.[Br-:23].[Br+:11] 10,11=10,20;20,21=21,22;22,23=23
4321

---

[H:19][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:18])([C:10]([H:23])([H:24])[H:25])[Br:5])([H:9])[Br:11])([H:21])[H:22])[H:20].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[N-:1][C:15]([H:33])([C:16]([H:34])([H:35])[H:36])[C:17]([H:37])([H:38])[H:39]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('12\tsigma\t13\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.[CH3:10][CH:11](C)[N-]C(C)C>>[H:20][CH3:10].C[CH+:11][N-]C(C)C.C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
4321

---

[H:19][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:18])([C:10]([H:23])([H:24])[H:25])[Br:5])([H:9])[Br:11])([H:21])[H:22])[H:20].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[N-:1][C:15]([H:33])([C:16]([H:34])([H:35])[H:36])[C:17]([H:37])([H:38])[H:39]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH:21]1CC[C@H]([C@]1(C)Br)Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@]1([CH-:21]CC[C@H]1Br)Br 10=20;20,21=21
4326

---

[H:19][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:18])([C:10]([H:23])([H:24])[H:25])[Br:5])([H:9])[Br:11])([H:21])[H:22])[H:20].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[N-:1][C:15]([H:33])([C:16]([H:34])([H:35])[H:36])[C:17]([H:37])([H:38])[H:39]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t2\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][CH:20]1CC[C@H]([C@]1(C)Br)Br.CC(C)[N-:10]C(C)C>>[H-:21].CC(C)[N:10]([CH:20]1CC[C@H]([C@]1(C)Br)Br)C(C)C 10=20;20,21=21
4326

---

[H:19][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:18])([C:10]([H:23])([H:24])[H:25])[Br:5])([H:9])[Br:11])([H:21])[H:22])[H:20].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[N-:1][C:15]([H:33])([C:16]([H:34])([H:35])[H:36])[C:17]([H:37])([H:38])[H:39]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC(C)[N-:10]C(C)C.C[C@:21]1([CH2:20]CC[C@H]1Br)Br>>CC(C)[N:10]([CH2:20]CC[C@H]([C@-:21](C)Br)Br)C(C)C 10=20;20,21=21
4326

---

[H:19][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:18])([C:10]([H:23])([H:24])[H:25])[Br:5])([H:9])[Br:11])([H:21])[H:22])[H:20].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[N-:1][C:15]([H:33])([C:16]([H:34])([H:35])[H:36])[C:17]([H:37])([H:38])[H:39]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '23\tsigma\t10\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH2:21][C@:22]1(CCC[C@H]1Br)[Br:23].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2:21]=[C@@:22]1CCC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
4326

---

[H:19][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:18])([C:10]([H:23])([H:24])[H:25])[Br:5])([H:9])[Br:11])([H:21])[H:22])[H:20].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[N-:1][C:15]([H:33])([C:16]([H:34])([H:35])[H:36])[C:17]([H:37])([H:38])[H:39]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t23\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][CH2:20][C@]1(CCC[C@H]1Br)Br.CC(C)[N-:10]C(C)C>>[H-:21].CC(C)[N:10]([CH2:20][C@]1(CCC[C@H]1Br)Br)C(C)C 10=20;20,21=21
4326

---

[H:19][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:18])([C:10]([H:23])([H:24])[H:25])[Br:5])([H:9])[Br:11])([H:21])[H:22])[H:20].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[N-:1][C:15]([H:33])([C:16]([H:34])([H:35])[H:36])[C:17]([H:37])([H:38])[H:39]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_Br-C CC(C)[N-:10]C(C)C.C[C@:21]1(CCC[C@H]1Br)[Br:20]>>C[C@-:21]1CCC[C@H]1Br.CC(C)[N:10](C(C)C)[Br:20] 10=20;20,21=21
4326

---

[H:19][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:18])([C:10]([H:23])([H:24])[H:25])[Br:5])([H:9])[Br:11])([H:21])[H:22])[H:20].[H:26][C:12]([H:27])([H:28])[C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[N-:1][C:15]([H:33])([C:16]([H:34])([H:35])[H:36])[C:17]([H:37])([H:38])[H:39]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('26\tsigma\t12\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Br [H:10][CH2:11]C(C)[N-]C(C)C.[H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br>>[H:20][H:10].C[C@@:22]1=[CH:21]CC[C@H]1Br.CC(C)[N-]C(C)[CH2+:11].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
4326

---

[H:3][C:2]#[C:1][C:4]([H:17])([H:18])[O:6][Si:7]([C:8]([H:19])([H:20])[H:21])([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27].[H:28][C:11]([H:29])([H:30])[C:12]([H:31])([C:13]([H:32])([H:33])[H:34])[N-:5][C:14]([H:35])([C:15]([H:36])([H:37])[H:38])[C:16]([H:39])([H:40])[H:41]
('5\tsp3\tNone\t2', '3\tsigma\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_N > σ^*_H-C [H:20][C:21]#CCO[Si](C)(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[Si](C)(C)OCC#[C-:21] 10=20;20,21=21
n_N > σ^*_C-C [CH3:20][CH:21](C)[N-:10]C(C)C.C[Si](C)(C)OCC#C>>C[CH-:21][N:10]([CH3:20])C(C)C.C[Si](C)(C)OCC#C 10=20;20,21=21
4331

---

[H:3][C:2]#[C:1][C:4]([H:17])([H:18])[O:6][Si:7]([C:8]([H:19])([H:20])[H:21])([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27].[H:28][C:11]([H:29])([H:30])[C:12]([H:31])([C:13]([H:32])([H:33])[H:34])[N-:5][C:14]([H:35])([C:15]([H:36])([H:37])[H:38])[C:16]([H:39])([H:40])[H:41]
('5\tsp3\tNone\t2', '3\tsigma\t2\t2') ('6\tsigma\t7\t2', '3\tsigma\t2\t2')
n_N > σ^*_H-C [H:20][C:21]#CCO[Si](C)(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[Si](C)(C)OCC#[C-:21] 10=20;20,21=21
σ_O-Si > σ^*_H-C [H:20][C:21]#CC[O:10][Si:11](C)(C)C.CC(C)[N-]C(C)C>>[H:20][O:10]CC#[C-:21].CC(C)[N-]C(C)C.C[Si+:11](C)C 10,11=10,20;20,21=21
4331

---

[H:3][C:2]#[C:1][C:4]([H:17])([H:18])[O:6][Si:7]([C:8]([H:19])([H:20])[H:21])([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27].[H:28][C:11]([H:29])([H:30])[C:12]([H:31])([C:13]([H:32])([H:33])[H:34])[N-:5][C:14]([H:35])([C:15]([H:36])([H:37])[H:38])[C:16]([H:39])([H:40])[H:41]
('5\tsp3\tNone\t2', '3\tsigma\t2\t2') ('8\tsigma\t7\t2', '3\tsigma\t2\t2')
n_N > σ^*_H-C [H:20][C:21]#CCO[Si](C)(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[Si](C)(C)OCC#[C-:21] 10=20;20,21=21
σ_C-Si > σ^*_H-C [H:20][C:21]#CCO[Si:11]([CH3:10])(C)C.CC(C)[N-]C(C)C>>[H:20][CH3:10].CC(C)[N-]C(C)C.C[Si+:11](C)OCC#[C-:21] 10,11=10,20;20,21=21
4331

---

[H:3][C:2]#[C:1][C:4]([H:17])([H:18])[O:6][Si:7]([C:8]([H:19])([H:20])[H:21])([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27].[H:28][C:11]([H:29])([H:30])[C:12]([H:31])([C:13]([H:32])([H:33])[H:34])[N-:5][C:14]([H:35])([C:15]([H:36])([H:37])[H:38])[C:16]([H:39])([H:40])[H:41]
('5\tsp3\tNone\t2', '3\tsigma\t2\t2') ('19\tsigma\t8\t2', '3\tsigma\t2\t2')
n_N > σ^*_H-C [H:20][C:21]#CCO[Si](C)(C)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[Si](C)(C)OCC#[C-:21] 10=20;20,21=21
σ_H-C > σ^*_H-C [H:10][CH2:11][Si](C)(C)OCC#[C:21][H:20].CC(C)[N-]C(C)C>>[H:20][H:10].CC(C)[N-]C(C)C.C[Si](C)([CH2+:11])OCC#[C-:21] 10,11=10,20;20,21=21
4331

---

[H:22][C:7]1=[C:8]([C@@:9]([C@:4]([C:3]([C:6]1([H:20])[H:21])([H:2])[H:19])([H:11])[Br:5])([H:10])[C:12]([H:24])([H:25])[H:26])[H:23].[H:27][C:13]([H:28])([H:29])[C:14]([H:30])([C:15]([H:31])([H:32])[H:33])[N-:1][C:16]([H:34])([C:17]([H:35])([H:36])[H:37])[C:18]([H:38])([H:39])[H:40]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC=C[C@H]([C@@H:22]1[Br:23])C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@H]1C=CC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C C[C@@H]1C=CC[CH2:20][C@H:21]1Br.CC(C)[N-:10]C(C)C>>CC(C)[N:10]([CH2:20]CC=C[C@@H](C)[C@H-:21]Br)C(C)C 10=20;20,21=21
4334

---

[H:22][C:7]1=[C:8]([C@@:9]([C@:4]([C:3]([C:6]1([H:20])[H:21])([H:2])[H:19])([H:11])[Br:5])([H:10])[C:12]([H:24])([H:25])[H:26])[H:23].[H:27][C:13]([H:28])([H:29])[C:14]([H:30])([C:15]([H:31])([H:32])[H:33])[N-:1][C:16]([H:34])([C:17]([H:35])([H:36])[H:37])[C:18]([H:38])([H:39])[H:40]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t4\t2; 3\tsigma\t6\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC=C[C@H]([C@@H:22]1[Br:23])C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@H]1C=CC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][C@:21]1([CH2:22][CH2:23]C=C[C@H]1C)Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@H](C=C[CH2-:23])[C@@:21](=[CH2:22])Br 10=20;20,21=21,22;22,23=23
4334

---

[H:22][C:7]1=[C:8]([C@@:9]([C@:4]([C:3]([C:6]1([H:20])[H:21])([H:2])[H:19])([H:11])[Br:5])([H:10])[C:12]([H:24])([H:25])[H:26])[H:23].[H:27][C:13]([H:28])([H:29])[C:14]([H:30])([C:15]([H:31])([H:32])[H:33])[N-:1][C:16]([H:34])([C:17]([H:35])([H:36])[H:37])[C:18]([H:38])([H:39])[H:40]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '22\tsigma\t7\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC=C[C@H]([C@@H:22]1[Br:23])C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@H]1C=CC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][C:21]1=C[C@H]([C@@H](CC1)Br)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@H]1C=[C-:21]CC[C@H]1Br 10=20;20,21=21
4334

---

[H:22][C:7]1=[C:8]([C@@:9]([C@:4]([C:3]([C:6]1([H:20])[H:21])([H:2])[H:19])([H:11])[Br:5])([H:10])[C:12]([H:24])([H:25])[H:26])[H:23].[H:27][C:13]([H:28])([H:29])[C:14]([H:30])([C:15]([H:31])([H:32])[H:33])[N-:1][C:16]([H:34])([C:17]([H:35])([H:36])[H:37])[C:18]([H:38])([H:39])[H:40]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '27\tsigma\t13\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC=C[C@H]([C@@H:22]1[Br:23])C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@H]1C=CC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH2:21]C(C)[N-:10]C(C)C.C[C@@H]1C=CCC[C@H]1Br>>[H:20][N:10](C(C)C)C(C)[CH2-:21].C[C@@H]1C=CCC[C@H]1Br 10=20;20,21=21
4334

---

[H:10022][C:10007]1=[C:10008]([C@@:10009]([C@:10004]([C:10003]([C:10006]1([H:10020])[H:10021])([H:10002])[H:10019])([H:10011])[Br:10005])([H:10010])[C:10012]([H:10024])([H:10025])[H:10026])[H:10023].[H:22][C:7]1=[C:8]([C@@:9]([C@:4]([C:3]([C:6]1([H:20])[H:21])([H:2])[H:19])([H:11])[Br:5])([H:10])[C:12]([H:24])([H:25])[H:26])[H:23].[H:27][C:13]([H:28])([H:29])[C:14]([H:30])([C:15]([H:31])([H:32])[H:33])[N-:1][C:16]([H:34])([C:17]([H:35])([H:36])[H:37])[C:18]([H:38])([H:39])[H:40]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10002\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC=C[C@H]([C@@H:22]1[Br:23])C.C[C@@H]1C=CCC[C@H]1Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@@H]1C=CC[CH:21]=[C@@H:22]1.C[C@@H]1C=CCC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > σ^*_C-Br [H:11][CH:10]1CC=C[C@H]([C@@H]1Br)C.[H:20][CH:21]1CC=C[C@H]([C@@H:22]1[Br:23])C.CC(C)[N-]C(C)C>>[H+:11].[H:20][CH:10]1CC=C[C@H]([C@@H]1Br)C.C[C@@H]1C=CC[CH:21]=[C@@H:22]1.CC(C)[N-]C(C)C.[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
4336

---

[H:28]/[C:12](=[C:13](\[H:29])/[C:14]([H:30])([H:31])[H:32])/[C@@:3]1([C:7]([C:8]([C:9]([C:6]([C@@:4]1([H:11])[Br:5])([H:10])[H:27])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:2].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([C:17]([H:37])([H:38])[H:39])[N-:1][C:18]([H:40])([C:19]([H:41])([H:42])[H:43])[C:20]([H:44])([H:45])[H:46]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '23\tsigma\t8\t2; 7\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])/C=C\C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C=C\[C@@H]1CCC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@H]([C@@H:23]([CH2:22]1)/C=C\C)Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C=C\[C@H-:23][C@@H](CC[CH:21]=[CH2:22])Br 10=20;20,21=21,22;22,23=23
4337

---

[H:28]/[C:12](=[C:13](\[H:29])/[C:14]([H:30])([H:31])[H:32])/[C@@:3]1([C:7]([C:8]([C:9]([C:6]([C@@:4]1([H:11])[Br:5])([H:10])[H:27])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:2].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([C:17]([H:37])([H:38])[H:39])[N-:1][C:18]([H:40])([C:19]([H:41])([H:42])[H:43])[C:20]([H:44])([H:45])[H:46]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '25\tsigma\t9\t2; 8\tsigma\t7\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])/C=C\C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C=C\[C@@H]1CCC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@H]([C@@H](C1)Br)/C=C\C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C=C\[C@H]([CH2-:23])[C@@H](C[CH:21]=[CH2:22])Br 10=20;20,21=21,22;22,23=23
4337

---

[H:28]/[C:12](=[C:13](\[H:29])/[C:14]([H:30])([H:31])[H:32])/[C@@:3]1([C:7]([C:8]([C:9]([C:6]([C@@:4]1([H:11])[Br:5])([H:10])[H:27])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:2].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([C:17]([H:37])([H:38])[H:39])[N-:1][C:18]([H:40])([C:19]([H:41])([H:42])[H:43])[C:20]([H:44])([H:45])[H:46]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 9\tsigma\t8\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])/C=C\C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C=C\[C@@H]1CCC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[C@H]([C@@H]1Br)/C=C\C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C=C\[C@H](C[CH2-:23])[C@@H]([CH:21]=[CH2:22])Br 10=20;20,21=21,22;22,23=23
4337

---

[H:28]/[C:12](=[C:13](\[H:29])/[C:14]([H:30])([H:31])[H:32])/[C@@:3]1([C:7]([C:8]([C:9]([C:6]([C@@:4]1([H:11])[Br:5])([H:10])[H:27])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:2].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([C:17]([H:37])([H:38])[H:39])[N-:1][C:18]([H:40])([C:19]([H:41])([H:42])[H:43])[C:20]([H:44])([H:45])[H:46]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t9\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])/C=C\C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C=C\[C@@H]1CCC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C C/C=C\[C@@H]1CC[CH2:21][CH2:20][C@H]1Br.CC(C)[N-:10]C(C)C>>C/C=C\[C@H](CC[CH2-:21])[C@@H]([CH2:20][N:10](C(C)C)C(C)C)Br 10=20;20,21=21
4337

---

[H:28]/[C:12](=[C:13](\[H:29])/[C:14]([H:30])([H:31])[H:32])/[C@@:3]1([C:7]([C:8]([C:9]([C:6]([C@@:4]1([H:11])[Br:5])([H:10])[H:27])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:2].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([C:17]([H:37])([H:38])[H:39])[N-:1][C:18]([H:40])([C:19]([H:41])([H:42])[H:43])[C:20]([H:44])([H:45])[H:46]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])/C=C\C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C=C\[C@@H]1CCC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-Br [H:20][C@:21]1(CCCC[C@H:22]1[Br:23])/C=C\C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C=C\[C@:21]1=[C@H:22]CCCC1.[Br-:23] 10=20;20,21=21,22;22,23=23
4337

---

[H:28]/[C:12](=[C:13](\[H:29])/[C:14]([H:30])([H:31])[H:32])/[C@@:3]1([C:7]([C:8]([C:9]([C:6]([C@@:4]1([H:11])[Br:5])([H:10])[H:27])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:2].[H:33][C:15]([H:34])([H:35])[C:16]([H:36])([C:17]([H:37])([H:38])[H:39])[N-:1][C:18]([H:40])([C:19]([H:41])([H:42])[H:43])[C:20]([H:44])([H:45])[H:46]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])/C=C\C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C=C\[C@@H]1CCC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][C@:21]1(CCCC[C@H]1/C=C\C)Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C=C\[C@@H]1CCCC[C@-:21]1Br 10=20;20,21=21
4337

---

[H:17][C:6]([H:18])([C:7]#[C-:8])[C:3]([H:2])([H:16])[C:4]([H:19])([H:20])[Br:5].[H:21][C:12]([H:22])([C:11]#[C-:1])[C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[Br:15].[Li+:9].[Li+:10]
('1\tsp\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp\tNone\t2', '19\tsigma\t4\t2; 3\tsigma\t2\t2')
n_C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](CC#[C-])[CH2:22][Br:23].[Li+].[Li+].[C-:10]#CCCCBr>>[H:20][C:10]#CCCCBr.[Li+].[Li+].[CH2:22]=[CH:21]CC#[C-].[Br-:23] 10=20;20,21=21,22;22,23=23
n_C > σ^*_H-C > σ^*_C-H [H:23][CH:22](CC#[C-])[CH:21]([H:20])Br.[Li+].[Li+].[C-:10]#CCCCBr>>[H-:23].[H:20][C:10]#CCCCBr.[Li+].[Li+].[C-]#CC[CH:22]=[CH:21]Br 10=20;20,21=21,22;22,23=23
4340

---

[H:17][C:6]([H:18])([C:7]#[C-:8])[C:3]([H:2])([H:16])[C:4]([H:19])([H:20])[Br:5].[H:21][C:12]([H:22])([C:11]#[C-:1])[C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[Br:15].[Li+:9].[Li+:10]
('1\tsp\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp\tNone\t2', '4\tsigma\t3\t2')
n_C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](CC#[C-])[CH2:22][Br:23].[Li+].[Li+].[C-:10]#CCCCBr>>[H:20][C:10]#CCCCBr.[Li+].[Li+].[CH2:22]=[CH:21]CC#[C-].[Br-:23] 10=20;20,21=21,22;22,23=23
n_C > σ^*_C-C [Li+].[Li+].[C-]#CC[CH2:21][CH2:20]Br.[C-:10]#CCCCBr>>[Li+].[Li+].[CH2-:21]CC#[C-].C(CC#[C:10][CH2:20]Br)CBr 10=20;20,21=21
4340

---

[H:17][C:6]([H:18])([C:7]#[C-:8])[C:3]([H:2])([H:16])[C:4]([H:19])([H:20])[Br:5].[H:21][C:12]([H:22])([C:11]#[C-:1])[C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[Br:15].[Li+:9].[Li+:10]
('1\tsp\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp\tNone\t2', '5\tsigma\t4\t2')
n_C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](CC#[C-])[CH2:22][Br:23].[Li+].[Li+].[C-:10]#CCCCBr>>[H:20][C:10]#CCCCBr.[Li+].[Li+].[CH2:22]=[CH:21]CC#[C-].[Br-:23] 10=20;20,21=21,22;22,23=23
n_C > σ^*_Br-C [Li+].[Li+].[C-]#CCC[CH2:21][Br:20].[C-:10]#CCCCBr>>[Li+].[Li+].[CH2-:21]CCC#[C-].C(CC#[C:10][Br:20])CBr 10=20;20,21=21
4340

---

[H:17][C:6]([H:18])([C:7]#[C-:8])[C:3]([H:2])([H:16])[C:4]([H:19])([H:20])[Br:5].[H:21][C:12]([H:22])([C:11]#[C-:1])[C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[Br:15].[Li+:9].[Li+:10]
('1\tsp\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp\tNone\t2', '13\tsigma\t12\t2')
n_C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](CC#[C-])[CH2:22][Br:23].[Li+].[Li+].[C-:10]#CCCCBr>>[H:20][C:10]#CCCCBr.[Li+].[Li+].[CH2:22]=[CH:21]CC#[C-].[Br-:23] 10=20;20,21=21,22;22,23=23
n_C > σ^*_C-C [Li+].[Li+].[C-]#CCCCBr.[C-:10]#C[CH2:21][CH2:20]CBr>>[Li+].[Li+].[CH2-:21]C#[C:10][CH2:20]CBr.[C-]#CCCCBr 10=20;20,21=21
4340

---

[H:17][C:6]([H:18])([C:7]#[C-:8])[C:3]([H:2])([H:16])[C:4]([H:19])([H:20])[Br:5].[H:21][C:12]([H:22])([C:11]#[C-:1])[C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[Br:15].[Li+:9].[Li+:10]
('1\tsp\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('13\tsigma\t12\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](CC#[C-])[CH2:22][Br:23].[Li+].[Li+].[C-:10]#CCCCBr>>[H:20][C:10]#CCCCBr.[Li+].[Li+].[CH2:22]=[CH:21]CC#[C-].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](CC#[C-])[CH2:22][Br:23].[Li+].[Li+].[C-]#C[CH2:11][CH2:10]CBr>>[H:20][CH2:10]CBr.[Li+].[Li+].[CH2:22]=[CH:21]CC#[C-].[CH2+:11]C#[C-].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
4340

---

[H:17][C:6]([H:18])([C:7]#[C-:8])[C:3]([H:2])([H:16])[C:4]([H:19])([H:20])[Br:5].[H:21][C:12]([H:22])([C:11]#[C-:1])[C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[Br:15].[Li+:9].[Li+:10]
('1\tsp\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('15\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](CC#[C-])[CH2:22][Br:23].[Li+].[Li+].[C-:10]#CCCCBr>>[H:20][C:10]#CCCCBr.[Li+].[Li+].[CH2:22]=[CH:21]CC#[C-].[Br-:23] 10=20;20,21=21,22;22,23=23
n_Br > σ^*_H-C > σ^*_C-Br [H:20][CH:21](CC#[C-])[CH2:22][Br:23].[Li+].[Li+].[C-]#CCCC[Br:10]>>[H:20][Br+:10]CCCC#[C-].[Li+].[Li+].[CH2:22]=[CH:21]CC#[C-].[Br-:23] 10=20;20,21=21,22;22,23=23
4340

---

[H:21][C:10]([H:22])([H:23])[C:11]([H:24])([C:12]([H:25])([H:26])[H:27])[N-:1][C:13]([H:28])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34].[H:17][C:6]([H:18])([C:7]#[C-:8])[C:3]([H:2])([H:16])[C:4]([H:19])([H:20])[Br:5].[Li+:9]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t21\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21](CC#[C-])[CH2:22][Br:23].[Li+].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[Li+].[CH2:22]=[CH:21]CC#[C-].[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][CH2:20]C(C)[N-:10]C(C)C.[Li+].[C-]#CCCCBr>>[H-:21].[Li+].CC1[CH2:20][N:10]1C(C)C.[C-]#CCCCBr 10=20;20,21=21
4343

---

[H:2][C:3]([H:14])([C:6]([H:15])([H:16])[O-:7])[C:4]([H:17])([H:18])[Br:5].[H:19][C:10]([H:20])([C:11]([H:21])([H:22])[O-:1])[C:12]([H:23])([H:24])[Br:13].[Li+:8].[Li+:9]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C[O-])[CH2:22][Br:23].[Li+].[Li+].C(C[O-:10])CBr>>[H:20][O:10]CCCBr.[Li+].[Li+].[CH2:22]=[CH:21]C[O-].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]([CH2:22][O-:23])CBr.[Li+].[Li+].C(C[O-:10])CBr>>[H:20][O:10]CCCBr.[Li+].[Li+].[CH2:22]=[CH:21]CBr.[O-2:23] 10=20;20,21=21,22;22,23=23
4346

---

[H:2][C:3]([H:14])([C:6]([H:15])([H:16])[O-:7])[C:4]([H:17])([H:18])[Br:5].[H:19][C:10]([H:20])([C:11]([H:21])([H:22])[O-:1])[C:12]([H:23])([H:24])[Br:13].[Li+:8].[Li+:9]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t19\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C[O-])[CH2:22][Br:23].[Li+].[Li+].C(C[O-:10])CBr>>[H:20][O:10]CCCBr.[Li+].[Li+].[CH2:22]=[CH:21]C[O-].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C[O-:10])CBr.[Li+].[Li+].C(C[O-])CBr>>[H-:21].[Li+].[Li+].C1[CH:20]([O:10]1)CBr.C(C[O-])CBr 10=20;20,21=21
4346

---

[H:2][C:3]([H:14])([C:6]([H:15])([H:16])[O-:7])[C:4]([H:17])([H:18])[Br:5].[H:19][C:10]([H:20])([C:11]([H:21])([H:22])[O-:1])[C:12]([H:23])([H:24])[Br:13].[Li+:8].[Li+:9]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C[O-])[CH2:22][Br:23].[Li+].[Li+].C(C[O-:10])CBr>>[H:20][O:10]CCCBr.[Li+].[Li+].[CH2:22]=[CH:21]C[O-].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [Li+].[Li+].C(C[O-])CBr.[CH2:21]([CH2:20][O-:10])CBr>>[Li+].[Li+].[CH2-:21]CBr.[CH2:20]=[O:10].C(C[O-])CBr 10=20;20,21=21
4346

---

[H:20][C:9]([H:21])([H:22])[C:10]([H:23])([C:11]([H:24])([H:25])[H:26])[N-:1][C:12]([H:27])([C:13]([H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33].[H:2][C:3]([H:15])([C:6]([H:16])([H:17])[O-:7])[C:4]([H:18])([H:19])[Br:5].[Li+:8]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C[O-])[CH2:22][Br:23].[Li+].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[Li+].[CH2:22]=[CH:21]C[O-].[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C [Li+].CC(C)[N-:10]C(C)C.[CH2:20]([CH2:21][O-])CBr>>[Li+].CC(C)[N:10]([CH2:20]CBr)C(C)C.[CH2-:21][O-] 10=20;20,21=21
4349

---

[H:21][C:6]([H:22])([H:23])[C:3]([H:2])([H:20])[C:4]([H:24])([H:25])[O:5][S:7](=[O:8])(=[O:9])[C:10]([F:11])([F:12])[F:13].[H:26][C:14]([H:27])([H:28])[C:15]([H:29])([C:16]([H:30])([H:31])[H:32])[N-:1][C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[C:19]([H:37])([H:38])[H:39]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[CH2:22][O:23]S(=O)(=O)C(F)(F)F.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[CH:21]=[CH2:22].C(F)(F)(F)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_F-C CCCOS(=O)(=O)[C:21]([F:20])(F)F.CC(C)[N-:10]C(C)C>>CCCOS(=O)(=O)[C-:21](F)F.CC(C)[N:10](C(C)C)[F:20] 10=20;20,21=21
4352

---

[H:21][C:6]([H:22])([H:23])[C:3]([H:2])([H:20])[C:4]([H:24])([H:25])[O:5][S:7](=[O:8])(=[O:9])[C:10]([F:11])([F:12])[F:13].[H:26][C:14]([H:27])([H:28])[C:15]([H:29])([C:16]([H:30])([H:31])[H:32])[N-:1][C:17]([H:33])([C:18]([H:34])([H:35])[H:36])[C:19]([H:37])([H:38])[H:39]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('15\tsigma\t14\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[CH2:22][O:23]S(=O)(=O)C(F)(F)F.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[CH:21]=[CH2:22].C(F)(F)(F)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[CH2:22][O:23]S(=O)(=O)C(F)(F)F.[CH3:11][CH:10](C)[N-]C(C)C>>[H:20][CH:10](C)[N-]C(C)C.[CH3+:11].C[CH:21]=[CH2:22].C(F)(F)(F)S(=O)(=O)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4352

---

[H:33][c:14]1[c:13]([c:12]([c:17]([c:16]([c:15]1[C:18]([H:36])([H:37])[H:38])[H:34])[H:35])[S:9](=[O:10])(=[O:11])[O:5][C@:4]([H:7])([C:8]([H:29])([H:30])[H:31])[C:3]([H:2])([H:25])[C:6]([H:26])([H:27])[H:28])[H:32].[H:39][C:19]([H:40])([H:41])[C:20]([H:42])([C:21]([H:43])([H:44])[H:45])[N-:1][C:22]([H:46])([C:23]([H:47])([H:48])[H:49])[C:24]([H:50])([H:51])[H:52]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@H:22]=[CH:21]C.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC[C@@H:21]([CH3:20])OS(=O)(=O)c1ccc(cc1)C.CC(C)[N-:10]C(C)C>>CC[C@H-:21]OS(=O)(=O)c1ccc(cc1)C.CC(C)[N:10]([CH3:20])C(C)C 10=20;20,21=21
4355

---

[H:33][c:14]1[c:13]([c:12]([c:17]([c:16]([c:15]1[C:18]([H:36])([H:37])[H:38])[H:34])[H:35])[S:9](=[O:10])(=[O:11])[O:5][C@:4]([H:7])([C:8]([H:29])([H:30])[H:31])[C:3]([H:2])([H:25])[C:6]([H:26])([H:27])[H:28])[H:32].[H:39][C:19]([H:40])([H:41])[C:20]([H:42])([C:21]([H:43])([H:44])[H:45])[N-:1][C:22]([H:46])([C:23]([H:47])([H:48])[H:49])[C:24]([H:50])([H:51])[H:52]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '29\tsigma\t8\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@H:22]=[CH:21]C.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH2:21][C@H](CC)OS(=O)(=O)c1ccc(cc1)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[C@@H]([CH2-:21])OS(=O)(=O)c1ccc(cc1)C 10=20;20,21=21
4355

---

[H:33][c:14]1[c:13]([c:12]([c:17]([c:16]([c:15]1[C:18]([H:36])([H:37])[H:38])[H:34])[H:35])[S:9](=[O:10])(=[O:11])[O:5][C@:4]([H:7])([C:8]([H:29])([H:30])[H:31])[C:3]([H:2])([H:25])[C:6]([H:26])([H:27])[H:28])[H:32].[H:39][C:19]([H:40])([H:41])[C:20]([H:42])([C:21]([H:43])([H:44])[H:45])[N-:1][C:22]([H:46])([C:23]([H:47])([H:48])[H:49])[C:24]([H:50])([H:51])[H:52]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C@H:22]=[CH:21]C.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=[O:10])(=O)c1ccc(cc1)C.CC(C)[N-]C(C)C>>[H:20][O+:10]=S(=O)(c1ccc(cc1)C)[O-:23].C[C@H:22]=[CH:21]C.CC(C)[N-]C(C)C 10=20;20,21=21,22;22,23=23
4355

---

[H:10033][c:10014]1[c:10013]([c:10012]([c:10017]([c:10016]([c:10015]1[C:10018]([H:10036])([H:10037])[H:10038])[H:10034])[H:10035])[S:10009](=[O:10010])(=[O:10011])[O:10005][C@:10004]([H:10007])([C:10008]([H:10029])([H:10030])[H:10031])[C:10003]([H:10002])([H:10025])[C:10006]([H:10026])([H:10027])[H:10028])[H:10032].[H:33][c:14]1[c:13]([c:12]([c:17]([c:16]([c:15]1[C:18]([H:36])([H:37])[H:38])[H:34])[H:35])[S:9](=[O:10])(=[O:11])[O:5][C@:4]([H:7])([C:8]([H:29])([H:30])[H:31])[C:3]([H:2])([H:25])[C:6]([H:26])([H:27])[H:28])[H:32].[H:39][C:19]([H:40])([H:41])[C:20]([H:42])([C:21]([H:43])([H:44])[H:45])[N-:1][C:22]([H:46])([C:23]([H:47])([H:48])[H:49])[C:24]([H:50])([H:51])[H:52]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10002\tsigma\t10003\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C.C[C@H:22]=[CH:21]C.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-O [H:10][CH:11](C)[C@@H](C)OS(=O)(=O)c1ccc(cc1)C.[H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.CC(C)[N-]C(C)C>>[H:10][H:20].C[C@H:22]=[CH:21]C.C[CH+:11][C@@H](C)OS(=O)(=O)c1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)[O-:23].CC(C)[N-]C(C)C 10,11=10,20;20,21=21,22;22,23=23
4357

---

[H:16][C:6]([H:17])([H:18])[C:2]([H:14])([H:15])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:11])([H:12])[H:13].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '11\tsigma\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C [H:20][C@@:21](C)(CC)C#N.CC[O-:10]>>[H:20][O:10]CC.CC[C@@-:21](C)C#N 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@:22]([H:23])(CC)C#N.CC[O-:10]>>[H-:23].[H:20][O:10]CC.CC[C@@:22](=[CH2:21])C#N 10=20;20,21=21,22;22,23=23
4358

---

[H:16][C:6]([H:17])([H:18])[C:2]([H:14])([H:15])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:11])([H:12])[H:13].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '11\tsigma\t1\t2; 3\tsigma\t7\t2')
n_O > σ^*_H-C [H:20][C@@:21](C)(CC)C#N.CC[O-:10]>>[H:20][O:10]CC.CC[C@@-:21](C)C#N 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22](CC)[C:23]#N.CC[O-:10]>>[H:20][O:10]CC.CC[C@@H:22]=[CH2:21].[C-:23]#N 10=20;20,21=21,22;22,23=23
4358

---

[H:16][C:6]([H:17])([H:18])[C:2]([H:14])([H:15])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:11])([H:12])[H:13].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tsigma\t2\t2')
n_O > σ^*_H-C [H:20][C@@:21](C)(CC)C#N.CC[O-:10]>>[H:20][O:10]CC.CC[C@@-:21](C)C#N 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21][C@@H](C)C#N.CC[O-:10]>>CC[O:10][CH3:20].C[C@H]([CH2-:21])C#N 10=20;20,21=21
4358

---

[H:16][C:6]([H:17])([H:18])[C:2]([H:14])([H:15])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:11])([H:12])[H:13].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '7\tpi\t8\t2')
n_O > σ^*_H-C [H:20][C@@:21](C)(CC)C#N.CC[O-:10]>>[H:20][O:10]CC.CC[C@@-:21](C)C#N 10=20;20,21=21
n_O > π^*_C#N CC[C@@H](C)[C:20]#[N:21].CC[O-:10]>>CC[C@@H](C)[C:20](=[N-:21])[O:10]CC 10=20;20,21=21
4358

---

[H:16][C:6]([H:17])([H:18])[C:2]([H:14])([H:15])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:11])([H:12])[H:13].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2')
n_O > σ^*_H-C [H:20][C@@:21](C)(CC)C#N.CC[O-:10]>>[H:20][O:10]CC.CC[C@@-:21](C)C#N 10=20;20,21=21
n_O > π^*_N#C CC[C@@H](C)[C:21]#[N:20].CC[O-:10]>>CC[C@@H](C)[C-:21]=[N:20][O:10]CC 10=20;20,21=21
4358

---

[H:16][C:6]([H:17])([H:18])[C:2]([H:14])([H:15])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:11])([H:12])[H:13].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('7\tpi\t8\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][C@@:21](C)(CC)C#N.CC[O-:10]>>[H:20][O:10]CC.CC[C@@-:21](C)C#N 10=20;20,21=21
π_C#N > σ^*_H-C [H:20][C@@:21](C)(CC)[C:10]#[N:11].CC[O-]>>[H:20][C:10](=[N+:11])[C@-:21](C)CC.CC[O-] 10,11=10,20;20,21=21
4358

---

[H:10016][C:10006]([H:10017])([H:10018])[C:10002]([H:10014])([H:10015])[C@:10003]([H:10004])([C:10007]#[N:10008])[C:10001]([H:10011])([H:10012])[H:10013].[H:16][C:6]([H:17])([H:18])[C:2]([H:14])([H:15])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:11])([H:12])[H:13].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10008\tpi\t10007\t2; 10003\tsigma\t10002\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][C@@:21](C)(CC)C#N.CC[C@@H](C)C#N.CC[O-:10]>>[H:20][O:10]CC.CC[C@@H](C)C#N.CC[C@@-:21](C)C#N 10=20;20,21=21
σ_C-C > π_N#C > σ^*_H-C [H:20][C@@:21](C)(CC)C#N.C[CH2:13][C@@H:12](C)[C:11]#[N:10].CC[O-]>>[H:20][N:10]=[C:11]=[C@@H:12]C.C[CH2+:13].CC[C@@-:21](C)C#N.CC[O-] 10,11=10,20;12,13=11,12;20,21=21
4360

---

[H:10016][C:10006]([H:10017])([H:10018])[C:10002]([H:10014])([H:10015])[C@:10003]([H:10004])([C:10007]#[N:10008])[C:10001]([H:10011])([H:10012])[H:10013].[H:16][C:6]([H:17])([H:18])[C:2]([H:14])([H:15])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:11])([H:12])[H:13].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10008\tpi\t10007\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][C@@:21](C)(CC)C#N.CC[C@@H](C)C#N.CC[O-:10]>>[H:20][O:10]CC.CC[C@@H](C)C#N.CC[C@@-:21](C)C#N 10=20;20,21=21
σ_C-H > π_N#C > σ^*_H-C [H:13][C@@:12](C)(CC)[C:11]#[N:10].[H:20][C@@:21](C)(CC)C#N.CC[O-]>>[H+:13].[H:20][N:10]=[C:11]=[C@:12](C)CC.CC[C@@-:21](C)C#N.CC[O-] 10,11=10,20;12,13=11,12;20,21=21
4360

---

[H:17][C:6]([H:18])([H:19])[C:2]([H:15])([H:16])[C@@:3]([H:4])([C:1]([H:12])([H:13])[H:14])[N+:7](=[O:8])[O-:9].[H:20][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tsigma\t6\t2')
n_O > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20][C@@H](C)[N+](=O)[O-].CC[O-:10]>>[CH3-:21].CC[O:10][CH2:20][C@@H](C)[N+](=O)[O-] 10=20;20,21=21
4361

---

[H:17][C:6]([H:18])([H:19])[C:2]([H:15])([H:16])[C@@:3]([H:4])([C:1]([H:12])([H:13])[H:14])[N+:7](=[O:8])[O-:9].[H:20][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('2\tsigma\t6\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
σ_C-C > σ^*_H-C [H:20][C@@:21](C)([CH2:10][CH3:11])[N+](=O)[O-].CC[O-]>>[H:20][CH2:10][C@@-:21](C)[N+](=O)[O-].[CH3+:11].CC[O-] 10,11=10,20;20,21=21
4361

---

[H:17][C:6]([H:18])([H:19])[C:2]([H:15])([H:16])[C@@:3]([H:4])([C:1]([H:12])([H:13])[H:14])[N+:7](=[O:8])[O-:9].[H:20][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsigma\t11\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
σ_O-C > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].C[CH2:11][O-:10]>>[H:20][O-:10].C[CH2+:11].CC[C@@-:21](C)[N+](=O)[O-] 10,11=10,20;20,21=21
4361

---

[H:17][C:6]([H:18])([H:19])[C:2]([H:15])([H:16])[C@@:3]([H:4])([C:1]([H:12])([H:13])[H:14])[N+:7](=[O:8])[O-:9].[H:20][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('23\tsigma\t11\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
σ_H-C > σ^*_H-C [H:10][CH:11](C)[O-].[H:20][C@@:21](C)(CC)[N+](=O)[O-]>>[H:20][H:10].CC[C@@-:21](C)[N+](=O)[O-].C[CH+:11][O-] 10,11=10,20;20,21=21
4361

---

[H:16][C:5]1=[C:6]([C:1](=[N:2][C:7](=[C:8]1[H:19])[H:18])[Cl:9])[H:17].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '2\tsigma\t7\t2')
n_O > π^*_C=N CC[O-:10].C1=C[C:20](=[N:21]C=C1)Cl>>CC[O:10][C:20]1(C=CC=C[N-:21]1)Cl 10=20;20,21=21
n_O > σ^*_N-C CC[O-:10].C1=CC(=[N:20][CH:21]=C1)Cl>>CC[O:10][N:20]=C(C=CC=[CH-:21])Cl 10=20;20,21=21
4364

---

[H:16][C:5]1=[C:6]([C:1](=[N:2][C:7](=[C:8]1[H:19])[H:18])[Cl:9])[H:17].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '16\tsigma\t5\t2')
n_O > π^*_C=N CC[O-:10].C1=C[C:20](=[N:21]C=C1)Cl>>CC[O:10][C:20]1(C=CC=C[N-:21]1)Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21]1=CC(=NC=C1)Cl.CC[O-:10]>>[H:20][O:10]CC.C1=CN=C(C=[C-:21]1)Cl 10=20;20,21=21
4364

---

[H:16][C:5]1=[C:6]([C:1](=[N:2][C:7](=[C:8]1[H:19])[H:18])[Cl:9])[H:17].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tpi\t5\t2; 8\tpi\t7\t2', '1\tpi\t2\t2')
n_O > π^*_C=N CC[O-:10].C1=C[C:20](=[N:21]C=C1)Cl>>CC[O:10][C:20]1(C=CC=C[N-:21]1)Cl 10=20;20,21=21
π_C=C > π_C=C > π^*_C=N CC[O-].[CH:11]1=[CH:10][C:20](=[N:21][CH:13]=[CH:12]1)Cl>>CC[O-].[CH:11]1=[CH:12][CH+:13][N-:21][C:20](=[CH:10]1)Cl 10,11=10,20;12,13=11,12;20,21=21
4364

---

[H:17][C:7]1=[C:6]([C@@:1]([N-:2][C:9](=[C:8]1[H:18])[H:19])([O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[Cl:10])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_N > σ^*_C-Cl CCO[C@:20]1(C=CC=C[N-:10]1)[Cl:21]>>CCO[C@:20]1=[N:10]C=CC=C1.[Cl-:21] 10=20;20,21=21
n_N > σ^*_C-C CCO[C@:20]1([CH:21]=CC=C[N-:10]1)Cl>>CCO[C@:20](=[N:10]C=CC=[CH-:21])Cl 10=20;20,21=21
4367

---

[H:17][C:7]1=[C:6]([C@@:1]([N-:2][C:9](=[C:8]1[H:18])[H:19])([O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[Cl:10])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2; 7\tpi\t6\t2')
n_N > σ^*_C-Cl CCO[C@:20]1(C=CC=C[N-:10]1)[Cl:21]>>CCO[C@:20]1=[N:10]C=CC=C1.[Cl-:21] 10=20;20,21=21
n_N > π^*_C=C > π^*_C=C CCO[C@]1([CH:23]=[CH:22][CH:21]=[CH:20][N-:10]1)Cl>>CCO[C@]1([CH-:23][CH:22]=[CH:21][CH:20]=[N:10]1)Cl 10=20;20,21=21,22;22,23=23
4367

---

[H:17][C:7]1=[C:6]([C@@:1]([N-:2][C:9](=[C:8]1[H:18])[H:19])([O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[Cl:10])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_N > σ^*_C-Cl CCO[C@:20]1(C=CC=C[N-:10]1)[Cl:21]>>CCO[C@:20]1=[N:10]C=CC=C1.[Cl-:21] 10=20;20,21=21
n_N > σ^*_C-C CCO[C@]1(C=[CH:21][CH:20]=C[N-:10]1)Cl>>CCO[C@@](C=[CH-:21])([N:10]1C=[CH:20]1)Cl 10=20;20,21=21
4367

---

[H:17][C:7]1=[C:6]([C@@:1]([N-:2][C:9](=[C:8]1[H:18])[H:19])([O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[Cl:10])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('8\tpi\t9\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-Cl CCO[C@:20]1(C=CC=C[N-:10]1)[Cl:21]>>CCO[C@:20]1=[N:10]C=CC=C1.[Cl-:21] 10=20;20,21=21
π_C=C > σ^*_C-Cl CCO[C@:20]1(C=C[CH:10]=[CH:11][N-]1)[Cl:21]>>CCO[C@@:20]12C=C[CH:10]1[CH+:11][N-]2.[Cl-:21] 10,11=10,20;20,21=21
4367

---

[H:10017][C:10007]1=[C:10006]([C@@:10001]([N-:10002][C:10009](=[C:10008]1[H:10018])[H:10019])([O:10005][C:10004]([H:10014])([H:10015])[C:10003]([H:10011])([H:10012])[H:10013])[Cl:10010])[H:10016].[H:17][C:7]1=[C:6]([C@@:1]([N-:2][C:9](=[C:8]1[H:18])[H:19])([O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[Cl:10])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '10008\tpi\t10009\t2; 10002\tsigma\t10001\t2')
n_N > σ^*_C-Cl CCO[C@]1(C=CC=C[N-]1)Cl.CCO[C@:20]1(C=CC=C[N-:10]1)[Cl:21]>>CCO[C@:20]1=[N:10]C=CC=C1.CCO[C@]1(C=CC=C[N-]1)Cl.[Cl-:21] 10=20;20,21=21
n_N > π^*_C=C > σ^*_N-C CCO[C@:23]1(C=C[CH:20]=[CH:21][N-:22]1)Cl.CCO[C@]1(C=CC=C[N-:10]1)Cl>>CCO[C@-:23](C=C[CH:20]([CH:21]=[N-:22])[N:10]1C=CC=C[C@@]1(OCC)Cl)Cl 10=20;20,21=21,22;22,23=23
4368

---

[H:17][C:7]1=[C:6]([C@:1]([N-:2][C:9](=[C:8]1[H:18])[H:19])([O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[Cl:10])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '8\tpi\t9\t2')
n_N > σ^*_C-Cl CCO[C@@:20]1(C=CC=C[N-:10]1)[Cl:21]>>CCO[C@@:20]1=[N:10]C=CC=C1.[Cl-:21] 10=20;20,21=21
n_N > π^*_C=C CCO[C@@]1(C=C[CH:20]=[CH:21][N-:10]1)Cl>>CCO[C@@]1(C=C[CH:20]2[N:10]1[CH-:21]2)Cl 10=20;20,21=21
4370

---

[H:17][C:7]1=[C:6]([C@:1]([N-:2][C:9](=[C:8]1[H:18])[H:19])([O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[Cl:10])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '17\tsigma\t7\t2; 8\tpi\t9\t2')
n_N > σ^*_C-Cl CCO[C@@:20]1(C=CC=C[N-:10]1)[Cl:21]>>CCO[C@@:20]1=[N:10]C=CC=C1.[Cl-:21] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=C[C@]([N-:10][CH:23]=[CH:22]1)(OCC)Cl>>[H:20][N:10]1[CH-:23][CH:22]=[C:21]=C[C@]1(OCC)Cl 10=20;20,21=21,22;22,23=23
4370

---

[H:17][C:7]1=[C:6]([C@:1]([N-:2][C:9](=[C:8]1[H:18])[H:19])([O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[Cl:10])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('3\tsigma\t4\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-Cl CCO[C@@:20]1(C=CC=C[N-:10]1)[Cl:21]>>CCO[C@@:20]1=[N:10]C=CC=C1.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl [CH3:10][CH2:11]O[C@@:20]1(C=CC=C[N-]1)[Cl:21]>>[CH3:10][C@@:20]1(C=CC=C[N-]1)O[CH2+:11].[Cl-:21] 10,11=10,20;20,21=21
4370

---

[H:17][C:7]1=[C:6]([C@:1]([N-:2][C:9](=[C:8]1[H:18])[H:19])([O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[Cl:10])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('7\tpi\t6\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-Cl CCO[C@@:20]1(C=CC=C[N-:10]1)[Cl:21]>>CCO[C@@:20]1=[N:10]C=CC=C1.[Cl-:21] 10=20;20,21=21
π_C=C > σ^*_C-Cl CCO[C@@:20]1([CH:11]=[CH:10]C=C[N-]1)[Cl:21]>>CCO[C@:20]12[CH+:11][CH:10]1C=C[N-]2.[Cl-:21] 10,11=10,20;20,21=21
4370

---

[H:17][C:7]1=[C:6]([C@:1]([N-:2][C:9](=[C:8]1[H:18])[H:19])([O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[Cl:10])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('9\tpi\t8\t2; 7\tsigma\t17\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-Cl CCO[C@@:20]1(C=CC=C[N-:10]1)[Cl:21]>>CCO[C@@:20]1=[N:10]C=CC=C1.[Cl-:21] 10=20;20,21=21
σ_C-H > π_C=C > σ^*_C-Cl [H:13][C:12]1=C[C@:20]([N-][CH:10]=[CH:11]1)(OCC)[Cl:21]>>[H+:13].CCO[C@:20]12C=[C:12]=[CH:11][CH:10]1[N-]2.[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
4370

---

[H:10017][C:10007]1=[C:10006]([C@:10001]([N-:10002][C:10009](=[C:10008]1[H:10018])[H:10019])([O:10005][C:10004]([H:10014])([H:10015])[C:10003]([H:10011])([H:10012])[H:10013])[Cl:10010])[H:10016].[H:17][C:7]1=[C:6]([C@:1]([N-:2][C:9](=[C:8]1[H:18])[H:19])([O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13])[Cl:10])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_N > σ^*_C-Cl CCO[C@@]1(C=CC=C[N-]1)Cl.CCO[C@@:20]1(C=CC=C[N-:10]1)[Cl:21]>>CCO[C@@:20]1=[N:10]C=CC=C1.CCO[C@@]1(C=CC=C[N-]1)Cl.[Cl-:21] 10=20;20,21=21
n_N > σ^*_N-C CCO[C@@:21]1(C=CC=C[N-:20]1)Cl.CCO[C@@]1(C=CC=C[N-:10]1)Cl>>CCO[C@@-:21](C=CC=C[N-:20][N:10]1C=CC=C[C@]1(OCC)Cl)Cl 10=20;20,21=21
4371

---

[H:16][C:7]1=[C:8]([N:4]=[C:3]([C:2](=[C:1]1[Cl:9])[H:19])[H:18])[H:17].[H:11][C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('10\tsp3\tNone\t2', '2\tpi\t1\t2; 7\tpi\t8\t2')
n_O > π^*_C=C > π^*_C=N CC[O-:10].C1=C[N:23]=[CH:22][CH:21]=[C:20]1Cl>>CC[O:10][C:20]1(C=C[N-:23][CH:22]=[CH:21]1)Cl 10=20;20,21=21,22;22,23=23
n_O > π^*_C=C > π^*_C=C CC[O-:10].[CH:22]1=[CH:23]N=C[CH:20]=[C:21]1Cl>>CC[O:10][CH:20]1C=N[CH-:23][CH:22]=[C:21]1Cl 10=20;20,21=21,22;22,23=23
4373

---

[H:16][C:7]1=[C:8]([N:4]=[C:3]([C:2](=[C:1]1[Cl:9])[H:19])[H:18])[H:17].[H:11][C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('10\tsp3\tNone\t2', '18\tsigma\t3\t2; 4\tsigma\t8\t2')
n_O > π^*_C=C > π^*_C=N CC[O-:10].C1=C[N:23]=[CH:22][CH:21]=[C:20]1Cl>>CC[O:10][C:20]1(C=C[N-:23][CH:22]=[CH:21]1)Cl 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_N-C [H:20][C:21]1=[N:22][CH:23]=CC(=C1)Cl.CC[O-:10]>>[H:20][O:10]CC.[CH-:23]=CC(=C[C:21]#[N:22])Cl 10=20;20,21=21,22;22,23=23
4373

---

[H:10016][C:10007]1=[C:10008]([N:10004]=[C:10003]([C:10002](=[C:10001]1[Cl:10009])[H:10019])[H:10018])[H:10017].[H:16][C:7]1=[C:8]([N:4]=[C:3]([C:2](=[C:1]1[Cl:9])[H:19])[H:18])[H:17].[H:11][C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('10008\tpi\t10007\t2; 10001\tpi\t10002\t2', '1\tpi\t2\t2; 3\tpi\t4\t2')
n_O > π^*_C=C > π^*_C=N CC[O-:10].C1=CN=CC=C1Cl.C1=C[N:23]=[CH:22][CH:21]=[C:20]1Cl>>CC[O:10][C:20]1(C=C[N-:23][CH:22]=[CH:21]1)Cl.C1=CN=CC=C1Cl 10=20;20,21=21,22;22,23=23
π_C=C > π_C=C > π^*_C=C > π^*_C=N CC[O-].[CH:11]1=[CH:10]N=C[CH:13]=[C:12]1Cl.C1=C[N:23]=[CH:22][CH:21]=[C:20]1Cl>>CC[O-].C1=C[N-:23][CH:22]=[CH:21][C:20]1([CH:10]2[CH:11]=[C:12]([CH+:13]C=N2)Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4375

---

[H:11][C:7]([H:12])([H:13])[C:8]([H:14])([H:15])[O-:5].[H:4][C:3]([H:9])([H:10])[N+:1](=[O:2])[O-:6]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C [H:20][CH2:21][N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.[CH2-:21][N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_C-N CC[O-:10].[CH3:20][N+:21](=O)[O-]>>CC[O:10][CH3:20].[N:21](=O)[O-] 10=20;20,21=21
4376

---

[H:12][C-:7]([H:13])[N+:4](=[O:5])[O-:6].[H:10011][C:10001](=[O:10002])[C:10003]([H:10008])([H:10009])[H:10010].[H:11][C:1](=[O:2])[C:3]([H:8])([H:9])[H:10]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC=O.C[CH:20]=[O:21].[CH2-:10][N+](=O)[O-]>>CC=O.C[CH:20]([CH2:10][N+](=O)[O-])[O-:21] 10=20;20,21=21
π_O=C > π^*_C=O C[CH:11]=[O:10].C[CH:20]=[O:21].[CH2-][N+](=O)[O-]>>C[CH+:11][O:10][CH:20](C)[O-:21].[CH2-][N+](=O)[O-] 10,11=10,20;20,21=21
4381

---

[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6].[H:18][C:4]([H:19])([H:20])[C@:5]([H:8])([C:9]([H:21])([H:22])[N+:10](=[O:11])[O-:12])[O-:1]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tsigma\t9\t2; 5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](C[N+](=O)[O-])[O-:10]>>[H:20][O:10][C@H](C)C[N+](=O)[O-].CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]([C@@:22]([H:23])(C)[O-:10])[N+](=O)[O-].CCO>>[H-:23].[H:20][O:10][C@@:22](=[CH:21][N+](=O)[O-])C.CCO 10=20;20,21=21,22;22,23=23
4382

---

[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6].[H:18][C:4]([H:19])([H:20])[C@:5]([H:8])([C:9]([H:21])([H:22])[N+:10](=[O:11])[O-:12])[O-:1]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](C[N+](=O)[O-])[O-:10]>>[H:20][O:10][C@H](C)C[N+](=O)[O-].CC[O-:21] 10=20;20,21=21
σ_N-C > σ^*_H-O [H:20][O:21]CC.C[C@H]([CH2:11][N+:10](=O)[O-])[O-]>>[H:20][N+:10](=O)[O-].CC[O-:21].C[C@H]([CH2+:11])[O-] 10,11=10,20;20,21=21
4382

---

[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6].[H:10018][C:10004]([H:10019])([H:10020])[C@:10005]([H:10008])([C:10009]([H:10021])([H:10022])[N+:10010](=[O:10011])[O-:10012])[O-:10001].[H:18][C:4]([H:19])([H:20])[C@:5]([H:8])([C:9]([H:21])([H:22])[N+:10](=[O:11])[O-:12])[O-:1]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10001\tsigma\t10005\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](C[N+](=O)[O-])[O-].C[C@H](C[N+](=O)[O-])[O-:10]>>[H:20][O:10][C@H](C)C[N+](=O)[O-].CC[O-:21].C[C@H](C[N+](=O)[O-])[O-] 10=20;20,21=21
n_O > σ^*_O-C CCO.C[C@H:21](C[N+](=O)[O-])[O-:20].C[C@H](C[N+](=O)[O-])[O-:10]>>CCO.C[C@@H-:21]C[N+](=O)[O-].C[C@H](C[N+](=O)[O-])[O:10][O-:20] 10=20;20,21=21
4383

---

[H:18][C:11]([H:19])([H:20])[C:12]([H:21])([H:22])[O-:5].[H:14][C:6]([H:15])([H:16])[C@:1]([H:2])([C:3]([H:4])([H:13])[N+:8](=[O:9])[O-:10])[O:7][H:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '17\tsigma\t7\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21]([C@@H](C)O)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.C[C@H]([CH-:21][N+](=O)[O-])O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@H:22](C)[CH2:23][N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.C[C@@H:22]=[O:21].[CH2-:23][N+](=O)[O-] 10=20;20,21=21,22;22,23=23
4385

---

[H:18][C:11]([H:19])([H:20])[C:12]([H:21])([H:22])[O-:5].[H:14][C:6]([H:15])([H:16])[C@:1]([H:2])([C:3]([H:4])([H:13])[N+:8](=[O:9])[O-:10])[O:7][H:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '17\tsigma\t7\t2; 1\tsigma\t6\t2')
n_O > σ^*_H-C [H:20][CH:21]([C@@H](C)O)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.C[C@H]([CH-:21][N+](=O)[O-])O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@H:22]([CH3:23])C[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.[CH3-:23].C([C@H:22]=[O:21])[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
4385

---

[H:18][C:11]([H:19])([H:20])[C:12]([H:21])([H:22])[O-:5].[H:14][C:6]([H:15])([H:16])[C@:1]([H:2])([C:3]([H:4])([H:13])[N+:8](=[O:9])[O-:10])[O:7][H:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('17\tsigma\t7\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21]([C@@H](C)O)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.C[C@H]([CH-:21][N+](=O)[O-])O 10=20;20,21=21
σ_H-O > σ^*_H-C [H:20][CH:21]([C@@H](C)[O:11][H:10])[N+](=O)[O-].CC[O-]>>[H:20][H:10].CC[O-].C[C@H]([CH-:21][N+](=O)[O-])[O+:11] 10,11=10,20;20,21=21
4385

---

[H:10018][C:10011]([H:10019])([H:10020])[C:10012]([H:10021])([H:10022])[O-:10005].[H:18][C:11]([H:19])([H:20])[C:12]([H:21])([H:22])[O-:5].[H:14][C:6]([H:15])([H:16])[C@:1]([H:2])([C:3]([H:4])([H:13])[N+:8](=[O:9])[O-:10])[O:7][H:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10012\t2')
n_O > σ^*_H-C [H:20][CH:21]([C@@H](C)O)[N+](=O)[O-].CC[O-].CC[O-:10]>>[H:20][O:10]CC.CC[O-].C[C@H]([CH-:21][N+](=O)[O-])O 10=20;20,21=21
n_O > σ^*_O-C C[CH2:21][O-:20].CC[O-:10].C[C@H](C[N+](=O)[O-])O>>C[CH2-:21].CC[O:10][O-:20].C[C@H](C[N+](=O)[O-])O 10=20;20,21=21
4386

---

[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6].[H:18][C:4]([H:19])([H:20])[C@@:5]([H:8])([C:9]([H:21])([H:22])[N+:10](=[O:11])[O-:12])[O-:1]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H](C[N+](=O)[O-])[O-:10]>>[H:20][O:10][C@@H](C)C[N+](=O)[O-].CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@:20](C)(C[N+](=O)[O-])[O-:10].CCO>>[H-:21].CCO.C[C@:20](=[O:10])C[N+](=O)[O-] 10=20;20,21=21
4388

---

[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6].[H:18][C:4]([H:19])([H:20])[C@@:5]([H:8])([C:9]([H:21])([H:22])[N+:10](=[O:11])[O-:12])[O-:1]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tpi\t10\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H](C[N+](=O)[O-])[O-:10]>>[H:20][O:10][C@@H](C)C[N+](=O)[O-].CC[O-:21] 10=20;20,21=21
n_O > π^*_O=N CCO.C[C@@H](C[N+:21](=[O:20])[O-])[O-:10]>>CCO.C[C@H]1C[N:21]([O:20][O:10]1)[O-] 10=20;20,21=21
4388

---

[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6].[H:18][C:4]([H:19])([H:20])[C@@:5]([H:8])([C:9]([H:21])([H:22])[N+:10](=[O:11])[O-:12])[O-:1]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H](C[N+](=O)[O-])[O-:10]>>[H:20][O:10][C@@H](C)C[N+](=O)[O-].CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.[CH3:11][C@@H:10](C[N+](=O)[O-])[O-]>>[H][C@@:10]([H:20])(C[N+](=O)[O-])[O-].[CH3+:11].CC[O-:21] 10,11=10,20;20,21=21
4388

---

[H:18][C:11]([H:19])([H:20])[C:12]([H:21])([H:22])[O-:5].[H:14][C:6]([H:15])([H:16])[C@@:1]([H:2])([C:3]([H:4])([H:13])[N+:8](=[O:9])[O-:10])[O:7][H:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '17\tsigma\t7\t2; 1\tsigma\t2\t2')
n_O > σ^*_H-C [H:20][CH:21]([C@H](C)O)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([CH-:21][N+](=O)[O-])O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-H [H:23][C@:22](C)(C[N+](=O)[O-])[O:21][H:20].CC[O-:10]>>[H-:23].[H:20][O:10]CC.C[C@:22](=[O:21])C[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
4391

---

[H:18][C:11]([H:19])([H:20])[C:12]([H:21])([H:22])[O-:5].[H:14][C:6]([H:15])([H:16])[C@@:1]([H:2])([C:3]([H:4])([H:13])[N+:8](=[O:9])[O-:10])[O:7][H:17]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_H-C [H:20][CH:21]([C@H](C)O)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([CH-:21][N+](=O)[O-])O 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].[CH3:20][C@@H:21](C[N+](=O)[O-])O>>CC[O:10][CH3:20].C([C@H-:21]O)[N+](=O)[O-] 10=20;20,21=21
4391

---

[H:11][C:7]([H:12])([H:13])[C:8]([H:14])([H:15])[O-:5].[H:4][C:3]([H:9])([H:10])[N+:1](=[O:2])[O-:6]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C [H:20][CH2:21][N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.[CH2-:21][N+](=O)[O-] 10=20;20,21=21
n_O > π^*_O=N > σ^*_C-H [H:23][CH2:22][N+:21](=[O:20])[O-].CC[O-:10]>>[H-:23].CC[O:10][O:20][N+:21](=[CH2:22])[O-] 10=20;20,21=21,22;22,23=23
4394

---

[H:11][C:7]([H:12])([H:13])[C:8]([H:14])([H:15])[O-:5].[H:4][C:3]([H:9])([H:10])[N+:1](=[O:2])[O-:6]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH2:21][N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.[CH2-:21][N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_N-C CC[O-:10].[CH3:21][N+:20](=O)[O-]>>[CH3-:21].CC[O:10][N+:20](=O)[O-] 10=20;20,21=21
4394

---

[H:11][C:7]([H:12])([H:13])[C:8]([H:14])([H:15])[O-:5].[H:4][C:3]([H:9])([H:10])[N+:1](=[O:2])[O-:6]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '11\tsigma\t7\t2')
n_O > σ^*_H-C [H:20][CH2:21][N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.[CH2-:21][N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[O-:10].C[N+](=O)[O-]>>[H:20][O:10]C[CH2-:21].C[N+](=O)[O-] 10=20;20,21=21
4394

---

[H:15][C-:7]([H:16])[N+:5](=[O:6])[O-:8].[H:9][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '12\tsigma\t4\t2; 1\tsigma\t3\t2')
n_C > π^*_C=O C[C:20](=[O:21])C.[CH2-:10][N+](=O)[O-]>>C[C:20](C)([CH2:10][N+](=O)[O-])[O-:21] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[CH3:23].[CH2-:10][N+](=O)[O-]>>[H:20][CH2:10][N+](=O)[O-].[CH3-:23].[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
4397

---

[H:15][C-:7]([H:16])[N+:5](=[O:6])[O-:8].[H:9][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsp3\tNone\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])C.[CH2-:10][N+](=O)[O-]>>C[C:20](C)([CH2:10][N+](=O)[O-])[O-:21] 10=20;20,21=21
n_O > π^*_C=O C[C:20](=[O:21])C.[CH2-][N+](=O)[O-:10]>>C[C:20](C)([O-:21])[O:10][N+](=O)[CH2-] 10=20;20,21=21
4397

---

[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6].[H:18][C:4]([H:19])([H:20])[C:5]([C:8]([H:21])([H:22])[H:23])([C:9]([H:24])([H:25])[N+:10](=[O:11])[O-:12])[O-:1]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)(C[N+](=O)[O-])[O-:10]>>[H:20][O:10]C(C)(C)C[N+](=O)[O-].CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.[CH3:21][C:20](C)(C[N+](=O)[O-])[O-:10]>>[CH3-:21].CCO.C[C:20](=[O:10])C[N+](=O)[O-] 10=20;20,21=21
4400

---

[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6].[H:18][C:4]([H:19])([H:20])[C:5]([C:8]([H:21])([H:22])[H:23])([C:9]([H:24])([H:25])[N+:10](=[O:11])[O-:12])[O-:1]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t1\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)(C[N+](=O)[O-])[O-:10]>>[H:20][O:10]C(C)(C)C[N+](=O)[O-].CC[O-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O:21]CC.C[C:10](C)(C[N+](=O)[O-])[O-:11]>>[H:20][C:10](C)(C)C[N+](=O)[O-].CC[O-:21].[O:11] 10,11=10,20;20,21=21
4400

---

[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6].[H:18][C:4]([H:19])([H:20])[C:5]([C:8]([H:21])([H:22])[H:23])([C:9]([H:24])([H:25])[N+:10](=[O:11])[O-:12])[O-:1]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tpi\t10\t2; 9\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)(C[N+](=O)[O-])[O-:10]>>[H:20][O:10]C(C)(C)C[N+](=O)[O-].CC[O-:21] 10=20;20,21=21
σ_C-C > π_O=N > σ^*_H-O [H:20][O:21]CC.C[C:13](C)([CH2:12][N+:11](=[O:10])[O-])[O-]>>[H:20][O:10][N+:11](=[CH2:12])[O-].CC[O-:21].C[C+:13](C)[O-] 10,11=10,20;12,13=11,12;20,21=21
4400

---

[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6].[H:18][C:4]([H:19])([H:20])[C:5]([C:8]([H:21])([H:22])[H:23])([C:9]([H:24])([H:25])[N+:10](=[O:11])[O-:12])[O-:1]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tpi\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)(C[N+](=O)[O-])[O-:10]>>[H:20][O:10]C(C)(C)C[N+](=O)[O-].CC[O-:21] 10=20;20,21=21
π_N=O > σ^*_H-O [H:20][O:21]CC.CC(C)(C[N+:10](=[O:11])[O-])[O-]>>[H:20][N+:10](CC(C)(C)[O-])([O-])[O+:11].CC[O-:21] 10,11=10,20;20,21=21
4400

---

[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5].[H:14][C:2]([H:15])([H:16])[C:1]([C:6]([H:17])([H:18])[H:19])([C:3]([H:4])([H:13])[N+:8](=[O:9])[O-:10])[O:7][H:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tsigma\t7\t2')
n_O > σ^*_H-C [H:20][CH:21](C(C)(C)O)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.CC(C)([CH-:21][N+](=O)[O-])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]([C:22](C)(C)[OH:23])[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21][N+](=O)[O-])C.[OH-:23] 10=20;20,21=21,22;22,23=23
4403

---

[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5].[H:14][C:2]([H:15])([H:16])[C:1]([C:6]([H:17])([H:18])[H:19])([C:3]([H:4])([H:13])[N+:8](=[O:9])[O-:10])[O:7][H:20]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('9\tsp2\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C(C)(C)O)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.CC(C)([CH-:21][N+](=O)[O-])O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C(C)(C)O)[N+](=[O:10])[O-].CC[O-]>>[H:20][O+:10]=[N+]([CH-:21]C(C)(C)O)[O-].CC[O-] 10=20;20,21=21
4403

---

[H:11][C:7]([H:12])([H:13])[C:8]([H:14])([H:15])[O-:5].[H:4][C:3]([H:9])([H:10])[N+:1](=[O:2])[O-:6]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C [H:20][CH2:21][N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.[CH2-:21][N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C > π^*_N=O [H:20][CH2:21][N+:22](=[O:23])[O-].CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[N+:22]([O-:23])[O-] 10=20;20,21=21,22;22,23=23
4406

---

[H:11][C:7]([H:12])([H:13])[C:8]([H:14])([H:15])[O-:5].[H:4][C:3]([H:9])([H:10])[N+:1](=[O:2])[O-:6]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('1\tpi\t2\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH2:21][N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.[CH2-:21][N+](=O)[O-] 10=20;20,21=21
π_N=O > σ^*_H-C [H:20][CH2:21][N+:10](=[O:11])[O-].CC[O-]>>[H:20][N+:10]([CH2-:21])([O-])[O+:11].CC[O-] 10,11=10,20;20,21=21
4406

---

[H:11][C:7]([H:12])([H:13])[C:8]([H:14])([H:15])[O-:5].[H:4][C:3]([H:9])([H:10])[N+:1](=[O:2])[O-:6]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('6\tsigma\t1\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH2:21][N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.[CH2-:21][N+](=O)[O-] 10=20;20,21=21
σ_O-N > σ^*_H-C [H:20][CH2:21][N+:11](=O)[O-:10].CC[O-]>>[H:20][O-:10].CC[O-].[CH2-:21][N+2:11]=O 10,11=10,20;20,21=21
4406

---

[H:19][C-:7]([H:20])[N+:8](=[O:9])[O-:10].[H:16][C:6]([H:17])([H:18])[C:1](=[O:2])[O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '6\tsigma\t16\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:10][N+](=O)[O-]>>CCO[C:20](C)([CH2:10][N+](=O)[O-])[O-:21] 10=20;20,21=21
n_C > σ^*_C-H [H:21][CH2:20]C(=O)OCC.[CH2-:10][N+](=O)[O-]>>[H-:21].CCOC(=O)[CH2:20][CH2:10][N+](=O)[O-] 10=20;20,21=21
4409

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[O:3][C@:1]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[N+:8](=[O:9])[O-:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(C[N+](=O)[O-])[O-:10]>>CC[O-:21].C[C@:20](=[O:10])C[N+](=O)[O-] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C)[O:21][C@:20](C)(C[N+](=O)[O-])[O-]>>[H+:11].C[CH:10]([C@@:20](C)(C[N+](=O)[O-])[O-])[O-:21] 10,11=10,20;20,21=21
4412

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[O:3][C@:1]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[N+:8](=[O:9])[O-:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(C[N+](=O)[O-])[O-:10]>>CC[O-:21].C[C@:20](=[O:10])C[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_C-O CC[O:21][C@:20](C)(C[N+](=O)[O-:10])[O-]>>CC[O-:21].C[C@:20]1(C[N+](=O)[O:10]1)[O-] 10=20;20,21=21
4412

---

[H:10011][C:10004]([H:10012])([H:10013])[C:10005]([H:10014])([H:10015])[O:10003][C@:10001]([C:10006]([H:10016])([H:10017])[H:10018])([C:10007]([H:10019])([H:10020])[N+:10008](=[O:10009])[O-:10010])[O-:10002].[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[O:3][C@:1]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[N+:8](=[O:9])[O-:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10005\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](C)(C[N+](=O)[O-])[O-].CC[O:21][C@:20](C)(C[N+](=O)[O-])[O-:10]>>CC[O-:21].CCO[C@](C)(C[N+](=O)[O-])[O-].C[C@:20](=[O:10])C[N+](=O)[O-] 10=20;20,21=21
σ_O-C > σ^*_C-O C[CH2:11][O:10][C@](C)(C[N+](=O)[O-])[O-].CC[O:21][C@:20](C)(C[N+](=O)[O-])[O-]>>C[CH2+:11].CC[O-:21].C[C@@](C[N+](=O)[O-])([O-])[O:10][C@@:20](C)(C[N+](=O)[O-])[O-] 10,11=10,20;20,21=21
4414

---

[H:10011][C:10004]([H:10012])([H:10013])[C:10005]([H:10014])([H:10015])[O:10003][C@:10001]([C:10006]([H:10016])([H:10017])[H:10018])([C:10007]([H:10019])([H:10020])[N+:10008](=[O:10009])[O-:10010])[O-:10002].[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[O:3][C@:1]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[N+:8](=[O:9])[O-:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](C)(C[N+](=O)[O-])[O-].CC[O:21][C@:20](C)(C[N+](=O)[O-])[O-:10]>>CC[O-:21].CCO[C@](C)(C[N+](=O)[O-])[O-].C[C@:20](=[O:10])C[N+](=O)[O-] 10=20;20,21=21
σ_C-O > σ^*_C-O CCO[C@:10](C)(C[N+](=O)[O-])[O-:11].CC[O:21][C@:20](C)(C[N+](=O)[O-])[O-]>>CC[O-:21].CCO[C@:10](C)(C[N+](=O)[O-])[C@@:20](C)(C[N+](=O)[O-])[O-].[O:11] 10,11=10,20;20,21=21
4414

---

[H:13][C:6]([H:14])([H:15])[C:1](=[O:2])[C:3]([H:4])([H:12])[N+:7](=[O:8])[O-:9].[H:16][C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])C[N+](=O)[O-]>>CC[O:10][C:20](C)(C[N+](=O)[O-])[O-:21] 10=20;20,21=21
4415

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[O:3][C@@:1]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[N+:8](=[O:9])[O-:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)(C[N+](=O)[O-])[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])C[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_C-N CCO[C@@](C)([CH2:20][N+:21](=O)[O-])[O-:10]>>CCO[C@]1([CH2:20][O:10]1)C.[N:21](=O)[O-] 10=20;20,21=21
4418

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[O:3][C@@:1]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[N+:8](=[O:9])[O-:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t10\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)(C[N+](=O)[O-])[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])C[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_N-O CCO[C@@](C)(C[N+:20](=O)[O-:21])[O-:10]>>CCO[C@]1(C[N+:20](=O)[O:10]1)C.[O-2:21] 10=20;20,21=21
4418

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[O:3][C@@:1]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[N+:8](=[O:9])[O-:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t8\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)(C[N+](=O)[O-])[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])C[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_O-N CCO[C@@](C)(C[N+:21](=O)[O-:20])[O-:10]>>CCO[C@@](C)(C[N:21]=O)[O:10][O-:20] 10=20;20,21=21
4418

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[O:3][C@@:1]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[N+:8](=[O:9])[O-:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)(C[N+](=O)[O-])[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])C[N+](=O)[O-] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][CH2:11][O:21][C@@:20](C)(C[N+](=O)[O-])[O-]>>[CH3:10][C@:20](C)(C[N+](=O)[O-])[O-].[CH2+:11][O-:21] 10,11=10,20;20,21=21
4418

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[O:3][C@@:1]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[N+:8](=[O:9])[O-:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)(C[N+](=O)[O-])[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])C[N+](=O)[O-] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C)[O:21][C@@:20](C)(C[N+](=O)[O-])[O-]>>[H:10][C@:20](C)(C[N+](=O)[O-])[O-].C[CH+:11][O-:21] 10,11=10,20;20,21=21
4418

---

[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6].[H:17][C:4]([H:18])([H:19])[C@:5]([H:8])([C:9]([H:20])([H:21])[C:10]#[N:11])[O-:1]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](CC#N)[O-:10]>>[H:20][O:10][C@H](C)CC#N.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@H:10]([CH2:11]C#N)[O-]>>[H][C@:10]([H:20])(C)[O-].CC[O-:21].[CH2+:11]C#N 10,11=10,20;20,21=21
4427

---

[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6].[H:17][C:4]([H:18])([H:19])[C@:5]([H:8])([C:9]([H:20])([H:21])[C:10]#[N:11])[O-:1]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](CC#N)[O-:10]>>[H:20][O:10][C@H](C)CC#N.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@H]([CH2:10][C:11]#N)[O-]>>[H:20][CH2:10][C@@H](C)[O-].CC[O-:21].[C+:11]#N 10,11=10,20;20,21=21
4427

---

[H:17][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:5].[H:13][C:8]([H:14])([H:15])[C@:6]([H:7])([C:3]([H:4])([H:12])[C:1]#[N:2])[O:9][H:16]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([CH-:21]C#N)O 10=20;20,21=21
n_O > σ^*_H-C > π^*_C#N [H:20][CH:21]([C:22]#[N:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([CH:21]=[C:22]=[N-:23])O 10=20;20,21=21,22;22,23=23
4430

---

[H:17][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:5].[H:13][C:8]([H:14])([H:15])[C@:6]([H:7])([C:3]([H:4])([H:12])[C:1]#[N:2])[O:9][H:16]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '16\tsigma\t9\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([CH-:21]C#N)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21][C@H](C)CC#N.CC[O-:10]>>[H:20][O:10]CC.C[C@H](CC#N)[O-:21] 10=20;20,21=21
4430

---

[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6].[H:17][C:4]([H:18])([H:19])[C@@:5]([H:8])([C:9]([H:20])([H:21])[C:10]#[N:11])[O-:1]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H](CC#N)[O-:10]>>[H:20][O:10][C@@H](C)CC#N.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21](C)(CC#N)[O-:10].CCO>>[H:20][O:10][C@@-:21](C)CC#N.CCO 10=20;20,21=21
4433

---

[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6].[H:17][C:4]([H:18])([H:19])[C@@:5]([H:8])([C:9]([H:20])([H:21])[C:10]#[N:11])[O-:1]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tpi\t10\t2; 9\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H](CC#N)[O-:10]>>[H:20][O:10][C@@H](C)CC#N.CC[O-:21] 10=20;20,21=21
n_O > π^*_N#C > σ^*_C-C CCO.C[C@@H:23]([CH2:22][C:21]#[N:20])[O-:10]>>CCO.C[C@H-:23][O:10][N:20]=[C:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
4433

---

[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6].[H:17][C:4]([H:18])([H:19])[C@@:5]([H:8])([C:9]([H:20])([H:21])[C:10]#[N:11])[O-:1]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H](CC#N)[O-:10]>>[H:20][O:10][C@@H](C)CC#N.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O.C[C@@H](CC#N)[O-:10]>>[H:20][O:10][C@@H](C)CC#N.C[CH-:21]O 10=20;20,21=21
4433

---

[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6].[H:17][C:4]([H:18])([H:19])[C@@:5]([H:8])([C:9]([H:20])([H:21])[C:10]#[N:11])[O-:1]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H](CC#N)[O-:10]>>[H:20][O:10][C@@H](C)CC#N.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C#N)[C@H](C)[O-:10].CCO>>[H:20][O:10][C@@H](C)[CH-:21]C#N.CCO 10=20;20,21=21
4433

---

[H:17][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:5].[H:13][C:8]([H:14])([H:15])[C@@:6]([H:7])([C:3]([H:4])([H:12])[C:1]#[N:2])[O:9][H:16]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 6\tsigma\t9\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([CH-:21]C#N)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C#N)[C@H:22](C)[OH:23].CC[O-:10]>>[H:20][O:10]CC.C[C@H:22]=[CH:21]C#N.[OH-:23] 10=20;20,21=21,22;22,23=23
4436

---

[H:17][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:5].[H:13][C:8]([H:14])([H:15])[C@@:6]([H:7])([C:3]([H:4])([H:12])[C:1]#[N:2])[O:9][H:16]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([CH-:21]C#N)O 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21](C)(CC#N)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@-:21](CC#N)O 10=20;20,21=21
4436

---

[H:17][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:5].[H:13][C:8]([H:14])([H:15])[C@@:6]([H:7])([C:3]([H:4])([H:12])[C:1]#[N:2])[O:9][H:16]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '20\tsigma\t11\t2; 10\tsigma\t17\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([CH-:21]C#N)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].C[C@@H](CC#N)O>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].C[C@@H](CC#N)O 10=20;20,21=21,22;22,23=23
4436

---

[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6].[H:17][C:4]([H:18])([H:19])[C:5]([C:8]([H:20])([H:21])[H:22])([C:9]([H:23])([H:24])[C:10]#[N:11])[O-:1]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)(CC#N)[O-:10]>>[H:20][O:10]C(C)(C)CC#N.CC[O-:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]CC.CC(C)(CC#N)[O-:10]>>[H-:21].CC[O:20][O:10]C(C)(C)CC#N 10=20;20,21=21
4445

---

[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6].[H:17][C:4]([H:18])([H:19])[C:5]([C:8]([H:20])([H:21])[H:22])([C:9]([H:23])([H:24])[C:10]#[N:11])[O-:1]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '23\tsigma\t9\t2; 10\tpi\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)(CC#N)[O-:10]>>[H:20][O:10]C(C)(C)CC#N.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C#N [H:20][CH:21]([C:22]#[N:23])C(C)(C)[O-:10].CCO>>[H:20][O:10]C(C)(C)[CH:21]=[C:22]=[N-:23].CCO 10=20;20,21=21,22;22,23=23
4445

---

[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6].[H:17][C:4]([H:18])([H:19])[C:5]([C:8]([H:20])([H:21])[H:22])([C:9]([H:23])([H:24])[C:10]#[N:11])[O-:1]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)(CC#N)[O-:10]>>[H:20][O:10]C(C)(C)CC#N.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O.CC(C)(CC#N)[O-:10]>>[H:20][O:10]C(C)(C)CC#N.C[CH-:21]O 10=20;20,21=21
4445

---

[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6].[H:17][C:4]([H:18])([H:19])[C:5]([C:8]([H:20])([H:21])[H:22])([C:9]([H:23])([H:24])[C:10]#[N:11])[O-:1]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '23\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)(CC#N)[O-:10]>>[H:20][O:10]C(C)(C)CC#N.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C#N)C(C)(C)[O-:10].CCO>>[H:20][O:10]C(C)(C)[CH-:21]C#N.CCO 10=20;20,21=21
4445

---

[H:20][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[O-:5].[H:13][C:7]([H:14])([H:15])[C:6]([C:8]([H:16])([H:17])[H:18])([C:3]([H:4])([H:12])[C:1]#[N:2])[O:9][H:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '19\tsigma\t9\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)C(C)(C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)([CH-:21]C#N)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]C(C)(C)CC#N.CC[O-:10]>>[H:20][O:10]CC.CC(C)(CC#N)[O-:21] 10=20;20,21=21
4448

---

[H:20][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[O-:5].[H:13][C:7]([H:14])([H:15])[C:6]([C:8]([H:16])([H:17])[H:18])([C:3]([H:4])([H:12])[C:1]#[N:2])[O:9][H:19]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('23\tsigma\t11\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)C(C)(C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)([CH-:21]C#N)O 10=20;20,21=21
σ_H-C > σ^*_H-C [H:10][CH:11](C)[O-].[H:20][CH:21](C#N)C(C)(C)O>>[H:10][H:20].C[CH+:11][O-].CC(C)([CH-:21]C#N)O 10,11=10,20;20,21=21
4448

---

[H:4][C:3]([H:8])([H:9])[C:1]#[N:2].[H:10][C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH2:21]C#N.CC[O-:10]>>[H:20][O:10]CC.[CH2-:21]C#N 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].[CH3:21][C:20]#N>>[CH3-:21].CC[O:10][C:20]#N 10=20;20,21=21
4451

---

[H:4][C:3]([H:8])([H:9])[C:1]#[N:2].[H:10][C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsigma\t7\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH2:21]C#N.CC[O-:10]>>[H:20][O:10]CC.[CH2-:21]C#N 10=20;20,21=21
σ_O-C > σ^*_H-C [H:20][CH2:21]C#N.C[CH2:11][O-:10]>>[H:20][O-:10].C[CH2+:11].[CH2-:21]C#N 10,11=10,20;20,21=21
4451

---

[H:18][C-:7]([H:19])[C:8]#[N:9].[H:15][C:6]([H:16])([H:17])[C:1](=[O:2])[O:5][C:4]([H:13])([H:14])[C:3]([H:10])([H:11])[H:12]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:10]C#N>>CCO[C:20](C)([CH2:10]C#N)[O-:21] 10=20;20,21=21
n_C > σ^*_C-O C[CH2:20][O:21]C(=O)C.[CH2-:10]C#N>>C[CH2:20][CH2:10]C#N.CC(=O)[O-:21] 10=20;20,21=21
4454

---

[H:18][C-:7]([H:19])[C:8]#[N:9].[H:15][C:6]([H:16])([H:17])[C:1](=[O:2])[O:5][C:4]([H:13])([H:14])[C:3]([H:10])([H:11])[H:12]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '13\tsigma\t4\t2; 5\tsigma\t1\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:10]C#N>>CCO[C:20](C)([CH2:10]C#N)[O-:21] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_O-C [H:20][CH:21](C)[O:22][C:23](=O)C.[CH2-:10]C#N>>[H:20][CH2:10]C#N.C[CH:21]=[O:22].C[C-:23]=O 10=20;20,21=21,22;22,23=23
4454

---

[H:18][C-:7]([H:19])[C:8]#[N:9].[H:15][C:6]([H:16])([H:17])[C:1](=[O:2])[O:5][C:4]([H:13])([H:14])[C:3]([H:10])([H:11])[H:12]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '15\tsigma\t6\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:10]C#N>>CCO[C:20](C)([CH2:10]C#N)[O-:21] 10=20;20,21=21
n_C > σ^*_H-C [H:20][CH2:21]C(=O)OCC.[CH2-:10]C#N>>[H:20][CH2:10]C#N.CCOC(=O)[CH2-:21] 10=20;20,21=21
4454

---

[H:18][C-:7]([H:19])[C:8]#[N:9].[H:10015][C:10006]([H:10016])([H:10017])[C:10001](=[O:10002])[O:10005][C:10004]([H:10013])([H:10014])[C:10003]([H:10010])([H:10011])[H:10012].[H:15][C:6]([H:16])([H:17])[C:1](=[O:2])[O:5][C:4]([H:13])([H:14])[C:3]([H:10])([H:11])[H:12]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CCOC(=O)C.CCO[C:20](=[O:21])C.[CH2-:10]C#N>>CCOC(=O)C.CCO[C:20](C)([CH2:10]C#N)[O-:21] 10=20;20,21=21
n_O > π^*_C=O CCOC(=[O:10])C.CCO[C:20](=[O:21])C.[CH2-]C#N>>CCOC(=[O+:10][C:20](C)([O-:21])OCC)C.[CH2-]C#N 10=20;20,21=21
4456

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[O:3][C@:1]([C:6]([H:15])([H:16])[H:17])([C:7]([H:18])([H:19])[C:8]#[N:9])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t5\t2; 3\tsigma\t1\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(CC#N)[O-:10]>>CC[O-:21].C[C@:20](=[O:10])CC#N 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH:21](C)[O:22][C@:23](C)(CC#N)[O-:10]>>[H:20][O:10][C@-:23](C)CC#N.C[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
4457

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[O:3][C@:1]([C:6]([H:15])([H:16])[H:17])([C:7]([H:18])([H:19])[C:8]#[N:9])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t6\t2; 1\tsigma\t7\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(CC#N)[O-:10]>>CC[O-:21].C[C@:20](=[O:10])CC#N 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]([CH2:23]C#N)([O-:10])OCC>>[H:20][O:10][C@@:22](=[CH2:21])OCC.[CH2-:23]C#N 10=20;20,21=21,22;22,23=23
4457

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[O:3][C@:1]([C:6]([H:15])([H:16])[H:17])([C:7]([H:18])([H:19])[C:8]#[N:9])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t5\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(CC#N)[O-:10]>>CC[O-:21].C[C@:20](=[O:10])CC#N 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O[C@](C)(CC#N)[O-:10]>>[H:20][O:10][C@@](C)(CC#N)O[CH-:21]C 10=20;20,21=21
4457

---

[H:12][C:8]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:6]#[N:7].[H:15][C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:20][C:21](=O)CC#N>>CC[O:10][CH3:20].C([C-:21]=O)C#N 10=20;20,21=21
4460

---

[H:12][C:8]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:6]#[N:7].[H:15][C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][CH2:21][O-:10].CC(=O)CC#N>>CC(=O)CC#N.[CH3:20][O:10][CH2-:21] 10=20;20,21=21
4460

---

[H:12][C:8]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:6]#[N:7].[H:15][C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C[O-:10].CC(=O)CC#N>>[H:20][O:10]C[CH2-:21].CC(=O)CC#N 10=20;20,21=21
4460

---

[H:12][C:8]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:6]#[N:7].[H:15][C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tpi\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
π_C#N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:10]#[N:11])[C:22](=[O:23])C.CC[O-]>>[H:20][C:10](=[N+:11])[CH:21]=[C:22](C)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4460

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[O:3][C@@:1]([C:6]([H:15])([H:16])[H:17])([C:7]([H:18])([H:19])[C:8]#[N:9])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)(CC#N)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])CC#N 10=20;20,21=21
n_O > σ^*_O-C CC[O:20][C@@:21](C)(CC#N)[O-:10]>>CC[O:20][O:10][C@@-:21](C)CC#N 10=20;20,21=21
4463

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[O:3][C@@:1]([C:6]([H:15])([H:16])[H:17])([C:7]([H:18])([H:19])[C:8]#[N:9])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t5\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)(CC#N)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])CC#N 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O[C@@](C)(CC#N)[O-:10]>>[H:20][O:10][C@](C)(CC#N)O[CH-:21]C 10=20;20,21=21
4463

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[O:3][C@@:1]([C:6]([H:15])([H:16])[H:17])([C:7]([H:18])([H:19])[C:8]#[N:9])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t13\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)(CC#N)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])CC#N 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C)[O:21][C@@:20](C)(CC#N)[O-]>>[H+:11].C[CH:10]([C@:20](C)(CC#N)[O-])[O-:21] 10,11=10,20;20,21=21
4463

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[O:3][C@@:1]([C:6]([H:15])([H:16])[H:17])([C:7]([H:18])([H:19])[C:8]#[N:9])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)(CC#N)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])CC#N 10=20;20,21=21
σ_C-C > σ^*_C-O CC[O:21][C@@:20](C)([CH2:10][C:11]#N)[O-]>>CC[O-:21].C[C@@:20](=[CH2:10])[O-].[C+:11]#N 10,11=10,20;20,21=21
4463

---

[H:17][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[O-:5].[H:11][C:2]([H:12])([H:13])[C:1]([C:7]#[N:8])([C:6]([H:14])([H:15])[H:16])[O:3][H:4]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O:21]C(C)(C)C#N.CC[O-:10]>>[H:20][O:10]CC.CC(C)(C#N)[O-:21] 10=20;20,21=21
n_O > σ^*_O-C CC[O-:10].C[C:21](C)(C#N)[OH:20]>>CC[O:10][OH:20].C[C-:21](C)C#N 10=20;20,21=21
4466

---

[H:17][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[O-:5].[H:11][C:2]([H:12])([H:13])[C:1]([C:7]#[N:8])([C:6]([H:14])([H:15])[H:16])[O:3][H:4]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]C(C)(C)C#N.CC[O-:10]>>[H:20][O:10]CC.CC(C)(C#N)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21][O-:10].CC(C)(C#N)O>>CC(C)(C#N)O.[CH3:20][O:10][CH2-:21] 10=20;20,21=21
4466

---

[H:7][C:4]([H:8])([H:9])[C:1]([C:3]#[N:6])([C:5]([H:10])([H:11])[H:12])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-C C[C:20](C)([C:21]#N)[O-:10]>>C[C:20](=[O:10])C.[C-:21]#N 10=20;20,21=21
n_O > σ^*_C-C C[C:21](C)([C:20]#N)[O-:10]>>C[C-:21](C)[O:10][C:20]#N 10=20;20,21=21
4469

---

[H:11][C:7]([H:12])([H:13])[C:8]([H:14])([H:15])[O-:5].[H:9][C:1]([H:10])([C:2]#[N:6])[O:3][H:4]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tpi\t6\t2')
n_O > σ^*_H-O [H:20][O:21]CC#N.CC[O-:10]>>[H:20][O:10]CC.C(C#N)[O-:21] 10=20;20,21=21
n_O > π^*_C#N CC[O-:10].C([C:20]#[N:21])O>>CC[O:10][C:20](=[N-:21])CO 10=20;20,21=21
4472

---

[H:10005][C:10001]([H:10006])([C:10003]#[N:10004])[O-:10002].[H:5][C:1]([H:6])([C:3]#[N:4])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10004\tpi\t10003\t2; 10001\tsigma\t10005\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C C(C#N)[O-].[CH2:20]([C:21]#N)[O-:10]>>[CH2:20]=[O:10].[C-:21]#N.C(C#N)[O-] 10=20;20,21=21
σ_C-H > π_N#C > σ^*_C-C [H:13][CH:12]([C:11]#[N:10])[O-].[CH2:20]([C:21]#N)[O-]>>[H+:13].[C-:21]#N.[CH2:20]([N:10]=[C:11]=[CH:12][O-])[O-] 10,11=10,20;12,13=11,12;20,21=21
4477

---

[H:23][C:9]1([C:8]([C:7]([C@:6]([C@@:11]([C:10]1([H:25])[H:26])([H:12])[C:13]([H:27])([H:28])[H:29])([C:1](=[O:2])[C:3]([H:4])([H:17])[H:18])[Cl:14])([H:19])[H:20])([H:21])[H:22])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(CCCC[C@@H]1C)Cl.CC[O-:10]>>[H:20][O:10]CC.C[C@H]1CCCC[C@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[C@@:23]1(CCCC[C@@H]1C)Cl.CC[O-:10]>>[H:20][O:10]CC.C[C@H]1CCCC[C@-:23]1Cl.[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
4478

---

[H:23][C:9]1([C:8]([C:7]([C@:6]([C@@:11]([C:10]1([H:25])[H:26])([H:12])[C:13]([H:27])([H:28])[H:29])([C:1](=[O:2])[C:3]([H:4])([H:17])[H:18])[Cl:14])([H:19])[H:20])([H:21])[H:22])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(CCCC[C@@H]1C)Cl.CC[O-:10]>>[H:20][O:10]CC.C[C@H]1CCCC[C@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@H]1CCCC[C@:20]1([C:21](=O)C)Cl>>CC[O:10][C@:20]1(CCCC[C@@H]1C)Cl.C[C-:21]=O 10=20;20,21=21
4478

---

[H:23][C:9]1([C:8]([C:7]([C@:6]([C@@:11]([C:10]1([H:25])[H:26])([H:12])[C:13]([H:27])([H:28])[H:29])([C:1](=[O:2])[C:3]([H:4])([H:17])[H:18])[Cl:14])([H:19])[H:20])([H:21])[H:22])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t11\t2; 6\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(CCCC[C@@H]1C)Cl.CC[O-:10]>>[H:20][O:10]CC.C[C@H]1CCCC[C@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCCC[C@:22]1(C(=O)C)[Cl:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C@:22](CCCC1)C(=O)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
4478

---

[H:23][C:9]1([C:8]([C:7]([C@:6]([C@@:11]([C:10]1([H:25])[H:26])([H:12])[C:13]([H:27])([H:28])[H:29])([C:1](=[O:2])[C:3]([H:4])([H:17])[H:18])[Cl:14])([H:19])[H:20])([H:21])[H:22])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(CCCC[C@@H]1C)Cl.CC[O-:10]>>[H:20][O:10]CC.C[C@H]1CCCC[C@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(C[CH2:10][CH2:11]C[C@@H]1C)Cl.CC[O-]>>[H:20][CH2:10]C[C@]([C@@H](C)C[CH2+:11])([C:22](=[CH2:21])[O-:23])Cl.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4478

---

[H:23][C:9]1([C:8]([C:7]([C@:6]([C@@:11]([C:10]1([H:25])[H:26])([H:12])[C:13]([H:27])([H:28])[H:29])([C:1](=[O:2])[C:3]([H:4])([H:17])[H:18])[Cl:14])([H:19])[H:20])([H:21])[H:22])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('25\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(CCCC[C@@H]1C)Cl.CC[O-:10]>>[H:20][O:10]CC.C[C@H]1CCCC[C@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(CCC[CH:11]([C@@H]1C)[H:10])Cl.CC[O-]>>[H:10][H:20].CC[O-].C[C@H]1[CH+:11]CCC[C@]1([C:22](=[CH2:21])[O-:23])Cl 10,11=10,20;20,21=21,22;22,23=23
4478

---

[H:24][C:3](=[C:1]([C@@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '9\tsigma\t7\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C[C@H:21]1[CH2:20]CCC[C@]1([C:11](=[CH2:10])[O-:12])Cl>>C[C@@H-:21][C@]1(CCC[CH2:20][CH2:10][C:11]1=[O:12])Cl 10,11=10,20;12=11;20,21=21
4481

---

[H:24][C:3](=[C:1]([C@@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '20\tsigma\t11\t2; 12\tsigma\t4\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@@H]([C@@:23]([CH2:22]1)([C:11](=[CH2:10])[O-:12])Cl)C>>[H:20][CH2:10][C:11](=[O:12])[C@@-:23]([C@@H](C)CC[CH:21]=[CH2:22])Cl 10,11=10,20;12=11;20,21=21,22;22,23=23
4481

---

[H:24][C:3](=[C:1]([C@@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
σ_C-O > σ^*_C-Cl C[C@H]1CCCC[C@:20]1([C:10](=C)[O-:11])[Cl:21]>>C[C@H]1CCCC[C@@:20]1=[C:10]=C.[O:11].[Cl-:21] 10,11=10,20;20,21=21
4481

---

[H:24][C:3](=[C:1]([C@@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('13\tsigma\t6\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH2:11][C@H]1CCCC[C@:20]1(C(=C)[O-])[Cl:21]>>[H:10][C@@:20]1(CCCC[C@@H]1[CH2+:11])C(=C)[O-].[Cl-:21] 10,11=10,20;20,21=21
4481

---

[H:24][C:3](=[C:1]([C@@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('22\tsigma\t12\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH:11]1CCC[C@@H]([C@@:20]1(C(=C)[O-])[Cl:21])C>>[H:10][C@@:20]1([CH+:11]CCC[C@@H]1C)C(=C)[O-].[Cl-:21] 10,11=10,20;20,21=21
4481

---

[H:31][C:14]1([C:1](=[O:2])[C@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:32].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t10\t2; 9\tsigma\t23\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@@]12C[C:20]2=[O:21]>>CC[O:10][C:20]1(C[C@@]12CCCC[C@@H]2C)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CC[C@@]2(CC2=O)[C@H]([CH:22]1[H:23])C.CC[O-:10]>>[H-:23].[H:20][O:10]CC.C[C@H]1[CH:22]=[CH:21]CC[C@@]12CC2=O 10=20;20,21=21,22;22,23=23
4484

---

[H:31][C:14]1([C:1](=[O:2])[C@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:32].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@@]12C[C:20]2=[O:21]>>CC[O:10][C:20]1(C[C@@]12CCCC[C@@H]2C)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].C[C@H]1CC[CH2:21][CH2:20][C@@]12CC2=O>>CC[O:10][CH2:20][C@@]1(CC1=O)[C@@H](C)CC[CH2-:21] 10=20;20,21=21
4484

---

[H:26][C:10]1([C:9]([C:8]([C@@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_C-O C[CH2:20][O:21][C@]1(C[C@@]12CCCC[C@@H]2C)[O-:10]>>C[CH2:20][O:10][C@@]1(C[C@@]12CCCC[C@@H]2C)[O-:21] 10=20;20,21=21
4487

---

[H:26][C:10]1([C:9]([C:8]([C@@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tsigma\t3\t2; 1\tsigma\t6\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]1[C@]2([C@@:22]1([O-:10])[O:23]CC)CCCC[C@@H]2C>>[H:20][O:10][C@:22]1=[CH:21][C@@]12CCCC[C@@H]2C.CC[O-:23] 10=20;20,21=21,22;22,23=23
4487

---

[H:26][C:10]1([C:9]([C:8]([C@@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '28\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[C@]2([C@H]1C)C[C@]2([O-:10])OCC>>[H:20][O:10][C@@]1(C[C@]1(C[CH2-:23])[C@@H](C)[CH:21]=[CH2:22])OCC 10=20;20,21=21,22;22,23=23
4487

---

[H:26][C:10]1([C:9]([C:8]([C@@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '26\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@@]2(C[C@]2([O-:10])OCC)[C@H:23]([CH2:22]1)C>>[H:20][O:10][C@@]1(C[C@]1(CC[CH:21]=[CH2:22])[C@@H-:23]C)OCC 10=20;20,21=21,22;22,23=23
4487

---

[H:26][C:10]1([C:9]([C:8]([C@@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t28\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCC[C@]2([C@H]1C)C[C@]2([O-:10])OCC>>[H-:21].CCO[C@@]12C[C@@]13CCC[CH:20]([C@@H]3C)[O:10]2 10=20;20,21=21
4487

---

[H:26][C:10]1([C:9]([C:8]([C@@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
σ_C-C > σ^*_C-C CCO[C@:20]1([CH2:21][C@@:11]12[CH2:10]CCC[C@@H]2C)[O-]>>CCO[C@@:20]1([CH2:10]CCC[C@@H]([C@@+:11]1[CH2-:21])C)[O-] 10,11=10,20;20,21=21
4487

---

[H:26][C:10]1([C:9]([C:8]([C@@:7]2([C:3]([C@@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t26\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@:20](=[O:10])[C@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC[C@@]2(C[C@@]2([O-:10])OCC)[C@H](C1)C>>[H-:21].CCO[C@]12C[C@@]13CC[CH:20]([O:10]2)C[C@@H]3C 10=20;20,21=21
4490

---

[H:26][C:10]1([C:9]([C:8]([C@@:7]2([C:3]([C@@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t5\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@:20](=[O:10])[C@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O[C@@]1(C[C@@]12CCCC[C@@H]2C)[O-:10]>>[H:20][O:10][C@]1(C[C@@]12CCCC[C@@H]2C)O[CH-:21]C 10=20;20,21=21
4490

---

[H:23][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:25])[H:26])([H:12])[C:13]([H:27])([H:28])[H:29])([C:1](=[O:2])[C:3]([H:4])([H:17])[H:18])[Cl:14])([H:19])[H:20])([H:21])[H:22])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@]1(CCCC[C@@H]1C)Cl.CC[O-:10]>>[H:20][O:10]CC.C[C@H]1CCCC[C@@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@H]1[CH2:21][CH2:20]CC[C@@]1(C(=O)C)Cl>>CC[O:10][CH2:20]CC[C@@]([C@@H](C)[CH2-:21])(C(=O)C)Cl 10=20;20,21=21
4493

---

[H:23][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:25])[H:26])([H:12])[C:13]([H:27])([H:28])[H:29])([C:1](=[O:2])[C:3]([H:4])([H:17])[H:18])[Cl:14])([H:19])[H:20])([H:21])[H:22])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@]1(CCCC[C@@H]1C)Cl.CC[O-:10]>>[H:20][O:10]CC.C[C@H]1CCCC[C@@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][C@@:20]1(CCCC[C@@]1(C(=O)C)Cl)C.CC[O-:10]>>[H-:21].CC[O:10][C@:20]1(CCCC[C@@]1(C(=O)C)Cl)C 10=20;20,21=21
4493

---

[H:23][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:25])[H:26])([H:12])[C:13]([H:27])([H:28])[H:29])([C:1](=[O:2])[C:3]([H:4])([H:17])[H:18])[Cl:14])([H:19])[H:20])([H:21])[H:22])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@]1(CCCC[C@@H]1C)Cl.CC[O-:10]>>[H:20][O:10]CC.C[C@H]1CCCC[C@@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_Cl-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@:11]1(CCCC[C@@H]1C)[Cl:10].CC[O-]>>[H:20][Cl:10].CC[O-].C[C@H]1CCCC[C@@+:11]1[C:22](=[CH2:21])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4493

---

[H:24][C:3](=[C:1]([C@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '12\tsigma\t4\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C[C@H]1CCC[CH2:20][C@@:21]1([C:11](=[CH2:10])[O-:12])Cl>>C[C@H]1CCC[CH2:20][CH2:10][C:11](=[O:12])[C@-:21]1Cl 10,11=10,20;12=11;20,21=21
4496

---

[H:24][C:3](=[C:1]([C@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '22\tsigma\t12\t2; 4\tsigma\t7\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@@H:23]([C@:22]1([C:11](=[CH2:10])[O-:12])Cl)C>>[H:20][CH2:10][C:11](=[O:12])[C@:22](=[CH:21]CCC[C@H-:23]C)Cl 10,11=10,20;12=11;20,21=21,22;22,23=23
4496

---

[H:24][C:3](=[C:1]([C@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_Cl-C C[C@H]1CCCC[C@@:21]1([C:11](=[CH2:10])[O-:12])[Cl:20]>>C[C@H]1CCCC[C@@-:21]1[C:11](=[O:12])[CH2:10][Cl:20] 10,11=10,20;12=11;20,21=21
4496

---

[H:31][C:14]1([C:1](=[O:2])[C@@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:32].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@]12C[C:20]2=[O:21]>>CC[O:10][C:20]1(C[C@]12CCCC[C@@H]2C)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20][O-:10].C[C@H]1CCCC[C@]12CC2=O>>[CH3-:21].C[C@H]1CCCC[C@]12CC2=O.[CH2:20]=[O:10] 10=20;20,21=21
4499

---

[H:31][C:14]1([C:1](=[O:2])[C@@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:32].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 13\tsigma\t12\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@]12C[C:20]2=[O:21]>>CC[O:10][C:20]1(C[C@]12CCCC[C@@H]2C)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CC[O-:10].C[C@H]1CCC[CH2:23][C@:22]12C[C:21]2=[O:20]>>CC[O:10][O:20][C:21]1=[C@:22](C1)[C@@H](C)CCC[CH2-:23] 10=20;20,21=21,22;22,23=23
4499

---

[H:31][C:14]1([C:1](=[O:2])[C@@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:32].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '31\tsigma\t14\t2; 1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@]12C[C:20]2=[O:21]>>CC[O:10][C:20]1(C[C@]12CCCC[C@@H]2C)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])[C@@]12CCCC[C@@H]2C.CC[O-:10]>>[H:20][O:10]CC.C[C@H]1CCCC[C@]12[CH:21]=[C:22]2[O-:23] 10=20;20,21=21,22;22,23=23
4499

---

[H:31][C:14]1([C:1](=[O:2])[C@@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:32].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t23\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@]12C[C:20]2=[O:21]>>CC[O:10][C:20]1(C[C@]12CCCC[C@@H]2C)[O-:21] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]1CCC[C@@]2([C@H]1C)C[C:20]2=[O:21].CC[O-]>>[H+:11].CC[O-].C[C@H]1[CH:10]2CCC[C@@]13[C:20]2(C3)[O-:21] 10,11=10,20;20,21=21
4499

---

[H:31][C:14]1([C:1](=[O:2])[C@@:13]12[C:12]([C:11]([C:10]([C:9]([C@:7]2([H:8])[C:6]([H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:32].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C@H]1CCCC[C@]12C[C:20]2=[O:21]>>CC[O:10][C:20]1(C[C@]12CCCC[C@@H]2C)[O-:21] 10=20;20,21=21
σ_C-C > π^*_C=O CC[O-].C[C@H]1CCC[CH2:10][C@:11]12C[C:20]2=[O:21]>>CC[O-].C[C@H]1CCC[CH2:10][C:20]2([C@+:11]1C2)[O-:21] 10,11=10,20;20,21=21
4499

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_O-C C[CH2:21][O:20][C@]1(C[C@]12CCCC[C@@H]2C)[O-:10]>>C[CH2-:21].C[C@H]1CCCC[C@]12C[C@@]23[O:10][O:20]3 10=20;20,21=21
4502

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t12\t2; 7\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(CCCC[C@:22]12[CH2:23][C@]2([O-:10])OCC)C>>[H:20][O:10][C@]([CH2-:23])([C@:22]1=[C@:21](CCCC1)C)OCC 10=20;20,21=21,22;22,23=23
4502

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@]1(C[C@:20]12[CH2:21]CCC[C@@H]2C)[O-:10]>>CCO[C@@]12C[C@:20]1([O:10]2)[C@@H](C)CCC[CH2-:21] 10=20;20,21=21
4502

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t12\t2; 7\tsigma\t8\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(CCC[CH2:23][C@:22]12C[C@]2([O-:10])OCC)C>>[H:20][O:10][C@@]1(C[C@:22]1=[C@@:21](C)CCC[CH2-:23])OCC 10=20;20,21=21,22;22,23=23
4502

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@]1(C[C@]12C[CH2:20][CH2:21]C[C@@H]2C)[O-:10]>>CCO[C@@]12C[C@@]1(C[CH2:20][O:10]2)[C@@H](C)C[CH2-:21] 10=20;20,21=21
4502

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '28\tsigma\t11\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCC[C@@]2([C@H]1C)C[C@]2([O-:10])OCC>>[H:20][O:10][C@@]1(C[C@]12CCC[CH-:21][C@@H]2C)OCC 10=20;20,21=21
4502

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tsigma\t30\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
σ_C-H > σ^*_C-C [H:11][CH2:10][C@H]1CCCC[C@]12[CH2:21][C@:20]2([O-])OCC>>[H+:11].CCO[C@@:20]1([CH2:10][C@@H]2[C@]1(CCCC2)[CH2-:21])[O-] 10,11=10,20;20,21=21
4502

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t12\t2; 7\tsigma\t8\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(CCC[CH2:23][C@:22]12C[C@@]2([O-:10])OCC)C>>[H:20][O:10][C@]1(C[C@:22]1=[C@@:21](C)CCC[CH2-:23])OCC 10=20;20,21=21,22;22,23=23
4505

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@]1(C[C@]12C[CH2:21][CH2:20]C[C@@H]2C)[O-:10]>>CCO[C@]12C[C@]1([C@H](C[CH2:20][O:10]2)C)C[CH2-:21] 10=20;20,21=21
4505

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t28\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCC[C@@]2([C@H]1C)C[C@@]2([O-:10])OCC>>[H-:21].CCO[C@]12C[C@]13CCC[CH:20]([C@@H]3C)[O:10]2 10=20;20,21=21
4505

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
σ_C-C > σ^*_C-C [CH3:11][CH2:10]O[C@@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-]>>[CH3+:11].C[C@H]1CCCC[C@@]1([CH2-:21])[C@@:20]2([CH2:10]O2)[O-] 10,11=10,20;20,21=21
4505

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
σ_C-C > σ^*_C-C CCO[C@@:20]1([CH2:21][C@]12CC[CH2:11][CH2:10][C@@H]2C)[O-]>>CCO[C@:20]1([CH2:10][C@@H]([C@@]1([CH2-:21])CC[CH2+:11])C)[O-] 10,11=10,20;20,21=21
4505

---

[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('18\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21] 10=20;20,21=21
σ_H-C > σ^*_C-C [H:10][CH:11](C)O[C@@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-]>>[H:10][C@:20]([C@@]1(CCCC[C@@H]1C)[CH2-:21])([O-])O[CH+:11]C 10,11=10,20;20,21=21
4505

---

[H:10026][C:10010]1([C:10009]([C:10008]([C@:10007]2([C:10003]([C@@:10001]2([O-:10002])[O:10006][C:10005]([H:10018])([H:10019])[C:10004]([H:10015])([H:10016])[H:10017])([H:10020])[H:10021])[C@@:10012]([C:10011]1([H:10028])[H:10029])([H:10013])[C:10014]([H:10030])([H:10031])[H:10032])([H:10022])[H:10023])([H:10024])[H:10025])[H:10027].[H:26][C:10]1([C:9]([C:8]([C@:7]2([C:3]([C@@:1]2([O-:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])([H:20])[H:21])[C@@:12]([C:11]1([H:28])[H:29])([H:13])[C:14]([H:30])([H:31])[H:32])([H:22])[H:23])([H:24])[H:25])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C CCO[C@@]1(C[C@]12CCCC[C@@H]2C)[O-].CCO[C@@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-:10]>>CCO[C@:20](=[O:10])[C@@]1(CCCC[C@@H]1C)[CH2-:21].CCO[C@@]1(C[C@]12CCCC[C@@H]2C)[O-] 10=20;20,21=21
σ_C-O > σ^*_C-C CC[O:11][C@@:10]1(C[C@]12CCCC[C@@H]2C)[O-].CCO[C@@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-]>>CC[O+:11].CCO[C@:20]([C@@]1(CCCC[C@@H]1C)[CH2-:21])([C@@:10]2(C[C@]23CCCC[C@@H]3C)[O-])[O-] 10,11=10,20;20,21=21
4507

---

[H:15][C:9]1([C:1](=[O:2])[C:3]([C:6](=[O:7])[C:8]1([H:13])[H:14])([H:4])[C:10]([H:17])([H:18])[H:19])[H:16].[H:20][C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21]1([C:22](=[O:23])CCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[C:21]1=[C:22](CCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].C[CH:22]1[C:23](=O)CC[C:21]1=[O:20]>>CC[O:10][O:20][C:21](=[CH:22]C)CC[C-:23]=O 10=20;20,21=21,22;22,23=23
4508

---

[H:15][C:9]1([C:1](=[O:2])[C:3]([C:6](=[O:7])[C:8]1([H:13])[H:14])([H:4])[C:10]([H:17])([H:18])[H:19])[H:16].[H:20][C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21]1([C:22](=[O:23])CCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[C:21]1=[C:22](CCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].[CH3:23][CH:22]1[C:21](=[O:20])CCC1=O>>[CH3-:23].CC[O:10][O:20][C:21]1=[CH:22]C(=O)CC1 10=20;20,21=21,22;22,23=23
4508

---

[H:15][C:9]1([C:1](=[O:2])[C:3]([C:6](=[O:7])[C:8]1([H:13])[H:14])([H:4])[C:10]([H:17])([H:18])[H:19])[H:16].[H:20][C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21]1([C:22](=[O:23])CCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[C:21]1=[C:22](CCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][C:21]1([C:22](=[O:23])CC[C:11]1=[O:10])C.CC[O-]>>[H:20][O:10][C+:11]1CC[C:22](=[C:21]1C)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4508

---

[H:15][C:9]1([C:1](=[O:2])[C:3]([C:6](=[O:7])[C:8]1([H:13])[H:14])([H:4])[C:10]([H:17])([H:18])[H:19])[H:16].[H:20][C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21]1([C:22](=[O:23])CCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[C:21]1=[C:22](CCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C:21]1([C:22](=[O:23])C[CH2:10][C:11]1=O)C.CC[O-]>>[H:20][CH2:10]C[C:22](=[C:21](C)[C+:11]=O)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4508

---

[H:13][C:8]([H:14])([H:15])[C:6](=[O:7])[C:3]([H:4])([H:12])[C:1](=[O:2])[C:9]([H:16])([H:17])[H:18].[H:19][C:10]([H:20])([H:21])[C:11]([H:22])([H:23])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C:21](=O)[CH2:20]C(=O)C>>CC[O:10][CH2:20]C(=O)C.C[C-:21]=O 10=20;20,21=21
4511

---

[H:13][C:8]([H:14])([H:15])[C:6](=[O:7])[C:3]([H:4])([H:12])[C:1](=[O:2])[C:9]([H:16])([H:17])[H:18].[H:19][C:10]([H:20])([H:21])[C:11]([H:22])([H:23])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 8\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])CC(=O)C.CC[O-:10]>>[H-:23].CC[O:10][O:20][C:21](=[CH2:22])CC(=O)C 10=20;20,21=21,22;22,23=23
4511

---

[H:10013][C:10008]([H:10014])([H:10015])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10012])[C:10001](=[O:10002])[C:10009]([H:10016])([H:10017])[H:10018].[H:13][C:8]([H:14])([H:15])[C:6](=[O:7])[C:3]([H:4])([H:12])[C:1](=[O:2])[C:9]([H:16])([H:17])[H:18].[H:19][C:10]([H:20])([H:21])[C:11]([H:22])([H:23])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])C.CC[O-:10].CC(=O)CC(=O)C>>[H:20][O:10]CC.CC(=O)CC(=O)C.C[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10](C(=O)C)C(=O)C.[H:20][CH:21](C(=O)C)[C:22](=[O:23])C.CC[O-]>>[H+:11].[H:20][CH:10](C(=O)C)C(=O)C.CC[O-].C[C:22](=[CH:21]C(=O)C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4513

---

[H:17]/[C:1](=[C:2](\[C:9]([H:18])([H:19])[H:20])/[O-:3])/[C:7](=[O:8])[C:6]([H:14])([H:15])[H:16].[H:21][C:10]([H:22])([C:11]([H:23])([H:24])[C:4]([H:25])([H:26])[Br:5])[C:12]([H:27])([H:28])[Br:13]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t11\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[CH:10]/C(=O)C)/[O-:12].C(C[CH2:20][Br:21])CBr>>C[C:11](=[O:12])[CH:10]([CH2:20]CCCBr)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C/[C:11](=[CH:10]/C(=O)C)/[O-:12].C([CH2:21][CH2:20]Br)CBr>>C[C:11](=[O:12])[CH:10]([CH2:20]Br)C(=O)C.[CH2-:21]CCBr 10,11=10,20;12=11;20,21=21
4514

---

[H:17]/[C:1](=[C:2](\[C:9]([H:18])([H:19])[H:20])/[O-:3])/[C:7](=[O:8])[C:6]([H:14])([H:15])[H:16].[H:21][C:10]([H:22])([C:11]([H:23])([H:24])[C:4]([H:25])([H:26])[Br:5])[C:12]([H:27])([H:28])[Br:13]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tpi\t1\t2; 7\tsigma\t6\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[CH:10]/C(=O)C)/[O-:12].C(C[CH2:20][Br:21])CBr>>C[C:11](=[O:12])[CH:10]([CH2:20]CCCBr)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π_C=C > σ^*_C-Br C/[C:10](=[CH:11]/[C:12](=O)[CH3:13])/[O-].C(C[CH2:20][Br:21])CBr>>[CH3+:13].C[C:10]([CH2:20]CCCBr)([CH:11]=[C:12]=O)[O-].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
4514

---

[H:10017]/[C:10001](=[C:10002](\[C:10009]([H:10018])([H:10019])[H:10020])/[O-:10003])/[C:10007](=[O:10008])[C:10006]([H:10014])([H:10015])[H:10016].[H:17]/[C:1](=[C:2](\[C:9]([H:18])([H:19])[H:20])/[O-:3])/[C:7](=[O:8])[C:6]([H:14])([H:15])[H:16].[H:21][C:10]([H:22])([C:11]([H:23])([H:24])[C:4]([H:25])([H:26])[Br:5])[C:12]([H:27])([H:28])[Br:13]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t2\t2; 3\tsp3\tNone\t2', '10001\tsigma\t10017\t2')
n_O > π_C=C > σ^*_C-Br C/C(=C/C(=O)C)/[O-].C/[C:11](=[CH:10]/C(=O)C)/[O-:12].C(C[CH2:20][Br:21])CBr>>C/C(=C/C(=O)C)/[O-].C[C:11](=[O:12])[CH:10]([CH2:20]CCCBr)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21]/[C:20](=C(\C)/[O-])/C(=O)C.C/[C:11](=[CH:10]/C(=O)C)/[O-:12].C(CCBr)CBr>>[H-:21].C[C:11](=[O:12])[CH:10](C(=O)C)/[C:20](=C(\C)/[O-])/C(=O)C.C(CCBr)CBr 10,11=10,20;12=11;20,21=21
4515

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[C:14]([H:28])([H:29])[H:30])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[C:8]([H:21])([H:22])[C:9]([H:23])([H:24])[Br:10].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t6\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)C)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C:21](CCCCBr)C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](CCCBr)[C:22]([H:23])(C(=O)C)C(=O)C.CC[O-:10]>>[H-:23].[H:20][O:10]CC.CC(=O)[C:22](=[CH:21]CCCBr)C(=O)C 10=20;20,21=21,22;22,23=23
4517

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[C:14]([H:28])([H:29])[H:30])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[C:8]([H:21])([H:22])[C:9]([H:23])([H:24])[Br:10].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t7\t2; 6\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)C)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C:21](CCCCBr)C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](CCBr)[CH:22]([H:23])C(C(=O)C)C(=O)C.CC[O-:10]>>[H-:23].[H:20][O:10]CC.CC(=O)C([CH:22]=[CH:21]CCBr)C(=O)C 10=20;20,21=21,22;22,23=23
4517

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[C:14]([H:28])([H:29])[H:30])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[C:8]([H:21])([H:22])[C:9]([H:23])([H:24])[Br:10].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)C)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C:21](CCCCBr)C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][CH2:21][O-:10].CC(=O)C(CCCCBr)C(=O)C>>CC(=O)C(CCCCBr)C(=O)C.[CH3:20][O:10][CH2-:21] 10=20;20,21=21
4517

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[C:14]([H:28])([H:29])[H:30])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[C:8]([H:21])([H:22])[C:9]([H:23])([H:24])[Br:10].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)C)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C:21](CCCCBr)C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C:21]([CH2:10][CH2:11]CCBr)(C(=O)C)[C:22](=[O:23])C.CC[O-]>>[H:20][CH2:10][C:21](=[C:22](C)[O-:23])C(=O)C.CC[O-].[CH2+:11]CCBr 10,11=10,20;20,21=21,22;22,23=23
4517

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[C:14]([H:28])([H:29])[H:30])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[C:8]([H:21])([H:22])[C:9]([H:23])([H:24])[Br:10].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tpi\t11\t2; 13\tsigma\t25\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)C)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C:21](CCCCBr)C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH2:12][C:11](=[O:10])[C:21]([H:20])(CCCCBr)[C:22](=[O:23])C.CC[O-]>>[H+:13].[H:20][O:10][C:11](=[CH2:12])[C:21](=[C:22](C)[O-:23])CCCCBr.CC[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4517

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[C:14]([H:28])([H:29])[H:30])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[C:8]([H:21])([H:22])[C:9]([H:23])([H:24])[Br:10].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)C)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C:21](CCCCBr)C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)C)[C:22](=[O:23])C.C[CH2:11][O-:10]>>[H:20][O-:10].C[CH2+:11].C[C:22](=[C:21](CCCCBr)C(=O)C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4517

---

[H:10025][C:10013]([H:10026])([H:10027])[C:10011](=[O:10012])[C:10003]([H:10004])([C:10001](=[O:10002])[C:10014]([H:10028])([H:10029])[H:10030])[C:10006]([H:10017])([H:10018])[C:10007]([H:10019])([H:10020])[C:10008]([H:10021])([H:10022])[C:10009]([H:10023])([H:10024])[Br:10010].[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[C:14]([H:28])([H:29])[H:30])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[C:8]([H:21])([H:22])[C:9]([H:23])([H:24])[Br:10].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10012\tpi\t10011\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)C)[C:22](=[O:23])C.CC[O-:10].CC(=O)C(CCCCBr)C(=O)C>>[H:20][O:10]CC.CC(=O)C(CCCCBr)C(=O)C.C[C:22](=[C:21](CCCCBr)C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)C)[C:22](=[O:23])C.CC[O-].C[C:11](=[O:10])[CH:12]([CH2:13]CCCBr)C(=O)C>>[H:20][O:10][C:11](=[CH:12]C(=O)C)C.CC[O-].C[C:22](=[C:21](CCCCBr)C(=O)C)[O-:23].[CH2+:13]CCCBr 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4519

---

[H:16][C:9]([H:17])([H:18])/[C:3](=[C:1](/[C:7](=[O:8])[C:6]([H:13])([H:14])[H:15])\[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[C:4]([H:25])([H:26])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t3\t2; 2\tsp3\tNone\t2', '13\tsigma\t6\t2; 7\tpi\t8\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)C)/[O-:12]>>C[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])/[C:10](=[C:11](/C)\[O-:12])/CCCCBr>>[H:20][C:10](CCCCBr)([C:11](=[O:12])C)[C:22](=[CH2:21])[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
4520

---

[H:16][C:9]([H:17])([H:18])/[C:3](=[C:1](/[C:7](=[O:8])[C:6]([H:13])([H:14])[H:15])\[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[C:4]([H:25])([H:26])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t1\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)C)/[O-:12]>>C[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_C-Br C/C(=[C:11](\CCC[CH2:20][Br:21])/[C:10](=O)C)/[O-]>>C[C:10](=O)[CH2:20]CCC/[C+:11]=C(/C)\[O-].[Br-:21] 10,11=10,20;20,21=21
4520

---

[H:16][C:9]([H:17])([H:18])/[C:3](=[C:1](/[C:7](=[O:8])[C:6]([H:13])([H:14])[H:15])\[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[C:4]([H:25])([H:26])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tpi\t7\t2; 1\tpi\t3\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)C)/[O-:12]>>C[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
π_C=C > π_O=C > σ^*_C-Br C/[C:13](=[C:12](\CCC[CH2:20][Br:21])/[C:11](=[O:10])C)/[O-]>>C[C:11]1=[C:12](CCC[CH2:20][O:10]1)[C+:13](C)[O-].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
4520

---

[H:16][C:9]([H:17])([H:18])/[C:3](=[C:1](/[C:7](=[O:8])[C:6]([H:13])([H:14])[H:15])\[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[C:4]([H:25])([H:26])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)C)/[O-:12]>>C[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
π_C=C > σ^*_C-Br C/[C:10](=[C:11](\CCC[CH2:20][Br:21])/C(=O)C)/[O-]>>CC(=O)[C+:11]1CCC[CH2:20][C:10]1(C)[O-].[Br-:21] 10,11=10,20;20,21=21
4520

---

[H:16][C:9]([H:17])([H:18])/[C:3](=[C:1](/[C:7](=[O:8])[C:6]([H:13])([H:14])[H:15])\[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[C:4]([H:25])([H:26])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('12\tsigma\t11\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)C)/[O-:12]>>C[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_C-Br C/C(=C(\C[CH2:11][CH2:10][CH2:20][Br:21])/C(=O)C)/[O-]>>C/C(=C(\C[CH2+:11])/C(=O)C)/[O-].[CH2:10]=[CH2:20].[Br-:21] 10,11=10,20;20,21=21
4520

---

[H:16][C:9]([H:17])([H:18])/[C:3](=[C:1](/[C:7](=[O:8])[C:6]([H:13])([H:14])[H:15])\[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[C:4]([H:25])([H:26])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('21\tsigma\t11\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)C)/[O-:12]>>C[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_C-Br [H:10][CH:11](C[CH2:20][Br:21])C/C(=C(\C)/[O-])/C(=O)C>>[H:10][CH2:20]C[CH+:11]C/C(=C(\C)/[O-])/C(=O)C.[Br-:21] 10,11=10,20;20,21=21
4520

---

[H:10016][C:10009]([H:10017])([H:10018])/[C:10003](=[C:10001](/[C:10007](=[O:10008])[C:10006]([H:10013])([H:10014])[H:10015])\[C:10010]([H:10019])([H:10020])[C:10011]([H:10021])([H:10022])[C:10012]([H:10023])([H:10024])[C:10004]([H:10025])([H:10026])[Br:10005])/[O-:10002].[H:16][C:9]([H:17])([H:18])/[C:3](=[C:1](/[C:7](=[O:8])[C:6]([H:13])([H:14])[H:15])\[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[C:4]([H:25])([H:26])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t3\t2; 2\tsp3\tNone\t2', '10008\tpi\t10007\t2; 10001\tpi\t10003\t2')
n_O > π_C=C > σ^*_C-Br C/C(=C(\CCCCBr)/C(=O)C)/[O-].C/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)C)/[O-:12]>>C/C(=C(\CCCCBr)/C(=O)C)/[O-].C[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > π^*_C=C C/[C:23](=[C:22](\CCCCBr)/[C:21](=[O:20])C)/[O-].C/[C:11](=[C:10](\CCCCBr)/C(=O)C)/[O-:12]>>C[C-:23]([C:22](=[C:21](C)[O:20][C:10](CCCCBr)([C:11](=[O:12])C)C(=O)C)CCCCBr)[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
4521

---

[H:4][C:3]([H:9])([H:10])[C:1](=[O:2])[C:6]([H:11])([H:12])[H:13].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C(=O)C.CC[O-:10]>>[H-:21].CC[O:10][CH2:20]C(=O)C 10=20;20,21=21
4523

---

[H:4][C:3]([H:9])([H:10])[C:1](=[O:2])[C:6]([H:11])([H:12])[H:13].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][CH2:20][O-:10].CC(=O)C>>[CH3-:21].CC(=O)C.[CH2:20]=[O:10] 10=20;20,21=21
4523

---

[H:4][C:3]([H:9])([H:10])[C:1](=[O:2])[C:6]([H:11])([H:12])[H:13].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C[O-:10].CC(=O)C>>[H:20][O:10]C[CH2-:21].CC(=O)C 10=20;20,21=21
4523

---

[H:4][C:3]([H:9])([H:10])[C:1](=[O:2])[C:6]([H:11])([H:12])[H:13].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](C)[O-:10].CC(=O)C>>[H:20][O:10][CH-:21]C.CC(=O)C 10=20;20,21=21
4523

---

[H:4][C:3]([H:9])([H:10])[C:1](=[O:2])[C:6]([H:11])([H:12])[H:13].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.[CH3:11][CH2:10][O-]>>[H:20][CH2:10][O-].[CH3+:11].C[C:22](=[CH2:21])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4523

---

[H:14][C:4](=[C:3]([H:13])[C:1](=[O:2])[C:5]([H:10])([H:11])[H:12])[H:15].[H:19][C:7](=[C:8]([C:6]([H:16])([H:17])[H:18])[O-:9])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10\tsigma\t5\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].C[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C [H:20][CH2:21]C(=O)C=C.C[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])C.[CH2-:21]C(=O)C=C 10,11=10,20;12=11;20,21=21
4532

---

[H:14][C:4](=[C:3]([H:13])[C:1](=[O:2])[C:5]([H:10])([H:11])[H:12])[H:15].[H:19][C:7](=[C:8]([C:6]([H:16])([H:17])[H:18])[O-:9])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '14\tsigma\t4\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].C[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C [H:20][CH:21]=CC(=O)C.C[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])C.CC(=O)C=[CH-:21] 10,11=10,20;12=11;20,21=21
4532

---

[H:10014][C:10004](=[C:10003]([H:10013])[C:10001](=[O:10002])[C:10005]([H:10010])([H:10011])[H:10012])[H:10015].[H:14][C:4](=[C:3]([H:13])[C:1](=[O:2])[C:5]([H:10])([H:11])[H:12])[H:15].[H:19][C:7](=[C:8]([C:6]([H:16])([H:17])[H:18])[O-:9])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].CC(=O)C=C.C[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22](C)[O-:23].CC(=O)C=C 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=O CC(=C)[O-].C[C:11](=O)[CH:10]=C.C[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C+:11]=O.CC(=C)[O-].C[C:22](=[CH:21][CH2:20][CH:10]=C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4534

---

[H:26]/[C:2](=[C:3](/[C:4]([H:27])([H:28])[H:29])\[O-:1])/[C:13]([H:24])([H:25])[C:12]([H:22])([H:23])[C:10](=[O:11])[C:9]([H:19])([H:20])[H:21].[H:16][C:6]([H:17])([H:18])[C:5]([H:14])([H:15])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])C.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH3:21][CH2:20]O.CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>[CH3-:21].CC(=O)CC[CH:10]([CH2:20]O)[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21
4535

---

[H:26]/[C:2](=[C:3](/[C:4]([H:27])([H:28])[H:29])\[O-:1])/[C:13]([H:24])([H:25])[C:12]([H:22])([H:23])[C:10](=[O:11])[C:9]([H:19])([H:20])[H:21].[H:16][C:6]([H:17])([H:18])[C:5]([H:14])([H:15])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('11\tsp2\tNone\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])C.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > σ^*_H-O [H:20][O:21]CC.CC(=[O:10])CC/C=C(\C)/[O-]>>[H:20][O+:10]=C(C)CC/C=C(\C)/[O-].CC[O-:21] 10=20;20,21=21
4535

---

[H:26]/[C:2](=[C:3](/[C:4]([H:27])([H:28])[H:29])\[O-:1])/[C:13]([H:24])([H:25])[C:12]([H:22])([H:23])[C:10](=[O:11])[C:9]([H:19])([H:20])[H:21].[H:16][C:6]([H:17])([H:18])[C:5]([H:14])([H:15])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('3\tsigma\t1\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])C.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-O > σ^*_H-O [H:20][O:21]CC.CC(=O)CC/C=[C:10](\C)/[O-:11]>>[H:20]/[C:10](=C/CCC(=O)C)/C.CC[O-:21].[O:11] 10,11=10,20;20,21=21
4535

---

[H:26]/[C:2](=[C:3](/[C:4]([H:27])([H:28])[H:29])\[O-:1])/[C:13]([H:24])([H:25])[C:12]([H:22])([H:23])[C:10](=[O:11])[C:9]([H:19])([H:20])[H:21].[H:16][C:6]([H:17])([H:18])[C:5]([H:14])([H:15])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('24\tsigma\t13\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])C.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](CC(=O)C)/C=C(\C)/[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].CC(=O)C[CH+:11]/C=C(\C)/[O-] 10,11=10,20;20,21=21
4535

---

[H:10026]/[C:10002](=[C:10003](/[C:10004]([H:10027])([H:10028])[H:10029])\[O-:10001])/[C:10013]([H:10024])([H:10025])[C:10012]([H:10022])([H:10023])[C:10010](=[O:10011])[C:10009]([H:10019])([H:10020])[H:10021].[H:26]/[C:2](=[C:3](/[C:4]([H:27])([H:28])[H:29])\[O-:1])/[C:13]([H:24])([H:25])[C:12]([H:22])([H:23])[C:10](=[O:11])[C:9]([H:19])([H:20])[H:21].[H:16][C:6]([H:17])([H:18])[C:5]([H:14])([H:15])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10002\tpi\t10003\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CC(=O)CC/C=C(\C)/[O-].CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])C.CC[O-:21].CC(=O)CC/C=C(\C)/[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C CCO.CC(=O)CC/[CH:20]=[C:21](\C)/[O-].CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>CCO.C[C-:21]([CH:20](CCC(=O)C)[CH:10](CCC(=O)C)[C:11](=[O:12])C)[O-] 10,11=10,20;12=11;20,21=21
4536

---

[H:10026]/[C:10002](=[C:10003](/[C:10004]([H:10027])([H:10028])[H:10029])\[O-:10001])/[C:10013]([H:10024])([H:10025])[C:10012]([H:10022])([H:10023])[C:10010](=[O:10011])[C:10009]([H:10019])([H:10020])[H:10021].[H:26]/[C:2](=[C:3](/[C:4]([H:27])([H:28])[H:29])\[O-:1])/[C:13]([H:24])([H:25])[C:12]([H:22])([H:23])[C:10](=[O:11])[C:9]([H:19])([H:20])[H:21].[H:16][C:6]([H:17])([H:18])[C:5]([H:14])([H:15])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10003\tsigma\t10004\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CC(=O)CC/C=C(\C)/[O-].CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])C.CC[O-:21].CC(=O)CC/C=C(\C)/[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCO.CC(=O)CC/C=[C:20](\[CH3:21])/[O-].CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>[CH3-:21].CCO.CC(=O)CC/C=[C:20](/[CH:10](CCC(=O)C)[C:11](=[O:12])C)\[O-] 10,11=10,20;12=11;20,21=21
4536

---

[H:26]/[C:2](=[C:3](/[C:4]([H:27])([H:28])[H:29])\[O-:1])/[C:13]([H:24])([H:25])[C:12]([H:22])([H:23])[C:10](=[O:11])[C:9]([H:19])([H:20])[H:21].[H:10016][C:10006]([H:10017])([H:10018])[C:10005]([H:10014])([H:10015])[O:10008][H:10007].[H:16][C:6]([H:17])([H:18])[C:5]([H:14])([H:15])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('10008\tsigma\t10005\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCO.CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])C.CCO.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]CC.C[CH2:11][OH:10].CC(=O)CC/C=C(\C)/[O-]>>[H:20][OH:10].C[CH2+:11].CC[O-:21].CC(=O)CC/C=C(\C)/[O-] 10,11=10,20;20,21=21
4537

---

[H:4][C:3]([H:14])([H:15])[C:1](=[O:2])[C:6]([H:16])([H:17])[C:7]([H:18])([H:19])[C:8]([H:20])([H:21])[C:9](=[O:10])[C:11]([H:22])([H:23])[H:24].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCCC(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)CCC[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C[O-:10].CC(=O)CCCC(=O)C>>[H:20][O:10]C[CH2-:21].CC(=O)CCCC(=O)C 10=20;20,21=21
4538

---

[H:4][C:3]([H:14])([H:15])[C:1](=[O:2])[C:6]([H:16])([H:17])[C:7]([H:18])([H:19])[C:8]([H:20])([H:21])[C:9](=[O:10])[C:11]([H:22])([H:23])[H:24].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCCC(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)CCC[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C[CH2:11][CH2:10]C(=O)C.CC[O-]>>[H:20][CH2:10]C(=O)C.CC[O-].[CH2:21]=[C:22](C[CH2+:11])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4538

---

[H:4][C:3]([H:14])([H:15])[C:1](=[O:2])[C:6]([H:16])([H:17])[C:7]([H:18])([H:19])[C:8]([H:20])([H:21])[C:9](=[O:10])[C:11]([H:22])([H:23])[H:24].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tpi\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCCC(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)CCC[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCC[C:11](=[O:10])C.CC[O-]>>[H:20][O:10][C+:11](C)CCC[C:22](=[CH2:21])[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4538

---

[H:19][C:7](=[C:8]([C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:10])([H:11])[H:12])[O-:9])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CCC[C:11](=[CH2:10])[O-:12]>>C[C:20]1(CCC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCC[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])CCC[C:22](=[CH2:21])[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
4541

---

[H:19][C:7](=[C:8]([C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:10])([H:11])[H:12])[O-:9])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2; 4\tsigma\t5\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CCC[C:11](=[CH2:10])[O-:12]>>C[C:20]1(CCC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_C-C C[C:21](=[O:20])[CH2:22][CH2:23]C[C:11](=[CH2:10])[O-:12]>>C[C:21](=[CH2:22])[O:20][CH2:10][C:11](=[O:12])C[CH2-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
4541

---

[H:19][C:7](=[C:8]([C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:10])([H:11])[H:12])[O-:9])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('15\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CCC[C:11](=[CH2:10])[O-:12]>>C[C:20]1(CCC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11](C[C:20](=[O:21])C)CC(=C)[O-]>>[H:10][C:20](C)(C[CH+:11]CC(=C)[O-])[O-:21] 10,11=10,20;20,21=21
4541

---

[H:26][C:10]1([C:11](=[O:12])[C:13]([C@:5]([C:8]([C:9]1([H:24])[H:25])([H:22])[H:23])([C:4]([H:19])([H:20])[H:21])[O-:1])([H:28])[H:29])[H:27].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '6\tsigma\t7\t2; 2\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@@]1(CCCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][CH2:22][CH3:23].C[C@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@@]1(CCCC(=O)C1)C.[CH3-:23].[CH2:22]=[O:21] 10=20;20,21=21,22;22,23=23
4544

---

[H:26][C:10]1([C:11](=[O:12])[C:13]([C@:5]([C:8]([C:9]1([H:24])[H:25])([H:22])[H:23])([C:4]([H:19])([H:20])[H:21])[O-:1])([H:28])[H:29])[H:27].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@@]1(CCCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O.C[C@]1(CCCC(=O)C1)[O-:10]>>[H-:21].C[CH:20](O)[O:10][C@@]1(CCCC(=O)C1)C 10=20;20,21=21
4544

---

[H:26][C:10]1([C:11](=[O:12])[C:13]([C@:5]([C:8]([C:9]1([H:24])[H:25])([H:22])[H:23])([C:4]([H:19])([H:20])[H:21])[O-:1])([H:28])[H:29])[H:27].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@@]1(CCCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@]1(CCCC(=O)C1)[O-:10].CCO>>[H-:21].CCO.C1CC(=O)C[C@]2(C1)[CH2:20][O:10]2 10=20;20,21=21
4544

---

[H:26][C:10]1([C:11](=[O:12])[C:13]([C@:5]([C:8]([C:9]1([H:24])[H:25])([H:22])[H:23])([C:4]([H:19])([H:20])[H:21])[O-:1])([H:28])[H:29])[H:27].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tpi\t11\t2; 13\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@@]1(CCCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO.C[C@:23]1(CCC[C:21](=[O:20])[CH2:22]1)[O-:10]>>CCO.C[C@-:23]1CCC[C:21](=[CH2:22])[O:20][O:10]1 10=20;20,21=21,22;22,23=23
4544

---

[H:15][C:6]1([C:1](=[O:2])[C:3]([C@:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[H:14])[H:16].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t7\t2; 6\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1C[C@@](CC(=O)[CH:22]1[H:23])(C)O.CC[O-:10]>>[H-:23].[H:20][O:10]CC.C[C@]1(C[CH:21]=[CH:22]C(=O)C1)O 10=20;20,21=21,22;22,23=23
4547

---

[H:15][C:6]1([C:1](=[O:2])[C:3]([C@:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[H:14])[H:16].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@:20]1(CCCC(=O)[CH2:21]1)O>>CC[O:10][C@:20](C)(CCCC(=O)[CH2-:21])O 10=20;20,21=21
4547

---

[H:15][C:6]1([C:1](=[O:2])[C:3]([C@:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[H:14])[H:16].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[CH2:10][C@@:11]1(C)O.CC[O-]>>[H:20][CH2:10]CC[C:22](=[CH:21][C@+:11](C)O)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4547

---

[H:10015][C:10006]1([C:10001](=[O:10002])[C:10003]([C@:10009]([C:10008]([C:10007]1([H:10017])[H:10018])([H:10019])[H:10020])([C:10010]([H:10021])([H:10022])[H:10023])[O:10011][H:10024])([H:10004])[H:10014])[H:10016].[H:15][C:6]1([C:1](=[O:2])[C:3]([C@:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[H:14])[H:16].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10009\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@@]1(C)O.CC[O-:10].C[C@]1(CCCC(=O)C1)O>>[H:20][O:10]CC.C[C@]1(CCCC(=O)C1)O.C[C@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@@]1(C)O.CC[O-].C[C@:11]1(CCCC(=O)[CH2:10]1)O>>[H:20][CH2:10]C(=O)CCC[C@+:11](C)O.CC[O-].C[C@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10,11=10,20;20,21=21,22;22,23=23
4549

---

[H:10015][C:10006]1([C:10001](=[O:10002])[C:10003]([C@:10009]([C:10008]([C:10007]1([H:10017])[H:10018])([H:10019])[H:10020])([C:10010]([H:10021])([H:10022])[H:10023])[O:10011][H:10024])([H:10004])[H:10014])[H:10016].[H:15][C:6]1([C:1](=[O:2])[C:3]([C@:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[H:14])[H:16].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@@]1(C)O.CC[O-:10].C[C@]1(CCCC(=O)C1)O>>[H:20][O:10]CC.C[C@]1(CCCC(=O)C1)O.C[C@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1C(=O)CCC[C@@]1(C)O.[H:20][CH:21]1[C:22](=[O:23])CCC[C@@]1(C)O.CC[O-]>>[H:10][H:20].CC[O-].C[C@]1(CCC[C:22](=[CH:21]1)[O-:23])O.C[C@]1(CCCC(=O)[CH+:11]1)O 10,11=10,20;20,21=21,22;22,23=23
4549

---

[H:26][C:10]1([C:11](=[O:12])[C:13]([C@@:5]([C:8]([C:9]1([H:24])[H:25])([H:22])[H:23])([C:4]([H:19])([H:20])[H:21])[O-:1])([H:28])[H:29])[H:27].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tsigma\t4\t2; 5\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]1(CCCC(=O)[CH2:23]1)[O-:10].CCO>>[H:20][O:10][C@:22](=[CH2:21])CCCC(=O)[CH2-:23].CCO 10=20;20,21=21,22;22,23=23
4550

---

[H:26][C:10]1([C:11](=[O:12])[C:13]([C@@:5]([C:8]([C:9]1([H:24])[H:25])([H:22])[H:23])([C:4]([H:19])([H:20])[H:21])[O-:1])([H:28])[H:29])[H:27].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t13\t2; 5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1C(=O)CC[CH2:23][C@:22]1(C)[O-:10].CCO>>[H:20][O:10][C@@:22](=[CH:21]C(=O)CC[CH2-:23])C.CCO 10=20;20,21=21,22;22,23=23
4550

---

[H:26][C:10]1([C:11](=[O:12])[C:13]([C@@:5]([C:8]([C:9]1([H:24])[H:25])([H:22])[H:23])([C:4]([H:19])([H:20])[H:21])[O-:1])([H:28])[H:29])[H:27].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t13\t2; 11\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[C:22](=O)[CH2:23]CC[C@]1(C)[O-:10].CCO>>[H:20][O:10][C@@](C)(CC[CH2-:23])[CH:21]=[C:22]=O.CCO 10=20;20,21=21,22;22,23=23
4550

---

[H:26][C:10]1([C:11](=[O:12])[C:13]([C@@:5]([C:8]([C:9]1([H:24])[H:25])([H:22])[H:23])([C:4]([H:19])([H:20])[H:21])[O-:1])([H:28])[H:29])[H:27].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tpi\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C CCO.C[C@@]1(CCC[C:21](=[O:20])C1)[O-:10]>>CCO.C[C@]12CCC[C-:21](C1)[O:20][O:10]2 10=20;20,21=21
4550

---

[H:26][C:10]1([C:11](=[O:12])[C:13]([C@@:5]([C:8]([C:9]1([H:24])[H:25])([H:22])[H:23])([C:4]([H:19])([H:20])[H:21])[O-:1])([H:28])[H:29])[H:27].[H:10016][C:10003]([H:10017])([H:10018])[C:10002]([H:10014])([H:10015])[O:10007][H:10006].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCO.C[C@@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCCC(=O)C1)C.CCO.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]CC.CC[OH:10].C[C@@]1(CCCC(=O)C1)[O-]>>[H:20][OH+:10]CC.CC[O-:21].C[C@@]1(CCCC(=O)C1)[O-] 10=20;20,21=21
4552

---

[H:15][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[H:14])[H:16].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].C[C@@:23]1(CCC[C:21](=[O:20])[CH2:22]1)O>>CC[O:10][O:20][C:21](=[CH2:22])CCC[C@@-:23](C)O 10=20;20,21=21,22;22,23=23
4553

---

[H:15][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[H:14])[H:16].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1CC(=O)C[C@@](C1)(C)O.CC[O-:10]>>[H-:21].CC[O:10][CH:20]1CC(=O)C[C@@](C1)(C)O 10=20;20,21=21
4553

---

[H:15][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[H:14])[H:16].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@:21]1([CH2:20]CCC(=O)C1)O>>CC[O:10][CH2:20]CCC(=O)C[C@@-:21](C)O 10=20;20,21=21
4553

---

[H:15][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[H:14])[H:16].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](C)[O-:10].C[C@@]1(CCCC(=O)C1)O>>[H:20][O:10][CH-:21]C.C[C@@]1(CCCC(=O)C1)O 10=20;20,21=21
4553

---

[H:15][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[H:14])[H:16].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])[CH2:11][CH2:10]C[C@]1(C)O.CC[O-]>>[H:20][CH2:10]C[C@@](C)([CH:21]=[C:22]([CH2+:11])[O-:23])O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4553

---

[H:14][C:6](=[C:7]([H:16])[C:1](=[O:2])[Cl:8])[H:15].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_O > π^*_C=O CC[O-:10].C=C[C:20](=[O:21])Cl>>CC[O:10][C:20](C=C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_Cl-C CC[O-:10].C=C[C:21](=O)[Cl:20]>>CC[O:10][Cl:20].C=C[C-:21]=O 10=20;20,21=21
4556

---

[H:14][C:6](=[C:7]([H:16])[C:1](=[O:2])[Cl:8])[H:15].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t7\t2')
n_O > π^*_C=O CC[O-:10].C=C[C:20](=[O:21])Cl>>CC[O:10][C:20](C=C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21](=C)C(=O)Cl.CC[O-:10]>>[H:20][O:10]CC.C=[C-:21]C(=O)Cl 10=20;20,21=21
4556

---

[H:14][C:6](=[C:7]([H:16])[C:1](=[O:2])[Cl:8])[H:15].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C=C[C:20](=[O:21])Cl>>CC[O:10][C:20](C=C)([O-:21])Cl 10=20;20,21=21
σ_C-C > π^*_C=O [CH3:10][CH2:11][O-].C=C[C:20](=[O:21])Cl>>[CH3:10][C:20](C=C)([O-:21])Cl.[CH2+:11][O-] 10,11=10,20;20,21=21
4556

---

[H:14][C:6](=[C:7]([H:16])[C:1](=[O:2])[Cl:8])[H:15].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C=C[C:20](=[O:21])Cl>>CC[O:10][C:20](C=C)([O-:21])Cl 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10]C[O-].C=C[C:20](=[O:21])Cl>>[H+:11].C=C[C:20]([CH2:10]C[O-])([O-:21])Cl 10,11=10,20;20,21=21
4556

---

[H:15][C:8](=[C:7]([H:14])[C@:1]([O-:2])([O:6][C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])[Cl:3])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2; 1\tsigma\t6\t2')
n_O > σ^*_C-Cl CCO[C@:20](C=C)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-O CC[O:23][C@:22]([CH:21]=[CH2:20])([O-:10])Cl>>CC[O-:23].[CH2:20]1[CH:21]=[C@:22]([O:10]1)Cl 10=20;20,21=21,22;22,23=23
4559

---

[H:15][C:8](=[C:7]([H:14])[C@@:1]([O-:2])([O:6][C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])[Cl:3])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t7\t2')
n_O > σ^*_C-Cl CCO[C@@:20](C=C)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])C=C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21](=C)[C@@]([O-:10])(OCC)Cl>>[H:20][O:10][C@]([C-:21]=C)(OCC)Cl 10=20;20,21=21
4562

---

[H:10015][C:10008](=[C:10007]([H:10014])[C@@:10001]([O-:10002])([O:10006][C:10005]([H:10012])([H:10013])[C:10004]([H:10009])([H:10010])[H:10011])[Cl:10003])[H:10016].[H:15][C:8](=[C:7]([H:14])[C@@:1]([O-:2])([O:6][C:5]([H:12])([H:13])[C:4]([H:9])([H:10])[H:11])[Cl:3])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10008\tpi\t10007\t2; 10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@](C=C)([O-])Cl.CCO[C@@:20](C=C)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])C=C.CCO[C@@](C=C)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-Cl > π_C=C > σ^*_C-Cl CCO[C@@:12]([CH:11]=[CH2:10])([O-])[Cl:13].CCO[C@@:20](C=C)([O-])[Cl:21]>>CCO[C@@:12](=[CH:11][CH2:10][C@@:20](C=C)([O-])OCC)[O-].[Cl-:21].[Cl+:13] 10,11=10,20;12,13=11,12;20,21=21
4564

---

[H:21][C:11](=[C:10]([H:20])[C:8](=[O:9])[O:7][C:1](=[O:2])[C:6]([H:17])([H:18])[H:19])[H:22].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tsigma\t17\t2')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])OC(=O)C=C>>CC[O:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])OC(=O)C=C.CC[O-:10]>>[H-:23].CC[O:10][O:20][C:21](=[CH2:22])OC(=O)C=C 10=20;20,21=21,22;22,23=23
4565

---

[H:21][C:11](=[C:10]([H:20])[C:8](=[O:9])[O:7][C:1](=[O:2])[C:6]([H:17])([H:18])[H:19])[H:22].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t10\t2; 8\tpi\t9\t2')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])OC(=O)C=C>>CC[O:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](=C)[C:22](=[O:23])OC(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)O[C:22](=[C:21]=C)[O-:23] 10=20;20,21=21,22;22,23=23
4565

---

[H:21][C:11](=[C:10]([H:20])[C:8](=[O:9])[O:7][C:1](=[O:2])[C:6]([H:17])([H:18])[H:19])[H:22].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])OC(=O)C=C>>CC[O:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
n_O > π^*_C=O CC[O-].C[C:20](=[O:21])[O:10]C(=O)C=C>>CC[O-].C[C:20](=[O+:10]C(=O)C=C)[O-:21] 10=20;20,21=21
4565

---

[H:21][C:11](=[C:10]([H:20])[C:8](=[O:9])[O:7][C:1](=[O:2])[C:6]([H:17])([H:18])[H:19])[H:22].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tpi\t11\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])OC(=O)C=C>>CC[O:10][C:20](C)([O-:21])OC(=O)C=C 10=20;20,21=21
π_C=C > π^*_C=O CC[O-].C[C:20](=[O:21])OC(=O)[CH:10]=[CH2:11]>>CC[O-].C[C:20]1([CH:10](C(=O)O1)[CH2+:11])[O-:21] 10,11=10,20;20,21=21
4565

---

[H:10021][C:10011](=[C:10010]([H:10020])[C:10001](=[O:10002])[O:10009][C:10007](=[O:10008])[C:10006]([H:10017])([H:10018])[H:10019])[H:10022].[H:21][C:11](=[C:10]([H:20])[C:1](=[O:2])[O:9][C:7](=[O:8])[C:6]([H:17])([H:18])[H:19])[H:22].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10011\tpi\t10010\t2; 10001\tsigma\t10009\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].CC(=O)OC(=O)C=C.CC(=O)O[C:20](=[O:21])C=C>>CC[O:10][C:20](C=C)([O-:21])OC(=O)C.CC(=O)OC(=O)C=C 10=20;20,21=21
σ_C-O > π_C=C > π^*_C=O CC[O-].CC(=O)[O:13][C:12](=O)[CH:11]=[CH2:10].CC(=O)O[C:20](=[O:21])C=C>>CC[O-].CC(=O)[O+:13].CC(=O)O[C:20]([CH2:10][CH:11]=[C:12]=O)(C=C)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4569

---

[H:10021][C:10011](=[C:10010]([H:10020])[C:10001](=[O:10002])[O:10009][C:10007](=[O:10008])[C:10006]([H:10017])([H:10018])[H:10019])[H:10022].[H:21][C:11](=[C:10]([H:20])[C:1](=[O:2])[O:9][C:7](=[O:8])[C:6]([H:17])([H:18])[H:19])[H:22].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10010\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].CC(=O)OC(=O)C=C.CC(=O)O[C:20](=[O:21])C=C>>CC[O:10][C:20](C=C)([O-:21])OC(=O)C.CC(=O)OC(=O)C=C 10=20;20,21=21
σ_C-C > π^*_C=O CC[O-].CC(=O)O[C:10](=O)[CH:11]=C.CC(=O)O[C:20](=[O:21])C=C>>CC[O-].CC(=O)O[C:10](=O)[C:20](C=C)([O-:21])OC(=O)C.C=[CH+:11] 10,11=10,20;20,21=21
4574

---

[H:21][C:11](=[C:10]([H:20])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CCO[C@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C[CH2:10][O:11][C@:20](C)([O-])[O:21]C(=O)C=C>>C[CH2:10][C@:20](C)([O-])[O+:11].C=CC(=O)[O-:21] 10,11=10,20;20,21=21
4575

---

[H:10021][C:10011](=[C:10010]([H:10020])[C:10008](=[O:10009])[O:10003][C@@:10001]([C:10007]([H:10017])([H:10018])[H:10019])([O-:10002])[O:10006][C:10005]([H:10015])([H:10016])[C:10004]([H:10012])([H:10013])[H:10014])[H:10022].[H:21][C:11](=[C:10]([H:20])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](C)([O-])OC(=O)C=C.CCO[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CCO[C@:20](=[O:10])C.CCO[C@](C)([O-])OC(=O)C=C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CCO[C@](C)([O-])[O:10]C(=O)C=C.CCO[C@:20](C)([O-])[O:21]C(=O)C=C>>CCO[C@](C)([O-])[O+:10](C(=O)C=C)[C@:20](C)([O-])OCC.C=CC(=O)[O-:21] 10=20;20,21=21
4577

---

[H:21][C:11](=[C:10]([H:20])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:17])([H:18])[H:19])([O-:2])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:22]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([O-:10])[O:21]C(=O)C=C>>CCO[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CC[O:21][C@@:20](C)([O-:10])OC(=O)C=C>>CC[O-:21].C[C@@:20](=[O:10])OC(=O)C=C 10=20;20,21=21
4578

---

[H:18][C:8](=[C:7]([H:17])[C@@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10]C(=O)[O:21][C@@:20](C=C)([O-])OCC>>[H+:11].CCO[C@@:20]([CH2:10]C(=O)[O-:21])(C=C)[O-] 10,11=10,20;20,21=21
4581

---

[H:18][C:8](=[C:7]([H:17])[C@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t8\t2; 7\tsigma\t17\t2')
n_O > σ^*_C-O CCO[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]=[C:22]([H:23])[C@@]([O-:10])(OCC)OC(=O)C>>[H-:23].[H:20][O:10][C@]([C:22]#[CH:21])(OCC)OC(=O)C 10=20;20,21=21,22;22,23=23
4584

---

[H:18][C:8](=[C:7]([H:17])[C@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tsigma\t11\t2; 9\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=O)[O:23][C@](C=C)([O-:10])OCC>>[H:20][O:10][C@@](C=C)([O-:23])OCC.[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
4584

---

[H:18][C:8](=[C:7]([H:17])[C@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t5\t2')
n_O > σ^*_C-O CCO[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O[C@@](C=C)([O-:10])OC(=O)C>>[H:20][O:10][C@](C=C)(O[CH-:21]C)OC(=O)C 10=20;20,21=21
4584

---

[H:18][C:8](=[C:7]([H:17])[C@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][CH2:11]O[C@@:20](C=C)([O-])[O:21]C(=O)C>>CC(=O)[O-:21].[CH3:10][C@@:20](C=C)([O-])O[CH2+:11] 10,11=10,20;20,21=21
4584

---

[H:10018][C:10008](=[C:10007]([H:10017])[C@:10001]([O-:10002])([O:10003][C:10009](=[O:10010])[C:10011]([H:10020])([H:10021])[H:10022])[O:10006][C:10005]([H:10015])([H:10016])[C:10004]([H:10012])([H:10013])[H:10014])[H:10019].[H:18][C:8](=[C:7]([H:17])[C@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10008\tpi\t10007\t2; 10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](C=C)([O-])OC(=O)C.CCO[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C=C.CCO[C@@](C=C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-O > π_C=C > σ^*_C-O CCO[C@@:12]([CH:11]=[CH2:10])([O-:13])OC(=O)C.CCO[C@@:20](C=C)([O-])[O:21]C(=O)C>>CCO[C@:12](=[CH:11][CH2:10][C@@:20](C=C)([O-])OCC)OC(=O)C.CC(=O)[O-:21].[O:13] 10,11=10,20;12,13=11,12;20,21=21
4586

---

[H:10018][C:10008](=[C:10007]([H:10017])[C@:10001]([O-:10002])([O:10003][C:10009](=[O:10010])[C:10011]([H:10020])([H:10021])[H:10022])[O:10006][C:10005]([H:10015])([H:10016])[C:10004]([H:10012])([H:10013])[H:10014])[H:10019].[H:18][C:8](=[C:7]([H:17])[C@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10010\tpi\t10009\t2; 10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](C=C)([O-])OC(=O)C.CCO[C@@:20](C=C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C=C.CCO[C@@](C=C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
n_O > π_O=C > σ^*_C-O CCO[C@@](C=C)([O-])[O:12][C:11](=[O:10])C.CCO[C@@:20](C=C)([O-])[O:21]C(=O)C>>CCO[C@:20](C=C)([O-])[O:10][C:11](=[O+:12][C@](C=C)([O-])OCC)C.CC(=O)[O-:21] 10,11=10,20;12=11;20,21=21
4586

---

[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[O:10][C:6]([H:16])([H:17])[H:18])[H:21].[H:14][C:7](=[C:8]([C:5]([H:11])([H:12])[H:13])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '16\tsigma\t6\t2; 10\tsigma\t1\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].CO[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]([O-:23])OC 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_O-C [H:20][CH2:21][O:22][C:23](=O)C=C.C[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])C.C=C[C-:23]=O.[CH2:21]=[O:22] 10,11=10,20;12=11;20,21=21,22;22,23=23
4590

---

[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[O:10][C:6]([H:16])([H:17])[H:18])[H:21].[H:14][C:7](=[C:8]([C:5]([H:11])([H:12])[H:13])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tsigma\t10\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].CO[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]([O-:23])OC 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=C > σ^*_C-O C[C:11](=[CH2:10])[O-:12].C[O:23][C:22](=O)[CH:21]=[CH2:20]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]=O.C[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
4590

---

[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[O:10][C:6]([H:16])([H:17])[H:18])[H:21].[H:10014][C:10007](=[C:10008]([C:10005]([H:10011])([H:10012])[H:10013])[O-:10009])[H:10015].[H:14][C:7](=[C:8]([C:5]([H:11])([H:12])[H:13])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tpi\t10007\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC(=C)[O-].C[C:11](=[CH2:10])[O-:12].CO[C:22](=[O:23])[CH:21]=[CH2:20]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]([O-:23])OC 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=C C[C:20](=[CH2:21])[O-].C[C:11](=[CH2:10])[O-:12].COC(=O)C=C>>C[C:11](=[O:12])[CH2:10][C:20](C)([CH2-:21])[O-].COC(=O)C=C 10,11=10,20;12=11;20,21=21
4591

---

[H:11][C:7](=[C:6]([H:10])[C:1](=[O:2])[O:3][H:4])[H:12].[H:13][C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '10\tsigma\t6\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C=C.CC[O-:10]>>[H:20][O:10]CC.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C:21](=C)[C:22](=O)[OH:23].CC[O-:10]>>[H:20][O:10]CC.C=[C:21]=[C:22]=O.[OH-:23] 10=20;20,21=21,22;22,23=23
4593

---

[H:11][C:7](=[C:6]([H:10])[C:1](=[O:2])[O:3][H:4])[H:12].[H:13][C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('1\tpi\t2\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C=C.CC[O-:10]>>[H:20][O:10]CC.C=CC(=O)[O-:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][O:21][C:10](=[O:11])C=C.CC[O-]>>[H:20][C:10](C=C)([O-:21])[O+:11].CC[O-] 10,11=10,20;20,21=21
4593

---

[H:11][C:7](=[C:6]([H:10])[C:1](=[O:2])[O:3][H:4])[H:12].[H:13][C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('6\tsigma\t10\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C=C.CC[O-:10]>>[H:20][O:10]CC.C=CC(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][C:10](=C)C(=O)[O:21][H:20].CC[O-]>>[H+:11].[H:20][C:10](=C)C(=O)[O-:21].CC[O-] 10,11=10,20;20,21=21
4593

---

[H:11][C:7](=[C:6]([H:10])[C:1](=[O:2])[O:3][H:4])[H:12].[H:13][C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('16\tsigma\t9\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C=C.CC[O-:10]>>[H:20][O:10]CC.C=CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)[O-].[H:20][O:21]C(=O)C=C>>[H:20][H:10].C[CH+:11][O-].C=CC(=O)[O-:21] 10,11=10,20;20,21=21
4593

---

[H:10011][C:10007](=[C:10006]([H:10010])[C:10001](=[O:10002])[O:10003][H:10004])[H:10012].[H:11][C:7](=[C:6]([H:10])[C:1](=[O:2])[O:3][H:4])[H:12].[H:13][C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C=C.CC[O-:10].C=CC(=O)O>>[H:20][O:10]CC.C=CC(=O)O.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]C(=O)C=C.CC[O-].C=CC(=O)[OH:10]>>[H:20][OH+:10]C(=O)C=C.CC[O-].C=CC(=O)[O-:21] 10=20;20,21=21
4595

---

[H:4][C:3]([H:9])([H:10])[C:1](=[O:2])[C:6]([H:11])([H:12])[H:13].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:21][C:20](=O)C>>[CH3-:21].CC[O:10][C:20](=O)C 10=20;20,21=21
4596

---

[H:4][C:3]([H:9])([H:10])[C:1](=[O:2])[C:6]([H:11])([H:12])[H:13].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](C)[O-:10].CC(=O)C>>[H:20][O:10][CH-:21]C.CC(=O)C 10=20;20,21=21
4596

---

[H:10004][C:10003]([H:10009])([H:10010])[C:10001](=[O:10002])[C:10006]([H:10011])([H:10012])[H:10013].[H:4][C:3]([H:9])([H:10])[C:1](=[O:2])[C:6]([H:11])([H:12])[H:13].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC[O-:10].CC(=O)C>>[H:20][O:10]CC.CC(=O)C.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C(=O)C.[H:20][CH2:21][C:22](=[O:23])C.CC[O-]>>[H:10][H:20].CC[O-].C[C:22](=[CH2:21])[O-:23].CC(=O)[CH2+:11] 10,11=10,20;20,21=21,22;22,23=23
4598

---

[H:25][C:4](=[C:3]([H:24])[C:1](=[O:2])[N:10]([C:6]([H:17])([H:18])[C:5]([H:14])([H:15])[H:16])[C:11]([H:19])([H:20])[C:12]([H:21])([H:22])[H:23])[H:26].[H:30][C:7](=[C:8]([C:13]([H:27])([H:28])[H:29])[O-:9])[H:31]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '17\tsigma\t6\t2; 10\tsigma\t1\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[O-:12]>>CCN(CC)[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_N-C [H:20][CH:21](C)[N:22](CC)[C:23](=O)C=C.C[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])C.CC[N:22]=[CH:21]C.C=C[C-:23]=O 10,11=10,20;12=11;20,21=21,22;22,23=23
4599

---

[H:25][C:4](=[C:3]([H:24])[C:1](=[O:2])[N:10]([C:6]([H:17])([H:18])[C:5]([H:14])([H:15])[H:16])[C:11]([H:19])([H:20])[C:12]([H:21])([H:22])[H:23])[H:26].[H:10030][C:10007](=[C:10008]([C:10013]([H:10027])([H:10028])[H:10029])[O-:10009])[H:10031].[H:30][C:7](=[C:8]([C:13]([H:27])([H:28])[H:29])[O-:9])[H:31]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10030\tsigma\t10007\t2; 10008\tsigma\t10013\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].CC(=C)[O-].C[C:11](=[CH2:10])[O-:12]>>CCN(CC)[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23].CC(=C)[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[C:22]([CH3:23])[O-].CCN(CC)C(=O)C=C.C[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])C.[CH3-:23].CCN(CC)C(=O)C=C.[CH:21]#[C:22][O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
4600

---

[H:10025][C:10004](=[C:10003]([H:10024])[C:10001](=[O:10002])[N:10010]([C:10006]([H:10017])([H:10018])[C:10005]([H:10014])([H:10015])[H:10016])[C:10011]([H:10019])([H:10020])[C:10012]([H:10021])([H:10022])[H:10023])[H:10026].[H:25][C:4](=[C:3]([H:24])[C:1](=[O:2])[N:10]([C:6]([H:17])([H:18])[C:5]([H:14])([H:15])[H:16])[C:11]([H:19])([H:20])[C:12]([H:21])([H:22])[H:23])[H:26].[H:30][C:7](=[C:8]([C:13]([H:27])([H:28])[H:29])[O-:9])[H:31]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10004\tpi\t10003\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN(CC)C(=O)C=C.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[O-:12]>>CCN(CC)C(=O)C=C.CCN(CC)[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
π_C=C > π^*_C=C > π^*_C=O CCN(CC)C(=O)[CH:11]=[CH2:10].CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].CC(=C)[O-]>>CCN(CC)[C:22](=[CH:21][CH2:20][CH2:10][CH+:11]C(=O)N(CC)CC)[O-:23].CC(=C)[O-] 10,11=10,20;20,21=21,22;22,23=23
4601

---

[H:19][C:4](=[C:3]([H:18])[C:1](=[O:2])[N:10]([H:17])[C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[H:14])[H:20].[H:24][C:7](=[C:8]([C:11]([H:21])([H:22])[H:23])[O-:9])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tsigma\t10\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[O-:12]>>CCN[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-N CC[NH:21][C:20](=O)C=C.C[C:11](=[CH2:10])[O-:12]>>CC[NH-:21].C[C:11](=[O:12])[CH2:10][C:20](=O)C=C 10,11=10,20;12=11;20,21=21
4605

---

[H:19][C:4](=[C:3]([H:18])[C:1](=[O:2])[N:10]([H:17])[C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[H:14])[H:20].[H:10024][C:10007](=[C:10008]([C:10011]([H:10021])([H:10022])[H:10023])[O-:10009])[H:10025].[H:24][C:7](=[C:8]([C:11]([H:21])([H:22])[H:23])[O-:9])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tsigma\t10011\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].CC(=C)[O-].C[C:11](=[CH2:10])[O-:12]>>CCN[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23].CC(=C)[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-C CCNC(=O)C=C.[CH3:21][C:20](=C)[O-].C[C:11](=[CH2:10])[O-:12]>>[CH3-:21].CCNC(=O)C=C.C[C:11](=[O:12])[CH2:10][C:20](=C)[O-] 10,11=10,20;12=11;20,21=21
4606

---

[H:19][C:4](=[C:3]([H:18])[C:1](=[O:2])[N:10]([H:17])[C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[H:14])[H:20].[H:10024][C:10007](=[C:10008]([C:10011]([H:10021])([H:10022])[H:10023])[O-:10009])[H:10025].[H:24][C:7](=[C:8]([C:11]([H:21])([H:22])[H:23])[O-:9])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].CC(=C)[O-].C[C:11](=[CH2:10])[O-:12]>>CCN[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23].CC(=C)[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-O CCNC(=O)C=C.C[C:20](=C)[O-:21].C[C:11](=[CH2:10])[O-:12]>>CCNC(=O)C=C.C[C:20](=C)[CH2:10][C:11](=[O:12])C.[O-2:21] 10,11=10,20;12=11;20,21=21
4606

---

[H:12][C:7](=[C:6]([H:11])[C:1](=[O:2])[N:3]([H:4])[H:10])[H:13].[H:14][C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)C=C.CC[O-:10]>>[H:20][O:10]CC.C=CC(=O)[NH-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_N-H [H:23][NH:22][C:21](=[O:20])C=C.CC[O-:10]>>[H-:23].CC[O:10][O:20][C:21](=[NH:22])C=C 10=20;20,21=21,22;22,23=23
4608

---

[H:12][C:7](=[C:6]([H:11])[C:1](=[O:2])[N:3]([H:4])[H:10])[H:13].[H:14][C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tsigma\t11\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)C=C.CC[O-:10]>>[H:20][O:10]CC.C=CC(=O)[NH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](=C)C(=O)N.CC[O-:10]>>[H-:21].CC[O:10][C:20](=C)C(=O)N 10=20;20,21=21
4608

---

[H:10012][C:10007](=[C:10006]([H:10011])[C:10001](=[O:10002])[N:10003]([H:10004])[H:10010])[H:10013].[H:12][C:7](=[C:6]([H:11])[C:1](=[O:2])[N:3]([H:4])[H:10])[H:13].[H:14][C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)C=C.CC[O-:10].C=CC(=O)N>>[H:20][O:10]CC.C=CC(=O)N.C=CC(=O)[NH-:21] 10=20;20,21=21
σ_N-H > σ^*_H-N [H:11][NH:10]C(=O)C=C.[H:20][NH:21]C(=O)C=C.CC[O-]>>[H+:11].[H:20][NH:10]C(=O)C=C.CC[O-].C=CC(=O)[NH-:21] 10,11=10,20;20,21=21
4610

---

[H:11][C:5](=[C:6]([H:13])[C:8](=[N:7][H:14])[O-:9])[H:12].[H:15][C:4](=[C:3]([H:17])[C:1](=[O:2])[N:10]([H:18])[H:19])[H:16]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2; 8\tpi\t7\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_N=C > π^*_C=C > π^*_C=O [CH2:20]=[CH:21][C:22](=[O:23])N.C=C[C:11](=[NH:10])[O-:12]>>C=C[C:11](=[O:12])[NH:10][CH2:20][CH:21]=[C:22](N)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
π_C=N > π_C=C > π^*_C=C > π^*_C=O [CH2:20]=[CH:21][C:22](=[O:23])N.[CH2:10]=[CH:11][C:12](=[NH:13])[O-]>>[CH2:20]([CH2:10][CH:11]=[C:12]([NH+:13])[O-])[CH:21]=[C:22](N)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4611

---

[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])/[C:5](=[C:6](\[N:16]([H:28])[H:29])/[O-:7])/[H:27])[H:22]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '21\tsigma\t10\t2')
n_O > π_C=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)NC/[CH:10]=[C:11](\N)/[O-:12]>>[H:20][CH:10](CNC(=O)C=C)[C:11](=[O:12])N.C=CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21]=CC(=O)NC/[CH:10]=[C:11](\N)/[O-:12].C=CC(=O)N>>[H:20][CH:10](CNC(=O)C=[CH-:21])[C:11](=[O:12])N.C=CC(=O)N 10,11=10,20;12=11;20,21=21
4614

---

[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])/[C:5](=[C:6](\[N:16]([H:28])[H:29])/[O-:7])/[H:27])[H:22]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2') ('13\tpi\t12\t2; 14\tsigma\t24\t2', '4\tsigma\t3\t2')
n_O > π_C=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)NC/[CH:10]=[C:11](\N)/[O-:12]>>[H:20][CH:10](CNC(=O)C=C)[C:11](=[O:12])N.C=CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
σ_N-H > π_O=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.[H:13][N:12](C/C=C(\N)/[O-])[C:11](=[O:10])C=C>>[H+:13].[H:20][O:10][C:11](=[N:12]C/C=C(\N)/[O-])C=C.C=CC(=O)[NH-:21] 10,11=10,20;12,13=11,12;20,21=21
4614

---

[H:22][C:12](=[C:11]([H:21])[C:9](=[O:10])[N:8]([H:20])[C:7]([H:18])([H:19])[C:6]([H:16])([H:17])[C:1](=[O:2])[N:3]([H:4])[H:15])[H:23].[H:24][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)CCNC(=O)C=C.CC[O-:10]>>[H:20][O:10]CC.C=CC(=O)NCCC(=O)[NH-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_N-H [H:23][NH:22][C:21](=[O:20])CCNC(=O)C=C.CC[O-:10]>>[H-:23].CC[O:10][O:20][C:21](=[NH:22])CCNC(=O)C=C 10=20;20,21=21,22;22,23=23
4617

---

[H:22][C:12](=[C:11]([H:21])[C:9](=[O:10])[N:8]([H:20])[C:7]([H:18])([H:19])[C:6]([H:16])([H:17])[C:1](=[O:2])[N:3]([H:4])[H:15])[H:23].[H:24][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '18\tsigma\t7\t2; 6\tsigma\t16\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)CCNC(=O)C=C.CC[O-:10]>>[H:20][O:10]CC.C=CC(=O)NCCC(=O)[NH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]([CH:21]([H:20])NC(=O)C=C)C(=O)N.CC[O-:10]>>[H-:23].[H:20][O:10]CC.C=CC(=O)N[CH:21]=[CH:22]C(=O)N 10=20;20,21=21,22;22,23=23
4617

---

[H:22][C:12](=[C:11]([H:21])[C:9](=[O:10])[N:8]([H:20])[C:7]([H:18])([H:19])[C:6]([H:16])([H:17])[C:1](=[O:2])[N:3]([H:4])[H:15])[H:23].[H:24][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('2\tpi\t1\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)CCNC(=O)C=C.CC[O-:10]>>[H:20][O:10]CC.C=CC(=O)NCCC(=O)[NH-:21] 10=20;20,21=21
π_O=C > σ^*_H-N [H:20][NH:21][C:11](=[O:10])CCNC(=O)C=C.CC[O-]>>[H:20][O:10][C+:11](CCNC(=O)C=C)[NH-:21].CC[O-] 10,11=10,20;20,21=21
4617

---

[H:22][C:12](=[C:11]([H:21])[C:9](=[O:10])[N:8]([H:20])[C:7]([H:18])([H:19])[C:6]([H:16])([H:17])[C:1](=[O:2])[N:3]([H:4])[H:15])[H:23].[H:24][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('7\tsigma\t8\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)CCNC(=O)C=C.CC[O-:10]>>[H:20][O:10]CC.C=CC(=O)NCCC(=O)[NH-:21] 10=20;20,21=21
σ_C-N > σ^*_H-N [H:20][NH:21]C(=O)C[CH2:10][NH:11]C(=O)C=C.CC[O-]>>[H:20][CH2:10]CC(=O)[NH-:21].CC[O-].C=CC(=O)[NH+:11] 10,11=10,20;20,21=21
4617

---

[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])[C:16]([H:27])([H:28])[C:6](=[N:5][H:29])[O-:7])[H:22]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > π_N=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]>>[H:20][NH:10][C:11](=[O:12])CCNC(=O)C=C.C=CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_N=C > π^*_O=C C=C[C:21](=[O:20])N.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]>>C=C[C-:21](N)[O:20][NH:10][C:11](=[O:12])CCNC(=O)C=C 10,11=10,20;12=11;20,21=21
4620

---

[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])[C:16]([H:27])([H:28])[C:6](=[N:5][H:29])[O-:7])[H:22]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '10\tpi\t11\t2')
n_O > π_N=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]>>[H:20][NH:10][C:11](=[O:12])CCNC(=O)C=C.C=CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_N=C > π^*_C=C C=CC(=O)N.[CH2:20]=[CH:21]C(=O)NCC[C:11](=[NH:10])[O-:12]>>C=CC(=O)N.C1CNC(=O)[CH-:21][CH2:20][NH:10][C:11]1=[O:12] 10,11=10,20;12=11;20,21=21
4620

---

[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])[C:16]([H:27])([H:28])[C:6](=[N:5][H:29])[O-:7])[H:22]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '11\tpi\t10\t2')
n_O > π_N=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]>>[H:20][NH:10][C:11](=[O:12])CCNC(=O)C=C.C=CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_N=C > π^*_C=C C=CC(=O)N.[CH2:21]=[CH:20]C(=O)NCC[C:11](=[NH:10])[O-:12]>>[CH2-:21][CH:20]1C(=O)NCC[C:11](=[O:12])[NH:10]1.C=CC(=O)N 10,11=10,20;12=11;20,21=21
4620

---

[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])[C:16]([H:27])([H:28])[C:6](=[N:5][H:29])[O-:7])[H:22]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '12\tsigma\t14\t2')
n_O > π_N=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]>>[H:20][NH:10][C:11](=[O:12])CCNC(=O)C=C.C=CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_N=C > σ^*_C-N C=CC(=O)N.C=C[C:20](=O)[NH:21]CC[C:11](=[NH:10])[O-:12]>>C=CC(=O)N.C=C[C:20](=O)[NH:10][C:11](=[O:12])CC[NH-:21] 10,11=10,20;12=11;20,21=21
4620

---

[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])[C:16]([H:27])([H:28])[C:6](=[N:5][H:29])[O-:7])[H:22]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '27\tsigma\t16\t2; 15\tsigma\t25\t2')
n_O > π_N=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]>>[H:20][NH:10][C:11](=[O:12])CCNC(=O)C=C.C=CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_N=C > σ^*_H-C > σ^*_C-H [H:20][CH:21]([CH:22]([H:23])NC(=O)C=C)[C:11](=[NH:10])[O-:12].C=CC(=O)N>>[H-:23].[H:20][NH:10][C:11](=[O:12])[CH:21]=[CH:22]NC(=O)C=C.C=CC(=O)N 10,11=10,20;12=11;20,21=21,22;22,23=23
4620

---

[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])[C:16]([H:27])([H:28])[C:6](=[N:5][H:29])[O-:7])[H:22]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2') ('9\tpi\t8\t2', '4\tsigma\t3\t2')
n_O > π_N=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]>>[H:20][NH:10][C:11](=[O:12])CCNC(=O)C=C.C=CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
π_C=C > σ^*_H-N [H:20][NH:21]C(=O)[CH:11]=[CH2:10].C=CC(=O)NCCC(=N)[O-]>>[H:20][CH2:10][CH+:11]C(=O)[NH-:21].C=CC(=O)NCCC(=N)[O-] 10,11=10,20;20,21=21
4620

---

[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])[C:16]([H:27])([H:28])[C:6](=[N:5][H:29])[O-:7])[H:22]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2') ('13\tpi\t12\t2; 14\tsigma\t24\t2', '4\tsigma\t3\t2')
n_O > π_N=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]>>[H:20][NH:10][C:11](=[O:12])CCNC(=O)C=C.C=CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
σ_N-H > π_O=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.[H:13][N:12](CCC(=N)[O-])[C:11](=[O:10])C=C>>[H+:13].[H:20][O:10][C:11](=[N:12]CCC(=N)[O-])C=C.C=CC(=O)[NH-:21] 10,11=10,20;12,13=11,12;20,21=21
4620

---

[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])[C:16]([H:27])([H:28])[C:6](=[N:5][H:29])[O-:7])[H:22]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2') ('16\tsigma\t15\t2', '4\tsigma\t3\t2')
n_O > π_N=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]>>[H:20][NH:10][C:11](=[O:12])CCNC(=O)C=C.C=CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)N[CH2:11][CH2:10]C(=N)[O-]>>[H:20][CH2:10]C(=N)[O-].C=CC(=O)[NH-:21].C=CC(=O)N[CH2+:11] 10,11=10,20;20,21=21
4620

---

[H:4][C:3]([H:9])([H:10])[C:1](=[O:2])[C:6]([H:11])([H:12])[H:13].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.[CH3:10][CH2:11][O-]>>[H:20][CH3:10].C[C:22](=[CH2:21])[O-:23].[CH2+:11][O-] 10,11=10,20;20,21=21,22;22,23=23
4623

---

[H:14][C:4](=[C:3]([H:16])[C:1]#[N:2])[H:15].[H:10012][C:10007](=[C:10008]([C:10005]([H:10006])([H:10010])[H:10011])[O-:10009])[H:10013].[H:12][C:7](=[C:8]([C:5]([H:6])([H:10])[H:11])[O-:9])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tpi\t10007\t2')
n_O > π_C=C > π^*_C=C > π^*_C#N CC(=C)[O-].C[C:11](=[CH2:10])[O-:12].[CH2:20]=[CH:21][C:22]#[N:23]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]=[N-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=C C[C:20](=[CH2:21])[O-].C[C:11](=[CH2:10])[O-:12].C=CC#N>>C[C:11](=[O:12])[CH2:10][C:20](C)([CH2-:21])[O-].C=CC#N 10,11=10,20;12=11;20,21=21
4627

---

[H:14][C:4](=[C:3]([H:16])[C:1]#[N:2])[H:15].[H:10012][C:10007](=[C:10008]([C:10005]([H:10006])([H:10010])[H:10011])[O-:10009])[H:10013].[H:12][C:7](=[C:8]([C:5]([H:6])([H:10])[H:11])[O-:9])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tsigma\t10005\t2')
n_O > π_C=C > π^*_C=C > π^*_C#N CC(=C)[O-].C[C:11](=[CH2:10])[O-:12].[CH2:20]=[CH:21][C:22]#[N:23]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]=[N-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-C [CH3:21][C:20](=C)[O-].C[C:11](=[CH2:10])[O-:12].C=CC#N>>[CH3-:21].C[C:11](=[O:12])[CH2:10][C:20](=C)[O-].C=CC#N 10,11=10,20;12=11;20,21=21
4627

---

[H:10014][C:10004](=[C:10003]([H:10016])[C:10001]#[N:10002])[H:10015].[H:14][C:4](=[C:3]([H:16])[C:1]#[N:2])[H:15].[H:12][C:7](=[C:8]([C:5]([H:6])([H:10])[H:11])[O-:9])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10004\tpi\t10003\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C#N C[C:11](=[CH2:10])[O-:12].C=CC#N.[CH2:20]=[CH:21][C:22]#[N:23]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]=[N-:23].C=CC#N 10,11=10,20;12=11;20,21=21,22;22,23=23
π_C=C > π^*_C=C > π^*_C#N CC(=C)[O-].[CH2:10]=[CH:11]C#N.[CH2:20]=[CH:21][C:22]#[N:23]>>CC(=C)[O-].[CH2:20]([CH2:10][CH+:11]C#N)[CH:21]=[C:22]=[N-:23] 10,11=10,20;20,21=21,22;22,23=23
4628

---

[H:4][C:3]([H:9])([H:10])[C:1](=[O:2])[C:6]([H:11])([H:12])[H:13].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[CH2-:21] 10=20;20,21=21
4629

---

[H:20][C:4](=[C:3]([H:19])/[C:1](=[N:2]/[C:6]([H:15])([H:16])[H:17])/[H:18])[H:21].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '18\tsigma\t1\t2; 2\tsigma\t6\t2')
n_O > π_C=C > π^*_C=C > π^*_C=N C[C:11](=[CH2:10])[O-:12].C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][N-:23]C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_N-C [H:20]/[C:21](=[N:22]\[CH3:23])/C=C.C[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])C.[CH3-:23].C=C[C:21]#[N:22] 10,11=10,20;12=11;20,21=21,22;22,23=23
4632

---

[H:20][C:4](=[C:3]([H:19])/[C:1](=[N:2]/[C:6]([H:15])([H:16])[H:17])/[H:18])[H:21].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tpi\t4\t2')
n_O > π_C=C > π^*_C=C > π^*_C=N C[C:11](=[CH2:10])[O-:12].C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][N-:23]C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_N=C > π^*_C=C C[C:11](=[CH2:10])[O-:12].C/[N:20]=[CH:21]/[CH:22]=[CH2:23]>>C[C:11](=[O:12])[CH2:10][N:20](C)[CH:21]=[CH:22][CH2-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
4632

---

[H:20][C:4](=[C:3]([H:19])/[C:1](=[N:2]/[C:6]([H:15])([H:16])[H:17])/[H:18])[H:21].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('8\tpi\t7\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=N C[C:11](=[CH2:10])[O-:12].C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][N-:23]C 10,11=10,20;12=11;20,21=21,22;22,23=23
π_C=C > π^*_C=C > π^*_C=N C[C:10](=[CH2:11])[O-].C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>C[C:10]([CH2+:11])([CH2:20][CH:21]=[CH:22][N-:23]C)[O-] 10,11=10,20;20,21=21,22;22,23=23
4632

---

[H:20][C:4](=[C:3]([H:19])/[C:1](=[N:2]/[C:6]([H:15])([H:16])[H:17])/[H:18])[H:21].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=N C[C:11](=[CH2:10])[O-:12].C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][N-:23]C 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_H-C > π^*_C=C > π^*_C=N [H:10][CH2:11]/[N:23]=[CH:22]/[CH:21]=[CH2:20].CC(=C)[O-]>>[H:10][CH2:20][CH:21]=[CH:22][N-:23][CH2+:11].CC(=C)[O-] 10,11=10,20;20,21=21,22;22,23=23
4632

---

[H:20][C:4](=[C:3]([H:19])/[C:1](=[N:2]/[C:6]([H:15])([H:16])[H:17])/[H:18])[H:21].[H:10013][C:10007](=[C:10008]([C:10005]([H:10010])([H:10011])[H:10012])[O-:10009])[H:10014].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tpi\t10007\t2')
n_O > π_C=C > π^*_C=C > π^*_C=N CC(=C)[O-].C[C:11](=[CH2:10])[O-:12].C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][N-:23]C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=C C[C:20](=[CH2:21])[O-].C[C:11](=[CH2:10])[O-:12].C/N=C/C=C>>C[C:11](=[O:12])[CH2:10][C:20](C)([CH2-:21])[O-].C/N=C/C=C 10,11=10,20;12=11;20,21=21
4633

---

[H:20][C:4](=[C:3]([H:19])/[C:1](=[N:2]/[C:6]([H:15])([H:16])[H:17])/[H:18])[H:21].[H:10013][C:10007](=[C:10008]([C:10005]([H:10010])([H:10011])[H:10012])[O-:10009])[H:10014].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10010\tsigma\t10005\t2; 10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=C > π^*_C=N CC(=C)[O-].C[C:11](=[CH2:10])[O-:12].C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][N-:23]C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=C)[O-:23].C[C:11](=[CH2:10])[O-:12].C/N=C/C=C>>[H:20][CH2:10][C:11](=[O:12])C.C/N=C/C=C.C=[C:22]=[CH2:21].[O-2:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
4633

---

[H:4][C:3]([H:9])([H:10])[C:1](=[O:2])[C:6]([H:11])([H:12])[H:13].[H:10014][C:10007]([H:10015])([H:10016])[C:10008]([H:10017])([H:10018])[O-:10005].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10008\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC[O-].CC[O-:10]>>[H:20][O:10]CC.CC[O-].C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C C[CH2:21][O-:20].CC[O-:10].CC(=O)C>>C[CH2-:21].CC[O:10][O-:20].CC(=O)C 10=20;20,21=21
4636

---

[H:10018][C:10007](=[C:10008]([C:10005]([H:10015])([H:10016])[H:10017])[O-:10009])[H:10019].[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tsigma\t10005\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])C.CC(=C)[O-].C[C:11](=[CH2:10])[O-:12]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CC(=O)C.[CH3:21][C:20](=C)[O-].C[C:11](=[CH2:10])[O-:12]>>[CH3-:21].CC(=O)C.C[C:11](=[O:12])[CH2:10][C:20](=C)[O-] 10,11=10,20;12=11;20,21=21
4639

---

[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:10006][C:10003]([H:10010])([H:10011])[C:10001](=[O:10002])[C:10004]([H:10012])([H:10013])[H:10014].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10003\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC(=O)C.C[C:20](=[O:21])C.C[C:11](=[CH2:10])[O-:12]>>CC(=O)C.C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O [CH3:11][C:10](=O)C.C[C:20](=[O:21])C.CC(=C)[O-]>>[CH3+:11].CC(=C)[O-].C[C:10](=O)[C:20](C)(C)[O-:21] 10,11=10,20;20,21=21
4640

---

[H:18][C:4]([H:19])([H:20])[C:5](=[O:8])[C:9]([H:21])([H:22])[C:10]([C:11]([H:23])([H:24])[H:25])([C:12]([H:26])([H:27])[H:28])[O-:1].[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CO.CC(=O)CC(C)(C)[O-:10]>>[H-:21].CC(=O)CC(C)(C)[O:10][CH2:20]CO 10=20;20,21=21
4641

---

[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[C:3]([H:4])([H:13])[C:7]([C:8]([H:17])([H:18])[H:19])([C:9]([H:20])([H:21])[H:22])[O:10][H:23].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CC(=O)[CH2:21][C:20](C)(C)O>>CC[O:10][C:20](C)(C)O.CC(=O)[CH2-:21] 10=20;20,21=21
4644

---

[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[C:3]([H:4])([H:13])[C:7]([C:8]([H:17])([H:18])[H:19])([C:9]([H:20])([H:21])[H:22])[O:10][H:23].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t8\t2; 7\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](C)(CC(=O)C)[OH:23].CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH2:21])CC(=O)C.[OH-:23] 10=20;20,21=21,22;22,23=23
4644

---

[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[C:3]([H:4])([H:13])[C:7]([C:8]([H:17])([H:18])[H:19])([C:9]([H:20])([H:21])[H:22])[O:10][H:23].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C(C)(CC(=O)C)O.CC[O-:10]>>[H-:21].CC[O:10][CH2:20]C(C)(CC(=O)C)O 10=20;20,21=21
4644

---

[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[C:3]([H:4])([H:13])[C:7]([C:8]([H:17])([H:18])[H:19])([C:9]([H:20])([H:21])[H:22])[O:10][H:23].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][CH2:20][O-:10].CC(=O)CC(C)(C)O>>[CH3-:21].CC(=O)CC(C)(C)O.[CH2:20]=[O:10] 10=20;20,21=21
4644

---

[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[C:3]([H:4])([H:13])[C:7]([C:8]([H:17])([H:18])[H:19])([C:9]([H:20])([H:21])[H:22])[O:10][H:23].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)[OH:10].CC[O-]>>[H:20][OH+:10]C(C)(C)[CH:21]=[C:22](C)[O-:23].CC[O-] 10=20;20,21=21,22;22,23=23
4644

---

[H:19][C:9]1([C:1](=[O:2])[C:3]([C:6]([C:7]([C:8]1([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:4])[H:12])[H:20].[H:21][C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1CCCC[C:22]1=[O:23].CC[O-:10]>>[H:20][O:10]CC.C1CC[C:22](=[CH:21]C1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C[O-:10].C1CCC(=O)CC1>>[H-:21].C1CCC(=O)CC1.[CH2:20]1C[O:10]1 10=20;20,21=21
4647

---

[H:19][C:9]1([C:1](=[O:2])[C:3]([C:6]([C:7]([C:8]1([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:4])[H:12])[H:20].[H:21][C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1CCCC[C:22]1=[O:23].CC[O-:10]>>[H:20][O:10]CC.C1CC[C:22](=[CH:21]C1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1CCCC[C:22]1=[O:23].[CH3:11][CH2:10][O-]>>[H:20][CH2:10][O-].[CH3+:11].C1CC[C:22](=[CH:21]C1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4647

---

[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:17][C:4](=[C:3]([H:16])[C:1](=[O:2])[C:5]([H:13])([H:14])[H:15])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '5\tsigma\t1\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:22](=[O:23])[CH:21]=[CH2:20].C1CC[C:11](=[CH:10]C1)[O-:12]>>C[C:22](=[CH:21][CH2:20][CH:10]1CCCC[C:11]1=[O:12])[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-C [CH3:20][C:21](=O)C=C.C1CC[C:11](=[CH:10]C1)[O-:12]>>[CH3:20][CH:10]1CCCC[C:11]1=[O:12].C=C[C-:21]=O 10,11=10,20;12=11;20,21=21
4650

---

[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:17][C:4](=[C:3]([H:16])[C:1](=[O:2])[C:5]([H:13])([H:14])[H:15])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:22](=[O:23])[CH:21]=[CH2:20].C1CC[C:11](=[CH:10]C1)[O-:12]>>C[C:22](=[CH:21][CH2:20][CH:10]1CCCC[C:11]1=[O:12])[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=C CC(=O)[CH:21]=[CH2:20].C1CC[C:11](=[CH:10]C1)[O-:12]>>CC(=O)[CH-:21][CH2:20][CH:10]1CCCC[C:11]1=[O:12] 10,11=10,20;12=11;20,21=21
4650

---

[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:17][C:4](=[C:3]([H:16])[C:1](=[O:2])[C:5]([H:13])([H:14])[H:15])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10\tsigma\t6\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:22](=[O:23])[CH:21]=[CH2:20].C1CC[C:11](=[CH:10]C1)[O-:12]>>C[C:22](=[CH:21][CH2:20][CH:10]1CCCC[C:11]1=[O:12])[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-C CC(=O)C=C.[CH2:21]1[CH2:20]C[C:11](=[CH:10]C1)[O-:12]>>CC(=O)C=C.[CH2-:21]C[CH:10]1[CH2:20]C[C:11]1=[O:12] 10,11=10,20;12=11;20,21=21
4650

---

[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:17][C:4](=[C:3]([H:16])[C:1](=[O:2])[C:5]([H:13])([H:14])[H:15])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10\tsigma\t21\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:22](=[O:23])[CH:21]=[CH2:20].C1CC[C:11](=[CH:10]C1)[O-:12]>>C[C:22](=[CH:21][CH2:20][CH:10]1CCCC[C:11]1=[O:12])[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-H [H:21][CH:20]1CC[CH:10]=[C:11](C1)[O-:12].CC(=O)C=C>>[H-:21].CC(=O)C=C.C1C[CH:10]2[CH:20]1C[C:11]2=[O:12] 10,11=10,20;12=11;20,21=21
4650

---

[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:17][C:4](=[C:3]([H:16])[C:1](=[O:2])[C:5]([H:13])([H:14])[H:15])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '23\tsigma\t11\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:22](=[O:23])[CH:21]=[CH2:20].C1CC[C:11](=[CH:10]C1)[O-:12]>>C[C:22](=[CH:21][CH2:20][CH:10]1CCCC[C:11]1=[O:12])[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C [H:20][CH:21]1CCC[CH:10]=[C:11]1[O-:12].CC(=O)C=C>>[H:20][CH:10]1CCC[CH-:21][C:11]1=[O:12].CC(=O)C=C 10,11=10,20;12=11;20,21=21
4650

---

[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:17][C:4](=[C:3]([H:16])[C:1](=[O:2])[C:5]([H:13])([H:14])[H:15])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 11\tsigma\t10\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:22](=[O:23])[CH:21]=[CH2:20].C1CC[C:11](=[CH:10]C1)[O-:12]>>C[C:22](=[CH:21][CH2:20][CH:10]1CCCC[C:11]1=[O:12])[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > π_C=C > π^*_C=C > π^*_C=O C[C:22](=[O:23])[CH:21]=[CH2:20].C1[CH2:13][CH2:12][C:11](=[CH:10]C1)[O-]>>C[C:22](=[CH:21][CH2:20][CH:10](CC[CH2+:13])[C:11](=[CH2:12])[O-])[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4650

---

[H:10025][C:10007]1=[C:10008]([C:10011]([C:10010]([C:10006]([C:10012]1([H:10026])[H:10027])([H:10019])[H:10020])([H:10021])[H:10022])([H:10023])[H:10024])[O-:10009].[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:17][C:4](=[C:3]([H:16])[C:1](=[O:2])[C:5]([H:13])([H:14])[H:15])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10007\tsigma\t10025\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:22](=[O:23])[CH:21]=[CH2:20].C1CCC(=CC1)[O-].C1CC[C:11](=[CH:10]C1)[O-:12]>>C[C:22](=[CH:21][CH2:20][CH:10]1CCCC[C:11]1=[O:12])[O-:23].C1CCC(=CC1)[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-H [H:21][C:20]1=C(CCCC1)[O-].CC(=O)C=C.C1CC[C:11](=[CH:10]C1)[O-:12]>>[H-:21].CC(=O)C=C.C1CC[C:11](=[O:12])[CH:10](C1)[C:20]2=C(CCCC2)[O-] 10,11=10,20;12=11;20,21=21
4651

---

[H:10025][C:10007]1=[C:10008]([C:10011]([C:10010]([C:10006]([C:10012]1([H:10026])[H:10027])([H:10019])[H:10020])([H:10021])[H:10022])([H:10023])[H:10024])[O-:10009].[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:17][C:4](=[C:3]([H:16])[C:1](=[O:2])[C:5]([H:13])([H:14])[H:15])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10007\tpi\t10008\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:22](=[O:23])[CH:21]=[CH2:20].C1CCC(=CC1)[O-].C1CC[C:11](=[CH:10]C1)[O-:12]>>C[C:22](=[CH:21][CH2:20][CH:10]1CCCC[C:11]1=[O:12])[O-:23].C1CCC(=CC1)[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=C CC(=O)C=C.C1CC[C:21](=[CH:20]C1)[O-].C1CC[C:11](=[CH:10]C1)[O-:12]>>CC(=O)C=C.C1CC[C-:21]([CH:20](C1)[CH:10]2CCCC[C:11]2=[O:12])[O-] 10,11=10,20;12=11;20,21=21
4651

---

[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:10017][C:10004](=[C:10003]([H:10016])[C:10001](=[O:10002])[C:10005]([H:10013])([H:10014])[H:10015])[H:10018].[H:17][C:4](=[C:3]([H:16])[C:1](=[O:2])[C:5]([H:13])([H:14])[H:15])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10016\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC(=O)C=C.C[C:22](=[O:23])[CH:21]=[CH2:20].C1CC[C:11](=[CH:10]C1)[O-:12]>>CC(=O)C=C.C[C:22](=[CH:21][CH2:20][CH:10]1CCCC[C:11]1=[O:12])[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π^*_C=C > π^*_C=O [H:11][C:10](=C)C(=O)C.C[C:22](=[O:23])[CH:21]=[CH2:20].C1CCC(=CC1)[O-]>>[H+:11].C[C:22](=[CH:21][CH2:20][C:10](=C)C(=O)C)[O-:23].C1CCC(=CC1)[O-] 10,11=10,20;20,21=21,22;22,23=23
4652

---

[H:26]/[C:2](=[C:3](/[C:4]([H:23])([H:24])[H:25])\[O-:1])/[C:9]([H:27])([H:28])[C@@:10]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:11].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '13\tsigma\t14\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C/[C:11](=[CH:10]\C[C@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@H]1CCCCC1=O)[C:11](=[O:12])C.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCO.C/[C:11](=[CH:10]\C[C@H]1C[CH2:20][CH2:21]CC1=O)/[O-:12]>>CCO.C[C:11](=[O:12])[CH:10]1[CH2:20]C[C@H](C1)C(=O)C[CH2-:21] 10,11=10,20;12=11;20,21=21
4653

---

[H:26]/[C:2](=[C:3](/[C:4]([H:23])([H:24])[H:25])\[O-:1])/[C:9]([H:27])([H:28])[C@@:10]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:11].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '35\tsigma\t15\t2; 16\tpi\t17\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C/[C:11](=[CH:10]\C[C@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@H]1CCCCC1=O)[C:11](=[O:12])C.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH:21]1CCC[C@@H]([C:22]1=[O:23])C/[CH:10]=[C:11](\C)/[O-:12].CCO>>[H:20][CH:10](C[C@H]1CCC[CH:21]=[C:22]1[O-:23])[C:11](=[O:12])C.CCO 10,11=10,20;12=11;20,21=21,22;22,23=23
4653

---

[H:26]/[C:2](=[C:3](/[C:4]([H:23])([H:24])[H:25])\[O-:1])/[C:9]([H:27])([H:28])[C@@:10]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:11].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '17\tpi\t16\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C/[C:11](=[CH:10]\C[C@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@H]1CCCCC1=O)[C:11](=[O:12])C.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C CCO.C/[C:11](=[CH:10]\C[C@H]1CCCC[C:21]1=[O:20])/[O-:12]>>CCO.C[C:11](=[O:12])[CH:10]1C[C@H]2CCCC[C-:21]2[O:20]1 10,11=10,20;12=11;20,21=21
4653

---

[H:26]/[C:2](=[C:3](/[C:4]([H:23])([H:24])[H:25])\[O-:1])/[C:9]([H:27])([H:28])[C@@:10]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:11].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '35\tsigma\t15\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C/[C:11](=[CH:10]\C[C@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@H]1CCCCC1=O)[C:11](=[O:12])C.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21]1CCC[C@@H](C1=O)C/[CH:10]=[C:11](\C)/[O-:12].CCO>>[H:20][CH:10](C[C@H]1CCC[CH-:21]C1=O)[C:11](=[O:12])C.CCO 10,11=10,20;12=11;20,21=21
4653

---

[H:26]/[C:2](=[C:3](/[C:4]([H:23])([H:24])[H:25])\[O-:1])/[C:9]([H:27])([H:28])[C@@:10]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:11].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('3\tpi\t2\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C/[C:11](=[CH:10]\C[C@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@H]1CCCCC1=O)[C:11](=[O:12])C.CC[O-:21] 10,11=10,20;12=11;20,21=21
π_C=C > σ^*_H-O [H:20][O:21]CC.C/[C:10](=[CH:11]\C[C@H]1CCCCC1=O)/[O-]>>[H:20][C:10](C)([CH+:11]C[C@H]1CCCCC1=O)[O-].CC[O-:21] 10,11=10,20;20,21=21
4653

---

[H:26]/[C:2](=[C:3](/[C:4]([H:23])([H:24])[H:25])\[O-:1])/[C:9]([H:27])([H:28])[C@@:10]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:11].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('3\tsigma\t1\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C/[C:11](=[CH:10]\C[C@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@H]1CCCCC1=O)[C:11](=[O:12])C.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-O > σ^*_H-O [H:20][O:21]CC.C/[C:10](=C\C[C@H]1CCCCC1=O)/[O-:11]>>[H:20]/[C:10](=C/C[C@H]1CCCCC1=O)/C.CC[O-:21].[O:11] 10,11=10,20;20,21=21
4653

---

[H:10026]/[C:10002](=[C:10003](/[C:10004]([H:10023])([H:10024])[H:10025])\[O-:10001])/[C:10009]([H:10027])([H:10028])[C@@:10010]1([C:10016](=[O:10017])[C:10015]([C:10014]([C:10013]([C:10012]1([H:10029])[H:10030])([H:10031])[H:10032])([H:10033])[H:10034])([H:10035])[H:10036])[H:10011].[H:26]/[C:2](=[C:3](/[C:4]([H:23])([H:24])[H:25])\[O-:1])/[C:9]([H:27])([H:28])[C@@:10]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:11].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10023\tsigma\t10004\t2; 10003\tpi\t10002\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C/C(=C\C[C@H]1CCCCC1=O)/[O-].C/[C:11](=[CH:10]\C[C@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@H]1CCCCC1=O)[C:11](=[O:12])C.CC[O-:21].C/C(=C\C[C@H]1CCCCC1=O)/[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=C [H:20][CH2:21]/[C:22](=[CH:23]\C[C@H]1CCCCC1=O)/[O-].CCO.C/[C:11](=[CH:10]\C[C@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@H]1CCCCC1=O)[C:11](=[O:12])C.CCO.[CH2:21]=[C:22]([CH-:23]C[C@H]1CCCCC1=O)[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
4654

---

[H:10026]/[C:10002](=[C:10003](/[C:10004]([H:10023])([H:10024])[H:10025])\[O-:10001])/[C:10009]([H:10027])([H:10028])[C@@:10010]1([C:10016](=[O:10017])[C:10015]([C:10014]([C:10013]([C:10012]1([H:10029])[H:10030])([H:10031])[H:10032])([H:10033])[H:10034])([H:10035])[H:10036])[H:10011].[H:26]/[C:2](=[C:3](/[C:4]([H:23])([H:24])[H:25])\[O-:1])/[C:9]([H:27])([H:28])[C@@:10]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:11].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10026\tsigma\t10002\t2; 10003\tsigma\t10001\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C/C(=C\C[C@H]1CCCCC1=O)/[O-].C/[C:11](=[CH:10]\C[C@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@H]1CCCCC1=O)[C:11](=[O:12])C.CC[O-:21].C/C(=C\C[C@H]1CCCCC1=O)/[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20]/[C:21](=[C:22](/C)\[O-:23])/C[C@H]1CCCCC1=O.CCO.C/[C:11](=[CH:10]\C[C@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@H]1CCCCC1=O)[C:11](=[O:12])C.CCO.C[C:22]#[C:21]C[C@H]1CCCCC1=O.[O-2:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
4654

---

[H:30][C:13]1([C:14](=[O:15])[C@@:8]([C:10]([C:11]([C:12]1([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:9])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:18])[H:19])[H:31].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@H]1CCCCC1=O.CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[C:22](CC[C@H]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CC(=O)CC[C@H:21]1[CH2:20]CCCC1=O>>CC[O:10][CH2:20]CCCC(=O)[C@@H-:21]CCC(=O)C 10=20;20,21=21
4656

---

[H:30][C:13]1([C:14](=[O:15])[C@@:8]([C:10]([C:11]([C:12]1([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:9])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:18])[H:19])[H:31].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@H]1CCCCC1=O.CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[C:22](CC[C@H]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C[CH2:11][C@H:10]1CCCCC1=O.CC[O-]>>[H][C@:10]1(CCCCC1=O)[H:20].CC[O-].[CH2:21]=[C:22](C[CH2+:11])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4656

---

[H:30][C:13]1([C:14](=[O:15])[C@@:8]([C:10]([C:11]([C:12]1([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:9])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:18])[H:19])[H:31].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tpi\t14\t2; 8\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@H]1CCCCC1=O.CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[C:22](CC[C@H]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@H:12]1[CH2:13]CCC[C:11]1=[O:10].CC[O-]>>[H:20][O:10][C:11](=[C@@H:12]CC[C:22](=[CH2:21])[O-:23])CCC[CH2+:13].CC[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4656

---

[H:30][C:13]1([C:14](=[O:15])[C@@:8]([C:10]([C:11]([C:12]1([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:9])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:18])[H:19])[H:31].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@H]1CCCCC1=O.CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[C:22](CC[C@H]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@H]1CCCCC1=O.[CH3:11][CH2:10][O-]>>[H:20][CH2:10][O-].[CH3+:11].[CH2:21]=[C:22](CC[C@H]1CCCCC1=O)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4656

---

[H:30][C:13]1([C:14](=[O:15])[C@@:8]([C:10]([C:11]([C:12]1([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:9])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:18])[H:19])[H:31].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@H]1CCCCC1=O.CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[C:22](CC[C@H]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@H]1CCCCC1=O.C[CH2:10][O-:11]>>[H:20][CH2:10]C.[CH2:21]=[C:22](CC[C@H]1CCCCC1=O)[O-:23].[O:11] 10,11=10,20;20,21=21,22;22,23=23
4656

---

[H:14][C:7](=[C:8]([C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@@:5]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:6])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '18\tsigma\t4\t2; 5\tsigma\t1\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[C:11](CC[C@H]1CCCC[C:20]1=[O:21])[O-:12]>>C1CC[C:20]2([CH2:10][C:11](=[O:12])CC[C@H]2C1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21](C[C:11](=[CH2:10])[O-:12])[C@H:22]1CCCC[C:23]1=O>>[H:20][CH2:10][C:11](=[O:12])C[CH:21]=[C@H:22]CCCC[C-:23]=O 10,11=10,20;12=11;20,21=21,22;22,23=23
4659

---

[H:14][C:7](=[C:8]([C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@@:5]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:6])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '22\tsigma\t11\t2; 12\tsigma\t13\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[C:11](CC[C@H]1CCCC[C:20]1=[O:21])[O-:12]>>C1CC[C:20]2([CH2:10][C:11](=[O:12])CC[C@H]2C1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C(=O)[C@H](C1)CC[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])CC[C@@H](C[CH:21]=[CH2:22])C(=O)[CH2-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
4659

---

[H:14][C:7](=[C:8]([C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@@:5]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:6])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tsigma\t13\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[C:11](CC[C@H]1CCCC[C:20]1=[O:21])[O-:12]>>C1CC[C:20]2([CH2:10][C:11](=[O:12])CC[C@H]2C1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH2:10]=[C:11](CC[C@H]1CCC[CH2:21][C:20]1=O)[O-:12]>>[CH2-:21]CCC[C@@H]1CC[C:11](=[O:12])[CH2:10][C:20]1=O 10,11=10,20;12=11;20,21=21
4659

---

[H:14][C:7](=[C:8]([C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@@:5]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:6])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[C:11](CC[C@H]1CCCC[C:20]1=[O:21])[O-:12]>>C1CC[C:20]2([CH2:10][C:11](=[O:12])CC[C@H]2C1)[O-:21] 10,11=10,20;12=11;20,21=21
σ_O-C > π^*_C=O C=[C:11](CC[C@H]1CCCC[C:20]1=[O:21])[O-:10]>>C=[C+:11]CC[C@H]1CCCC[C:20]1([O-:21])[O-:10] 10,11=10,20;20,21=21
4659

---

[H:14][C:7](=[C:8]([C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@@:5]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:6])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('20\tsigma\t10\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[C:11](CC[C@H]1CCCC[C:20]1=[O:21])[O-:12]>>C1CC[C:20]2([CH2:10][C:11](=[O:12])CC[C@H]2C1)[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11]1CCC[C:20](=[O:21])[C@H]1CCC(=C)[O-]>>[H:10][C:20]1(CCC[CH+:11][C@@H]1CCC(=C)[O-])[O-:21] 10,11=10,20;20,21=21
4659

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@@:9]2([C:8]([C:5]([C:4]([C:17]([C@@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CO.C1CC[C@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H-:21].C1CC[C@]2(CC(=O)CC[C@H]2C1)[O:10][CH2:20]CO 10=20;20,21=21
4662

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@@:9]2([C:8]([C:5]([C:4]([C:17]([C@@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '35\tsigma\t17\t2; 4\tsigma\t23\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C@]2(CC(=O)CC[C@H]2[CH:21]1[H:20])[O-:10].CCO>>[H-:23].[H:20][O:10][C@@]12CC[CH:22]=[CH:21][C@@H]1CCC(=O)C2.CCO 10=20;20,21=21,22;22,23=23
4662

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@@:9]2([C:8]([C:5]([C:4]([C:17]([C@@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '29\tsigma\t10\t2; 11\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[C:22](=O)[CH2:23]C[C@@H]2[C@]1(CCCC2)[O-:10].CCO>>[H:20][O:10][C@]1(CCCC[C@@H]1C[CH2-:23])[CH:21]=[C:22]=O.CCO 10=20;20,21=21,22;22,23=23
4662

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@@:9]2([C:8]([C:5]([C:4]([C:17]([C@@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C1CC[C@]2(CC(=O)C[CH2:20][C@H:21]2C1)[O-:10]>>CCO.C1CC[C@@]2(CC(=O)C[CH2:20][O:10]2)[C@@H-:21]C1 10=20;20,21=21
4662

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@@:9]2([C:8]([C:5]([C:4]([C:17]([C@@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tsigma\t15\t2; 14\tsigma\t33\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC(=O)C[C@]2([C@@:21]1(CCCC2)[H:20])[O-:10].CCO>>[H-:23].[H:20][O:10][C@@]12CCCC[C@@:21]1=[CH:22]CC(=O)C2.CCO 10=20;20,21=21,22;22,23=23
4662

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@@:9]2([C:8]([C:5]([C:4]([C:17]([C@@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C1C[CH2:10][C@:11]2(CC(=O)CC[C@H]2C1)[O-]>>[H:20][CH2:10]CCC[C@@H]1CCC(=O)C[C@@+:11]1[O-].CC[O-:21] 10,11=10,20;20,21=21
4662

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@@:9]2([C:8]([C:5]([C:4]([C:17]([C@@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2([CH2:11][C:10](=O)CC[C@H]2C1)[O-]>>[H:20][C:10](=O)CC[C@H]1CCCC[C@]1([CH2+:11])[O-].CC[O-:21] 10,11=10,20;20,21=21
4662

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@@:9]2([C:8]([C:5]([C:4]([C:17]([C@@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:10020][C:10003]([H:10021])([H:10022])[C:10002]([H:10018])([H:10019])[O:10007][H:10006].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10006\tsigma\t10007\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCO.C1CC[C@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@@H]1CCC(=O)C2.CCO.CC[O-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O:11]CC.[H:20][O:21]CC.C1CC[C@]2(CC(=O)CC[C@H]2C1)[O-]>>[H:10][H:20].CC[O-:21].CC[O+:11].C1CC[C@]2(CC(=O)CC[C@H]2C1)[O-] 10,11=10,20;20,21=21
4664

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t14\t2; 8\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@@:23]2([C@H:22]1CCC(=O)C2)O.CC[O-:10]>>[H:20][O:10]CC.C1C[CH:21]=[C@H:22]CCC(=O)C[C@@-:23](C1)O 10=20;20,21=21,22;22,23=23
4665

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 10\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]1C(=O)CC[C@@H]2[C@:22]1(CCCC2)[OH:23].CC[O-:10]>>[H:20][O:10]CC.C1CC[C@@:22]2=[CH:21]C(=O)CC[C@H]2C1.[OH-:23] 10=20;20,21=21,22;22,23=23
4665

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C1[CH2:21][CH2:20][C@]2(CC(=O)CC[C@H]2C1)O>>CC[O:10][CH2:20][C@]1(CC(=O)CC[C@H]1CC[CH2-:21])O 10=20;20,21=21
4665

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t13\t2; 14\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@]2(CC(=O)CC[C@H:23]2[CH2:22]1)O.CC[O-:10]>>[H:20][O:10]CC.[CH2:22]=[CH:21]CC[C@]1(CC(=O)CC[C@@H-:23]1)O 10=20;20,21=21,22;22,23=23
4665

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])C[CH2:11][C@@H:10]2[C@]1(CCCC2)O.CC[O-]>>[H][C@:10]1(CCCC[C@]1([CH:21]=[C:22](C[CH2+:11])[O-:23])O)[H:20].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4665

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@:11]2([C@]1(CCCC2)O)[H:10].CC[O-]>>[H:10][H:20].CC[O-].C1CC[C@]2([CH:21]=[C:22](CC[C@+:11]2C1)[O-:23])O 10,11=10,20;20,21=21,22;22,23=23
4665

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.C[CH2:10][O-:11]>>[H:20][CH2:10]C.C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O.[O:11] 10,11=10,20;20,21=21,22;22,23=23
4665

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('32\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O>>[H:20][H:10].[CH2+:11]C[O-].C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10,11=10,20;20,21=21,22;22,23=23
4665

---

[H:10019][C:10006]1([C:10001](=[O:10002])[C:10003]([C@@:10010]2([C:10011]([C:10012]([C:10013]([C:10014]([C@@:10008]2([C:10007]1([H:10021])[H:10022])[H:10009])([H:10029])[H:10030])([H:10027])[H:10028])([H:10025])[H:10026])([H:10023])[H:10024])[O:10015][H:10031])([H:10004])[H:10018])[H:10020].[H:19][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.CC[O-:10].C1CC[C@]2(CC(=O)CC[C@H]2C1)O>>[H:20][O:10]CC.C1CC[C@]2(CC(=O)CC[C@H]2C1)O.C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.CC[O-].C1CC[C@]2([CH2:10][C:11](=O)CC[C@H]2C1)O>>[H:20][CH2:10][C@@]1(CCCC[C@@H]1CC[C+:11]=O)O.CC[O-].C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10,11=10,20;20,21=21,22;22,23=23
4667

---

[H:10019][C:10006]1([C:10001](=[O:10002])[C:10003]([C@@:10010]2([C:10011]([C:10012]([C:10013]([C:10014]([C@@:10008]2([C:10007]1([H:10021])[H:10022])[H:10009])([H:10029])[H:10030])([H:10027])[H:10028])([H:10025])[H:10026])([H:10023])[H:10024])[O:10015][H:10031])([H:10004])[H:10018])[H:10020].[H:19][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.CC[O-:10].C1CC[C@]2(CC(=O)CC[C@H]2C1)O>>[H:20][O:10]CC.C1CC[C@]2(CC(=O)CC[C@H]2C1)O.C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10]1C(=O)CC[C@@H]2[C@]1(CCCC2)O.[H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.CC[O-]>>[H+:11].[H:20][CH:10]1C(=O)CC[C@@H]2[C@]1(CCCC2)O.CC[O-].C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10,11=10,20;20,21=21,22;22,23=23
4667

---

[H:10019][C:10006]1([C:10001](=[O:10002])[C:10003]([C@@:10010]2([C:10011]([C:10012]([C:10013]([C:10014]([C@@:10008]2([C:10007]1([H:10021])[H:10022])[H:10009])([H:10029])[H:10030])([H:10027])[H:10028])([H:10025])[H:10026])([H:10023])[H:10024])[O:10015][H:10031])([H:10004])[H:10018])[H:10020].[H:19][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.CC[O-:10].C1CC[C@]2(CC(=O)CC[C@H]2C1)O>>[H:20][O:10]CC.C1CC[C@]2(CC(=O)CC[C@H]2C1)O.C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12]1[C:11](=[O:10])CC[C@@H]2[C@]1(CCCC2)O.[H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.CC[O-]>>[H+:13].[H:20][O:10][C:11]1=[CH:12][C@@]2(CCCC[C@@H]2CC1)O.CC[O-].C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4667

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@:9]2([C:8]([C:5]([C:4]([C:17]([C@@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@]12CCCC[C@@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C1[CH2:20][CH2:21][C@@]2(CC(=O)CC[C@H]2C1)[O-:10]>>CCO.[CH2-:21][C@]12CC(=O)CC[C@H]1CC[CH2:20][O:10]2 10=20;20,21=21
4668

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@:9]2([C:8]([C:5]([C:4]([C:17]([C@@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tsigma\t15\t2; 14\tsigma\t33\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@]12CCCC[C@@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC(=O)C[C@@]2([C@@:21]1(CCCC2)[H:20])[O-:10].CCO>>[H-:23].[H:20][O:10][C@]12CCCC[C@@:21]1=[CH:22]CC(=O)C2.CCO 10=20;20,21=21,22;22,23=23
4668

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@:9]2([C:8]([C:5]([C:4]([C:17]([C@@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@]12CCCC[C@@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C1CC[C@@]2(CC(=O)C[CH2:21][C@H:20]2C1)[O-:10]>>CCO.[CH2-:21]CC(=O)C[C@@]12CCCC[C@H:20]1[O:10]2 10=20;20,21=21
4668

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@:9]2([C:8]([C:5]([C:4]([C:17]([C@@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tpi\t11\t2; 10\tsigma\t29\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@]12CCCC[C@@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH:12]1[C:11](=[O:10])CC[C@@H]2[C@@]1(CCCC2)[O-].[H:20][O:21]CC>>[H+:13].[H:20][O:10][C:11]1=[CH:12][C@]2(CCCC[C@@H]2CC1)[O-].CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4668

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@:9]2([C:8]([C:5]([C:4]([C:17]([C@@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@]12CCCC[C@@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@@]2(CC(=[O:10])CC[C@H]2C1)[O-]>>[H:20][O+:10]=C1CC[C@H]2CCCC[C@@]2(C1)[O-].CC[O-:21] 10=20;20,21=21
4668

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C1CC[C@@]2(CC(=O)C[CH2:21][C@H:20]2C1)O>>CC[O:10][C@@H:20]1CCCC[C@@]1(CC(=O)C[CH2-:21])O 10=20;20,21=21
4671

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '31\tsigma\t15\t2; 10\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@:22]12CCCC[C@@H]1CCC(=O)[CH2:23]2.CC[O-:10]>>[H:20][O:10]CC.[CH2-:23]C(=O)CC[C@H]1CCCC[C@:22]1=[O:21] 10=20;20,21=21,22;22,23=23
4671

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2; 10\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][C@:21]12CCCC[C@@:22]1(CC(=O)CC2)[OH:23].CC[O-:10]>>[H:20][O:10]CC.C1CC[C@@:22]2=[C@:21](C1)CCC(=O)C2.[OH-:23] 10=20;20,21=21,22;22,23=23
4671

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C1[CH2:20][CH2:21][C@@]2(CC(=O)CC[C@H]2C1)O>>CC[O:10][CH2:20]CC[C@@H]1CCC(=O)C[C@]1([CH2-:21])O 10=20;20,21=21
4671

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t13\t2; 12\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@@]2(CC(=O)CC[C@H]2C1)O.CC[O-:10]>>[H:20][O:10]CC.[CH2-:23][C@@]1(CC(=O)CC[C@H]1C[CH:21]=[CH2:22])O 10=20;20,21=21,22;22,23=23
4671

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H:10]2[C@@]1(CCC[CH2:11]2)O.CC[O-]>>[H][C@@:10]1(CC[C:22](=[CH:21][C@]1(CCC[CH2+:11])O)[O-:23])[H:20].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4671

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('21\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1C[C:22](=[O:23])[CH:21]([C@@]2([C@@H]1CCCC2)O)[H:20].CC[O-]>>[H:10][H:20].CC[O-].C1CC[C@@]2([CH:21]=[C:22](C[CH+:11][C@H]2C1)[O-:23])O 10,11=10,20;20,21=21,22;22,23=23
4671

---

[H:26]/[C:2](=[C:3](/[C:4]([H:23])([H:24])[H:25])\[O-:1])/[C:9]([H:27])([H:28])[C@:10]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:11].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '20\tsigma\t6\t2; 5\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C/[C:11](=[CH:10]\C[C@@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@@H]1CCCCC1=O)[C:11](=[O:12])C.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][OH:23].C/[C:11](=[CH:10]\C[C@@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@@H]1CCCCC1=O)[C:11](=[O:12])C.[CH2:21]=[CH2:22].[OH-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
4674

---

[H:26]/[C:2](=[C:3](/[C:4]([H:23])([H:24])[H:25])\[O-:1])/[C:9]([H:27])([H:28])[C@:10]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:11].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C/[C:11](=[CH:10]\C[C@@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@@H]1CCCCC1=O)[C:11](=[O:12])C.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][C@:20]1(CCCCC1=O)C/[CH:10]=[C:11](\C)/[O-:12].CCO>>[H-:21].CCO.C[C:11](=[O:12])[CH:10]1C[C@:20]12CCCCC2=O 10,11=10,20;12=11;20,21=21
4674

---

[H:26]/[C:2](=[C:3](/[C:4]([H:23])([H:24])[H:25])\[O-:1])/[C:9]([H:27])([H:28])[C@:10]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:11].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '29\tsigma\t12\t2; 10\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C/[C:11](=[CH:10]\C[C@@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@@H]1CCCCC1=O)[C:11](=[O:12])C.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCCC(=O)[C@:22]1([H:23])C/[CH:10]=[C:11](\C)/[O-:12].CCO>>[H-:23].[H:20][CH:10](C[C@:22]1=[CH:21]CCCC1=O)[C:11](=[O:12])C.CCO 10,11=10,20;12=11;20,21=21,22;22,23=23
4674

---

[H:26]/[C:2](=[C:3](/[C:4]([H:23])([H:24])[H:25])\[O-:1])/[C:9]([H:27])([H:28])[C@:10]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:11].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '29\tsigma\t12\t2; 10\tsigma\t16\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C/[C:11](=[CH:10]\C[C@@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@@H]1CCCCC1=O)[C:11](=[O:12])C.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C:23](=O)[C@@H:22]1C/[CH:10]=[C:11](\C)/[O-:12].CCO>>[H:20][CH:10](C[C@@H:22]=[CH:21]CCC[C-:23]=O)[C:11](=[O:12])C.CCO 10,11=10,20;12=11;20,21=21,22;22,23=23
4674

---

[H:26]/[C:2](=[C:3](/[C:4]([H:23])([H:24])[H:25])\[O-:1])/[C:9]([H:27])([H:28])[C@:10]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:11].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '16\tsigma\t10\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C/[C:11](=[CH:10]\C[C@@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@@H]1CCCCC1=O)[C:11](=[O:12])C.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCO.C/[C:11](=[CH:10]\C[C@@H:21]1CCCC[C:20]1=O)/[O-:12]>>CCO.C[C:11](=[O:12])[CH:10]1C[C@@H-:21]CCCC[C:20]1=O 10,11=10,20;12=11;20,21=21
4674

---

[H:26]/[C:2](=[C:3](/[C:4]([H:23])([H:24])[H:25])\[O-:1])/[C:9]([H:27])([H:28])[C@:10]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:11].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '23\tsigma\t4\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C/[C:11](=[CH:10]\C[C@@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@@H]1CCCCC1=O)[C:11](=[O:12])C.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH2:21]/[C:11](=[CH:10]\C[C@@H]1CCCCC1=O)/[O-:12].CCO>>[H:20][CH:10](C[C@@H]1CCCCC1=O)[C:11](=[O:12])[CH2-:21].CCO 10,11=10,20;12=11;20,21=21
4674

---

[H:30][C:13]1([C:14](=[O:15])[C@:8]([C:10]([C:11]([C:12]1([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:9])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:18])[H:19])[H:31].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@@H]1CCCCC1=O.CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[C:22](CC[C@@H]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][C@:20]1(CCCCC1=O)CCC(=O)C.CC[O-:10]>>[H-:21].CC[O:10][C@@:20]1(CCCCC1=O)CCC(=O)C 10=20;20,21=21
4677

---

[H:30][C:13]1([C:14](=[O:15])[C@:8]([C:10]([C:11]([C:12]1([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:9])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:18])[H:19])[H:31].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@@H]1CCCCC1=O.CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[C:22](CC[C@@H]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CC(=O)CC[C@@H:21]1CCCC[C:20]1=O>>CC[O:10][C:20](=O)CCCC[C@H-:21]CCC(=O)C 10=20;20,21=21
4677

---

[H:30][C:13]1([C:14](=[O:15])[C@:8]([C:10]([C:11]([C:12]1([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:9])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:18])[H:19])[H:31].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tpi\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@@H]1CCCCC1=O.CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[C:22](CC[C@@H]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].CC(=O)CC[C@@H]1CCCC[C:20]1=[O:21]>>CC[O:10][C:20]1(CCCC[C@H]1CCC(=O)C)[O-:21] 10=20;20,21=21
4677

---

[H:30][C:13]1([C:14](=[O:15])[C@:8]([C:10]([C:11]([C:12]1([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:9])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:18])[H:19])[H:31].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@@H]1CCCCC1=O.CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[C:22](CC[C@@H]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][CH2:20][O-:10].CC(=O)CC[C@@H]1CCCCC1=O>>[CH3-:21].CC(=O)CC[C@@H]1CCCCC1=O.[CH2:20]=[O:10] 10=20;20,21=21
4677

---

[H:14][C:7](=[C:8]([C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@:5]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:6])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tsigma\t16\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[C:11](CC[C@@H]1CCCC[C:20]1=[O:21])[O-:12]>>C1CC[C:20]2([CH2:10][C:11](=[O:12])CC[C@@H]2C1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20](C[C@@H]1CCCCC1=O)[C:11](=[CH2:10])[O-:12]>>[H-:21].C1CCC(=O)[C@@H](C1)C[CH:20]2[CH2:10][C:11]2=[O:12] 10,11=10,20;12=11;20,21=21
4680

---

[H:14][C:7](=[C:8]([C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@:5]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:6])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '26\tsigma\t13\t2; 12\tsigma\t11\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[C:11](CC[C@@H]1CCCC[C:20]1=[O:21])[O-:12]>>C1CC[C:20]2([CH2:10][C:11](=[O:12])CC[C@@H]2C1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[C@H](C1=O)CC[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])CC[C@H](C[CH2-:23])C(=O)[CH:21]=[CH2:22] 10,11=10,20;12=11;20,21=21,22;22,23=23
4680

---

[H:14][C:7](=[C:8]([C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@:5]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:6])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '26\tsigma\t13\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[C:11](CC[C@@H]1CCCC[C:20]1=[O:21])[O-:12]>>C1CC[C:20]2([CH2:10][C:11](=[O:12])CC[C@@H]2C1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21]1CCC[C@H](C1=O)CC[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])CC[C@@H]1CCC[CH-:21]C1=O 10,11=10,20;12=11;20,21=21
4680

---

[H:14][C:7](=[C:8]([C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@:5]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:6])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[C:11](CC[C@@H]1CCCC[C:20]1=[O:21])[O-:12]>>C1CC[C:20]2([CH2:10][C:11](=[O:12])CC[C@@H]2C1)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O C=C([CH2:11][CH2:10][C@@H]1CCCC[C:20]1=[O:21])[O-]>>C=C([CH2+:11])[O-].C1CC[C:20]2([CH2:10][C@@H]2C1)[O-:21] 10,11=10,20;20,21=21
4680

---

[H:14][C:7](=[C:8]([C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@:5]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:6])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('20\tsigma\t10\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[C:11](CC[C@@H]1CCCC[C:20]1=[O:21])[O-:12]>>C1CC[C:20]2([CH2:10][C:11](=[O:12])CC[C@@H]2C1)[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11]1CCC[C:20](=[O:21])[C@@H]1CCC(=C)[O-]>>[H:10][C:20]1(CCC[CH+:11][C@H]1CCC(=C)[O-])[O-:21] 10,11=10,20;20,21=21
4680

---

[H:10014][C:10007](=[C:10008]([C:10003]([H:10016])([H:10017])[C:10004]([H:10018])([H:10019])[C@:10005]1([C:10001](=[O:10002])[C:10013]([C:10012]([C:10011]([C:10010]1([H:10020])[H:10021])([H:10022])[H:10023])([H:10024])[H:10025])([H:10026])[H:10027])[H:10006])[O-:10009])[H:10015].[H:14][C:7](=[C:8]([C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@:5]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:6])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tpi\t10007\t2')
n_O > π_C=C > π^*_C=O C=C(CC[C@@H]1CCCCC1=O)[O-].[CH2:10]=[C:11](CC[C@@H]1CCCC[C:20]1=[O:21])[O-:12]>>C=C(CC[C@@H]1CCCCC1=O)[O-].C1CC[C:20]2([CH2:10][C:11](=[O:12])CC[C@@H]2C1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C [CH2:21]=[C:20](CC[C@@H]1CCCCC1=O)[O-].[CH2:10]=[C:11](CC[C@@H]1CCCCC1=O)[O-:12]>>[CH2-:21][C:20](CC[C@@H]1CCCCC1=O)([CH2:10][C:11](=[O:12])CC[C@@H]2CCCCC2=O)[O-] 10,11=10,20;12=11;20,21=21
4681

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@@:9]2([C:8]([C:5]([C:4]([C:17]([C@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.[CH2:20]1CC[C@]2(CC(=O)CC[C@@H]2[CH2:21]1)[O-:10]>>CCO.[CH2-:21][C@H]1CCC(=O)C[C@]12CC[CH2:20][O:10]2 10=20;20,21=21
4683

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@@:9]2([C:8]([C:5]([C:4]([C:17]([C@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.[CH2:20]1[CH2:21]C[C@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>CCO.[CH2-:21]C[C@@]12CC(=O)CC[C@@H]1C[CH2:20][O:10]2 10=20;20,21=21
4683

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@@:9]2([C:8]([C:5]([C:4]([C:17]([C@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C1CC[C@:21]2([CH2:20]C(=O)CC[C@@H]2C1)[O-:10]>>CCO.C1CC[C@@-:21]2[C@@H](C1)CCC(=O)[CH2:20][O:10]2 10=20;20,21=21
4683

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@@:9]2([C:8]([C:5]([C:4]([C:17]([C@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tpi\t11\t2; 10\tsigma\t29\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1[C:21](=[O:20])CC[C@H]2[C@]1(CCCC2)[O-:10].CCO>>[H-:23].CCO.C1CC[C@@]23[CH:22]=[C:21](CC[C@@H]2C1)[O:20][O:10]3 10=20;20,21=21,22;22,23=23
4683

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@@:9]2([C:8]([C:5]([C:4]([C:17]([C@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '31\tsigma\t13\t2; 11\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1C[C@@H]2CCCC[C@]2([CH2:23][C:22]1=O)[O-:10].CCO>>[H:20][O:10][C@]1(CCCC[C@H]1C[CH:21]=[C:22]=O)[CH2-:23].CCO 10=20;20,21=21,22;22,23=23
4683

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@@:9]2([C:8]([C:5]([C:4]([C:17]([C@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tpi\t12\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > π^*_C=O CCO.C1CC[C@]2(C[C:20](=[O:21])CC[C@@H]2C1)[O-:10]>>CCO.C1CC[C@]23C[C:20]([O:10]2)(CC[C@@H]3C1)[O-:21] 10=20;20,21=21
4683

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@@:9]2([C:8]([C:5]([C:4]([C:17]([C@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '29\tsigma\t10\t2; 11\tpi\t12\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@]1(CCCC2)[O-:10].CCO>>[H:20][O:10][C@@]12CCCC[C@H]1CC[C:22](=[CH:21]2)[O-:23].CCO 10=20;20,21=21,22;22,23=23
4683

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@@:9]2([C:8]([C:5]([C:4]([C:17]([C@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '23\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC[C@]2(CC(=O)CC[C@@H]2C1)[O-:10].CCO>>[H:20][O:10][C@@]12CC[CH-:21]C[C@H]1CCC(=O)C2.CCO 10=20;20,21=21
4683

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@@:9]2([C:8]([C:5]([C:4]([C:17]([C@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tpi\t11\t2; 10\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O:21]CC.C1CC[C@:13]2([CH2:12][C:11](=[O:10])CC[C@@H]2C1)[O-]>>[H:20][O:10][C:11](=[CH2:12])CC[C@@H]1CCCC[C@+:13]1[O-].CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4683

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@@:9]2([C:8]([C:5]([C:4]([C:17]([C@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2(C[C:10](=O)[CH2:11]C[C@@H]2C1)[O-]>>[H:20][C:10](=O)C[C@@]1(CCCC[C@H]1C[CH2+:11])[O-].CC[O-:21] 10,11=10,20;20,21=21
4683

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@@:9]2([C:8]([C:5]([C:4]([C:17]([C@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tsigma\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C1CC[C@]2(CC(=O)CC[C@@H:11]2[CH2:10]1)[O-]>>[H:20][CH2:10]CCC[C@]1(CC(=O)CC[C@H+:11]1)[O-].CC[O-:21] 10,11=10,20;20,21=21
4683

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t14\t2; 8\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@@:23]2([C@@H:22]1CCC(=O)C2)O.CC[O-:10]>>[H:20][O:10]CC.C1C[CH:21]=[C@@H:22]CCC(=O)C[C@@-:23](C1)O 10=20;20,21=21,22;22,23=23
4686

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 10\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1C(=O)CC[C@H:23]2[C@:22]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@:22](=[CH:21]C(=O)CC[C@H-:23]C1)O 10=20;20,21=21,22;22,23=23
4686

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C1[CH2:21][CH2:20][C@]2(CC(=O)CC[C@@H]2C1)O>>CC[O:10][CH2:20][C@]1(CC(=O)CC[C@@H]1CC[CH2-:21])O 10=20;20,21=21
4686

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1CCC[C@@H]2[C@@]1(CC(=O)CC2)O.CC[O-:10]>>[H:20][O:10]CC.C1C[CH-:21][C@]2(CC(=O)CC[C@@H]2C1)O 10=20;20,21=21
4686

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@]1(CC[CH2:10][CH2:11]2)O.CC[O-]>>[H:20][CH2:10]CC[C@]1([CH:21]=[C:22](CC[C@@H]1[CH2+:11])[O-:23])O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4686

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@:9]2([C:8]([C:5]([C:4]([C:17]([C@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '27\tsigma\t8\t2; 5\tsigma\t25\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@]12CCCC[C@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C@H]2CCC(=O)C[C@]2([CH:21]1[H:20])[O-:10].CCO>>[H-:23].[H:20][O:10][C@@]12CC(=O)CC[C@@H]1CC[CH:22]=[CH:21]2.CCO 10=20;20,21=21,22;22,23=23
4689

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@:9]2([C:8]([C:5]([C:4]([C:17]([C@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t5\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@]12CCCC[C@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@H]2CCC(=O)C[C@:23]2([CH2:22]1)[O-:10].CCO>>[H:20][O:10][C@@-:23]1CC(=O)CC[C@@H]1CC[CH:21]=[CH2:22].CCO 10=20;20,21=21,22;22,23=23
4689

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@:9]2([C:8]([C:5]([C:4]([C:17]([C@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '27\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@]12CCCC[C@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCC[C@@H]2[C@]1(CC(=O)CC2)[O-:10].CCO>>[H:20][O:10][C@@]12CC(=O)CC[C@@H]1CCC[CH-:21]2.CCO 10=20;20,21=21
4689

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@:9]2([C:8]([C:5]([C:4]([C:17]([C@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '29\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@]12CCCC[C@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1C(=O)CC[C@H]2[C@@]1(CCCC2)[O-:10].CCO>>[H:20][O:10][C@]12CCCC[C@H]1CCC(=O)[CH-:21]2.CCO 10=20;20,21=21
4689

---

[H:31][C:13]1([C:11](=[O:12])[C:10]([C@:9]2([C:8]([C:5]([C:4]([C:17]([C@:15]2([C:14]1([H:33])[H:34])[H:16])([H:35])[H:36])([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])[O-:1])([H:29])[H:30])[H:32].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tsigma\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C1CC[C@@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@]12CCCC[C@H]1CCC(=O)C2.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.[CH2:11]1CC[C@@]2(CC(=O)CC[C@@H]2[CH2:10]1)[O-]>>[H:20][CH2:10][C@H]1CCC(=O)C[C@]1(CC[CH2+:11])[O-].CC[O-:21] 10,11=10,20;20,21=21
4689

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C1[CH2:21][CH2:20][C@@]2(CC(=O)CC[C@@H]2C1)O>>CC[O:10][CH2:20][C@@]1(CC(=O)CC[C@@H]1CC[CH2-:21])O 10=20;20,21=21
4692

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t11\t2; 12\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[C@@H]2[C@]1(CC(=O)CC2)O.CC[O-:10]>>[H:20][O:10]CC.[CH2-:23]C[C@H]1CCC(=O)C[C@]1([CH:21]=[CH2:22])O 10=20;20,21=21,22;22,23=23
4692

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC[O-:10].C1CC[C@@:21]2(CC(=O)CC[C@@H]2C1)[OH:20]>>CC[O:10][OH:20].C1CC[C@@-:21]2CC(=O)CC[C@@H]2C1 10=20;20,21=21
4692

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '31\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O [H:20][O:21][C@]12CCCC[C@H]1CCC(=O)C2.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@@]2(CC(=O)CC[C@@H]2C1)[O-:21] 10=20;20,21=21
4692

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '35\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](C)[O-:10].C1CC[C@@]2(CC(=O)CC[C@@H]2C1)O>>[H:20][O:10][CH-:21]C.C1CC[C@@]2(CC(=O)CC[C@@H]2C1)O 10=20;20,21=21
4692

---

[H:19][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:21])[H:22])[H:9])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:15][H:31])([H:4])[H:18])[H:20].[H:32][C:16]([H:33])([H:34])[C:17]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@@]1(CCCC2)O.CC[O-:10]>>[H:20][O:10]CC.C1CC[C@@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@@]1(CCCC2)O.[CH3:10][CH2:11][O-]>>[H:20][CH3:10].[CH2+:11][O-].C1CC[C@@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10,11=10,20;20,21=21,22;22,23=23
4692

---

[H:19][C:9]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]([C:8]1([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:4])[C:10]([H:21])([H:22])[H:23])[H:20].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC[C:22]1=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CCCC1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][C@@:20]1(CCCCC1=O)C.CC[O-:10]>>[H-:21].CC[O:10][C@:20]1(CCCCC1=O)C 10=20;20,21=21
4695

---

[H:19][C:9]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]([C:8]1([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:4])[C:10]([H:21])([H:22])[H:23])[H:20].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC[C:22]1=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CCCC1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].[CH3:23][C@H:22]1CCCC[C:21]1=[O:20]>>[CH3-:23].CC[O:10][O:20][C:21]1=[C@@H:22]CCCC1 10=20;20,21=21,22;22,23=23
4695

---

[H:19][C:9]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]([C:8]1([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:4])[C:10]([H:21])([H:22])[H:23])[H:20].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t9\t2; 8\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC[C:22]1=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CCCC1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C@@H](C(=O)[CH:21]1[H:20])C.CC[O-:10]>>[H-:23].[H:20][O:10]CC.C[C@H]1CC[CH:22]=[CH:21]C1=O 10=20;20,21=21,22;22,23=23
4695

---

[H:19][C:9]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]([C:8]1([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:4])[C:10]([H:21])([H:22])[H:23])[H:20].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC[C:22]1=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CCCC1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@H]1CCC[CH2:20][C:21]1=O>>CC[O:10][CH2:20]CCC[C@H](C)[C-:21]=O 10=20;20,21=21
4695

---

[H:19][C:9]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]([C:8]1([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:4])[C:10]([H:21])([H:22])[H:23])[H:20].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC[C:22]1=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CCCC1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([CH2:11][CH2:10]CC[C:22]1=[O:23])C.CC[O-]>>[H:20][CH2:10]CC[C:22](=[C@@:21](C)[CH2+:11])[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4695

---

[H:19][C:9]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]([C:8]1([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:4])[C:10]([H:21])([H:22])[H:23])[H:20].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC[C:22]1=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CCCC1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CC[CH2:10][CH2:11][C:22]1=[O:23])C.CC[O-]>>[H:20][CH2:10]CC[C@@:21](=[C:22]([CH2+:11])[O-:23])C.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4695

---

[H:19][C:9]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]([C:8]1([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:4])[C:10]([H:21])([H:22])[H:23])[H:20].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('24\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC[C:22]1=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CCCC1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][C@@:21]1(CCCC[C:22]1=[O:23])C>>[H:20][H:10].C[C@@:21]1=[C:22](CCCC1)[O-:23].[CH2+:11]C[O-] 10,11=10,20;20,21=21,22;22,23=23
4695

---

[H:21][C:4](=[C:3]([H:20])[C:1](=[O:2])[C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[H:22].[H:32][C:14]1([C:7](=[C:8]([C:11]([C:12]([C:13]1([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:9])[C:10]([H:23])([H:24])[H:25])[H:33]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '18\tsigma\t6\t2; 1\tsigma\t3\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC[C:22](=[O:23])[CH:21]=[CH2:20].C[C:10]1=[C:11](CCCC1)[O-:12]>>CC[C:22](=[CH:21][CH2:20][C:10]1(CCCC[C:11]1=[O:12])C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21](C)[C:22](=O)[CH:23]=C.C[C:10]1=[C:11](CCCC1)[O-:12]>>[H:20][C:10]1(CCCC[C:11]1=[O:12])C.C[CH:21]=[C:22]=O.C=[CH-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
4698

---

[H:21][C:4](=[C:3]([H:20])[C:1](=[O:2])[C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[H:22].[H:32][C:14]1([C:7](=[C:8]([C:11]([C:12]([C:13]1([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:9])[C:10]([H:23])([H:24])[H:25])[H:33]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tpi\t4\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC[C:22](=[O:23])[CH:21]=[CH2:20].C[C:10]1=[C:11](CCCC1)[O-:12]>>CC[C:22](=[CH:21][CH2:20][C:10]1(CCCC[C:11]1=[O:12])C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_O=C > π^*_C=C CC[C:21](=[O:20])[CH:22]=[CH2:23].C[C:10]1=[C:11](CCCC1)[O-:12]>>CC[C:21](=[CH:22][CH2-:23])[O:20][C:10]1(CCCC[C:11]1=[O:12])C 10,11=10,20;12=11;20,21=21,22;22,23=23
4698

---

[H:21][C:4](=[C:3]([H:20])[C:1](=[O:2])[C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[H:22].[H:32][C:14]1([C:7](=[C:8]([C:11]([C:12]([C:13]1([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:9])[C:10]([H:23])([H:24])[H:25])[H:33]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('28\tsigma\t12\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC[C:22](=[O:23])[CH:21]=[CH2:20].C[C:10]1=[C:11](CCCC1)[O-:12]>>CC[C:22](=[CH:21][CH2:20][C:10]1(CCCC[C:11]1=[O:12])C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_H-C > π^*_C=C > π^*_C=O [H:10][CH:11]1CCC(=C(C1)[O-])C.CC[C:22](=[O:23])[CH:21]=[CH2:20]>>[H:10][CH2:20][CH:21]=[C:22](CC)[O-:23].CC1=C(C[CH+:11]CC1)[O-] 10,11=10,20;20,21=21,22;22,23=23
4698

---

[H:21][C:4](=[C:3]([H:20])[C:1](=[O:2])[C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[H:22].[H:10032][C:10014]1([C:10007](=[C:10008]([C:10011]([C:10012]([C:10013]1([H:10030])[H:10031])([H:10028])[H:10029])([H:10026])[H:10027])[O-:10009])[C:10010]([H:10023])([H:10024])[H:10025])[H:10033].[H:32][C:14]1([C:7](=[C:8]([C:11]([C:12]([C:13]1([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:9])[C:10]([H:23])([H:24])[H:25])[H:33]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10032\tsigma\t10014\t2; 10007\tpi\t10008\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC[C:22](=[O:23])[CH:21]=[CH2:20].CC1=C(CCCC1)[O-].C[C:10]1=[C:11](CCCC1)[O-:12]>>CC[C:22](=[CH:21][CH2:20][C:10]1(CCCC[C:11]1=[O:12])C)[O-:23].CC1=C(CCCC1)[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > π^*_C=C [H:20][CH:21]1CCC[C:23](=[C:22]1C)[O-].CCC(=O)C=C.C[C:10]1=[C:11](CCCC1)[O-:12]>>[H:20][C:10]1(CCCC[C:11]1=[O:12])C.CCC(=O)C=C.C[C:22]1=[CH:21]CCC[C-:23]1[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
4699

---

[H:10021][C:10004](=[C:10003]([H:10020])[C:10001](=[O:10002])[C:10006]([H:10018])([H:10019])[C:10005]([H:10015])([H:10016])[H:10017])[H:10022].[H:21][C:4](=[C:3]([H:20])[C:1](=[O:2])[C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[H:22].[H:32][C:14]1([C:7](=[C:8]([C:11]([C:12]([C:13]1([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:9])[C:10]([H:23])([H:24])[H:25])[H:33]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10020\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCC(=O)C=C.CC[C:22](=[O:23])[CH:21]=[CH2:20].C[C:10]1=[C:11](CCCC1)[O-:12]>>CCC(=O)C=C.CC[C:22](=[CH:21][CH2:20][C:10]1(CCCC[C:11]1=[O:12])C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π_O=C > π^*_C=C > π^*_C=O [H:13][C:12](=C)[C:11](=[O:10])CC.CC[C:22](=[O:23])[CH:21]=[CH2:20].CC1=C(CCCC1)[O-]>>[H+:13].CC[C:22](=[CH:21][CH2:20][O:10][C:11](=[C:12]=C)CC)[O-:23].CC1=C(CCCC1)[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4700

---

[H:29]/[C:2](=[C:3](\[C:4]([H:27])([H:28])[C:9]([H:24])([H:25])[H:26])/[O-:1])/[C:10]([H:30])([H:31])[C@@:11]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[C:18]([H:40])([H:41])[H:42].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '30\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CC/[C:11](=[CH:10]/C[C@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@]1(CCCCC1=O)C)[C:11](=[O:12])CC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21](/[CH:10]=[C:11](/CC)\[O-:12])[C@:22]1([CH2:23]CCCC1=O)C.CCO>>[H:20][CH:10]([CH:21]=[C@:22](C)C(=O)CCC[CH2-:23])[C:11](=[O:12])CC.CCO 10,11=10,20;12=11;20,21=21,22;22,23=23
4701

---

[H:29]/[C:2](=[C:3](\[C:4]([H:27])([H:28])[C:9]([H:24])([H:25])[H:26])/[O-:1])/[C:10]([H:30])([H:31])[C@@:11]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[C:18]([H:40])([H:41])[H:42].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '17\tpi\t16\t2; 11\tsigma\t12\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CC/[C:11](=[CH:10]/C[C@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@]1(CCCCC1=O)C)[C:11](=[O:12])CC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_C-C CC/[C:11](=[CH:10]/C[C@:22]1([CH2:23]CCC[C:21]1=[O:20])C)/[O-:12].CCO>>CC[C:11](=[O:12])[CH:10]1C[C@@:22](=[C:21]([O:20]1)CCC[CH2-:23])C.CCO 10,11=10,20;12=11;20,21=21,22;22,23=23
4701

---

[H:29]/[C:2](=[C:3](\[C:4]([H:27])([H:28])[C:9]([H:24])([H:25])[H:26])/[O-:1])/[C:10]([H:30])([H:31])[C@@:11]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[C:18]([H:40])([H:41])[H:42].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '15\tsigma\t14\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CC/[C:11](=[CH:10]/C[C@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@]1(CCCCC1=O)C)[C:11](=[O:12])CC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CC/[C:11](=[CH:10]/C[C@]1(CC[CH2:21][CH2:20]C1=O)C)/[O-:12].CCO>>CC[C:11](=[O:12])[CH:10]1[CH2:20]C(=O)[C@](C1)(C)CC[CH2-:21].CCO 10,11=10,20;12=11;20,21=21
4701

---

[H:29]/[C:2](=[C:3](\[C:4]([H:27])([H:28])[C:9]([H:24])([H:25])[H:26])/[O-:1])/[C:10]([H:30])([H:31])[C@@:11]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[C:18]([H:40])([H:41])[H:42].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('10\tsigma\t2\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CC/[C:11](=[CH:10]/C[C@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@]1(CCCCC1=O)C)[C:11](=[O:12])CC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CC/C(=[CH:11]/[CH2:10][C@]1(CCCCC1=O)C)/[O-]>>[H]/[C+:11]=C(/CC)\[O-].[H:20][CH2:10][C@]1(CCCCC1=O)C.CC[O-:21] 10,11=10,20;20,21=21
4701

---

[H:29]/[C:2](=[C:3](\[C:4]([H:27])([H:28])[C:9]([H:24])([H:25])[H:26])/[O-:1])/[C:10]([H:30])([H:31])[C@@:11]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[C:18]([H:40])([H:41])[H:42].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('34\tsigma\t13\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CC/[C:11](=[CH:10]/C[C@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@]1(CCCCC1=O)C)[C:11](=[O:12])CC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CCC(=O)[C@@](C1)(C)C/C=C(/CC)\[O-].[H:20][O:21]CC>>[H:10][H:20].CC/C(=C/C[C@]1(C[CH+:11]CCC1=O)C)/[O-].CC[O-:21] 10,11=10,20;20,21=21
4701

---

[H:10029]/[C:10002](=[C:10003](\[C:10004]([H:10027])([H:10028])[C:10009]([H:10024])([H:10025])[H:10026])/[O-:10001])/[C:10010]([H:10030])([H:10031])[C@@:10011]1([C:10016](=[O:10017])[C:10015]([C:10014]([C:10013]([C:10012]1([H:10032])[H:10033])([H:10034])[H:10035])([H:10036])[H:10037])([H:10038])[H:10039])[C:10018]([H:10040])([H:10041])[H:10042].[H:29]/[C:2](=[C:3](\[C:4]([H:27])([H:28])[C:9]([H:24])([H:25])[H:26])/[O-:1])/[C:10]([H:30])([H:31])[C@@:11]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[C:18]([H:40])([H:41])[H:42].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10002\tsigma\t10029\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CC/C(=C/C[C@]1(CCCCC1=O)C)/[O-].CC/[C:11](=[CH:10]/C[C@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@]1(CCCCC1=O)C)[C:11](=[O:12])CC.CC/C(=C/C[C@]1(CCCCC1=O)C)/[O-].CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21]/[C:20](=C(\CC)/[O-])/C[C@]1(CCCCC1=O)C.CC/[C:11](=[CH:10]/C[C@]1(CCCCC1=O)C)/[O-:12].CCO>>[H-:21].CC[C:11](=[O:12])[CH:10](C[C@]1(CCCCC1=O)C)/[C:20](=C(\CC)/[O-])/C[C@]2(CCCCC2=O)C.CCO 10,11=10,20;12=11;20,21=21
4702

---

[H:10029]/[C:10002](=[C:10003](\[C:10004]([H:10027])([H:10028])[C:10009]([H:10024])([H:10025])[H:10026])/[O-:10001])/[C:10010]([H:10030])([H:10031])[C@@:10011]1([C:10016](=[O:10017])[C:10015]([C:10014]([C:10013]([C:10012]1([H:10032])[H:10033])([H:10034])[H:10035])([H:10036])[H:10037])([H:10038])[H:10039])[C:10018]([H:10040])([H:10041])[H:10042].[H:29]/[C:2](=[C:3](\[C:4]([H:27])([H:28])[C:9]([H:24])([H:25])[H:26])/[O-:1])/[C:10]([H:30])([H:31])[C@@:11]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[C:18]([H:40])([H:41])[H:42].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10029\tsigma\t10002\t2; 10003\tsigma\t10001\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CC/C(=C/C[C@]1(CCCCC1=O)C)/[O-].CC/[C:11](=[CH:10]/C[C@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@]1(CCCCC1=O)C)[C:11](=[O:12])CC.CC/C(=C/C[C@]1(CCCCC1=O)C)/[O-].CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20]/[C:21](=[C:22](\CC)/[O-:23])/C[C@]1(CCCCC1=O)C.CC/[C:11](=[CH:10]/C[C@]1(CCCCC1=O)C)/[O-:12].CCO>>[H:20][CH:10](C[C@]1(CCCCC1=O)C)[C:11](=[O:12])CC.CC[C:22]#[C:21]C[C@]1(CCCCC1=O)C.CCO.[O-2:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
4702

---

[H:33][C:13]1([C:14](=[O:15])[C@@:9]([C:10]([C:11]([C:12]1([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])([C:16]([H:35])([H:36])[H:37])[C:8]([H:25])([H:26])[C:7]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6]([H:20])([H:21])[H:22])[H:34].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@]1(CCCCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C:22](CC[C@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]CC(=O)CC[C@]1(CCCCC1=O)C.CC[O-:10]>>[H-:21].CC[O:10][CH2:20]CC(=O)CC[C@]1(CCCCC1=O)C 10=20;20,21=21
4704

---

[H:33][C:13]1([C:14](=[O:15])[C@@:9]([C:10]([C:11]([C:12]1([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])([C:16]([H:35])([H:36])[H:37])[C:8]([H:25])([H:26])[C:7]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6]([H:20])([H:21])[H:22])[H:34].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '35\tsigma\t16\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@]1(CCCCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C:22](CC[C@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]1([CH2:23]CCCC1=O)CCC(=O)CC.CC[O-:10]>>[H:20][O:10]CC.CCC(=O)CC[C@:22](=[CH2:21])C(=O)CCC[CH2-:23] 10=20;20,21=21,22;22,23=23
4704

---

[H:33][C:13]1([C:14](=[O:15])[C@@:9]([C:10]([C:11]([C:12]1([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])([C:16]([H:35])([H:36])[H:37])[C:8]([H:25])([H:26])[C:7]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6]([H:20])([H:21])[H:22])[H:34].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tpi\t14\t2; 13\tsigma\t33\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@]1(CCCCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C:22](CC[C@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1CCC[C@]([C:21]1=[O:20])(C)CCC(=O)CC.CC[O-:10]>>[H-:23].CCC(=O)CC[C@]1(CCC[CH:22]=[C:21]1[O:20][O:10]CC)C 10=20;20,21=21,22;22,23=23
4704

---

[H:33][C:13]1([C:14](=[O:15])[C@@:9]([C:10]([C:11]([C:12]1([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])([C:16]([H:35])([H:36])[H:37])[C:8]([H:25])([H:26])[C:7]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6]([H:20])([H:21])[H:22])[H:34].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '38\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@]1(CCCCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C:22](CC[C@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C[O-:10].CCC(=O)CC[C@]1(CCCCC1=O)C>>[H:20][O:10]C[CH2-:21].CCC(=O)CC[C@]1(CCCCC1=O)C 10=20;20,21=21
4704

---

[H:33][C:13]1([C:14](=[O:15])[C@@:9]([C:10]([C:11]([C:12]1([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])([C:16]([H:35])([H:36])[H:37])[C:8]([H:25])([H:26])[C:7]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6]([H:20])([H:21])[H:22])[H:34].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@]1(CCCCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C:22](CC[C@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@:10]1([CH2:11]CCCC1=O)C.CC[O-]>>[H:20][C@:10](C)(CC[C:22](=[CH:21]C)[O-:23])C(=O)CCC[CH2+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4704

---

[H:33][C:13]1([C:14](=[O:15])[C@@:9]([C:10]([C:11]([C:12]1([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])([C:16]([H:35])([H:36])[H:37])[C:8]([H:25])([H:26])[C:7]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6]([H:20])([H:21])[H:22])[H:34].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tpi\t14\t2; 9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@]1(CCCCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C:22](CC[C@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@:12]1([CH2:13]CCC[C:11]1=[O:10])C.CC[O-]>>[H:20][O:10][C:11](=[C@@:12](C)CC[C:22](=[CH:21]C)[O-:23])CCC[CH2+:13].CC[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4704

---

[H:33][C:13]1([C:14](=[O:15])[C@@:9]([C:10]([C:11]([C:12]1([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])([C:16]([H:35])([H:36])[H:37])[C:8]([H:25])([H:26])[C:7]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6]([H:20])([H:21])[H:22])[H:34].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('33\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@]1(CCCCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C:22](CC[C@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1CCC[C@](C1=O)(C)CC[C:22](=[O:23])[CH:21]([H:20])C.CC[O-]>>[H:10][H:20].CC[O-].C[CH:21]=[C:22](CC[C@]1(CCC[CH+:11]C1=O)C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4704

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '23\tsigma\t10\t2; 6\tsigma\t14\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCCC(=O)[C@@:22]1([CH3:23])CC/[C:11](=[CH:10]/C)/[O-:12]>>[H:20][CH:10](C)[C:11](=[O:12])CC[C@@:22]1=[CH:21]CCCC1=O.[CH3-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
4707

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '23\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]CC(=O)[C@@]1(C)CC/[C:11](=[CH:10]/C)/[O-:12]>>[H:20][CH:10](C)[C:11](=[O:12])CC[C@@](C)([CH:21]=[CH2:22])C(=O)C[CH2-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
4707

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tsigma\t13\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C/[CH:10]=[C:11](/CC[C@]1(CCC[CH2:21][C:20]1=O)C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@@]([C:20]1=O)(C)CCC[CH2-:21] 10,11=10,20;12=11;20,21=21
4707

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t15\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10]/C=C(/CC[C@]1(CCCC[C:20]1=[O:21])C)\[O-]>>[H+:11].C[C@]12CCCC[C:20]1([CH2:10]C=C(CC2)[O-])[O-:21] 10,11=10,20;20,21=21
4707

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O C/C=[C:11](/[CH2:10]C[C@]1(CCCC[C:20]1=[O:21])C)\[O-]>>C/C=[C+:11]/[O-].C[C@]12CCCC[C:20]1([CH2:10]C2)[O-:21] 10,11=10,20;20,21=21
4707

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t14\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O C/C=C(/CC[C@:10]1(CCCC[C:20]1=[O:21])[CH3:11])\[O-]>>[CH3+:11].C/C=C(/CC[C@@:10]1=[C:20](CCCC1)[O-:21])\[O-] 10,11=10,20;20,21=21
4707

---

[H:10018]/[C:10007](=[C:10008](\[C:10004]([H:10019])([H:10020])[C:10005]([H:10021])([H:10022])[C@@:10006]1([C:10001](=[O:10002])[C:10013]([C:10012]([C:10011]([C:10010]1([H:10023])[H:10024])([H:10025])[H:10026])([H:10027])[H:10028])([H:10029])[H:10030])[C:10014]([H:10031])([H:10032])[H:10033])/[O-:10009])/[C:10003]([H:10015])([H:10016])[H:10017].[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10007\tsigma\t10003\t2')
n_O > π_C=C > π^*_C=O C/C=C(/CC[C@]1(CCCCC1=O)C)\[O-].C/[CH:10]=[C:11](/CC[C@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C/C=C(/CC[C@]1(CCCCC1=O)C)\[O-].C[CH:10]1[C:11](=[O:12])CC[C@@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH3:21]/[CH:20]=C(/CC[C@]1(CCCCC1=O)C)\[O-].C/[CH:10]=[C:11](/CC[C@]1(CCCCC1=O)C)\[O-:12]>>[CH3-:21].C[CH:10](/[CH:20]=C(/CC[C@]1(CCCCC1=O)C)\[O-])[C:11](=[O:12])CC[C@]2(CCCCC2=O)C 10,11=10,20;12=11;20,21=21
4708

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21]O.C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O:10][CH3:20])C.[CH2-:21]O 10=20;20,21=21
4710

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CO.C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H-:21].C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O:10][CH2:20]CO)C 10=20;20,21=21
4710

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '30\tsigma\t12\t2; 13\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@@H]([C@]2([C@@:22]1([CH2:23]CCC2)C)[O-:10])C.CCO>>[H:20][O:10][C@@]1([C@H](C(=O)C[CH:21]=[C@:22]1C)C)CCC[CH2-:23].CCO 10=20;20,21=21,22;22,23=23
4710

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '17\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@H]1C(=O)CC[C@@]2([C@]1(C[CH2:21][CH2:20]C2)[O-:10])C>>CCO.C[C@H]1C(=O)CC[C@@]2([C@@]1([O:10][CH2:20]C2)C[CH2-:21])C 10=20;20,21=21
4710

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t20\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH:10](C)[O:21][H:20].C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-])C>>[H+:11].[H:20][CH:10](C)[O-:21].C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-])C 10,11=10,20;20,21=21
4710

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('13\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@@:10]2([C@]1(CCCC2)[O-])[CH3:11]>>[H:20][C@:10]12CCCC[C@]1([C@H](C(=O)CC2)C)[O-].[CH3+:11].CC[O-:21] 10,11=10,20;20,21=21
4710

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:21][C@H:20]1C(=O)CC[C@@]2([C@]1(CCCC2)O)C>>[CH3-:21].CC[O:10][C@@H:20]1C(=O)CC[C@@]2([C@]1(CCCC2)O)C 10=20;20,21=21
4713

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t13\t2; 12\tsigma\t27\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C@]2([C@H](C(=O)CC[C@]2([CH:21]1[H:20])C)C)O.CC[O-:10]>>[H-:23].[H:20][O:10]CC.C[C@H]1C(=O)CC[C@@]2([C@]1(CC[CH:22]=[CH:21]2)O)C 10=20;20,21=21,22;22,23=23
4713

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:20][C@H:21]1C(=O)CC[C@@]2([C@]1(CCCC2)O)C>>CC[O:10][CH3:20].C[C@]12CCCC[C@]1([C@@H-:21]C(=O)CC2)O 10=20;20,21=21
4713

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1CCC[C@@]2([C@]1(CCC(=O)[C@@H]2C)C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]1C(=O)CC[C@@]2([C@]1(CCC[CH-:21]2)O)C 10=20;20,21=21
4713

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '32\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21][C@]12CCCC[C@]1([C@H](C(=O)CC2)C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)O)[CH2-:21] 10=20;20,21=21
4713

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])[CH2:10][CH2:11][C@@]2([C@]1(CCCC2)O)C)C.CC[O-]>>[H:20][CH2:10][C:22](=[C@:21](C)[C@@]1(CCCC[C@]1(C)[CH2+:11])O)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4713

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@:10]1([CH2:11]CCC2)O)C)C.CC[O-]>>[H:20][C@@:10]1([C@:21](=[C:22](CC[C@@]1(C)CCC[CH2+:11])[O-:23])C)O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4713

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(C[CH2:11][CH2:10]C2)O)C)C.CC[O-]>>[H:20][CH2:10]C[C@@]1(CC[C:22](=[C@@:21]([C@@]1(C[CH2+:11])O)C)[O-:23])C.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4713

---

[H:10019][C:10006]1([C:10001](=[O:10002])[C@:10003]([C@@:10009]2([C:10010]([C:10011]([C:10012]([C:10013]([C@@:10008]2([C:10007]1([H:10021])[H:10022])[C:10015]([H:10032])([H:10033])[H:10034])([H:10029])[H:10030])([H:10027])[H:10028])([H:10025])[H:10026])([H:10023])[H:10024])[O:10014][H:10031])([H:10004])[C:10016]([H:10035])([H:10036])[H:10037])[H:10020].[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10009\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.CC[O-:10].C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)O)C>>[H:20][O:10]CC.C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)O)C.C[C@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.CC[O-].C[C@H:12]1[C:11](=[O:10])CC[C@@]2([C@:13]1(CCCC2)O)C>>[H:20][O:10][C:11](=[C@H:12]C)CC[C@]1(CCCC[C@+:13]1O)C.CC[O-].C[C@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4715

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '6\tsigma\t7\t2; 2\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][CH2:22][CH3:23].C[C@@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.[CH3-:23].[CH2:22]=[O:21] 10=20;20,21=21,22;22,23=23
4716

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@@H:20]1C(=O)CC[C@@]2([C@:21]1(CCCC2)[O-:10])C>>CCO.C[C@H:20]1C(=O)CC[C@]2(CCCC[C@-:21]2[O:10]1)C 10=20;20,21=21
4716

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@@H]1C(=O)CC[C@@:20]2([C@]1(CCC[CH2:21]2)[O-:10])C>>CCO.C[C@@H]1C(=O)CC[C@:20]2([C@@]1([O:10]2)CCC[CH2-:21])C 10=20;20,21=21
4716

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '32\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCC[C@]2([C@@]1([C@@H](C(=O)CC2)C)[O-:10])C.CCO>>[H:20][O:10][C@@]12[CH-:21]CCC[C@@]1(CCC(=O)[C@H]2C)C.CCO 10=20;20,21=21
4716

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@:11]1(C(=O)CC[C@@]2([C@]1(CCCC2)[O-])C)C.[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C[C@@+:11]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-])C 10,11=10,20;20,21=21
4716

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('15\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@@]2([C@:11]1([CH2:10]CCC2)[O-])C>>[H:20][CH2:10]CCC[C@@]1(CCC(=O)[C@H]([C@@+:11]1[O-])C)C.CC[O-:21] 10,11=10,20;20,21=21
4716

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('18\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@@:11]2([C@]1(CCC[CH2:10]2)[O-])C>>[H:20][CH2:10]CCC[C@]1([C@@H](C(=O)CC[C@+:11]1C)C)[O-].CC[O-:21] 10,11=10,20;20,21=21
4716

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('22\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C[O:21][H:20].C[C@@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-])C>>[H:10][H:20].C[C@@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-])C.[CH2+:11]C[O-:21] 10,11=10,20;20,21=21
4716

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:21][C@@H:20]1C(=O)CC[C@@]2([C@]1(CCCC2)O)C>>[CH3-:21].CC[O:10][C@H:20]1C(=O)CC[C@@]2([C@]1(CCCC2)O)C 10=20;20,21=21
4719

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1C[C@]2(CCCC[C@]2([C@@H](C1=O)C)O)C.CC[O-:10]>>[H-:21].CC[O:10][CH:20]1C[C@]2(CCCC[C@]2([C@@H](C1=O)C)O)C 10=20;20,21=21
4719

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1CC(=O)[C@H]([C@]2([C@@]1(CCCC2)C)O)C.CC[O-:10]>>[H-:21].CC[O:10][CH:20]1CC(=O)[C@H]([C@]2([C@@]1(CCCC2)C)O)C 10=20;20,21=21
4719

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@H]1C(=O)CC[C@@:20]2([C@]1(CCC[CH2:21]2)O)C>>CC[O:10][C@:20]1(CCC(=O)[C@H]([C@@]1(CCC[CH2-:21])O)C)C 10=20;20,21=21
4719

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1CC[C@@]2(CCC(=O)[C@H]([C@@]2(C1)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]1C(=O)CC[C@@]2([C@]1(C[CH-:21]CC2)O)C 10=20;20,21=21
4719

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@:10]2([C@]1(CCC[CH2:11]2)O)C)C.CC[O-]>>[H:20][C@:10]1(CC[C:22](=[C@:21]([C@@]1(CCC[CH2+:11])O)C)[O-:23])C.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4719

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('25\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1CC[C@@]2(CC[C:22](=[O:23])[C@@:21]([C@@]2(C1)O)([H:20])C)C.CC[O-]>>[H:10][H:20].CC[O-].C[C@@:21]1=[C:22](CC[C@@]2([C@]1(C[CH+:11]CC2)O)C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4719

---

[H:10019][C:10006]1([C:10001](=[O:10002])[C@@:10003]([C@@:10009]2([C:10010]([C:10011]([C:10012]([C:10013]([C@@:10008]2([C:10007]1([H:10021])[H:10022])[C:10015]([H:10032])([H:10033])[H:10034])([H:10029])[H:10030])([H:10027])[H:10028])([H:10025])[H:10026])([H:10023])[H:10024])[O:10014][H:10031])([H:10004])[C:10016]([H:10035])([H:10036])[H:10037])[H:10020].[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10009\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.CC[O-:10].C[C@@H]1C(=O)CC[C@@]2([C@]1(CCCC2)O)C>>[H:20][O:10]CC.C[C@@H]1C(=O)CC[C@@]2([C@]1(CCCC2)O)C.C[C@@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.CC[O-].C[C@@H:10]1C(=O)CC[C@@]2([C@:11]1(CCCC2)O)C>>[H][C@@:10]([H:20])(C)C(=O)CC[C@]1(CCCC[C@+:11]1O)C.CC[O-].C[C@@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4721

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t3\t2; 2\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][OH:23].C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.[CH2:21]=[CH2:22].[OH-:23] 10=20;20,21=21,22;22,23=23
4722

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O.C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H-:21].C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O:10][CH:20](C)O)C 10=20;20,21=21
4722

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.[CH3:20][C@H:21]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>CCO.C[C@]12CCCC[C@@]1([C@@H-:21]C(=O)CC2)[O:10][CH3:20] 10=20;20,21=21
4722

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t5\t2; 9\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1([C:22](=O)[CH2:23]C[C@@]2([C@@]1(CCCC2)[O-:10])C)C.CCO>>[H:20][O:10][C@@]1(CCCC[C@]1(C)C[CH2-:23])[C@:21](=[C:22]=O)C.CCO 10=20;20,21=21,22;22,23=23
4722

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@H]1C(=O)CC[C@@:20]2([C@@]1(CCCC2)[O-:10])[CH3:21]>>[CH3-:21].CCO.C[C@H]1C(=O)CC[C@:20]23[C@]1([O:10]2)CCCC3 10=20;20,21=21
4722

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '17\tsigma\t36\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC[C@@]2([C@H](C(=O)CC[C@]2(C1)C)C)[O-:10].CCO>>[H-:21].CCO.C[C@H]1C(=O)CC[C@@]2([C@]13CC[CH:20](C2)[O:10]3)C 10=20;20,21=21
4722

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1C[C@]2(CCCC[C@@]2([C@H](C1=O)C)[O-:10])C.CCO>>[H:20][O:10][C@]12CCCC[C@@]1(C[CH-:21]C(=O)[C@@H]2C)C.CCO 10=20;20,21=21
4722

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '40\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@]12CCCC[C@@]1([C@H](C(=O)CC2)C)[O-:10].CCO>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)[CH2-:21].CCO 10=20;20,21=21
4722

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t20\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH:10](C)[O:21][H:20].C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-])C>>[H+:11].[H:20][CH:10](C)[O-:21].C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-])C 10,11=10,20;20,21=21
4722

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][CH2:11][CH3:10].C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-])C>>[H:20][CH3:10].C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-])C.[CH2+:11][O-:21] 10,11=10,20;20,21=21
4722

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tpi\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][O:21]CC.C[C@H]1[C:11](=[O:10])CC[C@@]2([C@@]1(CCCC2)[O-])C>>[H:20][O:10][C+:11]1CC[C@]2(CCCC[C@@]2([C@H]1C)[O-])C.CC[O-:21] 10,11=10,20;20,21=21
4722

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('13\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@@:10]2([C@@]1(CCCC2)[O-])[CH3:11]>>[H:20][C@:10]12CCCC[C@@]1([C@H](C(=O)CC2)C)[O-].[CH3+:11].CC[O-:21] 10,11=10,20;20,21=21
4722

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:10022][C:10003]([H:10023])([H:10024])[C:10002]([H:10020])([H:10021])[O:10007][H:10006].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10002\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCO.C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.CCO.CC[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]CC.C[CH2:11][OH:10].C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-])C>>[H:20][OH:10].C[CH2+:11].CC[O-:21].C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-])C 10,11=10,20;20,21=21
4724

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1C[C@]2(CCCC[C@@]2([C@H](C1=O)C)O)C.CC[O-:10]>>[H-:21].CC[O:10][CH:20]1C[C@]2(CCCC[C@@]2([C@H](C1=O)C)O)C 10=20;20,21=21
4725

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@H]1C(=O)C[CH2:20][C@@:21]2([C@@]1(CCCC2)O)C>>CC[O:10][CH2:20]CC(=O)[C@H](C)[C@]1(CCCC[C@@-:21]1C)O 10=20;20,21=21
4725

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@H]1C(=O)CC[C@@:21]2([C@@:20]1(CCCC2)O)C>>CC[O:10][C@:20]1(CCCC[C@@-:21](CCC(=O)[C@@H]1C)C)O 10=20;20,21=21
4725

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@H]1C(=O)CC[C@@]2([C@@:21]1([CH2:20]CCC2)O)C>>CC[O:10][CH2:20]CCC[C@@]1(CCC(=O)[C@@H]([C@-:21]1O)C)C 10=20;20,21=21
4725

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t31\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O:20][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.CC[O-:10]>>[H-:21].CC[O:10][O:20][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C 10=20;20,21=21
4725

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@:11]1([CH2:10]CCC2)O)C)C.CC[O-]>>[H:20][CH2:10]CCC[C@@]1(CC[C:22](=[C@@:21]([C@+:11]1O)C)[O-:23])C.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4725

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@:11]1(CCCC2)[OH:10])C)C.CC[O-]>>[H:20][OH:10].CC[O-].C[C@:21]1=[C:22](CC[C@@]2([C@@+:11]1CCCC2)C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4725

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t4\t2; 5\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22]1C(=O)CC[C@@]2([C@@:23]1(CCCC2)[O-:10])C.CCO>>[H:20][O:10][C@-:23]1CCCC[C@]1(C)CCC(=O)[C@@H:22]=[CH2:21].CCO 10=20;20,21=21,22;22,23=23
4728

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tpi\t9\t2; 5\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO.C[C@@H:22]1[C:21](=[O:20])CC[C@@]2([C@@:23]1(CCCC2)[O-:10])C>>CCO.C[C@H:22]=[C:21]1CC[C@]2(CCCC[C@@-:23]2[O:10][O:20]1)C 10=20;20,21=21,22;22,23=23
4728

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tpi\t9\t2; 11\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1C[C@]2(CCCC[C@@]2([C@@H]([C:21]1=[O:20])C)[O-:10])C.CCO>>[H-:23].CCO.C[C@@H]1[C:21]2=[CH:22]C[C@@]3([C@@]1(CCCC3)[O:10][O:20]2)C 10=20;20,21=21,22;22,23=23
4728

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@@H]1C(=O)[CH2:21][CH2:20][C@@]2([C@@]1(CCCC2)[O-:10])C>>CCO.C[C@H](C(=O)[CH2-:21])[C@@]12CCCC[C@@]1([CH2:20][O:10]2)C 10=20;20,21=21
4728

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '30\tsigma\t12\t2; 13\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@H]([C@@]2([C@@:22]1([CH2:23]CCC2)C)[O-:10])C.CCO>>[H:20][O:10][C@]1([C@@H](C(=O)C[CH:21]=[C@:22]1C)C)CCC[CH2-:23].CCO 10=20;20,21=21,22;22,23=23
4728

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@@H]1C(=O)CC[C@@]2([C@@]1(CC[CH2:21][CH2:20]2)[O-:10])C>>CCO.C[C@@H]1C(=O)CC[C@@]2([C@]1([O:10][CH2:20]2)CC[CH2-:21])C 10=20;20,21=21
4728

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tsigma\t38\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCC[C@]2([C@]1(CCC(=O)[C@H]2C)C)[O-:10].CCO>>[H-:21].CCO.C[C@@H]1C(=O)CC[C@@]2([C@]13CCC[CH:20]2[O:10]3)C 10=20;20,21=21
4728

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tpi\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1[C:10](=[O:11])CC[C@@]2([C@@]1(CCCC2)[O-])C>>[H:20][C:10]1(CC[C@]2(CCCC[C@@]2([C@@H]1C)[O-])C)[O+:11].CC[O-:21] 10,11=10,20;20,21=21
4728

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tsigma\t1\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@@]2([C@@:10]1(CCCC2)[O-:11])C>>[H:20][C@:10]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.CC[O-:21].[O:11] 10,11=10,20;20,21=21
4728

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:10022][C:10003]([H:10023])([H:10024])[C:10002]([H:10020])([H:10021])[O:10007][H:10006].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCO.C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.CCO.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]CC.CC[OH:10].C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-])C>>[H:20][OH+:10]CC.CC[O-:21].C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-])C 10=20;20,21=21
4730

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][C@:20]1(C(=O)CC[C@@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H-:21].CC[O:10][C@@:20]1(C(=O)CC[C@@]2([C@@]1(CCCC2)O)C)C 10=20;20,21=21
4731

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].C[C@@H]1[C:20](=[O:21])CC[C@@]2([C@@]1(CCCC2)O)C>>CC[O:10][C:20]1(CC[C@]2(CCCC[C@@]2([C@@H]1C)O)C)[O-:21] 10=20;20,21=21
4731

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@H]1[C:20](=O)[CH2:21]C[C@@]2([C@@]1(CCCC2)O)C>>CC[O:10][C:20](=O)[C@@H](C)[C@]1(CCCC[C@]1(C)C[CH2-:21])O 10=20;20,21=21
4731

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t13\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@:23]2([C@:22]1(CCC(=O)[C@H]2C)C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]1[C@-:23](CCC[CH:21]=[C@@:22](CCC1=O)C)O 10=20;20,21=21,22;22,23=23
4731

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '31\tsigma\t14\t2; 9\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@:22]12CCCC[C@@:23]1(CCC(=O)[C@H]2C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@H]1[C@@:22](=[O:21])CCCC[C@@-:23](CCC1=O)C 10=20;20,21=21,22;22,23=23
4731

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(C(=O)CC[C@@]2([C@@:22]1([CH2:23]CCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C@:22]([C@](CCC1=O)(C)CCC[CH2-:23])O 10=20;20,21=21,22;22,23=23
4731

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.C[CH2:11][O-:10]>>[H:20][O-:10].C[CH2+:11].C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4731

---

[H:29]/[C:2](=[C:3](\[C:4]([H:27])([H:28])[C:9]([H:24])([H:25])[H:26])/[O-:1])/[C:10]([H:30])([H:31])[C@:11]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[C:18]([H:40])([H:41])[H:42].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '9\tsigma\t24\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CC/[C:11](=[CH:10]/C[C@@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@@]1(CCCCC1=O)C)[C:11](=[O:12])CC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20]C/[C:11](=[CH:10]/C[C@@]1(CCCCC1=O)C)/[O-:12].CCO>>[H-:21].CCO.C[C@]1(CCCCC1=O)C[CH:10]2[CH2:20]C[C:11]2=[O:12] 10,11=10,20;12=11;20,21=21
4734

---

[H:29]/[C:2](=[C:3](\[C:4]([H:27])([H:28])[C:9]([H:24])([H:25])[H:26])/[O-:1])/[C:10]([H:30])([H:31])[C@:11]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[C:18]([H:40])([H:41])[H:42].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '4\tsigma\t27\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CC/[C:11](=[CH:10]/C[C@@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@@]1(CCCCC1=O)C)[C:11](=[O:12])CC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20](C)/[C:11](=[CH:10]/C[C@@]1(CCCCC1=O)C)/[O-:12].CCO>>[H-:21].CCO.C[CH:20]1[CH:10]([C:11]1=[O:12])C[C@@]2(CCCCC2=O)C 10,11=10,20;12=11;20,21=21
4734

---

[H:29]/[C:2](=[C:3](\[C:4]([H:27])([H:28])[C:9]([H:24])([H:25])[H:26])/[O-:1])/[C:10]([H:30])([H:31])[C@:11]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[C:18]([H:40])([H:41])[H:42].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '14\tsigma\t36\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CC/[C:11](=[CH:10]/C[C@@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@@]1(CCCCC1=O)C)[C:11](=[O:12])CC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20]1CC[C@@](C(=O)C1)(C)C/[CH:10]=[C:11](/CC)\[O-:12].CCO>>[H-:21].CC[C:11](=[O:12])[CH:10]1C[C@@]2(CC[CH:20]1CC2=O)C.CCO 10,11=10,20;12=11;20,21=21
4734

---

[H:29]/[C:2](=[C:3](\[C:4]([H:27])([H:28])[C:9]([H:24])([H:25])[H:26])/[O-:1])/[C:10]([H:30])([H:31])[C@:11]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[C:18]([H:40])([H:41])[H:42].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('11\tsigma\t16\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CC/[C:11](=[CH:10]/C[C@@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@@]1(CCCCC1=O)C)[C:11](=[O:12])CC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CC/C(=C/C[C@@:10]1(CCCC[C:11]1=O)C)/[O-]>>[H:20][C@:10](C)(CCCC[C+:11]=O)C/C=C(/CC)\[O-].CC[O-:21] 10,11=10,20;20,21=21
4734

---

[H:29]/[C:2](=[C:3](\[C:4]([H:27])([H:28])[C:9]([H:24])([H:25])[H:26])/[O-:1])/[C:10]([H:30])([H:31])[C@:11]1([C:16](=[O:17])[C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[C:18]([H:40])([H:41])[H:42].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('16\tsigma\t11\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CC/[C:11](=[CH:10]/C[C@@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@@]1(CCCCC1=O)C)[C:11](=[O:12])CC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CC/C(=C/C[C@@:11]1(CCCC[C:10]1=O)C)/[O-]>>[H:20][C:10](=O)CCCC[C@+:11](C)C/C=C(/CC)\[O-].CC[O-:21] 10,11=10,20;20,21=21
4734

---

[H:33][C:13]1([C:14](=[O:15])[C@:9]([C:10]([C:11]([C:12]1([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])([C:16]([H:35])([H:36])[H:37])[C:8]([H:25])([H:26])[C:7]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6]([H:20])([H:21])[H:22])[H:34].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 7\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@@]1(CCCCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C:22](CC[C@@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[C:21](=[O:20])[CH2:22][CH2:23][C@@]1(CCCCC1=O)C.CC[O-:10]>>CC[C:21](=[CH2:22])[O:20][O:10]CC.C[C@]1(CCCCC1=O)[CH2-:23] 10=20;20,21=21,22;22,23=23
4737

---

[H:33][C:13]1([C:14](=[O:15])[C@:9]([C:10]([C:11]([C:12]1([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])([C:16]([H:35])([H:36])[H:37])[C:8]([H:25])([H:26])[C:7]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6]([H:20])([H:21])[H:22])[H:34].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t10\t2; 9\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@@]1(CCCCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C:22](CC[C@@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCCC(=O)[C@:22]1(C)[CH2:23]CC(=O)CC.CC[O-:10]>>[H:20][O:10]CC.CCC(=O)C[CH2-:23].C[C@@:22]1=[CH:21]CCCC1=O 10=20;20,21=21,22;22,23=23
4737

---

[H:33][C:13]1([C:14](=[O:15])[C@:9]([C:10]([C:11]([C:12]1([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])([C:16]([H:35])([H:36])[H:37])[C:8]([H:25])([H:26])[C:7]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6]([H:20])([H:21])[H:22])[H:34].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tpi\t14\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@@]1(CCCCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C:22](CC[C@@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CCC(=O)CC[C@@:22]1([CH2:23]CCC[C:21]1=[O:20])C.CC[O-:10]>>CCC(=O)CC[C@:22](=[C:21](CCC[CH2-:23])[O:20][O:10]CC)C 10=20;20,21=21,22;22,23=23
4737

---

[H:33][C:13]1([C:14](=[O:15])[C@:9]([C:10]([C:11]([C:12]1([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])([C:16]([H:35])([H:36])[H:37])[C:8]([H:25])([H:26])[C:7]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6]([H:20])([H:21])[H:22])[H:34].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '31\tsigma\t12\t2; 13\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@@]1(CCCCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C:22](CC[C@@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@@]([C:23](=O)[CH2:22]1)(C)CCC(=O)CC.CC[O-:10]>>[H:20][O:10]CC.CCC(=O)CC[C@](C)(CC[CH:21]=[CH2:22])[C-:23]=O 10=20;20,21=21,22;22,23=23
4737

---

[H:33][C:13]1([C:14](=[O:15])[C@:9]([C:10]([C:11]([C:12]1([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])([C:16]([H:35])([H:36])[H:37])[C:8]([H:25])([H:26])[C:7]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6]([H:20])([H:21])[H:22])[H:34].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '33\tsigma\t13\t2; 14\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@@]1(CCCCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C:22](CC[C@@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@@:23]([C:22]1=O)(C)CCC(=O)CC.CC[O-:10]>>[H:20][O:10]CC.CCC(=O)CC[C@@-:23](C)CCC[CH:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
4737

---

[H:33][C:13]1([C:14](=[O:15])[C@:9]([C:10]([C:11]([C:12]1([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])([C:16]([H:35])([H:36])[H:37])[C:8]([H:25])([H:26])[C:7]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6]([H:20])([H:21])[H:22])[H:34].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '41\tsigma\t18\t2; 17\tsigma\t38\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@@]1(CCCCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C:22](CC[C@@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].CCC(=O)CC[C@@]1(CCCCC1=O)C>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].CCC(=O)CC[C@@]1(CCCCC1=O)C 10=20;20,21=21,22;22,23=23
4737

---

[H:33][C:13]1([C:14](=[O:15])[C@:9]([C:10]([C:11]([C:12]1([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])([C:16]([H:35])([H:36])[H:37])[C:8]([H:25])([H:26])[C:7]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6]([H:20])([H:21])[H:22])[H:34].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@@]1(CCCCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C:22](CC[C@@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@@]1(C[CH2:11][CH2:10]CC1=O)C.CC[O-]>>[H:20][CH2:10]CC(=O)[C@@](C)(C[CH2+:11])CC[C:22](=[CH:21]C)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4737

---

[H:33][C:13]1([C:14](=[O:15])[C@:9]([C:10]([C:11]([C:12]1([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])([C:16]([H:35])([H:36])[H:37])[C:8]([H:25])([H:26])[C:7]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6]([H:20])([H:21])[H:22])[H:34].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@@]1(CCCCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C:22](CC[C@@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@@]1(CCC[CH2:11][C:10]1=O)C.CC[O-]>>[H:20][C:10](=O)[C@@](C)(CCC[CH2+:11])CC[C:22](=[CH:21]C)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4737

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tsigma\t5\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_C-C C/[CH:10]=[C:11](/C[CH2:23][C@@:22]1(CCCC[C:21]1=[O:20])C)\[O-:12]>>C[C@:22]1=[C:21](CCCC1)[O:20][CH:10](C)[C:11](=[O:12])C[CH2-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
4740

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsigma\t21\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](C/C(=C/C)/[O-])[C@@]1(CCCC[C:20]1=[O:21])C>>[H+:11].C/C=C(/C[CH:10]1[C@]2([C:20]1(CCCC2)[O-:21])C)\[O-] 10,11=10,20;20,21=21
4740

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t23\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]1CCC[C:20](=[O:21])[C@]1(C)CC/C(=C/C)/[O-]>>[H+:11].C/C=C(/CC[C@@]1([CH:10]2[C:20]1(CCC2)[O-:21])C)\[O-] 10,11=10,20;20,21=21
4740

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tpi\t9\t2; 11\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1C[C@@]2(CCCC[C@]2([C@H]([C:21]1=[O:20])C)[O-:10])C.CCO>>[H-:23].CCO.C[C@H]1[C:21]2=[CH:22]C[C@]3([C@]1(CCCC3)[O:10][O:20]2)C 10=20;20,21=21,22;22,23=23
4743

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@H]1C(=O)[CH2:21][CH2:20][C@]2([C@]1(CCCC2)[O-:10])C>>CCO.C[C@@H](C(=O)[CH2-:21])[C@]12CCCC[C@]1([CH2:20][O:10]2)C 10=20;20,21=21
4743

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t32\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCC[C@@]2([C@@]1([C@H](C(=O)CC2)C)[O-:10])C.CCO>>[H-:21].CCO.C[C@H]1C(=O)CC[C@]2([C@@]13[CH:20]([O:10]3)CCC2)C 10=20;20,21=21
4743

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '36\tsigma\t17\t2; 16\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@]2([C@H](C(=O)CC[C@@]2(C1)C)C)[O-:10].CCO>>[H:20][O:10][C@@]1([C@H](C(=O)CC[C@]1(C)C[CH:21]=[CH2:22])C)[CH2-:23].CCO 10=20;20,21=21,22;22,23=23
4743

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '30\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC(=O)[C@@H]([C@]2([C@]1(CCCC2)C)[O-:10])C.CCO>>[H:20][O:10][C@@]12CCCC[C@]1([CH-:21]CC(=O)[C@@H]2C)C.CCO 10=20;20,21=21
4743

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '40\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@]12CCCC[C@]1([C@H](C(=O)CC2)C)[O-:10].CCO>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@@H]2C)[CH2-:21].CCO 10=20;20,21=21
4743

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:10022][C:10003]([H:10023])([H:10024])[C:10002]([H:10020])([H:10021])[O:10007][H:10006].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10002\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCO.C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.CCO.CC[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]CC.C[CH2:11][OH:10].C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-])C>>[H:20][OH:10].C[CH2+:11].CC[O-:21].C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-])C 10,11=10,20;20,21=21
4745

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@H:20]1[C:21](=O)CC[C@]2([C@]1(CCCC2)O)C>>CC[O:10][C@@H:20](C)[C@@]1(CCCC[C@@]1(C)CC[C-:21]=O)O 10=20;20,21=21
4746

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t6\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1C[C@@]2(CCCC[C@]2([C@H]([C:22]1=[O:23])C)O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@H]1[C:22](=[CH:21]C[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
4746

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t13\t2; 8\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@@]2([C@@:22]1([CH2:23]CC(=O)[C@@H]2C)C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@:22]1=[CH:21]CCC[C@]1([C@@H](C)C(=O)C[CH2-:23])O 10=20;20,21=21,22;22,23=23
4746

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t7\t2; 8\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@@H]([C@]2([C@:22]1(CCCC2)[CH3:23])O)C.CC[O-:10]>>[H:20][O:10]CC.[CH3-:23].C[C@H]1C(=O)C[CH:21]=[C@@:22]2[C@]1(CCCC2)O 10=20;20,21=21,22;22,23=23
4746

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@]2(CCC(=O)[C@@H]([C@@:23]2([CH2:22]1)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]1[C@@-:23]([C@@](CCC1=O)(C)CC[CH:21]=[CH2:22])O 10=20;20,21=21,22;22,23=23
4746

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1CCC[C@@]2([C@@]1([C@H](C(=O)CC2)C)O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@H]1C(=O)CC[C@]2([C@]1([CH-:21]CCC2)O)C 10=20;20,21=21
4746

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])C[CH2:10][C@:11]2([C@]1(CCCC2)O)C)C.CC[O-]>>[H:20][CH2:10]C[C:22](=[C@:21](C)[C@@]1(CCCC[C@+:11]1C)O)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4746

---

[H:10019][C:10006]1([C:10001](=[O:10002])[C@:10003]([C@@:10009]2([C:10010]([C:10011]([C:10012]([C:10013]([C@:10008]2([C:10007]1([H:10021])[H:10022])[C:10015]([H:10032])([H:10033])[H:10034])([H:10029])[H:10030])([H:10027])[H:10028])([H:10025])[H:10026])([H:10023])[H:10024])[O:10014][H:10031])([H:10004])[C:10016]([H:10035])([H:10036])[H:10037])[H:10020].[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.CC[O-:10].C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)O)C>>[H:20][O:10]CC.C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)O)C.C[C@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][C@@:12]1([C:11](=[O:10])CC[C@]2([C@]1(CCCC2)O)C)C.[H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.CC[O-]>>[H+:13].[H:20][O:10][C:11]1=[C@@:12]([C@@]2(CCCC[C@]2(CC1)C)O)C.CC[O-].C[C@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4748

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21]1(C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C)C.CCO>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@-:21]2C)C.CCO 10=20;20,21=21
4749

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tpi\t10\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C=O CCO.C[C@@H]1[C:20](=[O:21])CC[C@]2([C@]1(CCCC2)[O-:10])C>>CCO.C[C@H]1[C@]23CCCC[C@]2(CC[C:20]1([O:10]3)[O-:21])C 10=20;20,21=21
4749

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '34\tsigma\t16\t2; 17\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@]2(CCC(=O)[C@H]([C@@]2(C1)[O-:10])C)C.CCO>>[H:20][O:10][C@@]1([C@@H](C(=O)CC[C@]1(C)[CH2-:23])C)C[CH:21]=[CH2:22].CCO 10=20;20,21=21,22;22,23=23
4749

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1C[C@@]2(CCCC[C@]2([C@@H](C1=O)C)[O-:10])C.CCO>>[H:20][O:10][C@@]12CCCC[C@]1(C[CH-:21]C(=O)[C@H]2C)C.CCO 10=20;20,21=21
4749

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@H]1[C:11](=O)[CH2:10]C[C@]2([C@]1(CCCC2)[O-])C>>[H:20][CH2:10]C[C@@]1(CCCC[C@]1([C@H](C)[C+:11]=O)[O-])C.CC[O-:21] 10,11=10,20;20,21=21
4749

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].[CH3:23][C@@H:22]1[C:21](=[O:20])CC[C@]2([C@]1(CCCC2)O)C>>[CH3-:23].CC[O:10][O:20][C:21]1=[C@@H:22][C@@]2(CCCC[C@]2(CC1)C)O 10=20;20,21=21,22;22,23=23
4752

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t7\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@H]([C@:23]2([C@:22]1(CCCC2)C)O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@H]1[C@@-:23](CCCC[C@:22](=[CH:21]CC1=O)C)O 10=20;20,21=21,22;22,23=23
4752

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '31\tsigma\t14\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@@:22]12[CH2:23]CCC[C@]1(CCC(=O)[C@H]2C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]1C(=O)CC[C@]([C@@:22]1=[O:21])(C)CCC[CH2-:23] 10=20;20,21=21,22;22,23=23
4752

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '32\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21][C@@]12CCCC[C@]1([C@@H](C(=O)CC2)C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]1C(=O)CC[C@]2([C@]1(CCCC2)O)[CH2-:21] 10=20;20,21=21
4752

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '35\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21][C@@H]1C(=O)CC[C@]2([C@]1(CCCC2)O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CCCC[C@]1([C@@H](C(=O)CC2)[CH2-:21])O 10=20;20,21=21
4752

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.[CH3:10][CH2:11][O-]>>[H:20][CH3:10].C[C@@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23].[CH2+:11][O-] 10,11=10,20;20,21=21,22;22,23=23
4752

---

[H:10019][C:10006]1([C:10001](=[O:10002])[C@@:10003]([C@@:10009]2([C:10010]([C:10011]([C:10012]([C:10013]([C@:10008]2([C:10007]1([H:10021])[H:10022])[C:10015]([H:10032])([H:10033])[H:10034])([H:10029])[H:10030])([H:10027])[H:10028])([H:10025])[H:10026])([H:10023])[H:10024])[O:10014][H:10031])([H:10004])[C:10016]([H:10035])([H:10036])[H:10037])[H:10020].[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10009\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.CC[O-:10].C[C@@H]1C(=O)CC[C@]2([C@]1(CCCC2)O)C>>[H:20][O:10]CC.C[C@@H]1C(=O)CC[C@]2([C@]1(CCCC2)O)C.C[C@@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.CC[O-].C[C@@H:12]1[C:11](=[O:10])CC[C@]2([C@:13]1(CCCC2)O)C>>[H:20][O:10][C:11](=[C@@H:12]C)CC[C@@]1(CCCC[C@+:13]1O)C.CC[O-].C[C@@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4754

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.[CH3:21][C@H:20]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[CH3-:21].CCO.C[C@@]12CCCC[C@]13[C@H:20]([O:10]3)C(=O)CC2 10=20;20,21=21
4755

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tpi\t9\t2; 5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO.[CH3:23][C@H:22]1[C:21](=[O:20])CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[CH3-:23].CCO.C[C@@]12CCCC[C@]13[C@@H:22]=[C:21](CC2)[O:20][O:10]3 10=20;20,21=21,22;22,23=23
4755

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@H]1C(=O)CC[C@]2([C@@:20]1([CH2:21]CCC2)[O-:10])C>>CCO.C[C@H]1C(=O)CC[C@]([C@:20]1=[O:10])(C)CCC[CH2-:21] 10=20;20,21=21
4755

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O.C[C@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.C[CH-:21]O 10=20;20,21=21
4755

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tpi\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][O:21]CC.C[C@H]1[C:10](=[O:11])CC[C@]2([C@@]1(CCCC2)[O-])C>>[H:20][C:10]1(CC[C@@]2(CCCC[C@@]2([C@H]1C)[O-])C)[O+:11].CC[O-:21] 10,11=10,20;20,21=21
4755

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('13\tsigma\t18\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@:10]2([C@@]1(CCC[CH2:11]2)[O-])C>>[H:20][C@@:10]1(CCC(=O)[C@@H]([C@]1(CCC[CH2+:11])[O-])C)C.CC[O-:21] 10,11=10,20;20,21=21
4755

---

[H:28][C:11]1([C:9](=[O:10])[C@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('13\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@H]1C(=O)CC[C@:10]2([C@@:11]1(CCCC2)[O-])C>>[H:20][C@:10]1(CCCC[C@@+:11]([C@H](C(=O)CC1)C)[O-])C.CC[O-:21] 10,11=10,20;20,21=21
4755

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].C[C@H]1[C:21](=[O:20])[CH2:22][CH2:23][C@]2([C@@]1(CCCC2)O)C>>CC[O:10][O:20][C:21](=[CH2:22])[C@H](C)[C@]1(CCCC[C@@]1(C)[CH2-:23])O 10=20;20,21=21,22;22,23=23
4758

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1C[C@@]2(CCCC[C@@]2([C@H]([C:21]1=[O:20])C)O)C.CC[O-:10]>>[H-:23].CC[O:10][O:20][C:21]1=[CH:22]C[C@@]2(CCCC[C@@]2([C@H]1C)O)C 10=20;20,21=21,22;22,23=23
4758

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:21]1=[C:22](CC[C@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:20][C@H:21]1C(=O)CC[C@]2([C@@]1(CCCC2)O)C>>CC[O:10][CH3:20].C[C@@]12CCCC[C@@]1([C@@H-:21]C(=O)CC2)O 10=20;20,21=21
4758

---

[H:19][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:10038][C:10017]([H:10039])([H:10040])[C:10018]([H:10041])([H:10042])[O-:10005].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10018\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCCC2)O)C)C.CC[O-].CC[O-:10]>>[H:20][O:10]CC.CC[O-].C[C@:21]1=[C:22](CC[C@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C C[CH2:21][O-:20].CC[O-:10].C[C@H]1C(=O)CC[C@]2([C@@]1(CCCC2)O)C>>C[CH2-:21].CC[O:10][O-:20].C[C@H]1C(=O)CC[C@]2([C@@]1(CCCC2)O)C 10=20;20,21=21
4759

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@@H:20]1C(=O)CC[C@]2([C@@:21]1(CCCC2)[O-:10])C>>CCO.C[C@H:20]1C(=O)CC[C@@]2(CCCC[C@@-:21]2[O:10]1)C 10=20;20,21=21
4761

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@@H]1[C:20](=O)[CH2:21]C[C@]2([C@@]1(CCCC2)[O-:10])C>>CCO.C[C@@H]1[C:20](=O)[O:10][C@@]12CCCC[C@@]2(C)C[CH2-:21] 10=20;20,21=21
4761

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '38\tsigma\t18\t2; 13\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@:23]2([C@@:22]1(CCC(=O)[C@H]2C)C)[O-:10].CCO>>[H:20][O:10][C@-:23]1CCC[CH:21]=[C@:22](CCC(=O)[C@H]1C)C.CCO 10=20;20,21=21,22;22,23=23
4761

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t5\t2; 14\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(C(=O)CC[C@:23]2([C@@:22]1(CCCC2)[O-:10])C)C.CCO>>[H:20][O:10][C@@:22]1=[C@@:21](C(=O)CC[C@@-:23](CCCC1)C)C.CCO 10=20;20,21=21,22;22,23=23
4761

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C.CCO>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2[CH2-:21])C.CCO 10=20;20,21=21
4761

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '32\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCC[C@@]2([C@]1([C@@H](C(=O)CC2)C)[O-:10])C.CCO>>[H:20][O:10][C@]12[CH-:21]CCC[C@]1(CCC(=O)[C@H]2C)C.CCO 10=20;20,21=21
4761

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tpi\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][O:21]CC.C[C@@H]1[C:11](=[O:10])CC[C@]2([C@@]1(CCCC2)[O-])C>>[H:20][O:10][C+:11]1CC[C@@]2(CCCC[C@@]2([C@@H]1C)[O-])C.CC[O-:21] 10,11=10,20;20,21=21
4761

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('13\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)C[CH2:11][C@:10]2([C@@]1(CCCC2)[O-])C>>[H:20][C@:10]1(CCCC[C@@]1([C@H](C)C(=O)C[CH2+:11])[O-])C.CC[O-:21] 10,11=10,20;20,21=21
4761

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tsigma\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@]2([C@@:10]1([CH2:11]CCC2)[O-])C>>[H:20][C@:10]1([C@@H](C(=O)CC[C@]1(C)CCC[CH2+:11])C)[O-].CC[O-:21] 10,11=10,20;20,21=21
4761

---

[H:28][C:11]1([C:9](=[O:10])[C@@:5]([C@:14]2([C:15]([C:16]([C:17]([C:18]([C@:13]2([C:12]1([H:30])[H:31])[C:19]([H:40])([H:41])[H:42])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[O-:1])([H:8])[C:4]([H:25])([H:26])[H:27])[H:29].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('20\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)[O:21][H:20].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-])C>>[H:10][H:20].C[CH+:11][O-:21].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-])C 10,11=10,20;20,21=21
4761

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t13\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@:23]2([C@@:22]1(CCC(=O)[C@H]2C)C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]1[C@-:23](CCC[CH:21]=[C@:22](CCC1=O)C)O 10=20;20,21=21,22;22,23=23
4764

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 9\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(C(=O)CC[C@:23]2([C@@:22]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@-:23]1CCCC[C@@:22](=[C@@:21](C(=O)CC1)C)O 10=20;20,21=21,22;22,23=23
4764

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('25\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1CC[C@]2(CC[C:22](=[O:23])[C@@:21]([C@]2(C1)O)([H:20])C)C.CC[O-]>>[H:10][H:20].CC[O-].C[C@@:21]1=[C:22](CC[C@]2([C@@]1(C[CH+:11]CC2)O)C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4764

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('35\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCCC2)O)C)[H:20].CC[O-]>>[H:20][H:10].CC[O-].C[C@@]12CCCC[C@@]1([C@@:21](=[C:22](CC2)[O-:23])[CH2+:11])O 10,11=10,20;20,21=21,22;22,23=23
4764

---

[H:19][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:21])[H:22])[C:15]([H:32])([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[O:14][H:31])([H:4])[C:16]([H:35])([H:36])[H:37])[H:20].[H:38][C:17]([H:39])([H:40])[C:18]([H:41])([H:42])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('38\tsigma\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCCC2)O)C)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:21]1=[C:22](CC[C@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCCC2)O)C)C>>[H:20][H:10].C[C@@:21]1=[C:22](CC[C@]2([C@@]1(CCCC2)O)C)[O-:23].[CH2+:11]C[O-] 10,11=10,20;20,21=21,22;22,23=23
4764

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C CC[O-:10].CCOC(=O)C[C:21](=[O:20])C>>CCOC(=O)C[C-:21](C)[O:20][O:10]CC 10=20;20,21=21
4767

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][CH2:21][O-:10].CCOC(=O)CC(=O)C>>CCOC(=O)CC(=O)C.[CH3:20][O:10][CH2-:21] 10=20;20,21=21
4767

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '26\tsigma\t13\t2; 12\tsigma\t23\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].CCOC(=O)CC(=O)C>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].CCOC(=O)CC(=O)C 10=20;20,21=21,22;22,23=23
4767

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])O[CH2:10][CH3:11].CC[O-]>>[H:20][CH2:10]O[C:22](=[CH:21]C(=O)C)[O-:23].[CH3+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4767

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[CH3:10][CH2:11][O-]>>[H:20][CH3:10].CCO[C:22](=[CH:21]C(=O)C)[O-:23].[CH2+:11][O-] 10,11=10,20;20,21=21,22;22,23=23
4767

---

[H:10015][C:10008]([H:10016])([H:10017])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10014])[C:10001](=[O:10002])[O:10009][C:10010]([H:10018])([H:10019])[C:10011]([H:10020])([H:10021])[H:10022].[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)CC(=O)C>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-].CCO[C:11](=[O:10])[CH2:12][C:13](=O)C>>[H:20][O:10][C:11](=[CH2:12])OCC.CC[O-].CCO[C:22](=[CH:21]C(=O)C)[O-:23].C[C+:13]=O 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4769

---

[H:20][C:11]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:14])[C:6](=[O:7])[O:8][C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[H:19].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.C[CH2:10][O-:11]>>[H:20][CH2:10]C.CCOC(=O)[CH:21]=[C:22](C)[O-:23].[O:11] 10,11=10,20;20,21=21,22;22,23=23
4770

---

[H:20][C:11]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:14])[C:6](=[O:7])[O:8][C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[H:19].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('20\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11][C:22](=[O:23])[CH:21]([H:20])C(=O)OCC.CC[O-]>>[H:10][H:20].CC[O-].CCOC(=O)[CH:21]=[C:22]([CH2+:11])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4775

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](/[O-:9])\[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19])/[C:11](=[O:12])[C:13]([H:23])([H:24])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t30\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCO[C:11](=[O:12])[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])C(=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-H [H:21][C:20]1=CC(=O)CCC1.CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12]>>[H-:21].CCO[C:11](=[O:12])[CH:10]([C:20]1=CC(=O)CCC1)C(=O)C 10,11=10,20;12=11;20,21=21
4777

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](/[O-:9])\[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19])/[C:11](=[O:12])[C:13]([H:23])([H:24])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '31\tsigma\t3\t2; 4\tsigma\t30\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCO[C:11](=[O:12])[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])C(=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:23][C:22]1=[C:21](C(=O)CCC1)[H:20].CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12]>>[H-:23].[H:20][CH:10](C(=O)C)[C:11](=[O:12])OCC.C1C[C:22]#[C:21]C(=O)C1 10,11=10,20;12=11;20,21=21,22;22,23=23
4777

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](/[O-:9])\[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19])/[C:11](=[O:12])[C:13]([H:23])([H:24])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('12\tsp2\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCO[C:11](=[O:12])[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])C(=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π^*_C=C > π^*_C=O CCO/C(=C/C(=[O:10])C)/[O-].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCO/C(=C/C(=[O+:10][CH:20]1CCC[C:22](=[CH:21]1)[O-:23])C)/[O-] 10=20;20,21=21,22;22,23=23
4777

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](/[O-:9])\[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19])/[C:11](=[O:12])[C:13]([H:23])([H:24])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCO[C:11](=[O:12])[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])C(=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π^*_C=C > π^*_C=O CCO/C(=C/C(=O)C)/[O-:10].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCO/C(=C/C(=O)C)/[O:10][CH:20]1CCC[C:22](=[CH:21]1)[O-:23] 10=20;20,21=21,22;22,23=23
4777

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](/[O-:9])\[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19])/[C:11](=[O:12])[C:13]([H:23])([H:24])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t5\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCO[C:11](=[O:12])[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])C(=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_H-C > π^*_C=C > π^*_C=O [H:10][CH2:11]CO/C(=C/C(=O)C)/[O-].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>[H:10][CH:20]1CCC[C:22](=[CH:21]1)[O-:23].CC(=O)/C=C(\[O-])/OC[CH2+:11] 10,11=10,20;20,21=21,22;22,23=23
4777

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH3:21][CH2:20]O.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[CH3-:21].CCOC(=O)[C@H]([C@H]1CCC[C:11](=[O:12])[CH:10]1[CH2:20]O)C(=O)C 10,11=10,20;12=11;20,21=21
4780

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '4\tsigma\t23\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20](C)O.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H-:21].CCOC(=O)[C@H]([C@H]1CCC[C:11](=[O:12])[CH:10]1[CH:20](C)O)C(=O)C 10,11=10,20;12=11;20,21=21
4780

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '12\tpi\t11\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C CCO.CCO[C:21](=[O:20])[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>CCO.CCO[C-:21]1[C@H]([C@H]2CCC[C:11](=[O:12])[CH:10]2[O:20]1)C(=O)C 10,11=10,20;12=11;20,21=21
4780

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '12\tpi\t11\t2; 13\tsigma\t20\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_C-C CCO.CCO[C:21](=[O:20])[C@H:22]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])[C:23](=O)C>>CCO.CCO[C:21]1=[C@H:22][C@H]2CCC[C:11](=[O:12])[CH:10]2[O:20]1.C[C-:23]=O 10,11=10,20;12=11;20,21=21,22;22,23=23
4780

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '20\tsigma\t22\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCO.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])[C:20](=O)[CH3:21]>>[CH3-:21].CCO.CCOC(=O)[C@@H]1[C@H]2CCC[C:11](=[O:12])[CH:10]2[C:20]1=O 10,11=10,20;12=11;20,21=21
4780

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('10\tsigma\t9\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]CC.C[CH2:11][O:10]C(=O)[C@H]([C@H]1CCCC(=C1)[O-])C(=O)C>>[H:20][O:10]C(=O)[C@H]([C@H]1CCCC(=C1)[O-])C(=O)C.C[CH2+:11].CC[O-:21] 10,11=10,20;20,21=21
4780

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('12\tpi\t11\t2; 13\tsigma\t20\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O:21]CC.CCO[C:11](=[O:10])[C@H:12]([C@H]1CCCC(=C1)[O-])[C:13](=O)C>>[H:20][O:10][C:11](=[C@H:12][C@H]1CCCC(=C1)[O-])OCC.CC[O-:21].C[C+:13]=O 10,11=10,20;12,13=11,12;20,21=21
4780

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('18\tsigma\t17\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@H]1[CH2:11][CH2:10]CC(=C1)[O-])C(=O)C>>[H:20][CH2:10]CC(=C[C@H]([CH2+:11])[C@H](C(=O)C)C(=O)OCC)[O-].CC[O-:21] 10,11=10,20;20,21=21
4780

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:10025][C:10005]([H:10026])([H:10027])[C:10004]([H:10023])([H:10024])[O:10008][H:10007].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('10007\tsigma\t10008\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCO.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CCO.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-O > σ^*_H-O [H:10][O:11]CC.[H:20][O:21]CC.CCOC(=O)[C@H]([C@H]1CCCC(=C1)[O-])C(=O)C>>[H:10][H:20].CC[O-:21].CC[O+:11].CCOC(=O)[C@H]([C@H]1CCCC(=C1)[O-])C(=O)C 10,11=10,20;20,21=21
4782

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '15\tsigma\t13\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCO.CCOC(=O)[C@@H:21]([C@H:20]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>CCO.CCOC(=O)[C@@H-:21]C(=O)C.C1C[C@H:20]=[CH:10][C:11](=[O:12])C1 10,11=10,20;12=11;20,21=21
4783

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '33\tsigma\t17\t2; 15\tsigma\t13\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C:11](=[CH:10][C@H:22]1[C@@H:23](C(=O)C)C(=O)OCC)[O-:12].CCO>>[H:20][CH:10]1[C@@H:22]=[CH:21]CC[C:11]1=[O:12].CCO.CCOC(=O)[C@@H-:23]C(=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
4783

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '14\tsigma\t13\t2; 15\tsigma\t17\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][C@:21]([C@H:22]1[CH2:23]CC[C:11](=[CH:10]1)[O-:12])(C(=O)C)C(=O)OCC.CCO>>[H:20][CH:10]([C@@H:22]=[C@@:21](C(=O)C)C(=O)OCC)[C:11](=[O:12])CC[CH2-:23].CCO 10,11=10,20;12=11;20,21=21,22;22,23=23
4783

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '37\tsigma\t19\t2; 18\tsigma\t35\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:23][CH:22]1C[C@@H]([CH:10]=[C:11]([CH:21]1[H:20])[O-:12])[C@@H](C(=O)C)C(=O)OCC.CCO>>[H-:23].[H:20][CH:10]1[C@H](C[CH:22]=[CH:21][C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CCO 10,11=10,20;12=11;20,21=21,22;22,23=23
4783

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('19\tsigma\t18\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@H]1C[CH2:11][CH2:10]C(=C1)[O-])C(=O)C>>[H:20][CH2:10]C(=C[C@H](C[CH2+:11])[C@@H](C(=O)C)C(=O)OCC)[O-].CC[O-:21] 10,11=10,20;20,21=21
4783

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('21\tsp2\tNone\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@H]1CCCC(=C1)[O-])C(=[O:10])C>>[H:20][O+:10]=C(C)[C@H]([C@H]1CCCC(=C1)[O-])C(=O)OCC.CC[O-:21] 10=20;20,21=21
4783

---

[H:10039][C:10002]1=[C:10003]([C:10019]([C:10018]([C:10017]([C@:10015]1([H:10016])[C@@:10013]([H:10014])([C:10020](=[O:10021])[C:10022]([H:10040])([H:10041])[H:10042])[C:10011](=[O:10012])[O:10010][C:10009]([H:10031])([H:10032])[C:10006]([H:10028])([H:10029])[H:10030])([H:10033])[H:10034])([H:10035])[H:10036])([H:10037])[H:10038])[O-:10001].[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10037\tsigma\t10019\t2; 10003\tpi\t10002\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@H]1CCCC(=C1)[O-])C(=O)C.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21].CCOC(=O)[C@@H]([C@H]1CCCC(=C1)[O-])C(=O)C 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=C [H:20][CH:21]1CC[C@@H]([CH:23]=[C:22]1[O-])[C@@H](C(=O)C)C(=O)OCC.CCO.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CCO.CCOC(=O)[C@@H]([C@H]1CC[CH:21]=[C:22]([CH-:23]1)[O-])C(=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
4784

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH3:20][CH2:21]O.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[O:12])[CH:10]1[CH3:20])C(=O)C.[CH2-:21]O 10,11=10,20;12=11;20,21=21
4786

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '16\tsigma\t15\t2; 13\tsigma\t14\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][C@:21]1(CCC[C:11](=[CH:10]1)[O-:12])[C@:22]([H:23])(C(=O)C)C(=O)OCC.CCO>>[H-:23].[H:20][CH:10]1[C@:21](=[C@:22](C(=O)C)C(=O)OCC)CCC[C:11]1=[O:12].CCO 10,11=10,20;12=11;20,21=21,22;22,23=23
4786

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '37\tsigma\t19\t2; 18\tsigma\t35\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:23][CH:22]1C[C@H]([CH:10]=[C:11]([CH:21]1[H:20])[O-:12])[C@H](C(=O)C)C(=O)OCC.CCO>>[H-:23].[H:20][CH:10]1[C@@H](C[CH:22]=[CH:21][C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CCO 10,11=10,20;12=11;20,21=21,22;22,23=23
4786

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '20\tpi\t21\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=O CCO.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])[C:20](=[O:21])C>>CCO.CCOC(=O)[C@@H]1[C@@H]2CCC[C:11](=[O:12])[CH:10]2[C:20]1(C)[O-:21] 10,11=10,20;12=11;20,21=21
4786

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '14\tsigma\t13\t2; 20\tsigma\t22\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][C@@:21]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])([C:22](=O)[CH3:23])C(=O)OCC.CCO>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@:21](=[C:22]=O)C(=O)OCC.[CH3-:23].CCO 10,11=10,20;12=11;20,21=21,22;22,23=23
4786

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('6\tsigma\t9\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.[CH3:10][CH2:11]OC(=O)[C@H]([C@@H]1CCCC(=C1)[O-])C(=O)C>>[H:20][CH3:10].CC[O-:21].CC(=O)[C@@H]([C@@H]1CCCC(=C1)[O-])C(=O)O[CH2+:11] 10,11=10,20;20,21=21
4786

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('14\tsigma\t13\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][C@@:11]([C@@H]1CCCC(=C1)[O-])(C(=O)C)C(=O)OCC.[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].CCOC(=O)[C@+:11]([C@@H]1CCCC(=C1)[O-])C(=O)C 10,11=10,20;20,21=21
4786

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('19\tsigma\t18\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1C[CH2:11][CH2:10]C(=C1)[O-])C(=O)C>>[H:20][CH2:10]C(=C[C@@H](C[CH2+:11])[C@H](C(=O)C)C(=O)OCC)[O-].CC[O-:21] 10,11=10,20;20,21=21
4786

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C+:11]1[O-])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;20,21=21
4786

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:10025][C:10005]([H:10026])([H:10027])[C:10004]([H:10023])([H:10024])[O:10008][H:10007].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('10007\tsigma\t10008\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCO.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CCO.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-O > σ^*_H-O [H:10][O:11]CC.[H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1CCCC(=C1)[O-])C(=O)C>>[H:10][H:20].CC[O-:21].CC[O+:11].CCOC(=O)[C@H]([C@@H]1CCCC(=C1)[O-])C(=O)C 10,11=10,20;20,21=21
4788

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '31\tsigma\t9\t2; 6\tsigma\t28\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])OC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.CCO>>[H-:23].[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)O[CH:21]=[CH2:22].CCO 10,11=10,20;12=11;20,21=21,22;22,23=23
4789

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O CCO.C[CH2:20][O:21]C(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>C[CH2:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)[O-:21].CCO 10,11=10,20;12=11;20,21=21
4789

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '14\tsigma\t13\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][C@:21]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])(C(=O)C)C(=O)OCC.CCO>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@-:21](C(=O)C)C(=O)OCC.CCO 10,11=10,20;12=11;20,21=21
4789

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '35\tsigma\t18\t2; 17\tsigma\t33\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][CH:21]1C[C:11](=[CH:10][C@@H]([CH:22]1[H:23])[C@@H](C(=O)C)C(=O)OCC)[O-:12].CCO>>[H-:23].[H:20][CH:10]1[C@@H]([CH:22]=[CH:21]C[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CCO 10,11=10,20;12=11;20,21=21,22;22,23=23
4789

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('9\tsigma\t10\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-O > σ^*_H-O [H:20][O:21]CC.C[CH2:10][O:11]C(=O)[C@@H]([C@@H]1CCCC(=C1)[O-])C(=O)C>>[H:20][CH2:10]C.CC[O-:21].CC(=O)[C@H]([C@@H]1CCCC(=C1)[O-])C(=O)[O+:11] 10,11=10,20;20,21=21
4789

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('15\tsigma\t13\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H:11]([C@@H:10]1CCCC(=C1)[O-])C(=O)C>>[H][C@@:10]1(CCCC(=C1)[O-])[H:20].CC[O-:21].CCOC(=O)[C@@H+:11]C(=O)C 10,11=10,20;20,21=21
4789

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('3\tpi\t2\t2; 15\tsigma\t13\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H:13]([C@@H:12]1CCC[C:10](=[CH:11]1)[O-])C(=O)C>>[H:20][C:10]1(CCC[C@@H:12]=[CH:11]1)[O-].CC[O-:21].CCOC(=O)[C@@H+:13]C(=O)C 10,11=10,20;12,13=11,12;20,21=21
4789

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('18\tsigma\t17\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1[CH2:11][CH2:10]CC(=C1)[O-])C(=O)C>>[H:20][CH2:10]CC(=C[C@@H]([CH2+:11])[C@@H](C(=O)C)C(=O)OCC)[O-].CC[O-:21] 10,11=10,20;20,21=21
4789

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 19\tsigma\t37\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][CH:12]1CC[C@H]([CH:10]=[C:11]1[O-])[C@@H](C(=O)C)C(=O)OCC.[H:20][O:21]CC>>[H+:13].[H:20][CH:10]1[C@@H](CC[CH:12]=[C:11]1[O-])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4789

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('21\tpi\t20\t2; 22\tsigma\t40\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH2:12][C:11](=[O:10])[C@H]([C@@H]1CCCC(=C1)[O-])C(=O)OCC.[H:20][O:21]CC>>[H+:13].[H:20][O:10][C:11](=[CH2:12])[C@H]([C@@H]1CCCC(=C1)[O-])C(=O)OCC.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4789

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('33\tsigma\t17\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CCC(=C[C@@H]1[C@@H](C(=O)C)C(=O)OCC)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].CCOC(=O)[C@@H]([C@H]1C=C(CC[CH+:11]1)[O-])C(=O)C 10,11=10,20;20,21=21
4789

---

[H:10039][C:10002]1=[C:10003]([C:10019]([C:10018]([C:10017]([C@@:10015]1([H:10016])[C@@:10013]([H:10014])([C:10020](=[O:10021])[C:10022]([H:10040])([H:10041])[H:10042])[C:10011](=[O:10012])[O:10010][C:10009]([H:10031])([H:10032])[C:10006]([H:10028])([H:10029])[H:10030])([H:10033])[H:10034])([H:10035])[H:10036])([H:10037])[H:10038])[O-:10001].[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10003\tpi\t10002\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCCC(=C1)[O-])C(=O)C.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21].CCOC(=O)[C@@H]([C@@H]1CCCC(=C1)[O-])C(=O)C 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C CCO.CCOC(=O)[C@@H]([C@@H]1CCC[C:20](=[CH:21]1)[O-])C(=O)C.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>CCO.CCOC(=O)[C@@H]([C@@H]1CCC[C:20]([CH-:21]1)([CH:10]2[C@@H](CCC[C:11]2=[O:12])[C@@H](C(=O)C)C(=O)OCC)[O-])C(=O)C 10,11=10,20;12=11;20,21=21
4790

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](\[C:13]([H:23])([H:24])[H:25])/[O-:9])/[C:11](=[O:12])[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '32\tsigma\t16\t2; 14\tsigma\t15\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C=CC1=O.CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12]>>[H:20][CH:10]([C:11](=[O:12])C)C(=O)OCC.[CH2-:23]C=CC(=O)[CH:21]=[CH2:22] 10,11=10,20;12=11;20,21=21,22;22,23=23
4792

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](\[C:13]([H:23])([H:24])[H:25])/[O-:9])/[C:11](=[O:12])[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '20\tsigma\t6\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C [H:20][CH:21](C)OC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1CC=CC(=O)C1>>[H:20][CH:10]([C:11](=[O:12])C)C(=O)O[CH-:21]C.C1CC=CC(=O)C1 10,11=10,20;12=11;20,21=21
4792

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](\[C:13]([H:23])([H:24])[H:25])/[O-:9])/[C:11](=[O:12])[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t22\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π^*_C=C > π^*_C=O [H:11]/[C:10](=C(\C)/[O-])/C(=O)OCC.C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>[H+:11].CCOC(=O)/[C:10](=C(/C)\[O-])/[CH:20]1CCC[C:22](=[CH:21]1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4792

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](\[C:13]([H:23])([H:24])[H:25])/[O-:9])/[C:11](=[O:12])[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t13\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=O CCOC(=O)/C=[C:10](/[CH3:11])\[O-].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>[CH3+:11].CCOC(=O)/C=[C:10](\[CH:20]1CCC[C:22](=[CH:21]1)[O-:23])/[O-] 10,11=10,20;20,21=21,22;22,23=23
4792

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](\[C:13]([H:23])([H:24])[H:25])/[O-:9])/[C:11](=[O:12])[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t15\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=O CCOC(=O)/C=C(/C)\[O-].[CH2:10]1[CH2:11][CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)/C=C(/C)\[O-].[CH2+:11][CH:20]1[CH2:10]C[C:22](=[CH:21]1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4792

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](\[C:13]([H:23])([H:24])[H:25])/[O-:9])/[C:11](=[O:12])[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t14\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=O CCOC(=O)/C=C(/C)\[O-].[CH2:11]1[CH2:10][CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)/C=C(/C)\[O-].[CH2:10]=[CH:20][CH:21]=[C:22](C[CH2+:11])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4792

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:10022]/[C:10007](=[C:10008](\[C:10013]([H:10023])([H:10024])[H:10025])/[O-:10009])/[C:10011](=[O:10012])[O:10010][C:10006]([H:10020])([H:10021])[C:10005]([H:10017])([H:10018])[H:10019].[H:22]/[C:7](=[C:8](\[C:13]([H:23])([H:24])[H:25])/[O-:9])/[C:11](=[O:12])[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10012\tpi\t10011\t2; 10007\tpi\t10008\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCOC(=O)/C=C(/C)\[O-].CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)/C=C(/C)\[O-].CCOC(=O)[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_O=C > π^*_C=C CCO[C:21](=[O:20])/[CH:22]=[C:23](/C)\[O-].CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1CC=CC(=O)C1>>CCO[C:21](=[CH:22][C-:23](C)[O-])[O:20][CH:10]([C:11](=[O:12])C)C(=O)OCC.C1CC=CC(=O)C1 10,11=10,20;12=11;20,21=21,22;22,23=23
4793

---

[H:10031][C:10003]1=[C:10004]([C:10015]([C:10014]([C:10016]([C:10001]1=[O:10002])([H:10032])[H:10033])([H:10026])[H:10027])([H:10028])[H:10029])[H:10030].[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](\[C:13]([H:23])([H:24])[H:25])/[O-:9])/[C:11](=[O:12])[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10003\tpi\t10004\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1CC=CC(=O)C1.C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[C:11](=[O:12])C.C1CC=CC(=O)C1 10,11=10,20;12=11;20,21=21,22;22,23=23
π_C=C > π^*_C=C > π^*_C=O CCOC(=O)/C=C(/C)\[O-].C1C[CH:11]=[CH:10]C(=O)C1.C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)/C=C(/C)\[O-].C1C[CH+:11][CH:10](C(=O)C1)[CH:20]2CCC[C:22](=[CH:21]2)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4794

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_O-H [H:21][O:20]CC.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H-:21].CC[O:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC 10,11=10,20;12=11;20,21=21
4795

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '12\tpi\t11\t2; 13\tsigma\t15\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_C-C CCO.CCO[C:21](=[O:20])[C@H:22]([C@H:23]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>CCO.CCO[C:21](=[C@@H:22]C(=O)C)[O:20][CH:10]1[C@@H-:23]CCC[C:11]1=[O:12] 10,11=10,20;12=11;20,21=21,22;22,23=23
4795

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '21\tpi\t20\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C CCO.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])[C:21](=[O:20])C>>CCO.CCOC(=O)[C@@H]1[C@H]2CCC[C:11](=[O:12])[CH:10]2[O:20][C-:21]1C 10,11=10,20;12=11;20,21=21
4795

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('13\tsigma\t20\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H:10]([C@H]1CCCC(=C1)[O-])[C:11](=O)C>>[H][C@:10]([H:20])([C@H]1CCCC(=C1)[O-])C(=O)OCC.CC[O-:21].C[C+:11]=O 10,11=10,20;20,21=21
4795

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('21\tpi\t20\t2; 22\tsigma\t40\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH2:12][C:11](=[O:10])[C@@H]([C@H]1CCCC(=C1)[O-])C(=O)OCC.[H:20][O:21]CC>>[H+:13].[H:20][O:10][C:11](=[CH2:12])[C@@H]([C@H]1CCCC(=C1)[O-])C(=O)OCC.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4795

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('39\tsigma\t2\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=C(CCC[C@@H]1[C@H](C(=O)C)C(=O)OCC)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].CCOC(=O)[C@H]([C@H]1CCCC(=[C+:11]1)[O-])C(=O)C 10,11=10,20;20,21=21
4795

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH3:21][CH2:20]O.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[CH3-:21].CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[O:12])[CH:10]1[CH2:20]O)C(=O)C 10,11=10,20;12=11;20,21=21
4798

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '33\tsigma\t17\t2; 15\tsigma\t16\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CC[C:11](=[CH:10][C@@:22]1([H:23])[C@@H](C(=O)C)C(=O)OCC)[O-:12].CCO>>[H-:23].[H:20][CH:10]1[C:11](=[O:12])CC[CH:21]=[C@@:22]1[C@@H](C(=O)C)C(=O)OCC.CCO 10,11=10,20;12=11;20,21=21,22;22,23=23
4798

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '19\tsigma\t37\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20]1CC[C@@H]([CH:10]=[C:11]1[O-:12])[C@@H](C(=O)C)C(=O)OCC.CCO>>[H-:21].CCO.CCOC(=O)[C@@H]([C@H]1CC[CH:20]2[CH:10]1[C:11]2=[O:12])C(=O)C 10,11=10,20;12=11;20,21=21
4798

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '22\tsigma\t40\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20]C(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)OCC.CCO>>[H-:21].CCO.CCOC(=O)[C@H]1[C@H]2CCC[C:11](=[O:12])[CH:10]2[CH2:20]C1=O 10,11=10,20;12=11;20,21=21
4798

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '33\tsigma\t17\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21]1CC[C:11](=[CH:10][C@H]1[C@@H](C(=O)C)C(=O)OCC)[O-:12].CCO>>[H:20][CH:10]1[C@H]([CH-:21]CC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CCO 10,11=10,20;12=11;20,21=21
4798

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('4\tsigma\t5\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][CH2:10][CH3:11].CCOC(=O)[C@@H]([C@H]1CCCC(=C1)[O-])C(=O)C>>[H:20][CH2:10][O-:21].[CH3+:11].CCOC(=O)[C@@H]([C@H]1CCCC(=C1)[O-])C(=O)C 10,11=10,20;20,21=21
4798

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('21\tpi\t20\t2; 13\tsigma\t15\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H:12]([C@H:13]1CCCC(=C1)[O-])[C:11](=[O:10])C>>[H:20][O:10][C:11](=[C@H:12]C(=O)OCC)C.CC[O-:21].C1C[C@H+:13]C=C(C1)[O-] 10,11=10,20;12,13=11,12;20,21=21
4798

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('16\tsigma\t15\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][C@@:11]1(CCCC(=C1)[O-])[C@@H](C(=O)C)C(=O)OCC.[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].CCOC(=O)[C@@H]([C@+:11]1CCCC(=C1)[O-])C(=O)C 10,11=10,20;20,21=21
4798

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '11\tsigma\t13\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCO.CCO[C:20](=O)[C@H:21]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>CCO.CCO[C:20](=O)[CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H-:21]C(=O)C 10,11=10,20;12=11;20,21=21
4801

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '35\tsigma\t18\t2; 17\tsigma\t33\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][CH:21]1C[C:11](=[CH:10][C@@H]([CH:22]1[H:23])[C@H](C(=O)C)C(=O)OCC)[O-:12].CCO>>[H-:23].[H:20][CH:10]1[C@@H]([CH:22]=[CH:21]C[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CCO 10,11=10,20;12=11;20,21=21,22;22,23=23
4801

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '18\tsigma\t19\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCO.CCOC(=O)[C@H]([C@@H]1C[CH2:20][CH2:21][C:11](=[CH:10]1)[O-:12])C(=O)C>>CCO.CCOC(=O)[C@H]([C@@H]1C[CH2:20][CH:10]1[C:11](=[O:12])[CH2-:21])C(=O)C 10,11=10,20;12=11;20,21=21
4801

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '40\tsigma\t22\t2; 20\tpi\t21\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)OCC.CCO>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H]([C:22](=[CH2:21])[O-:23])C(=O)OCC.CCO 10,11=10,20;12=11;20,21=21,22;22,23=23
4801

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('12\tpi\t11\t2; 13\tsigma\t14\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][C@@:12]([C@@H]1CCCC(=C1)[O-])(C(=O)C)[C:11](=[O:10])OCC.[H:20][O:21]CC>>[H+:13].[H:20][O:10][C:11](=[C@:12]([C@@H]1CCCC(=C1)[O-])C(=O)C)OCC.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4801

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('21\tpi\t20\t2; 13\tsigma\t14\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][C@@:12]([C@@H]1CCCC(=C1)[O-])([C:11](=[O:10])C)C(=O)OCC.[H:20][O:21]CC>>[H+:13].[H:20][O:10][C:11](=[C@@:12]([C@@H]1CCCC(=C1)[O-])C(=O)OCC)C.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4801

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('3\tsigma\t1\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-O > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1CCC[C:10](=C1)[O-:11])C(=O)C>>[H:20][C:10]1=C[C@@H](CCC1)[C@H](C(=O)C)C(=O)OCC.CC[O-:21].[O:11] 10,11=10,20;20,21=21
4801

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('31\tsigma\t9\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)OC(=O)[C@H]([C@@H]1CCCC(=C1)[O-])C(=O)C.[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C[CH+:11]OC(=O)[C@H]([C@@H]1CCCC(=C1)[O-])C(=O)C 10,11=10,20;20,21=21
4801

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '9\tsigma\t6\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCO.[CH3:21][CH2:20]OC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[CH3-:21].CCO.CC(=O)[C@@H]1[C@@H]2CCC[C:11](=[O:12])[CH:10]2[CH2:20]OC1=O 10,11=10,20;12=11;20,21=21
4804

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '12\tpi\t11\t2; 13\tsigma\t14\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_C-H [H:23][C@:22]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])(C(=O)C)[C:21](=[O:20])OCC.CCO>>[H-:23].CCO.CCO[C:21]1=[C@@:22]([C@@H]2CCC[C:11](=[O:12])[CH:10]2[O:20]1)C(=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
4804

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('10\tsigma\t11\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]CC.CC[O:10][C:11](=O)[C@@H]([C@@H]1CCCC(=C1)[O-])C(=O)C>>[H:20][O:10]CC.CC[O-:21].CC(=O)[C@@H]([C+:11]=O)[C@@H]1CCCC(=C1)[O-] 10,11=10,20;20,21=21
4804

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('3\tpi\t2\t2; 15\tsigma\t16\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][C@:12]1(CCC[C:10](=[CH:11]1)[O-])[C@@H](C(=O)C)C(=O)OCC.[H:20][O:21]CC>>[H+:13].[H:20][C:10]1(CCC[C@:12](=[CH:11]1)[C@@H](C(=O)C)C(=O)OCC)[O-].CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4804

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('16\tsigma\t15\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][C@:11]1(CCCC(=C1)[O-])[C@@H](C(=O)C)C(=O)OCC.[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].CCOC(=O)[C@@H]([C@@+:11]1CCCC(=C1)[O-])C(=O)C 10,11=10,20;20,21=21
4804

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('18\tsigma\t19\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1C[CH2:10][CH2:11]C(=C1)[O-])C(=O)C>>[H:20][CH2:10]C[C@H](C=C([CH2+:11])[O-])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;20,21=21
4804

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C+:11]1[O-])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;20,21=21
4804

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('31\tsigma\t9\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)OC(=O)[C@@H]([C@@H]1CCCC(=C1)[O-])C(=O)C.[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C[CH+:11]OC(=O)[C@@H]([C@@H]1CCCC(=C1)[O-])C(=O)C 10,11=10,20;20,21=21
4804

---

[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('35\tsigma\t18\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1C[C@H](C=C(C1)[O-])[C@@H](C(=O)C)C(=O)OCC.[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].CCOC(=O)[C@@H]([C@@H]1C[CH+:11]CC(=C1)[O-])C(=O)C 10,11=10,20;20,21=21
4804

---

[H:10039][C:10002]1=[C:10003]([C:10019]([C:10018]([C:10017]([C@@:10015]1([H:10016])[C@@:10013]([H:10014])([C:10020](=[O:10021])[C:10022]([H:10040])([H:10041])[H:10042])[C:10011](=[O:10012])[O:10010][C:10009]([H:10031])([H:10032])[C:10006]([H:10028])([H:10029])[H:10030])([H:10033])[H:10034])([H:10035])[H:10036])([H:10037])[H:10038])[O-:10001].[H:39][C:2]1=[C:3]([C:19]([C:18]([C:17]([C@@:15]1([H:16])[C@@:13]([H:14])([C:20](=[O:21])[C:22]([H:40])([H:41])[H:42])[C:11](=[O:12])[O:10][C:9]([H:31])([H:32])[C:6]([H:28])([H:29])[H:30])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[O-:1].[H:25][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10037\tsigma\t10019\t2; 10003\tpi\t10002\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCOC(=O)[C@@H]([C@@H]1CCCC(=C1)[O-])C(=O)C.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CC[O-:21].CCOC(=O)[C@@H]([C@@H]1CCCC(=C1)[O-])C(=O)C 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=C [H:20][CH:21]1CC[C@H]([CH:23]=[C:22]1[O-])[C@@H](C(=O)C)C(=O)OCC.CCO.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CCO.CCOC(=O)[C@@H]([C@@H]1CC[CH:21]=[C:22]([CH-:23]1)[O-])C(=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
4805

---

[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5].[H:19][C:10]([H:20])([H:21])[C:9]([H:17])([H:18])[O:8][C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 6\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]([C:22](=O)[O:23]CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[O-:23].CCOC(=O)[CH:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
4807

---

[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5].[H:19][C:10]([H:20])([H:21])[C:9]([H:17])([H:18])[O:8][C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC[O-:10].CC[O:20][C:21](=O)CC(=O)OCC>>CCOC(=O)C[C-:21]=O.CC[O:10][O:20]CC 10=20;20,21=21
4807

---

[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5].[H:19][C:10]([H:20])([H:21])[C:9]([H:17])([H:18])[O:8][C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]COC(=O)CC(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)CC(=O)OC[CH2-:21] 10=20;20,21=21
4807

---

[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5].[H:19][C:10]([H:20])([H:21])[C:9]([H:17])([H:18])[O:8][C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)OCC)[C:22](=[O:23])[O:10][CH2:11]C.CC[O-]>>[H:20][O:10][C:22](=[CH:21]C(=O)OCC)[O-:23].C[CH2+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4807

---

[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5].[H:10019][C:10010]([H:10020])([H:10021])[C:10009]([H:10017])([H:10018])[O:10008][C:10006](=[O:10007])[C:10003]([H:10004])([H:10016])[C:10001](=[O:10002])[O:10011][C:10012]([H:10022])([H:10023])[C:10013]([H:10024])([H:10025])[H:10026].[H:19][C:10]([H:20])([H:21])[C:9]([H:17])([H:18])[O:8][C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)CC(=O)OCC>>[H:20][O:10]CC.CCOC(=O)CC(=O)OCC.CCO[C:22](=[CH:21]C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)OCC)[C:22](=[O:23])OCC.CC[O-].CCO[C:13](=O)[CH2:12][C:11](=[O:10])OCC>>[H:20][O:10][C:11](=[CH2:12])OCC.CC[O-].CCO[C+:13]=O.CCO[C:22](=[CH:21]C(=O)OCC)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4809

---

[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5].[H:10019][C:10010]([H:10020])([H:10021])[C:10009]([H:10017])([H:10018])[O:10008][C:10006](=[O:10007])[C:10003]([H:10004])([H:10016])[C:10001](=[O:10002])[O:10011][C:10012]([H:10022])([H:10023])[C:10013]([H:10024])([H:10025])[H:10026].[H:19][C:10]([H:20])([H:21])[C:9]([H:17])([H:18])[O:8][C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)CC(=O)OCC>>[H:20][O:10]CC.CCOC(=O)CC(=O)OCC.CCO[C:22](=[CH:21]C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C(=O)OCC)C(=O)OCC.[H:20][CH:21](C(=O)OCC)[C:22](=[O:23])OCC.CC[O-]>>[H:10][H:20].CC[O-].CCO[C:22](=[CH:21]C(=O)OCC)[O-:23].CCOC(=O)[CH+:11]C(=O)OCC 10,11=10,20;20,21=21,22;22,23=23
4809

---

[H:36][C:4](=[C:3]([H:35])[C:1](=[O:2])[O:18][C:17]([H:33])([H:34])[C:16]([H:30])([H:31])[H:32])[H:37].[H:24]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:25])([H:26])[C:15]([H:27])([H:28])[H:29])/[C:11](=[O:12])[O:10][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10\tsigma\t6\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO[C:22](=[O:23])[CH:21]=[CH2:20].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>CCO[C:22](=[CH:21][CH2:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_O-C CCOC(=O)C=C.CCO/[C:11](=[CH:10]/C(=O)[O:20][CH2:21]C)/[O-:12]>>C[CH2-:21].CCOC(=O)C=C.CCO[C:11](=[O:12])[CH:10]1C(=O)[O:20]1 10,11=10,20;12=11;20,21=21
4810

---

[H:36][C:4](=[C:3]([H:35])[C:1](=[O:2])[O:18][C:17]([H:33])([H:34])[C:16]([H:30])([H:31])[H:32])[H:37].[H:24]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:25])([H:26])[C:15]([H:27])([H:28])[H:29])/[C:11](=[O:12])[O:10][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO[C:22](=[O:23])[CH:21]=[CH2:20].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>CCO[C:22](=[CH:21][CH2:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-O CCOC(=O)C=C.CCO/[C:11](=[CH:10]/[C:20](=O)[O:21]CC)/[O-:12]>>CC[O-:21].CCOC(=O)C=C.CCO[C:11](=[O:12])[CH:10]=[C:20]=O 10,11=10,20;12=11;20,21=21
4810

---

[H:36][C:4](=[C:3]([H:35])[C:1](=[O:2])[O:18][C:17]([H:33])([H:34])[C:16]([H:30])([H:31])[H:32])[H:37].[H:24]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:25])([H:26])[C:15]([H:27])([H:28])[H:29])/[C:11](=[O:12])[O:10][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '30\tsigma\t16\t2; 17\tsigma\t18\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO[C:22](=[O:23])[CH:21]=[CH2:20].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>CCO[C:22](=[CH:21][CH2:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23]C(=O)C=C.CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>[H:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC.[CH2:22]=[CH2:21].C=CC(=O)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
4810

---

[H:36][C:4](=[C:3]([H:35])[C:1](=[O:2])[O:18][C:17]([H:33])([H:34])[C:16]([H:30])([H:31])[H:32])[H:37].[H:24]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:25])([H:26])[C:15]([H:27])([H:28])[H:29])/[C:11](=[O:12])[O:10][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '19\tsigma\t5\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO[C:22](=[O:23])[CH:21]=[CH2:20].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>CCO[C:22](=[CH:21][CH2:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C [H:20][CH2:21]COC(=O)/[CH:10]=[C:11](\[O-:12])/OCC.CCOC(=O)C=C>>[H:20][CH:10]([C:11](=[O:12])OCC)C(=O)OC[CH2-:21].CCOC(=O)C=C 10,11=10,20;12=11;20,21=21
4810

---

[H:36][C:4](=[C:3]([H:35])[C:1](=[O:2])[O:18][C:17]([H:33])([H:34])[C:16]([H:30])([H:31])[H:32])[H:37].[H:24]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:25])([H:26])[C:15]([H:27])([H:28])[H:29])/[C:11](=[O:12])[O:10][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t10\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO[C:22](=[O:23])[CH:21]=[CH2:20].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>CCO[C:22](=[CH:21][CH2:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-O > π^*_C=C > π^*_C=O CCO[C:22](=[O:23])[CH:21]=[CH2:20].CCO/C(=C/C(=O)[O:11][CH2:10]C)/[O-]>>C[CH2:10][CH2:20][CH:21]=[C:22]([O-:23])OCC.CCO/C(=C/C(=O)[O+:11])/[O-] 10,11=10,20;20,21=21,22;22,23=23
4810

---

[H:36][C:4](=[C:3]([H:35])[C:1](=[O:2])[O:18][C:17]([H:33])([H:34])[C:16]([H:30])([H:31])[H:32])[H:37].[H:24]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:25])([H:26])[C:15]([H:27])([H:28])[H:29])/[C:11](=[O:12])[O:10][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t22\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO[C:22](=[O:23])[CH:21]=[CH2:20].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>CCO[C:22](=[CH:21][CH2:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π^*_C=C > π^*_C=O [H:11][CH:10](C)OC(=O)/C=C(\[O-])/OCC.CCO[C:22](=[O:23])[CH:21]=[CH2:20]>>[H+:11].CCO[C:22](=[CH:21][CH2:20][CH:10](C)OC(=O)/C=C(\[O-])/OCC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4810

---

[H:36][C:4](=[C:3]([H:35])[C:1](=[O:2])[O:18][C:17]([H:33])([H:34])[C:16]([H:30])([H:31])[H:32])[H:37].[H:24]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:25])([H:26])[C:15]([H:27])([H:28])[H:29])/[C:11](=[O:12])[O:10][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('12\tpi\t11\t2; 10\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO[C:22](=[O:23])[CH:21]=[CH2:20].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>CCO[C:22](=[CH:21][CH2:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_O=C > π^*_C=C > π^*_C=O CCO[C:22](=[O:23])[CH:21]=[CH2:20].CCO/C(=C/[C:11](=[O:10])[O:12]CC)/[O-]>>CCO[C:22](=[CH:21][CH2:20][O:10][C:11](=[O+:12]CC)/C=C(\[O-])/OCC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
4810

---

[H:36][C:4](=[C:3]([H:35])[C:1](=[O:2])[O:18][C:17]([H:33])([H:34])[C:16]([H:30])([H:31])[H:32])[H:37].[H:24]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:25])([H:26])[C:15]([H:27])([H:28])[H:29])/[C:11](=[O:12])[O:10][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t18\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO[C:22](=[O:23])[CH:21]=[CH2:20].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>CCO[C:22](=[CH:21][CH2:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-O > π^*_C=C > π^*_C=O C[CH2:10][O:11][C:22](=[O:23])[CH:21]=[CH2:20].CCO/C(=C/C(=O)OCC)/[O-]>>C[CH2:10][CH2:20][CH:21]=[C:22]([O-:23])[O+:11].CCO/C(=C/C(=O)OCC)/[O-] 10,11=10,20;20,21=21,22;22,23=23
4810

---

[H:36][C:4](=[C:3]([H:35])[C:1](=[O:2])[O:18][C:17]([H:33])([H:34])[C:16]([H:30])([H:31])[H:32])[H:37].[H:24]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:25])([H:26])[C:15]([H:27])([H:28])[H:29])/[C:11](=[O:12])[O:10][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('22\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO[C:22](=[O:23])[CH:21]=[CH2:20].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>CCO[C:22](=[CH:21][CH2:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_H-C > π^*_C=C > π^*_C=O [H:10][CH:11](C)OC(=O)/C=C(\[O-])/OCC.CCO[C:22](=[O:23])[CH:21]=[CH2:20]>>[H:10][CH2:20][CH:21]=[C:22]([O-:23])OCC.CCO/C(=C/C(=O)O[CH+:11]C)/[O-] 10,11=10,20;20,21=21,22;22,23=23
4810

---

[H:36]/[C:2](=[C:3](/[O-:1])\[O:16][C:17]([H:37])([H:38])[C:18]([H:39])([H:40])[H:41])/[C:15]([H:34])([H:35])[C@@:13]([H:14])([C:11](=[O:12])[O:10][C:9]([H:32])([H:33])[C:6]([H:29])([H:30])[H:31])[C:19](=[O:20])[O:21][C:22]([H:42])([H:43])[C:23]([H:44])([H:45])[H:46].[H:26][C:5]([H:27])([H:28])[C:4]([H:24])([H:25])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('4\tsigma\t5\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCO/[C:11](=[CH:10]/C[C@@H](C(=O)OCC)C(=O)OCC)/[O-:12]>>[H:20][CH:10](C[C@@H](C(=O)OCC)C(=O)OCC)[C:11](=[O:12])OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][CH2:10][CH3:11].CCO/C(=C/C[C@@H](C(=O)OCC)C(=O)OCC)/[O-]>>[H:20][CH2:10][O-:21].[CH3+:11].CCO/C(=C/C[C@@H](C(=O)OCC)C(=O)OCC)/[O-] 10,11=10,20;20,21=21
4813

---

[H:36]/[C:2](=[C:3](/[O-:1])\[O:16][C:17]([H:37])([H:38])[C:18]([H:39])([H:40])[H:41])/[C:15]([H:34])([H:35])[C@@:13]([H:14])([C:11](=[O:12])[O:10][C:9]([H:32])([H:33])[C:6]([H:29])([H:30])[H:31])[C:19](=[O:20])[O:21][C:22]([H:42])([H:43])[C:23]([H:44])([H:45])[H:46].[H:26][C:5]([H:27])([H:28])[C:4]([H:24])([H:25])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('3\tpi\t2\t2; 15\tsigma\t34\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCO/[C:11](=[CH:10]/C[C@@H](C(=O)OCC)C(=O)OCC)/[O-:12]>>[H:20][CH:10](C[C@@H](C(=O)OCC)C(=O)OCC)[C:11](=[O:12])OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][CH:12](/[CH:11]=[C:10](\[O-])/OCC)[C@@H](C(=O)OCC)C(=O)OCC.[H:20][O:21]CC>>[H+:13].[H:20][C:10]([CH:11]=[CH:12][C@@H](C(=O)OCC)C(=O)OCC)([O-])OCC.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4813

---

[H:36]/[C:2](=[C:3](/[O-:1])\[O:16][C:17]([H:37])([H:38])[C:18]([H:39])([H:40])[H:41])/[C:15]([H:34])([H:35])[C@:13]([H:14])([C:11](=[O:12])[O:10][C:9]([H:32])([H:33])[C:6]([H:29])([H:30])[H:31])[C:19](=[O:20])[O:21][C:22]([H:42])([H:43])[C:23]([H:44])([H:45])[H:46].[H:26][C:5]([H:27])([H:28])[C:4]([H:24])([H:25])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '4\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCO/[C:11](=[CH:10]/C[C@H](C(=O)OCC)C(=O)OCC)/[O-:12]>>[H:20][CH:10](C[C@H](C(=O)OCC)C(=O)OCC)[C:11](=[O:12])OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O C[CH2:20][OH:21].CCO/[C:11](=[CH:10]/C[C@H](C(=O)OCC)C(=O)OCC)/[O-:12]>>C[CH2:20][CH:10](C[C@H](C(=O)OCC)C(=O)OCC)[C:11](=[O:12])OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
4816

---

[H:36]/[C:2](=[C:3](/[O-:1])\[O:16][C:17]([H:37])([H:38])[C:18]([H:39])([H:40])[H:41])/[C:15]([H:34])([H:35])[C@:13]([H:14])([C:11](=[O:12])[O:10][C:9]([H:32])([H:33])[C:6]([H:29])([H:30])[H:31])[C:19](=[O:20])[O:21][C:22]([H:42])([H:43])[C:23]([H:44])([H:45])[H:46].[H:26][C:5]([H:27])([H:28])[C:4]([H:24])([H:25])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '9\tsigma\t32\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCO/[C:11](=[CH:10]/C[C@H](C(=O)OCC)C(=O)OCC)/[O-:12]>>[H:20][CH:10](C[C@H](C(=O)OCC)C(=O)OCC)[C:11](=[O:12])OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20](C)OC(=O)[C@@H](C/[CH:10]=[C:11](\[O-:12])/OCC)C(=O)OCC.CCO>>[H-:21].CCO.CCO[C:11](=[O:12])[CH:10]1C[C@H](C(=O)O[CH:20]1C)C(=O)OCC 10,11=10,20;12=11;20,21=21
4816

---

[H:36]/[C:2](=[C:3](/[O-:1])\[O:16][C:17]([H:37])([H:38])[C:18]([H:39])([H:40])[H:41])/[C:15]([H:34])([H:35])[C@:13]([H:14])([C:11](=[O:12])[O:10][C:9]([H:32])([H:33])[C:6]([H:29])([H:30])[H:31])[C:19](=[O:20])[O:21][C:22]([H:42])([H:43])[C:23]([H:44])([H:45])[H:46].[H:26][C:5]([H:27])([H:28])[C:4]([H:24])([H:25])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('11\tpi\t12\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCO/[C:11](=[CH:10]/C[C@H](C(=O)OCC)C(=O)OCC)/[O-:12]>>[H:20][CH:10](C[C@H](C(=O)OCC)C(=O)OCC)[C:11](=[O:12])OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
π_C=O > σ^*_H-O [H:20][O:21]CC.CCO/C(=C/C[C@H]([C:10](=[O:11])OCC)C(=O)OCC)/[O-]>>[H:20][C:10]([C@@H](C/C=C(\[O-])/OCC)C(=O)OCC)([O+:11])OCC.CC[O-:21] 10,11=10,20;20,21=21
4816

---

[H:36]/[C:2](=[C:3](/[O-:1])\[O:16][C:17]([H:37])([H:38])[C:18]([H:39])([H:40])[H:41])/[C:15]([H:34])([H:35])[C@:13]([H:14])([C:11](=[O:12])[O:10][C:9]([H:32])([H:33])[C:6]([H:29])([H:30])[H:31])[C:19](=[O:20])[O:21][C:22]([H:42])([H:43])[C:23]([H:44])([H:45])[H:46].[H:26][C:5]([H:27])([H:28])[C:4]([H:24])([H:25])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('13\tsigma\t15\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCO/[C:11](=[CH:10]/C[C@H](C(=O)OCC)C(=O)OCC)/[O-:12]>>[H:20][CH:10](C[C@H](C(=O)OCC)C(=O)OCC)[C:11](=[O:12])OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CCO/C(=C/[CH2:11][C@H:10](C(=O)OCC)C(=O)OCC)/[O-]>>[H][C@:10]([H:20])(C(=O)OCC)C(=O)OCC.CC[O-:21].CCO/C(=C/[CH2+:11])/[O-] 10,11=10,20;20,21=21
4816

---

[H:36]/[C:2](=[C:3](/[O-:1])\[O:16][C:17]([H:37])([H:38])[C:18]([H:39])([H:40])[H:41])/[C:15]([H:34])([H:35])[C@:13]([H:14])([C:11](=[O:12])[O:10][C:9]([H:32])([H:33])[C:6]([H:29])([H:30])[H:31])[C:19](=[O:20])[O:21][C:22]([H:42])([H:43])[C:23]([H:44])([H:45])[H:46].[H:26][C:5]([H:27])([H:28])[C:4]([H:24])([H:25])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('18\tsigma\t17\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCO/[C:11](=[CH:10]/C[C@H](C(=O)OCC)C(=O)OCC)/[O-:12]>>[H:20][CH:10](C[C@H](C(=O)OCC)C(=O)OCC)[C:11](=[O:12])OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.[CH3:10][CH2:11]O/C(=C/C[C@H](C(=O)OCC)C(=O)OCC)/[O-]>>[H:20][CH3:10].CC[O-:21].CCOC(=O)[C@@H](C/C=C(\[O-])/O[CH2+:11])C(=O)OCC 10,11=10,20;20,21=21
4816

---

[H:36]/[C:2](=[C:3](/[O-:1])\[O:16][C:17]([H:37])([H:38])[C:18]([H:39])([H:40])[H:41])/[C:15]([H:34])([H:35])[C@:13]([H:14])([C:11](=[O:12])[O:10][C:9]([H:32])([H:33])[C:6]([H:29])([H:30])[H:31])[C:19](=[O:20])[O:21][C:22]([H:42])([H:43])[C:23]([H:44])([H:45])[H:46].[H:26][C:5]([H:27])([H:28])[C:4]([H:24])([H:25])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('26\tsigma\t5\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.CCO/[C:11](=[CH:10]/C[C@H](C(=O)OCC)C(=O)OCC)/[O-:12]>>[H:20][CH:10](C[C@H](C(=O)OCC)C(=O)OCC)[C:11](=[O:12])OCC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C[O:21][H:20].CCO/C(=C/C[C@H](C(=O)OCC)C(=O)OCC)/[O-]>>[H:10][H:20].CCO/C(=C/C[C@H](C(=O)OCC)C(=O)OCC)/[O-].[CH2+:11]C[O-:21] 10,11=10,20;20,21=21
4816

---

[H:15][C:9]1([C:1](=[O:2])[C:3]([C:6](=[O:7])[C:8]1([H:13])[H:14])([H:4])[C:10]([H:17])([H:18])[H:19])[H:16].[H:20][C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21]1([C:22](=[O:23])CCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[C:21]1=[C:22](CCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][CH2:20][O-:10].CC1C(=O)CCC1=O>>[CH3-:21].CC1C(=O)CCC1=O.[CH2:20]=[O:10] 10=20;20,21=21
4819

---

[H:35][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:34])[O:14][C:13]([H:31])([H:32])[H:33])[H:37])[C:21]([H:38])([H:39])[C:22]([H:40])([H:41])[C:23]([H:42])([H:43])[C:1](=[O:2])[C:3](=[C:4]([H:45])[H:46])[H:44])[H:36].[H:27][C:6]1([C:8](=[C:7]([C:11](=[O:12])[C:10]1([H:29])[H:30])[C:5]([H:24])([H:25])[H:26])[O-:9])[H:28]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '40\tsigma\t22\t2; 21\tsigma\t38\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:10]1([C:11](=[O:12])CCC1=O)[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][CH:21](CC(=O)C=C)[CH:22]([H:23])c1cccc(c1)OC.C[C:10]1=[C:11](CCC1=O)[O-:12]>>[H-:23].[H:20][C:10]1([C:11](=[O:12])CCC1=O)C.COc1cccc(c1)[CH:22]=[CH:21]CC(=O)C=C 10,11=10,20;12=11;20,21=21,22;22,23=23
4822

---

[H:35][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:34])[O:14][C:13]([H:31])([H:32])[H:33])[H:37])[C:21]([H:38])([H:39])[C:22]([H:40])([H:41])[C:23]([H:42])([H:43])[C:1](=[O:2])[C:3](=[C:4]([H:45])[H:46])[H:44])[H:36].[H:27][C:6]1([C:8](=[C:7]([C:11](=[O:12])[C:10]1([H:29])[H:30])[C:5]([H:24])([H:25])[H:26])[O-:9])[H:28]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '45\tsigma\t4\t2; 3\tsigma\t1\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:10]1([C:11](=[O:12])CCC1=O)[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[CH:22][C:23](=O)CCCc1cccc(c1)OC.C[C:10]1=[C:11](CCC1=O)[O-:12]>>[H:20][C:10]1([C:11](=[O:12])CCC1=O)C.COc1cccc(c1)CCC[C-:23]=O.[CH:22]#[CH:21] 10,11=10,20;12=11;20,21=21,22;22,23=23
4822

---

[H:35][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:34])[O:14][C:13]([H:31])([H:32])[H:33])[H:37])[C:21]([H:38])([H:39])[C:22]([H:40])([H:41])[C:23]([H:42])([H:43])[C:1](=[O:2])[C:3](=[C:4]([H:45])[H:46])[H:44])[H:36].[H:27][C:6]1([C:8](=[C:7]([C:11](=[O:12])[C:10]1([H:29])[H:30])[C:5]([H:24])([H:25])[H:26])[O-:9])[H:28]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('12\tpi\t11\t2; 7\tsigma\t5\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:10]1([C:11](=[O:12])CCC1=O)[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > π_O=C > π^*_C=C > π^*_C=O [CH3:13][C:12]1=C(CC[C:11]1=[O:10])[O-].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>[CH3+:13].COc1cccc(c1)CCC[C:22](=[CH:21][CH2:20][O:10][C:11]2=[C:12]=C(CC2)[O-])[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4822

---

[H:35][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:34])[O:14][C:13]([H:31])([H:32])[H:33])[H:37])[C:21]([H:38])([H:39])[C:22]([H:40])([H:41])[C:23]([H:42])([H:43])[C:1](=[O:2])[C:3](=[C:4]([H:45])[H:46])[H:44])[H:36].[H:27][C:6]1([C:8](=[C:7]([C:11](=[O:12])[C:10]1([H:29])[H:30])[C:5]([H:24])([H:25])[H:26])[O-:9])[H:28]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:10]1([C:11](=[O:12])CCC1=O)[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=O CC1=[C:10]([CH2:11]CC1=O)[O-].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>CC(=[C:10]([CH2:20][CH:21]=[C:22](CCCc1cccc(c1)OC)[O-:23])[O-])C(=O)C[CH2+:11] 10,11=10,20;20,21=21,22;22,23=23
4822

---

[H:35][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:34])[O:14][C:13]([H:31])([H:32])[H:33])[H:37])[C:21]([H:38])([H:39])[C:22]([H:40])([H:41])[C:23]([H:42])([H:43])[C:1](=[O:2])[C:3](=[C:4]([H:45])[H:46])[H:44])[H:36].[H:27][C:6]1([C:8](=[C:7]([C:11](=[O:12])[C:10]1([H:29])[H:30])[C:5]([H:24])([H:25])[H:26])[O-:9])[H:28]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t8\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:10]1([C:11](=[O:12])CCC1=O)[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=O CC1=[C:11]([CH2:10]CC1=O)[O-].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>CC(=[C+:11][O-])C(=O)C[CH2:10][CH2:20][CH:21]=[C:22](CCCc1cccc(c1)OC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4822

---

[H:35][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:34])[O:14][C:13]([H:31])([H:32])[H:33])[H:37])[C:21]([H:38])([H:39])[C:22]([H:40])([H:41])[C:23]([H:42])([H:43])[C:1](=[O:2])[C:3](=[C:4]([H:45])[H:46])[H:44])[H:36].[H:27][C:6]1([C:8](=[C:7]([C:11](=[O:12])[C:10]1([H:29])[H:30])[C:5]([H:24])([H:25])[H:26])[O-:9])[H:28]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 6\tsigma\t27\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:10]1([C:11](=[O:12])CCC1=O)[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π_C=C > π^*_C=C > π^*_C=O [H:13][CH:12]1CC(=O)[C:10](=[C:11]1[O-])C.COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>[H+:13].C[C:10]1(C(=O)C[CH:12]=[C:11]1[O-])[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4822

---

[H:35][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:34])[O:14][C:13]([H:31])([H:32])[H:33])[H:37])[C:21]([H:38])([H:39])[C:22]([H:40])([H:41])[C:23]([H:42])([H:43])[C:1](=[O:2])[C:3](=[C:4]([H:45])[H:46])[H:44])[H:36].[H:27][C:6]1([C:8](=[C:7]([C:11](=[O:12])[C:10]1([H:29])[H:30])[C:5]([H:24])([H:25])[H:26])[O-:9])[H:28]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('12\tsp2\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:10]1([C:11](=[O:12])CCC1=O)[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π^*_C=C > π^*_C=O CC1=C(CCC1=[O:10])[O-].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>CC1=C(CCC1=[O+:10][CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23])[O-] 10=20;20,21=21,22;22,23=23
4822

---

[H:35][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:34])[O:14][C:13]([H:31])([H:32])[H:33])[H:37])[C:21]([H:38])([H:39])[C:22]([H:40])([H:41])[C:23]([H:42])([H:43])[C:1](=[O:2])[C:3](=[C:4]([H:45])[H:46])[H:44])[H:36].[H:27][C:6]1([C:8](=[C:7]([C:11](=[O:12])[C:10]1([H:29])[H:30])[C:5]([H:24])([H:25])[H:26])[O-:9])[H:28]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('16\tpi\t17\t2; 18\tpi\t19\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:10]1([C:11](=[O:12])CCC1=O)[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
π_C:C > π_C:C > π^*_C=C > π^*_C=O CC1=C(CCC1=O)[O-].COc1[cH:10][cH:11][cH:12][c:13](c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>CC1=C(CCC1=O)[O-].COc1c[c+:13]2[cH:12][cH:11][cH:10]1[CH2:20][CH:21]=[C:22](CCC2)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4822

---

[H:35][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:34])[O:14][C:13]([H:31])([H:32])[H:33])[H:37])[C:21]([H:38])([H:39])[C:22]([H:40])([H:41])[C:23]([H:42])([H:43])[C:1](=[O:2])[C:3](=[C:4]([H:45])[H:46])[H:44])[H:36].[H:27][C:6]1([C:8](=[C:7]([C:11](=[O:12])[C:10]1([H:29])[H:30])[C:5]([H:24])([H:25])[H:26])[O-:9])[H:28]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('22\tsigma\t23\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:10]1([C:11](=[O:12])CCC1=O)[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=O CC1=C(CCC1=O)[O-].COc1cccc(c1)C[CH2:10][CH2:11][C:22](=[O:23])[CH:21]=[CH2:20]>>CC1=C(CCC1=O)[O-].COc1cccc(c1)C[CH2:10][CH2:20][CH:21]=[C:22]([CH2+:11])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4822

---

[H:35][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:34])[O:14][C:13]([H:31])([H:32])[H:33])[H:37])[C:21]([H:38])([H:39])[C:22]([H:40])([H:41])[C:23]([H:42])([H:43])[C:1](=[O:2])[C:3](=[C:4]([H:45])[H:46])[H:44])[H:36].[H:10027][C:10006]1([C:10008](=[C:10007]([C:10011](=[O:10012])[C:10010]1([H:10029])[H:10030])[C:10005]([H:10024])([H:10025])[H:10026])[O-:10009])[H:10028].[H:27][C:6]1([C:8](=[C:7]([C:11](=[O:12])[C:10]1([H:29])[H:30])[C:5]([H:24])([H:25])[H:26])[O-:9])[H:28]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10007\tsigma\t10011\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC1=C(CCC1=O)[O-].C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>CC1=C(CCC1=O)[O-].C[C:10]1([C:11](=[O:12])CCC1=O)[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-C C[C:20]1=C(CC[C:21]1=O)[O-].C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCCC(=O)C=C>>C[C:20](=C(CC[C-:21]=O)[O-])[C:10]1([C:11](=[O:12])CCC1=O)C.COc1cccc(c1)CCCC(=O)C=C 10,11=10,20;12=11;20,21=21
4823

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '45\tsigma\t18\t2; 4\tsigma\t43\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][CH:21](Cc1cccc(c1)OC)[CH:22]([H:23])/[C:11](=[CH:10]/C[C@]2(C(=O)CCC2=O)C)/[O-:12].CCO>>[H-:23].[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])[CH:22]=[CH:21]Cc2cccc(c2)OC.CCO 10,11=10,20;12=11;20,21=21,22;22,23=23
4825

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '18\tsigma\t45\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20](Cc1cccc(c1)OC)C/[C:11](=[CH:10]/C[C@]2(C(=O)CCC2=O)C)/[O-:12].CCO>>[H-:21].CCO.C[C@@]1(C(=O)CCC1=O)C[CH:10]2[CH:20](C[C:11]2=[O:12])Cc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
4825

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '49\tsigma\t21\t2; 20\tpi\t25\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc([cH:23][c:22]1CCC/[C:11](=[CH:10]/C[C@]2(C(=O)CCC2=O)C)/[O-:12])OC.CCO>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCC[c:22]=[c:21]c=cc(=[cH-:23])OC.CCO 10,11=10,20;12=11;20,21=21,22;22,23=23
4825

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '23\tsigma\t51\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][c:20]1ccc(cc1OC)CCC/[C:11](=[CH:10]/C[C@]2(C(=O)CCC2=O)C)/[O-:12].CCO>>[H-:21].CCO.C[C@@]1(C(=O)CCC1=O)C[CH:10]2[c:20]3ccc(cc3OC)CCC[C:11]2=[O:12] 10,11=10,20;12=11;20,21=21
4825

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '52\tsigma\t25\t2; 24\tpi\t23\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C-C [H:20][c:21]1c(cc[cH:23][c:22]1OC)CCC/[C:11](=[CH:10]/C[C@]2(C(=O)CCC2=O)C)/[O-:12].CCO>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc(=cc=[cH-:23])[c:21]=[c:22]OC.CCO 10,11=10,20;12=11;20,21=21,22;22,23=23
4825

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '47\tsigma\t19\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21](CC/[C:11](=[CH:10]/C[C@]1(C(=O)CCC1=O)C)/[O-:12])c2cccc(c2)OC.CCO>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CC[CH-:21]c2cccc(c2)OC.CCO 10,11=10,20;12=11;20,21=21
4825

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tsigma\t17\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@]1(C(=O)CCC1=O)[CH2:11]/[CH:10]=C(/CCCc2cccc(c2)OC)\[O-]>>[H]/[C:10](=C(/CCCc1cccc(c1)OC)\[O-])/[H:20].CC[O-:21].C[C@@]1(C(=O)CCC1=O)[CH2+:11] 10,11=10,20;20,21=21
4825

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('4\tsigma\t18\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@]1(C(=O)CCC1=O)C/C=C(/[CH2:10][CH2:11]Cc2cccc(c2)OC)\[O-]>>[H:20][CH2:10]/C(=C/C[C@]1(C(=O)CCC1=O)C)/[O-].CC[O-:21].COc1cccc(c1)C[CH2+:11] 10,11=10,20;20,21=21
4825

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('50\tsigma\t22\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cc(cc(c1)OC)CCC/C(=C/C[C@]2(C(=O)CCC2=O)C)/[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C[C@@]1(C(=O)CCC1=O)C/C=C(/CCCc2c[c+:11]cc(c2)OC)\[O-] 10,11=10,20;20,21=21
4825

---

[H:10050][c:10022]1[c:10021]([c:10020]([c:10025]([c:10024]([c:10023]1[H:10051])[O:10026][C:10027]([H:10053])([H:10054])[H:10055])[H:10052])[C:10019]([H:10047])([H:10048])[C:10018]([H:10045])([H:10046])[C:10004]([H:10043])([H:10044])/[C:10003](=[C:10002](\[H:10042])/[C:10017]([H:10040])([H:10041])[C@:10010]2([C:10015](=[O:10016])[C:10014]([C:10013]([C:10011]2=[O:10012])([H:10036])[H:10037])([H:10038])[H:10039])[C:10009]([H:10033])([H:10034])[H:10035])/[O-:10001])[H:10049].[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10042\tsigma\t10002\t2; 10003\tsigma\t10004\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@@]1(C(=O)CCC1=O)C/C=C(/CCCc2cccc(c2)OC)\[O-].C[C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21].C[C@@]1(C(=O)CCC1=O)C/C=C(/CCCc2cccc(c2)OC)\[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=[C:22](\[CH2:23]CCc1cccc(c1)OC)/[O-])/C[C@]2(C(=O)CCC2=O)C.CCO.C[C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CCO.C[C@@]1(C(=O)CCC1=O)C[C:21]#[C:22][O-].COc1cccc(c1)CC[CH2-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
4826

---

[H:34][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:35])[O:14][C:15]([H:37])([H:38])[H:39])[H:36])[C:7]([H:31])([H:32])[C:6]([H:29])([H:30])[C:3]([H:4])([H:28])[C:1](=[O:2])[C:16]([H:40])([H:41])[C:17]([H:42])([H:43])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:44])[H:45])([H:46])[H:47])[C:25]([H:48])([H:49])[H:50])[H:33].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '33\tsigma\t9\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1CCCC(=O)CC[C@]2(C(=O)CCC2=O)C)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(C(=O)CCC1=O)CCC(=O)CCCc2c[c]([cH-:23][cH:22][c:21]2)OC 10=20;20,21=21,22;22,23=23
4828

---

[H:34][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:35])[O:14][C:15]([H:37])([H:38])[H:39])[H:36])[C:7]([H:31])([H:32])[C:6]([H:29])([H:30])[C:3]([H:4])([H:28])[C:1](=[O:2])[C:16]([H:40])([H:41])[C:17]([H:42])([H:43])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:44])[H:45])([H:46])[H:47])[C:25]([H:48])([H:49])[H:50])[H:33].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].C[C@@]1(C(=O)CCC1=O)CCC(=O)CCCc2ccc[c:20]([cH:21]2)OC>>CC[O:10][c:20]1([cH-:21]c(ccc1)CCCC(=O)CC[C@]2(C(=O)CCC2=O)C)OC 10=20;20,21=21
4828

---

[H:34][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:35])[O:14][C:15]([H:37])([H:38])[H:39])[H:36])[C:7]([H:31])([H:32])[C:6]([H:29])([H:30])[C:3]([H:4])([H:28])[C:1](=[O:2])[C:16]([H:40])([H:41])[C:17]([H:42])([H:43])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:44])[H:45])([H:46])[H:47])[C:25]([H:48])([H:49])[H:50])[H:33].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O CC[O-:10].C[C@@]1(C(=O)CCC1=O)CCC(=O)CCCc2ccc[c:20](c2)[O:21]C>>CC[O:10][c:20]1cccc(c1)CCCC(=O)CC[C@]2(C(=O)CCC2=O)C.C[O-:21] 10=20;20,21=21
4828

---

[H:34][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:35])[O:14][C:15]([H:37])([H:38])[H:39])[H:36])[C:7]([H:31])([H:32])[C:6]([H:29])([H:30])[C:3]([H:4])([H:28])[C:1](=[O:2])[C:16]([H:40])([H:41])[C:17]([H:42])([H:43])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:44])[H:45])([H:46])[H:47])[C:25]([H:48])([H:49])[H:50])[H:33].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '48\tsigma\t25\t2; 18\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]1(C(=O)CCC1=O)[CH2:23]CC(=O)CCCc2cccc(c2)OC.CC[O-:10]>>[H:20][O:10]CC.COc1cccc(c1)CCCC(=O)C[CH2-:23].[CH2:21]=[C@@:22]1C(=O)CCC1=O 10=20;20,21=21,22;22,23=23
4828

---

[H:34][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:35])[O:14][C:15]([H:37])([H:38])[H:39])[H:36])[C:7]([H:31])([H:32])[C:6]([H:29])([H:30])[C:3]([H:4])([H:28])[C:1](=[O:2])[C:16]([H:40])([H:41])[C:17]([H:42])([H:43])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:44])[H:45])([H:46])[H:47])[C:25]([H:48])([H:49])[H:50])[H:33].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](CC[c:10]1[cH:11]ccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.CC[O-]>>[H:20][c:10]1(cc(cc[cH+:11]1)OC)CC[CH:21]=[C:22](CC[C@]2(C(=O)CCC2=O)C)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4828

---

[H:34][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:35])[O:14][C:15]([H:37])([H:38])[H:39])[H:36])[C:7]([H:31])([H:32])[C:6]([H:29])([H:30])[C:3]([H:4])([H:28])[C:1](=[O:2])[C:16]([H:40])([H:41])[C:17]([H:42])([H:43])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:44])[H:45])([H:46])[H:47])[C:25]([H:48])([H:49])[H:50])[H:33].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1c[cH:10][cH:11]c(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.CC[O-]>>[H:20][cH:10]1cc(cc([cH+:11]1)OC)CC[CH:21]=[C:22](CC[C@]2(C(=O)CCC2=O)C)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4828

---

[H:10034][c:10010]1[c:10009]([c:10008]([c:10013]([c:10012]([c:10011]1[H:10035])[O:10014][C:10015]([H:10037])([H:10038])[H:10039])[H:10036])[C:10007]([H:10031])([H:10032])[C:10006]([H:10029])([H:10030])[C:10003]([H:10004])([H:10028])[C:10001](=[O:10002])[C:10016]([H:10040])([H:10041])[C:10017]([H:10042])([H:10043])[C@:10018]2([C:10023](=[O:10024])[C:10022]([C:10021]([C:10019]2=[O:10020])([H:10044])[H:10045])([H:10046])[H:10047])[C:10025]([H:10048])([H:10049])[H:10050])[H:10033].[H:34][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:35])[O:14][C:15]([H:37])([H:38])[H:39])[H:36])[C:7]([H:31])([H:32])[C:6]([H:29])([H:30])[C:3]([H:4])([H:28])[C:1](=[O:2])[C:16]([H:40])([H:41])[C:17]([H:42])([H:43])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:44])[H:45])([H:46])[H:47])[C:25]([H:48])([H:49])[H:50])[H:33].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.CC[O-:10].C[C@@]1(C(=O)CCC1=O)CCC(=O)CCCc2cccc(c2)OC>>[H:20][O:10]CC.C[C@@]1(C(=O)CCC1=O)CCC(=O)CCCc2cccc(c2)OC.C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.CC[O-].C[C@@]1(C(=O)CCC1=O)CC[C:11](=O)[CH2:10]CCc2cccc(c2)OC>>[H:20][CH2:10]CCc1cccc(c1)OC.CC[O-].C[C@@]1(C(=O)CCC1=O)CC[C+:11]=O.C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4830

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2; 4\tsigma\t12\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_C-C C[C@:22]1([C:21](=[O:20])CCC1=O)[CH2:23]C/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@:22]1=[C:21](CCC1=O)[O:20][CH:10](CCc2cccc(c2)OC)[C:11](=[O:12])C[CH2-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
4831

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '14\tsigma\t36\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20](Cc1cccc(c1)OC)/[CH:10]=[C:11](/CC[C@@]2(C(=O)CCC2=O)C)\[O-:12]>>[H-:21].C[C@]1(C(=O)CCC1=O)CC[C:11](=[O:12])[CH:10]=[CH:20]Cc2cccc(c2)OC 10,11=10,20;12=11;20,21=21
4831

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '17\tpi\t18\t2; 19\tpi\t20\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C > π^*_C-C C[C@]1(C(=O)CCC1=O)CC/[C:11](=[CH:10]/CCc2[cH:20][cH:21][cH:22][c:23](c2)OC)/[O-:12]>>[cH:21]=[cH:22].C[C@]1(C(=O)CCC1=O)CC[C:11](=[O:12])[CH:10]2[cH:20]c(CC2)c=[c-:23]OC 10,11=10,20;12=11;20,21=21,22;22,23=23
4831

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '16\tpi\t21\t2; 20\tsigma\t22\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C > σ^*_C-O C[C@]1(C(=O)CCC1=O)CC/[C:11](=[CH:10]/CC[c:20]2ccc[c:22]([cH:21]2)[O:23]C)/[O-:12]>>[cH:21]=[c:22]c=cc=[c:20]1CC[CH:10]1[C:11](=[O:12])CC[C@@]2(C(=O)CCC2=O)C.C[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
4831

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '43\tsigma\t21\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][c:21]1c(cccc1OC)CC/[CH:10]=[C:11](/CC[C@@]2(C(=O)CCC2=O)C)\[O-:12]>>[H:20][CH:10](CCc1cccc([c-:21]1)OC)[C:11](=[O:12])CC[C@@]2(C(=O)CCC2=O)C 10,11=10,20;12=11;20,21=21
4831

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O C[C@:11]1([C:20](=[O:21])CC[C:10]1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-]>>C[C@@+:11](CC/C(=C/CCc1cccc(c1)OC)/[O-])[C:20]2(CC[C:10]2=O)[O-:21] 10,11=10,20;20,21=21
4831

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tpi\t5\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
π_O=C > π^*_C=O C[C@]1([C:20](=[O:21])CC[C:11]1=[O:10])CC/C(=C/CCc2cccc(c2)OC)/[O-]>>C[C@@]1([C+:11]2CC[C:20]1([O:10]2)[O-:21])CC/C(=C/CCc3cccc(c3)OC)/[O-] 10,11=10,20;20,21=21
4831

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t35\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11]/[C:10](=C(\CC[C@@]1([C:20](=[O:21])CCC1=O)C)/[O-])/CCc2cccc(c2)OC>>[H+:11].C[C@@]12CCC(=[C:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC)[O-] 10,11=10,20;20,21=21
4831

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('16\tsigma\t17\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_C:C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/C(=C/CC[c:10]2[cH:11]ccc(c2)OC)/[O-]>>C[C@@]12CC/C(=C/CC[c:10]3(cc(cc[cH+:11]3)OC)[C:20]1(CCC2=O)[O-:21])/[O-] 10,11=10,20;20,21=21
4831

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('22\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/C(=C/CCc2cccc(c2)[O:10]C)/[O-]>>C[C@@]12CC/C(=C/CCc3cccc(c3)[O+:10]([C:20]1(CCC2=O)[O-:21])C)/[O-] 10=20;20,21=21
4831

---

[H:10041][c:10018]1[c:10017]([c:10016]([c:10021]([c:10020]([c:10019]1[H:10042])[O:10022][C:10023]([H:10044])([H:10045])[H:10046])[H:10043])[C:10015]([H:10038])([H:10039])[C:10014]([H:10036])([H:10037])/[C:10007](=[C:10008](/[C:10013]([H:10033])([H:10034])[C:10012]([H:10031])([H:10032])[C@@:10004]2([C:10001](=[O:10002])[C:10011]([C:10010]([C:10005]2=[O:10006])([H:10027])[H:10028])([H:10029])[H:10030])[C:10003]([H:10024])([H:10025])[H:10026])\[O-:10009])/[H:10035])[H:10040].[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10007\tsigma\t10014\t2')
n_O > π_C=C > π^*_C=O C[C@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-].C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC.C[C@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C[C@]1(C(=O)CCC1=O)CC/C(=[CH:20]/[CH2:21]Cc2cccc(c2)OC)/[O-].C[C@]1(C(=O)CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]1(C(=O)CCC1=O)CC/C(=[CH:20]/[CH:10](CCc2cccc(c2)OC)[C:11](=[O:12])CC[C@@]3(C(=O)CCC3=O)C)/[O-].COc1cccc(c1)C[CH2-:21] 10,11=10,20;12=11;20,21=21
4832

---

[H:10041][c:10018]1[c:10017]([c:10016]([c:10021]([c:10020]([c:10019]1[H:10042])[O:10022][C:10023]([H:10044])([H:10045])[H:10046])[H:10043])[C:10015]([H:10038])([H:10039])[C:10014]([H:10036])([H:10037])/[C:10007](=[C:10008](/[C:10013]([H:10033])([H:10034])[C:10012]([H:10031])([H:10032])[C@@:10004]2([C:10001](=[O:10002])[C:10011]([C:10010]([C:10005]2=[O:10006])([H:10027])[H:10028])([H:10029])[H:10030])[C:10003]([H:10024])([H:10025])[H:10026])\[O-:10009])/[H:10035])[H:10040].[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10007\tpi\t10008\t2')
n_O > π_C=C > π^*_C=O C[C@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-].C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC.C[C@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C C[C@]1(C(=O)CCC1=O)CC/[C:21](=[CH:20]/CCc2cccc(c2)OC)/[O-].C[C@]1(C(=O)CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]1(C(=O)CCC1=O)CC[C-:21]([CH:20](CCc2cccc(c2)OC)[CH:10](CCc3cccc(c3)OC)[C:11](=[O:12])CC[C@@]4(C(=O)CCC4=O)C)[O-] 10,11=10,20;12=11;20,21=21
4832

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '38\tsigma\t15\t2; 16\tpi\t21\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C-C [H:20][CH:21](C/[CH:10]=[C:11](/CC[C@@]1(C(=O)CCC1=O)C)\[O-:12])[c:22]2cccc([cH:23]2)OC>>[H:20][CH:10](C[CH:21]=[c:22]=cc=cc(=[cH-:23])OC)[C:11](=[O:12])CC[C@@]1(C(=O)CCC1=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
4835

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t27\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]1C[C:20](=[O:21])[C@@](C1=O)(C)CC/C(=C/CCc2cccc(c2)OC)/[O-]>>[H+:11].C[C@@]1(C(=O)[CH:10]2[C:20]1(C2)[O-:21])CC/C(=C/CCc3cccc(c3)OC)/[O-] 10,11=10,20;20,21=21
4835

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tpi\t5\t2; 10\tsigma\t27\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_C-H > π_O=C > π^*_C=O [H:13][CH:12]1C[C:20](=[O:21])[C@@]([C:11]1=[O:10])(C)CC/C(=C/CCc2cccc(c2)OC)/[O-]>>[H+:13].C[C@@]1([C:11]2=[CH:12]C[C:20]1([O:10]2)[O-:21])CC/C(=C/CCc3cccc(c3)OC)/[O-] 10,11=10,20;12,13=11,12;20,21=21
4835

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('13\tsigma\t33\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](C[C@@]1([C:20](=[O:21])CCC1=O)C)/C(=C/CCc2cccc(c2)OC)/[O-]>>[H+:11].C[C@@]12C[CH:10]([C:20]1(CCC2=O)[O-:21])/C(=C/CCc3cccc(c3)OC)/[O-] 10,11=10,20;20,21=21
4835

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t35\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11]/[C:10](=C(\CC[C@@]1([C:20](=[O:21])CCC1=O)C)/[O-])/CCc2cccc(c2)OC>>[H+:11].C[C@@]12CCC(=[C:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC)[O-] 10,11=10,20;20,21=21
4835

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('21\tpi\t16\t2; 15\tsigma\t38\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_C-H > π_C-C > π^*_C=O [H:13][CH:12](C/C=C(/CC[C@@]1([C:20](=[O:21])CCC1=O)C)\[O-])[c:11]2cccc([cH:10]2)OC>>[H+:13].C[C@@]12CC/C(=C/C[CH:12]=[c:11]cccc([cH:10][C:20]1(CCC2=O)[O-:21])OC)/[O-] 10,11=10,20;12,13=11,12;20,21=21
4835

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('18\tpi\t17\t2; 16\tpi\t21\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
π_C-C > π_C-C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/C(=C/CC[c:12]2[cH:11][cH:10]cc([cH:13]2)OC)/[O-]>>[cH:11]=[c:12]CC/C=C(/CC[C@]1(C(=O)CC[C:20]1([cH:10]=cc(=[cH+:13])OC)[O-:21])C)\[O-] 10,11=10,20;12,13=11,12;20,21=21
4835

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('19\tsigma\t42\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][c:10]1ccc(cc1OC)CC/C=C(/CC[C@@]2([C:20](=[O:21])CCC2=O)C)\[O-]>>[H+:11].C[C@@]12CC/C(=C/CCc3cc[c:10](c(c3)OC)[C:20]1(CCC2=O)[O-:21])/[O-] 10,11=10,20;20,21=21
4835

---

[H:10041][c:10018]1[c:10017]([c:10016]([c:10021]([c:10020]([c:10019]1[H:10042])[O:10022][C:10023]([H:10044])([H:10045])[H:10046])[H:10043])[C:10015]([H:10038])([H:10039])[C:10014]([H:10036])([H:10037])/[C:10007](=[C:10008](/[C:10013]([H:10033])([H:10034])[C:10012]([H:10031])([H:10032])[C@@:10004]2([C:10001](=[O:10002])[C:10011]([C:10010]([C:10005]2=[O:10006])([H:10027])[H:10028])([H:10029])[H:10030])[C:10003]([H:10024])([H:10025])[H:10026])\[O-:10009])/[H:10035])[H:10040].[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=O C[C@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-].C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC.C[C@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O C[C@]1(C(=O)CCC1=O)CC/[C:20](=C/CCc2cccc(c2)OC)/[O-:21].C[C@]1(C(=O)CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]1(C(=O)CCC1=O)CC/[C:20](=C/CCc2cccc(c2)OC)/[CH:10](CCc3cccc(c3)OC)[C:11](=[O:12])CC[C@@]4(C(=O)CCC4=O)C.[O-2:21] 10,11=10,20;12=11;20,21=21
4836

---

[H:10041][c:10018]1[c:10017]([c:10016]([c:10021]([c:10020]([c:10019]1[H:10042])[O:10022][C:10023]([H:10044])([H:10045])[H:10046])[H:10043])[C:10015]([H:10038])([H:10039])[C:10014]([H:10036])([H:10037])/[C:10007](=[C:10008](/[C:10013]([H:10033])([H:10034])[C:10012]([H:10031])([H:10032])[C@@:10004]2([C:10001](=[O:10002])[C:10011]([C:10010]([C:10005]2=[O:10006])([H:10027])[H:10028])([H:10029])[H:10030])[C:10003]([H:10024])([H:10025])[H:10026])\[O-:10009])/[H:10035])[H:10040].[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tpi\t10002\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-].C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC.C[C@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-] 10,11=10,20;12=11;20,21=21
π_C=O > π^*_C=O C[C@]1([C:10](=[O:11])CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-].C[C@]1([C:20](=[O:21])CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-]>>C[C@@]1(C(=O)CC[C:20]1([C:10]2(CCC(=O)[C@]2(C)CC/C(=C/CCc3cccc(c3)OC)/[O-])[O+:11])[O-:21])CC/C(=C/CCc4cccc(c4)OC)/[O-] 10,11=10,20;20,21=21
4837

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '34\tsigma\t4\t2; 5\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]12CCC(=O)[C@H]([C@]1(CC[C:23]2=O)[O-:10])CCc3cccc(c3)OC.CCO>>[H:20][O:10][C@]1([C@@H](C(=O)CC[C@@:22]1=[CH2:21])CCc2cccc(c2)OC)CC[C-:23]=O.CCO 10=20;20,21=21,22;22,23=23
4839

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '45\tsigma\t19\t2; 12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](Cc1cccc(c1)OC)[C@@:22]2(C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-:10])C)[H:23].CCO>>[H-:23].[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@:22]2=[CH:21]Cc3cccc(c3)OC)C.CCO 10=20;20,21=21,22;22,23=23
4839

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t12\t2; 14\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(C(=O)CC[C@@:23]2([C@@:22]1(CCC2=O)[O-:10])C)CCc3cccc(c3)OC.CCO>>[H:20][O:10][C@:22]1=[C@@:21](C(=O)CC[C@@-:23](C(=O)CC1)C)CCc2cccc(c2)OC.CCO 10=20;20,21=21,22;22,23=23
4839

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t41\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC(=O)[C@]2([C@]1([C@@H](C(=O)CC2)CCc3cccc(c3)OC)[O-:10])C.CCO>>[H-:21].CCO.C[C@@]12CCC(=O)[C@H]([C@@]13[CH:20]([O:10]3)CC2=O)CCc4cccc(c4)OC 10=20;20,21=21
4839

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tpi\t17\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C CCO.C[C@@]12CCC(=O)[C@H]([C@]1(CC[C:21]2=[O:20])[O-:10])CCc3cccc(c3)OC>>CCO.C[C@@]12CCC(=O)[C@H]([C@@]13CC[C-:21]2[O:20][O:10]3)CCc4cccc(c4)OC 10=20;20,21=21
4839

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tpi\t26\t2; 25\tpi\t24\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CCO.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CC[c:20]3cc[cH:23][c:22]([cH:21]3)OC>>[cH-:23]=cc=[c:20]1CC[C@@H]2C(=O)CC[C@@]3([C@]2([O:10]1)CCC3=O)C.[cH:21]=[c:22]OC.CCO 10=20;20,21=21,22;22,23=23
4839

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '53\tsigma\t28\t2; 27\tsigma\t25\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH2:21][O:22][c:23]1cccc(c1)CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-:10])C.CCO>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3ccc[c-:23]c3)C.CCO.[CH2:21]=[O:22] 10=20;20,21=21,22;22,23=23
4839

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '52\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1c(cccc1OC)CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-:10])C.CCO>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc([c-:21]3)OC)C.CCO 10=20;20,21=21
4839

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.[CH3:11][C@@:10]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][C@@:10]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC.[CH3+:11].CC[O-:21] 10,11=10,20;20,21=21
4839

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('26\tpi\t21\t2; 20\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-])[CH2:13][CH2:12][c:11]3cccc([cH:10]3)OC>>[H:20][cH:10]=c(c=cc=[c:11]=[CH2:12])OC.CC[O-:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-])[CH2+:13] 10,11=10,20;12,13=11,12;20,21=21
4839

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t6\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1C[C@]2(C(=O)CC[C@@]2([C@@H]([C:22]1=[O:23])CCc3cccc(c3)OC)O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12C[CH:21]=[C:22]([C@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
4842

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '37\tsigma\t15\t2; 8\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]12CCC(=O)[C@H]([C@]1(CC[C:23]2=O)O)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.COc1cccc(c1)CC[C@@H]2C(=O)CC[C@:22](=[CH2:21])[C@@]2(CC[C-:23]=O)O 10=20;20,21=21,22;22,23=23
4842

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t32\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1CC(=O)[C@]2([C@]1([C@@H](C(=O)CC2)CCc3cccc(c3)OC)O)C.CC[O-:10]>>[H-:21].CC[O:10][CH:20]1CC(=O)[C@]2([C@]1([C@@H](C(=O)CC2)CCc3cccc(c3)OC)O)C 10=20;20,21=21
4842

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '34\tsigma\t11\t2; 12\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1C[C@@]2([C@@H](C(=O)CC[C@:23]2([C:22]1=O)C)CCc3cccc(c3)OC)O.CC[O-:10]>>[H:20][O:10]CC.C[C@-:23]1CCC(=O)[C@H]([C@]1(C[CH:21]=[C:22]=O)O)CCc2cccc(c2)OC 10=20;20,21=21,22;22,23=23
4842

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '34\tsigma\t11\t2; 12\tpi\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1C[C@@]2([C@@H](C(=O)CC[C@]2([C:22]1=[O:23])C)CCc3cccc(c3)OC)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CCC(=O)[C@H]([C@]1(C[CH:21]=[C:22]2[O-:23])O)CCc3cccc(c3)OC 10=20;20,21=21,22;22,23=23
4842

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '44\tsigma\t19\t2; 18\tpi\t23\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc([cH:23][c:22]1CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)O)C)OC.CC[O-:10]>>[H:20][O:10]CC.[cH-:23]=c(c=c[c:21]=[c:22]CC[C@@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)O)C)OC 10=20;20,21=21,22;22,23=23
4842

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tpi\t20\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3[cH:20][cH:21]cc(c3)OC>>[cH-:21]=cc(=cc(=[cH:20][O:10]CC)CC[C@@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)O)C)OC 10=20;20,21=21
4842

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '45\tsigma\t20\t2; 19\tsigma\t44\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][c:21]1cc(cc([c:22]1[H:23])CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)O)C)OC.CC[O-:10]>>[H-:23].[H:20][O:10]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cc(c[c:21][c:22]3)OC 10=20;20,21=21,22;22,23=23
4842

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t46\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1OC)CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)O)C.CC[O-:10]>>[H-:21].CC[O:10][c:20]1ccc(cc1OC)CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)O)C 10=20;20,21=21
4842

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '48\tsigma\t25\t2; 24\tsigma\t22\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_O-C [H:20][CH2:21][O:22][c:23]1cccc(c1)CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3ccc[c-:23]c3.[CH2:21]=[O:22] 10=20;20,21=21,22;22,23=23
4842

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@:10]2([C@@]1(CCC2=O)O)[CH3:11])CCc3cccc(c3)OC.CC[O-]>>[H:20][C@@:10]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23].[CH3+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4842

---

[H:10045][c:10020]1[c:10019]([c:10018]([c:10023]([c:10022]([c:10021]1[H:10046])[O:10024][C:10025]([H:10048])([H:10049])[H:10050])[H:10047])[C:10017]([H:10042])([H:10043])[C:10016]([H:10040])([H:10041])[C@@:10003]2([C:10001](=[O:10002])[C:10006]([C:10007]([C@@:10008]3([C@@:10009]2([C:10010]([C:10011]([C:10012]3=[O:10013])([H:10034])[H:10035])([H:10032])[H:10033])[O:10014][H:10036])[C:10015]([H:10037])([H:10038])[H:10039])([H:10030])[H:10031])([H:10028])[H:10029])[H:10004])[H:10044].[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10009\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC>>[H:20][O:10]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-].C[C@@]12CCC(=O)[C@H:10]([C@:11]1(CCC2=O)O)CCc3cccc(c3)OC>>[H][C@@:10]([H:20])(CCc1cccc(c1)OC)C(=O)CC[C@]2(C(=O)CC[C@+:11]2O)C.CC[O-].C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4844

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tpi\t17\t2; 5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO.C[C@@:22]12[CH2:23]CC(=O)[C@@H]([C@]1(CC[C:21]2=[O:20])[O-:10])CCc3cccc(c3)OC>>CCO.C[C@:22]1=[C:21]2CC[C@]1([O:10][O:20]2)[C@@H](CCc3cccc(c3)OC)C(=O)C[CH2-:23] 10=20;20,21=21,22;22,23=23
4845

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@@]12C[CH2:20][C:21](=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>CCO.C[C@@]12C[CH2:20][O:10][C@@]1(CCC2=O)[C@@H](CCc3cccc(c3)OC)[C-:21]=O 10=20;20,21=21
4845

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@@]12CCC(=O)[C@@H]([C@]1([CH2:20][CH2:21]C2=O)[O-:10])CCc3cccc(c3)OC>>CCO.C[C@]1(CCC(=O)[C@@H]([C@@]12[CH2:20][O:10]2)CCc3cccc(c3)OC)C(=O)[CH2-:21] 10=20;20,21=21
4845

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@@]12CCC(=O)[C@@H]([C@]1([CH2:21][CH2:20]C2=O)[O-:10])CCc3cccc(c3)OC>>CCO.C[C@@]12CCC(=O)[C@@H]([C@@]1([O:10][CH2:20]C2=O)[CH2-:21])CCc3cccc(c3)OC 10=20;20,21=21
4845

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '43\tsigma\t16\t2; 17\tpi\t18\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1C[C@@]2([C@H](C(=O)CC[C@]2([C:22]1=[O:23])C)CCc3cccc(c3)OC)[O-:10].CCO>>[H:20][O:10][C@]12C[CH:21]=[C:22]([C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C)[O-:23].CCO 10=20;20,21=21,22;22,23=23
4845

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tpi\t21\t2; 20\tsigma\t47\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][CH:22](C[C@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)[O-:10])C)[c:21]3cccc([cH:20]3)OC.CCO>>[H-:23].CCO.C[C@@]12CCC(=O)[C@H]3[C@]1(CCC2=O)[O:10][cH:20]c(ccc[c:21]=[CH:22]C3)OC 10=20;20,21=21,22;22,23=23
4845

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tpi\t21\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C CCO.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CC[c:21]3cccc([cH:20]3)OC>>CCO.C[C@@]12CCC(=O)[C@H]3[C@]1(CCC2=O)[O:10][cH:20]c(ccc[c-:21]CC3)OC 10=20;20,21=21
4845

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@]12CC[C:11](=O)[C@@H:10]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H][C@:10]([H:20])(CCc1cccc(c1)OC)[C@]2(CCC(=O)[C@]2(C)CC[C+:11]=O)[O-].CC[O-:21] 10,11=10,20;20,21=21
4845

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@:11]12CCC(=O)[C@@H]([C@]1(CC[C:10]2=O)[O-])CCc3cccc(c3)OC>>[H:20][C:10](=O)CC[C@@]1([C@H](C(=O)CC[C@@+:11]1C)CCc2cccc(c2)OC)[O-].CC[O-:21] 10,11=10,20;20,21=21
4845

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('26\tpi\t21\t2; 20\tsigma\t47\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_H-O [H:13][CH:12](C[C@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)[O-])C)[c:11]3cccc([cH:10]3)OC.[H:20][O:21]CC>>[H+:13].[H:20][cH:10]=c(c=cc=[c:11]=[CH:12]C[C@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)[O-])C)OC.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4845

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('22\tpi\t23\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])CCc3[cH:10][cH:11]cc(c3)OC>>[H:20][cH:10]=c(c=c(c=[cH+:11])OC)CC[C@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)[O-])C.CC[O-:21] 10,11=10,20;20,21=21
4845

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('25\tsigma\t27\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])CCc3ccc[c:10](c3)[O:11]C>>[H:20][c:10]1cccc(c1)CC[C@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-])C.CC[O-:21].C[O+:11] 10,11=10,20;20,21=21
4845

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('37\tsigma\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CC(=O)[C@@H]([C@@]2([C@@]1(C(=O)CC2)C)[O-])CCc3cccc(c3)OC.[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C[C@@]12[CH+:11]CC(=O)[C@@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC 10,11=10,20;20,21=21
4845

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '40\tsigma\t16\t2; 3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](Cc1cccc(c1)OC)[C@H:22]2[C:23](=O)CC[C@@]3([C@@]2(CCC3=O)O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(C(=O)CC[C@@]1([C@H:22]=[CH:21]Cc2cccc(c2)OC)O)CC[C-:23]=O 10=20;20,21=21,22;22,23=23
4848

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@]12CC[C:20](=O)[C@@H:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC>>CC[O:10][C:20](=O)CC[C@]1(C(=O)CC[C@@]1([C@H-:21]CCc2cccc(c2)OC)O)C 10=20;20,21=21
4848

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '34\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@@:23]2([C@H](C(=O)CC[C@]2(C1=O)C)CCc3cccc(c3)OC)O.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(CCC(=O)[C@@H]([C@-:23]1O)CCc2cccc(c2)OC)C(=O)[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
4848

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tpi\t21\t2; 20\tsigma\t45\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1cc(c[c:20]([cH:21]1)OC)CC[C@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)O)C.CC[O-:10]>>[H-:23].[cH:21]=[c:22]c=c(c=[c:20](OC)[O:10]CC)CC[C@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)O)C 10=20;20,21=21,22;22,23=23
4848

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1C[C@]2(C(=O)CC[C@@]2([C@H](C1=O)CCc3cccc(c3)OC)O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12C[CH-:21]C(=O)[C@@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC 10=20;20,21=21
4848

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '34\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1C[C@@]2([C@H](C(=O)CC[C@]2(C1=O)C)CCc3cccc(c3)OC)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(C[CH-:21]C2=O)O)CCc3cccc(c3)OC 10=20;20,21=21
4848

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '46\tsigma\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1OC)CC[C@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3cc[c-:21]c(c3)OC 10=20;20,21=21
4848

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tsigma\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CC[c:11]3[cH:10]ccc(c3)OC.CC[O-]>>[H:20][cH:10]1ccc(c[c+:11]1CC[C@:21]2=[C:22](CC[C@@]3([C@@]2(CCC3=O)O)C)[O-:23])OC.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4848

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('22\tpi\t21\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cc[cH:11][c:10](c3)OC.CC[O-]>>[H:20][c:10](=cc(=cc=[cH+:11])CC[C@:21]1=[C:22](CC[C@@]2([C@@]1(CCC2=O)O)C)[O-:23])OC.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4848

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('26\tsigma\t27\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[CH3:10][CH2:11][O-]>>[H:20][CH3:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23].[CH2+:11][O-] 10,11=10,20;20,21=21,22;22,23=23
4848

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('28\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1C[C@]2(C(=O)CC[C@@]2([C@@:21]([C:22]1=[O:23])([H:20])CCc3cccc(c3)OC)O)C.CC[O-]>>[H:10][H:20].CC[O-].C[C@@]12C[CH+:11][C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4848

---

[H:10045][c:10020]1[c:10019]([c:10018]([c:10023]([c:10022]([c:10021]1[H:10046])[O:10024][C:10025]([H:10048])([H:10049])[H:10050])[H:10047])[C:10017]([H:10042])([H:10043])[C:10016]([H:10040])([H:10041])[C@:10003]2([C:10001](=[O:10002])[C:10006]([C:10007]([C@@:10008]3([C@@:10009]2([C:10010]([C:10011]([C:10012]3=[O:10013])([H:10034])[H:10035])([H:10032])[H:10033])[O:10014][H:10036])[C:10015]([H:10037])([H:10038])[H:10039])([H:10030])[H:10031])([H:10028])[H:10029])[H:10004])[H:10044].[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10009\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC>>[H:20][O:10]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-].C[C@@]12CC[C:11](=[O:10])[C@@H:12]([C@:13]1(CCC2=O)O)CCc3cccc(c3)OC>>[H:20][O:10][C:11](=[C@H:12]CCc1cccc(c1)OC)CC[C@]2(C(=O)CC[C@+:13]2O)C.CC[O-].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4850

---

[H:10045][c:10020]1[c:10019]([c:10018]([c:10023]([c:10022]([c:10021]1[H:10046])[O:10024][C:10025]([H:10048])([H:10049])[H:10050])[H:10047])[C:10017]([H:10042])([H:10043])[C:10016]([H:10040])([H:10041])[C@:10003]2([C:10001](=[O:10002])[C:10006]([C:10007]([C@@:10008]3([C@@:10009]2([C:10010]([C:10011]([C:10012]3=[O:10013])([H:10034])[H:10035])([H:10032])[H:10033])[O:10014][H:10036])[C:10015]([H:10037])([H:10038])[H:10039])([H:10030])[H:10031])([H:10028])[H:10029])[H:10004])[H:10044].[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC>>[H:20][O:10]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][C@@:11]1(C(=O)CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-]>>[H:10][H:20].CC[O-].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23].C[C@@]12CCC(=O)[C@@+:11]([C@]1(CCC2=O)O)CCc3cccc(c3)OC 10,11=10,20;20,21=21,22;22,23=23
4850

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '29\tsigma\t2\t2; 7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-H [H:20][CH:21](C)[O:22][H:23].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H-:23].[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.C[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
4851

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@@:21]12[CH2:20]CC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>CCO.C[C@-:21]1C(=O)CC[C@@]12[C@@H](C(=O)C[CH2:20][O:10]2)CCc3cccc(c3)OC 10=20;20,21=21
4851

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@@]12CCC(=O)[C@H:20]([C@@]1(CCC2=O)[O-:10])[CH2:21]Cc3cccc(c3)OC>>CCO.C[C@@]12CCC(=O)[C@H:20]3[C@]1([O:10]3)CCC2=O.COc1cccc(c1)C[CH2-:21] 10=20;20,21=21
4851

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@@:21]12CCC(=O)[C@H]([C@@:20]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>CCO.C[C@-:21]1CCC(=O)[C@H]([C@:20](=[O:10])CCC1=O)CCc2cccc(c2)OC 10=20;20,21=21
4851

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '41\tsigma\t15\t2; 14\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@:23]2([C@@:22]1([C@@H](C(=O)CC2)CCc3cccc(c3)OC)[O-:10])C.CCO>>[H:20][O:10][C@:22]1=[CH:21]CC(=O)[C@-:23](CCC(=O)[C@H]1CCc2cccc(c2)OC)C.CCO 10=20;20,21=21,22;22,23=23
4851

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@@]12CCC(=O)[C@H]([C@@:21]1([CH2:20]CC2=O)[O-:10])CCc3cccc(c3)OC>>CCO.C[C@@]12CCC(=O)[C@H]([C@@-:21]1[O:10][CH2:20]CC2=O)CCc3cccc(c3)OC 10=20;20,21=21
4851

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '17\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@@:21]12CCC(=O)[C@H]([C@@]1(CC[C:20]2=O)[O-:10])CCc3cccc(c3)OC>>CCO.C[C@-:21]1CCC(=O)[C@H]([C@]12CC[C:20](=O)[O:10]2)CCc3cccc(c3)OC 10=20;20,21=21
4851

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '47\tsigma\t20\t2; 21\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][CH:21](C[C@@H]1C(=O)CC[C@@]2([C@]1(CCC2=O)[O-:10])C)[c:22]3[cH:23]ccc(c3)OC.CCO>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2C[CH:21]=[c:22]3[cH-:23]ccc(c3)OC)C.CCO 10=20;20,21=21,22;22,23=23
4851

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tpi\t23\t2; 24\tpi\t25\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CCO.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3[cH:20][cH:21][cH:22][c:23](c3)OC>>[cH:21]=[cH:22].CCO.C[C@@]12CCC(=O)[C@@H]3[C@@]1(CCC2=O)[O:10][cH:20]c(CC3)c=[c-:23]OC 10=20;20,21=21,22;22,23=23
4851

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t53\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]Oc1cccc(c1)CC[C@@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)[O-:10])C.CCO>>[H-:21].CCO.C[C@@]12CCC(=O)[C@@H]3[C@@]1(CCC2=O)[O:10][CH2:20]Oc4cccc(c4)CC3 10=20;20,21=21
4851

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '45\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](Cc1cccc(c1)OC)[C@@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)[O-:10])C.CCO>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2[CH-:21]Cc3cccc(c3)OC)C.CCO 10=20;20,21=21
4851

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@]12C[CH2:10][C:11](=O)[C@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][CH2:10]C[C@]1(C(=O)CC[C@]1([C@H](CCc2cccc(c2)OC)[C+:11]=O)[O-])C.CC[O-:21] 10,11=10,20;20,21=21
4851

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tpi\t10\t2; 12\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][C@:12]1([C:11](=[O:10])CC[C@@]2([C@]1(CCC2=O)[O-])C)CCc3cccc(c3)OC.[H:20][O:21]CC>>[H+:13].[H:20][O:10][C:11]1=[C@:12]([C@@]2(CCC(=O)[C@@]2(CC1)C)[O-])CCc3cccc(c3)OC.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4851

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('18\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=[O:10])[O-])CCc3cccc(c3)OC>>[H:20][O+:10]=C1CC[C@@]2([C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C)[O-].CC[O-:21] 10=20;20,21=21
4851

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('50\tsigma\t23\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cc(cc(c1)OC)CC[C@@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)[O-])C.[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])CCc3c[c+:11]cc(c3)OC 10,11=10,20;20,21=21
4851

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 9\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][C@:21]1(C(=O)CC[C@@]2([C@:22]1(CCC2=O)[OH:23])C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CCC(=O)[C@:21](=[C@:22]1CCC2=O)CCc3cccc(c3)OC.[OH-:23] 10=20;20,21=21,22;22,23=23
4854

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '32\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C:23](=O)[C@]2([C@@]1([C@@H](C(=O)CC2)CCc3cccc(c3)OC)O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(CCC(=O)[C@H]([C@@]1([CH:21]=[CH2:22])O)CCc2cccc(c2)OC)[C-:23]=O 10=20;20,21=21,22;22,23=23
4854

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 16\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(C(=O)CC[C@@]2([C@]1(CCC2=O)O)C)[CH2:22][CH2:23]c3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CCC(=O)[C@@:21](=[CH2:22])[C@@]1(CCC2=O)O.COc1cccc(c1)[CH2-:23] 10=20;20,21=21,22;22,23=23
4854

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '42\tsigma\t17\t2; 18\tpi\t23\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][CH:21](C[C@@H]1C(=O)CC[C@@]2([C@]1(CCC2=O)O)C)[c:22]3cccc([cH:23]3)OC.CC[O-:10]>>[H:20][O:10]CC.[cH-:23]=c(c=cc=[c:22]=[CH:21]C[C@@H]1C(=O)CC[C@@]2([C@]1(CCC2=O)O)C)OC 10=20;20,21=21,22;22,23=23
4854

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CC[c:20]3[cH:21]ccc(c3)OC>>CC[O:10][c:20]1([cH-:21]ccc(c1)OC)CC[C@@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)O)C 10=20;20,21=21
4854

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t24\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O CC[O-:10].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)[O:21][CH3:20]>>CC[O:10][CH3:20].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)[O-:21] 10=20;20,21=21
4854

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@:10]2([C@]1(CC[C:11]2=O)O)C)CCc3cccc(c3)OC.CC[O-]>>[H:20][C@@:10]1(CC[C:22](=[C@:21]([C@@]1(CC[C+:11]=O)O)CCc2cccc(c2)OC)[O-:23])C.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4854

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@:10]1(CCC2=O)[OH:11])C)CCc3cccc(c3)OC.CC[O-]>>[H:20][C@@:10]12CCC(=O)[C@@]1(CC[C:22](=[C@:21]2CCc3cccc(c3)OC)[O-:23])C.CC[O-].[OH+:11] 10,11=10,20;20,21=21,22;22,23=23
4854

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1([CH2:11][CH2:10]C2=O)O)C)CCc3cccc(c3)OC.CC[O-]>>[H:20][CH2:10]C(=O)[C@@]1(CC[C:22](=[C@:21]([C@@]1([CH2+:11])O)CCc2cccc(c2)OC)[O-:23])C.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4854

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CC[C:11]2=[O:10])O)C)CCc3cccc(c3)OC.CC[O-]>>[H:20][O:10][C+:11]1CC[C@@]2([C@]1(CC[C:22](=[C@:21]2CCc3cccc(c3)OC)[O-:23])C)O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4854

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)[OH:10])C)CCc3cccc(c3)OC.CC[O-]>>[H:20][OH+:10][C@@]12CCC(=O)[C@@]1(CC[C:22](=[C@:21]2CCc3cccc(c3)OC)[O-:23])C.CC[O-] 10=20;20,21=21,22;22,23=23
4854

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('27\tsigma\t26\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[CH3:11][CH2:10][O-]>>[H:20][CH2:10][O-].[CH3+:11].C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4854

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tpi\t21\t2; 22\tsigma\t49\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc([cH:20][c:21]1CC[C@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)[O-:10])C)OC.CCO>>[H-:23].CCO.C[C@@]12CCC(=O)[C@H]3[C@@]1(CCC2=O)[O:10][cH:20]c(cc[c:22][c:21]CC3)OC 10=20;20,21=21,22;22,23=23
4857

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '24\tpi\t25\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C CCO.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cc[cH:20][c:21](c3)OC>>CCO.C[C@@]12CCC(=O)[C@H]3[C@@]1(CCC2=O)[O:10][cH:20]ccc(CC3)c=[c-:21]OC 10=20;20,21=21
4857

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '24\tsigma\t51\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1OC)CC[C@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)[O-:10])C.CCO>>[H-:21].CCO.C[C@@]12CCC(=O)[C@H]3[C@@]1(CCC2=O)[O:10][c:20]4ccc(cc4OC)CC3 10=20;20,21=21
4857

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3ccc[c:20]([cH:21]3)OC>>CCO.C[C@@]12CCC(=O)[C@H]3[C@@]1(CCC2=O)[O:10][c:20]4([cH-:21]c(ccc4)CC3)OC 10=20;20,21=21
4857

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tpi\t10\t2; 12\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O:21]CC.C[C@@]12CC[C:11](=[O:10])[C@@H:12]([C@@]1(CCC2=O)[O-])[CH2:13]Cc3cccc(c3)OC>>[H:20][O:10][C:11]1=[C@H:12][C@@]2(CCC(=O)[C@@]2(CC1)C)[O-].CC[O-:21].COc1cccc(c1)C[CH2+:13] 10,11=10,20;12,13=11,12;20,21=21
4857

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('18\tpi\t17\t2; 16\tsigma\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1([CH2:13][CH2:12][C:11]2=[O:10])[O-])CCc3cccc(c3)OC>>[H:20][O:10][C:11](=[CH2:12])[C@@]1(CCC(=O)[C@@H]([C@@]1([CH2+:13])[O-])CCc2cccc(c2)OC)C.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4857

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@:11]12CCC(=O)[C@@H]([C@@]1(CC[C:10]2=O)[O-])CCc3cccc(c3)OC>>[H:20][C:10](=O)CC[C@]1([C@H](C(=O)CC[C@@+:11]1C)CCc2cccc(c2)OC)[O-].CC[O-:21] 10,11=10,20;20,21=21
4857

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tpi\t18\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CC[C:10]2=[O:11])[O-])CCc3cccc(c3)OC>>[H:20][C:10]1(CC[C@@]2([C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C)[O-])[O+:11].CC[O-:21] 10,11=10,20;20,21=21
4857

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('19\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H:11]([C@@]1(CCC2=O)[O-])[CH2:10]Cc3cccc(c3)OC>>[H:20][CH2:10]Cc1cccc(c1)OC.CC[O-:21].C[C@@]12CCC(=O)[C@H+:11][C@@]1(CCC2=O)[O-] 10,11=10,20;20,21=21
4857

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@]12C[CH2:21][C:20](=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC>>CC[O:10][C:20](=O)[C@H](CCc1cccc(c1)OC)[C@@]2(CCC(=O)[C@]2(C)C[CH2-:21])O 10=20;20,21=21
4860

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@]12[CH2:21][CH2:20]C(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC>>CC[O:10][CH2:20]C(=O)[C@H](CCc1cccc(c1)OC)[C@@]2(CCC(=O)[C@]2(C)[CH2-:21])O 10=20;20,21=21
4860

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '30\tsigma\t7\t2; 6\tsigma\t28\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1[CH:21]([C@]2(C(=O)CC[C@]2([C@H](C1=O)CCc3cccc(c3)OC)O)C)[H:20].CC[O-:10]>>[H-:23].[H:20][O:10]CC.C[C@@]12[CH:21]=[CH:22]C(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC 10=20;20,21=21,22;22,23=23
4860

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '32\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C:23](=O)[C@]2([C@@]1([C@H](C(=O)CC2)CCc3cccc(c3)OC)O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(CCC(=O)[C@@H]([C@@]1([CH:21]=[CH2:22])O)CCc2cccc(c2)OC)[C-:23]=O 10=20;20,21=21,22;22,23=23
4860

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CC[c:21]3[cH:20]ccc(c3)OC>>CC[O:10][cH:20]1ccc(c[c-:21]1CC[C@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)O)C)OC 10=20;20,21=21
4860

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@:10]2([C@]1(CC[C:11]2=O)O)C)CCc3cccc(c3)OC.CC[O-]>>[H:20][C@@:10]1(CC[C:22](=[C@@:21]([C@@]1(CC[C+:11]=O)O)CCc2cccc(c2)OC)[O-:23])C.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4860

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)[CH2:10][CH2:11]c3cccc(c3)OC.CC[O-]>>[H:20][CH2:10][C@:21]1=[C:22](CC[C@@]2([C@]1(CCC2=O)O)C)[O-:23].CC[O-].COc1cccc(c1)[CH2+:11] 10,11=10,20;20,21=21,22;22,23=23
4860

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H-:21].CC[O:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C 10=20;20,21=21
4863

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '7\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_O-C C[CH2:21][OH:20].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>C[CH2-:21].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O:10][OH:20])CCc3cccc(c3)OC 10=20;20,21=21
4863

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t29\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H-:21].C[CH:20](O)[O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C 10=20;20,21=21
4863

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.[CH3:20][C@:21]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>CCO.COc1cccc(c1)CC[C@@H]2C(=O)CC[C@-:21]3[C@@]2(CCC3=O)[O:10][CH3:20] 10=20;20,21=21
4863

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '45\tsigma\t19\t2; 12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](Cc1cccc(c1)OC)[C@@:22]2(C(=O)CC[C@]3([C@@]2(CCC3=O)[O-:10])C)[H:23].CCO>>[H-:23].[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@:22]2=[CH:21]Cc3cccc(c3)OC)C.CCO 10=20;20,21=21,22;22,23=23
4863

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '41\tsigma\t15\t2; 14\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@@:23]2([C@:22]1([C@@H](C(=O)CC2)CCc3cccc(c3)OC)[O-:10])C.CCO>>[H:20][O:10][C@@:22]1=[CH:21]CC(=O)[C@@-:23](CCC(=O)[C@H]1CCc2cccc(c2)OC)C.CCO 10=20;20,21=21,22;22,23=23
4863

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '47\tsigma\t20\t2; 19\tsigma\t45\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](c1cccc(c1)OC)[CH:22]([H:23])[C@@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)[O-:10])C.CCO>>[H-:23].[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2[CH:22]=[CH:21]c3cccc(c3)OC)C.CCO 10=20;20,21=21,22;22,23=23
4863

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CC[c:20]3[cH:21]ccc(c3)OC>>CCO.C[C@]12CCC(=O)[C@@H]3[C@]1(CCC2=O)[O:10][c:20]4([cH-:21]ccc(c4)OC)CC3 10=20;20,21=21
4863

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tpi\t21\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C CCO.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CC[c:21]3cccc([cH:20]3)OC>>CCO.C[C@]12CCC(=O)[C@@H]3[C@]1(CCC2=O)[O:10][cH:20]c(ccc[c-:21]CC3)OC 10=20;20,21=21
4863

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '49\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1CC[C@@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)[O-:10])C)OC.CCO>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cc(cc[c-:21]3)OC)C.CCO 10=20;20,21=21
4863

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@:10]12[CH2:11]CC(=O)[C@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][C@:10]1(C(=O)CC[C@@]1([C@H](CCc2cccc(c2)OC)C(=O)C[CH2+:11])[O-])C.CC[O-:21] 10,11=10,20;20,21=21
4863

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('26\tpi\t21\t2; 20\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-])[CH2:13][CH2:12][c:11]3cccc([cH:10]3)OC>>[H:20][cH:10]=c(c=cc=[c:11]=[CH2:12])OC.CC[O-:21].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-])[CH2+:13] 10,11=10,20;12,13=11,12;20,21=21
4863

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('21\tsigma\t22\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-])CC[c:10]3[cH:11]ccc(c3)OC>>[H:20][c:10]1(cc(cc[cH+:11]1)OC)CC[C@@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)[O-])C.CC[O-:21] 10,11=10,20;20,21=21
4863

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('41\tsigma\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CC(=O)[C@@]2([C@]1([C@@H](C(=O)CC2)CCc3cccc(c3)OC)[O-])C.[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C[C@]12CCC(=O)[C@H]([C@]1([CH+:11]CC2=O)[O-])CCc3cccc(c3)OC 10,11=10,20;20,21=21
4863

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t28\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1C[C@@]2(C(=O)CC[C@@]2([C@@H](C1=O)CCc3cccc(c3)OC)O)C.CC[O-:10]>>[H-:21].CC[O:10][CH:20]1C[C@@]2(C(=O)CC[C@@]2([C@@H](C1=O)CCc3cccc(c3)OC)O)C 10=20;20,21=21
4866

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@:20]12CCC(=O)[C@H]([C@:21]1(CCC2=O)O)CCc3cccc(c3)OC>>CC[O:10][C@:20]1(CCC(=O)[C@H]([C@@-:21](CCC1=O)O)CCc2cccc(c2)OC)C 10=20;20,21=21
4866

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t12\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].C[C@:22]12CCC(=O)[C@H]([C@:23]1(CC[C:21]2=[O:20])O)CCc3cccc(c3)OC>>CC[O:10][O:20][C:21]1=[C@@:22](CCC(=O)[C@H]([C@@-:23](CC1)O)CCc2cccc(c2)OC)C 10=20;20,21=21,22;22,23=23
4866

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@]12CCC(=O)[C@H]([C@:20]1([CH2:21]CC2=O)O)CCc3cccc(c3)OC>>CC[O:10][C@:20]1([C@@H](C(=O)CC[C@]1(C)C(=O)C[CH2-:21])CCc2cccc(c2)OC)O 10=20;20,21=21
4866

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '34\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@@:23]2([C@@H](C(=O)CC[C@@]2(C1=O)C)CCc3cccc(c3)OC)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(CCC(=O)[C@H]([C@-:23]1O)CCc2cccc(c2)OC)C(=O)[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
4866

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)C[CH2:20][c:21]3cccc(c3)OC>>CC[O:10][CH2:20]C[C@@H]1C(=O)CC[C@]2([C@@]1(CCC2=O)O)C.COc1ccc[c-:21]c1 10=20;20,21=21
4866

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '48\tsigma\t25\t2; 24\tsigma\t22\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_O-C [H:20][CH2:21][O:22][c:23]1cccc(c1)CC[C@@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3ccc[c-:23]c3.[CH2:21]=[O:22] 10=20;20,21=21,22;22,23=23
4866

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '40\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](Cc1cccc(c1)OC)[C@@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)[CH-:21]Cc3cccc(c3)OC 10=20;20,21=21
4866

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@:11]1(CCC2=O)[OH:10])C)CCc3cccc(c3)OC.CC[O-]>>[H:20][OH:10].CC[O-].C[C@]12CC[C:22](=[C@:21]([C@+:11]1CCC2=O)CCc3cccc(c3)OC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4866

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('24\tsigma\t25\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)[O:10][CH3:11].CC[O-]>>[H:20][O:10]c1cccc(c1)CC[C@@:21]2=[C:22](CC[C@]3([C@@]2(CCC3=O)O)C)[O-:23].[CH3+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4866

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('21\tpi\t22\t2; 24\tsigma\t25\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > π_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cc[cH:10][c:11](c3)[O:12][CH3:13].CC[O-]>>[H:20][cH:10]=cc=c(c=[c:11]=[O:12])CC[C@@:21]1=[C:22](CC[C@]2([C@@]1(CCC2=O)O)C)[O-:23].[CH3+:13].CC[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4866

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('45\tsigma\t20\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1cc(cc(c1)OC)CC[C@@:21]2([C:22](=[O:23])CC[C@]3([C@@]2(CCC3=O)O)C)[H:20].CC[O-]>>[H:10][H:20].CC[O-].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3c[c+:11]cc(c3)OC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4866

---

[H:10045][c:10020]1[c:10019]([c:10018]([c:10023]([c:10022]([c:10021]1[H:10046])[O:10024][C:10025]([H:10048])([H:10049])[H:10050])[H:10047])[C:10017]([H:10042])([H:10043])[C:10016]([H:10040])([H:10041])[C@@:10003]2([C:10001](=[O:10002])[C:10006]([C:10007]([C@:10008]3([C@@:10009]2([C:10010]([C:10011]([C:10012]3=[O:10013])([H:10034])[H:10035])([H:10032])[H:10033])[O:10014][H:10036])[C:10015]([H:10037])([H:10038])[H:10039])([H:10030])[H:10031])([H:10028])[H:10029])[H:10004])[H:10044].[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10016\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC>>[H:20][O:10]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-].C[C@]12CC[C:11](=[O:10])[C@H:12]([C@]1(CCC2=O)O)[CH2:13]Cc3cccc(c3)OC>>[H:20][O:10][C:11]1=[C@@H:12][C@]2(CCC(=O)[C@]2(CC1)C)O.CC[O-].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23].COc1cccc(c1)C[CH2+:13] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4868

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '6\tsigma\t7\t2; 2\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][CH2:22][CH3:23].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[CH3-:23].[CH2:22]=[O:21] 10=20;20,21=21,22;22,23=23
4869

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '34\tsigma\t4\t2; 5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@:22]12[CH2:23]CC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.CCO>>[H:20][O:10][C@@]1(CCC(=O)[C@@:22]1=[CH2:21])[C@@H](CCc2cccc(c2)OC)C(=O)C[CH2-:23].CCO 10=20;20,21=21,22;22,23=23
4869

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tpi\t17\t2; 5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO.C[C@:22]12[CH2:23]CC(=O)[C@@H]([C@]1(CC[C:21]2=[O:20])[O-:10])CCc3cccc(c3)OC>>CCO.C[C@@:22]1=[C:21]2CC[C@]1([O:10][O:20]2)[C@@H](CCc3cccc(c3)OC)C(=O)C[CH2-:23] 10=20;20,21=21,22;22,23=23
4869

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tpi\t10\t2; 9\tsigma\t39\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1C[C@@]2(C(=O)CC[C@@]2([C@H]([C:21]1=[O:20])CCc3cccc(c3)OC)[O-:10])C.CCO>>[H-:23].CCO.C[C@]12C[CH:22]=[C:21]3[C@@H]([C@]1(CCC2=O)[O:10][O:20]3)CCc4cccc(c4)OC 10=20;20,21=21,22;22,23=23
4869

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20]1(C(=O)CC[C@]2([C@@]1(CCC2=O)[O-:10])C)CCc3cccc(c3)OC.CCO>>[H-:21].CCO.C[C@]12CCC(=O)[C@:20]3([C@@]1([O:10]3)CCC2=O)CCc4cccc(c4)OC 10=20;20,21=21
4869

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t12\t2; 14\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(C(=O)CC[C@]2([C@@:22]1([CH2:23]CC2=O)[O-:10])C)CCc3cccc(c3)OC.CCO>>[H:20][O:10][C@@:22]1=[C@:21](C(=O)CC[C@]1(C)C(=O)C[CH2-:23])CCc2cccc(c2)OC.CCO 10=20;20,21=21,22;22,23=23
4869

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tpi\t17\t2; 16\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO.C[C@]12CCC(=O)[C@@H]([C@]1([CH2:23][CH2:22][C:21]2=[O:20])[O-:10])CCc3cccc(c3)OC>>CCO.C[C@]12CCC(=O)[C@@H]([C@@]1([O:10][O:20][C:21]2=[CH2:22])[CH2-:23])CCc3cccc(c3)OC 10=20;20,21=21,22;22,23=23
4869

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '29\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.C[CH-:21]O 10=20;20,21=21
4869

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '52\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1c(cccc1OC)CC[C@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)[O-:10])C.CCO>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc([c-:21]3)OC)C.CCO 10=20;20,21=21
4869

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][CH2:10][CH3:11].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][CH2:10][O-:21].[CH3+:11].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC 10,11=10,20;20,21=21
4869

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@]12CC[C:10](=O)[C@@H:11]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][C:10](=O)CC[C@@]1(C(=O)CC[C@@]1([C@H+:11]CCc2cccc(c2)OC)[O-])C.CC[O-:21] 10,11=10,20;20,21=21
4869

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tpi\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][O:21]CC.C[C@]12CC[C:11](=[O:10])[C@@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][O:10][C+:11]1CC[C@@]2(C(=O)CC[C@@]2([C@H]1CCc3cccc(c3)OC)[O-])C.CC[O-:21] 10,11=10,20;20,21=21
4869

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('21\tsigma\t20\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])C[CH2:11][c:10]3cccc(c3)OC>>[H:20][c:10]1cccc(c1)OC.CC[O-:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])C[CH2+:11] 10,11=10,20;20,21=21
4869

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('25\tsigma\t26\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])CCc3ccc[c:10]([cH:11]3)OC>>[H:20][c:10]1(cccc([cH+:11]1)CC[C@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)[O-])C)OC.CC[O-:21] 10,11=10,20;20,21=21
4869

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:10031][C:10003]([H:10032])([H:10033])[C:10002]([H:10029])([H:10030])[O:10007][H:10006].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10006\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCO.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CCO.CC[O-:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][O:10]CC.[H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H+:11].[H:20][O:10]CC.CC[O-:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC 10,11=10,20;20,21=21
4871

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][C@@:22]1([C:21](=[O:20])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H-:23].CC[O:10][O:20][C:21]1=[C@:22]([C@]2(CCC(=O)[C@]2(CC1)C)O)CCc3cccc(c3)OC 10=20;20,21=21,22;22,23=23
4872

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].C[C@]12[CH2:23][CH2:22][C:21](=[O:20])[C@@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC>>CC[O:10][O:20][C:21](=[CH2:22])[C@H](CCc1cccc(c1)OC)[C@]2(CCC(=O)[C@@]2(C)[CH2-:23])O 10=20;20,21=21,22;22,23=23
4872

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '30\tsigma\t7\t2; 8\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@@H]([C@@]2([C@:22]1(C(=O)CC2)[CH3:23])O)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.[CH3-:23].COc1cccc(c1)CC[C@H]2C(=O)C[CH:21]=[C@@:22]3[C@@]2(CCC3=O)O 10=20;20,21=21,22;22,23=23
4872

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '34\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@@:23]2([C@H](C(=O)CC[C@@]2(C1=O)C)CCc3cccc(c3)OC)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(CCC(=O)[C@@H]([C@-:23]1O)CCc2cccc(c2)OC)C(=O)[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
4872

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t12\t2; 11\tsigma\t34\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1C[C@@]2([C@H](C(=O)CC[C@@]2([C:21]1=[O:20])C)CCc3cccc(c3)OC)O.CC[O-:10]>>[H-:23].CC[O:10][O:20][C:21]1=[CH:22]C[C@]2([C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C)O 10=20;20,21=21,22;22,23=23
4872

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '47\tsigma\t23\t2; 18\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[c:22]([cH:23]ccc1OC)CC[C@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CC[c:22]3[cH-:23]ccc([c:21]3)OC 10=20;20,21=21,22;22,23=23
4872

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tpi\t18\t2; 19\tpi\t20\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C CC[O-:10].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CC[c:21]3[cH:22][cH:23]cc([cH:20]3)OC>>[cH-:23]=cc(=[cH:20][O:10]CC)OC.[cH:22]=[c:21]CC[C@H]1C(=O)CC[C@]2([C@@]1(CCC2=O)O)C 10=20;20,21=21,22;22,23=23
4872

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tpi\t18\t2; 19\tsigma\t44\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc([cH:20][c:21]1CC[C@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)O)C)OC.CC[O-:10]>>[H-:23].CC[O:10][cH:20]=c(c=c[c:22]=[c:21]CC[C@H]1C(=O)CC[C@]2([C@@]1(CCC2=O)O)C)OC 10=20;20,21=21,22;22,23=23
4872

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@:10]2([C@@]1(CCC2=O)O)[CH3:11])CCc3cccc(c3)OC.CC[O-]>>[H:20][C@:10]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23].[CH3+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4872

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '39\tsigma\t9\t2; 10\tpi\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1C[C@@]2(C(=O)CC[C@]2([C@@H]([C:22]1=[O:23])CCc3cccc(c3)OC)[O-:10])C.CCO>>[H:20][O:10][C@@]12CCC(=O)[C@]1(C[CH:21]=[C:22]([C@H]2CCc3cccc(c3)OC)[O-:23])C.CCO 10=20;20,21=21,22;22,23=23
4875

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t12\t2; 10\tpi\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)[O-:10])C)CCc3cccc(c3)OC.CCO>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CC[C:22](=[C@:21]2CCc3cccc(c3)OC)[O-:23])C.CCO 10=20;20,21=21,22;22,23=23
4875

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tpi\t10\t2; 12\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO.C[C@]12CC[C:21](=[O:20])[C@H:22]([C@@:23]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>CCO.C[C@]12CC[C:21](=[C@@H:22]CCc3cccc(c3)OC)[O:20][O:10][C@-:23]1CCC2=O 10=20;20,21=21,22;22,23=23
4875

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tpi\t21\t2; 20\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C CCO.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])[CH2:23][CH2:22][c:21]3cccc([cH:20]3)OC>>CCO.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O:10][cH:20]=c(c=cc=[c:21]=[CH2:22])OC)[CH2-:23] 10=20;20,21=21,22;22,23=23
4875

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])C[CH2:20][c:21]3cccc(c3)OC>>CCO.C[C@]12CCC(=O)[C@@H]3[C@@]1(CCC2=O)[O:10][CH2:20]C3.COc1ccc[c-:21]c1 10=20;20,21=21
4875

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CC[c:20]3[cH:21]ccc(c3)OC>>CCO.C[C@]12CCC(=O)[C@@H]3[C@@]1(CCC2=O)[O:10][c:20]4([cH-:21]ccc(c4)OC)CC3 10=20;20,21=21
4875

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '50\tsigma\t23\t2; 24\tpi\t25\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1cc(c[c:23]([cH:22]1)OC)CC[C@@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-:10])C.CCO>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc(=c[c:21]=[cH:22])c=[c-:23]OC)C.CCO 10=20;20,21=21,22;22,23=23
4875

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '53\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]Oc1cccc(c1)CC[C@@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-:10])C.CCO>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)O[CH2-:21])C.CCO 10=20;20,21=21
4875

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H:10]([C@@]1(CCC2=O)[O-])[CH2:11]Cc3cccc(c3)OC>>[H][C@@:10]1(C(=O)CC[C@]2([C@]1(CCC2=O)[O-])C)[H:20].CC[O-:21].COc1cccc(c1)C[CH2+:11] 10,11=10,20;20,21=21
4875

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@:11]12CCC(=O)[C@H]([C@@:10]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][C@@:10]1(CCC(=O)[C@@+:11](CCC(=O)[C@H]1CCc2cccc(c2)OC)C)[O-].CC[O-:21] 10,11=10,20;20,21=21
4875

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('15\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@:11]1([CH2:10]CC2=O)[O-])CCc3cccc(c3)OC>>[H:20][CH2:10]CC(=O)[C@]1(CCC(=O)[C@H]([C@@+:11]1[O-])CCc2cccc(c2)OC)C.CC[O-:21] 10,11=10,20;20,21=21
4875

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('26\tpi\t21\t2; 20\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])[CH2:13][CH2:12][c:11]3cccc([cH:10]3)OC>>[H:20][cH:10]=c(c=cc=[c:11]=[CH2:12])OC.CC[O-:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])[CH2+:13] 10,11=10,20;12,13=11,12;20,21=21
4875

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('24\tpi\t25\t2; 27\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π_C-C > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])CCc3cc[cH:10][c:11](c3)[O:12]C>>[H:20][cH:10]=cc=c(c=[c:11]=[O+:12]C)CC[C@@H]1C(=O)CC[C@]2([C@]1(CCC2=O)[O-])C.CC[O-:21] 10,11=10,20;12=11;20,21=21
4875

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('37\tsigma\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CC(=O)[C@H]([C@]2([C@]1(C(=O)CC2)C)[O-])CCc3cccc(c3)OC.[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C[C@]12[CH+:11]CC(=O)[C@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC 10,11=10,20;20,21=21
4875

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '34\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@:23]2([C@@H](C(=O)CC[C@@]2(C1=O)C)CCc3cccc(c3)OC)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(CCC(=O)[C@H]([C@@-:23]1O)CCc2cccc(c2)OC)C(=O)[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
4878

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '34\tsigma\t11\t2; 10\tsigma\t32\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1[CH:22]([C@]2([C@@H](C(=O)CC[C@@]2(C1=O)C)CCc3cccc(c3)OC)O)[H:23].CC[O-:10]>>[H-:23].[H:20][O:10]CC.C[C@]12CCC(=O)[C@H]([C@@]1([CH:22]=[CH:21]C2=O)O)CCc3cccc(c3)OC 10=20;20,21=21,22;22,23=23
4878

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@]12CCC(=O)[C@H]([C@@]1([CH2:21][CH2:20]C2=O)O)CCc3cccc(c3)OC>>CC[O:10][CH2:20]C(=O)[C@]1(CCC(=O)[C@H]([C@@]1([CH2-:21])O)CCc2cccc(c2)OC)C 10=20;20,21=21
4878

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t34\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1C[C@]2([C@@H](C(=O)CC[C@@]2(C1=O)C)CCc3cccc(c3)OC)O.CC[O-:10]>>[H-:21].CC[O:10][CH:20]1C[C@]2([C@@H](C(=O)CC[C@@]2(C1=O)C)CCc3cccc(c3)OC)O 10=20;20,21=21
4878

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tpi\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3cc[cH:21][c:20](c3)OC>>[cH-:21]=cc=c(c=[c:20](OC)[O:10]CC)CC[C@@H]1C(=O)CC[C@]2([C@]1(CCC2=O)O)C 10=20;20,21=21
4878

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)C[CH2:10][c:11]3cccc(c3)OC.CC[O-]>>[H:20][CH2:10]C[C@@:21]1=[C:22](CC[C@]2([C@]1(CCC2=O)O)C)[O-:23].CC[O-].COc1ccc[c+:11]c1 10,11=10,20;20,21=21,22;22,23=23
4878

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('23\tpi\t18\t2; 17\tsigma\t42\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_C-C > σ^*_H-C > π^*_C=O [H:13][CH:12](C[C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)[H:20])[c:11]3cccc([cH:10]3)OC.CC[O-]>>[H+:13].[H:20][cH:10]=c(c=cc=[c:11]=[CH:12]C[C@@:21]1=[C:22](CC[C@]2([C@]1(CCC2=O)O)C)[O-:23])OC.CC[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4878

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('22\tsigma\t24\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3ccc[c:10](c3)[O:11]C.CC[O-]>>[H:20][c:10]1cccc(c1)CC[C@@:21]2=[C:22](CC[C@]3([C@]2(CCC3=O)O)C)[O-:23].CC[O-].C[O+:11] 10,11=10,20;20,21=21,22;22,23=23
4878

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('30\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1C[C:22](=[O:23])[C@@:21]([C@]2([C@]1(C(=O)CC2)C)O)([H:20])CCc3cccc(c3)OC.CC[O-]>>[H:10][H:20].CC[O-].C[C@]12[CH+:11]C[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4878

---

[H:10045][c:10020]1[c:10019]([c:10018]([c:10023]([c:10022]([c:10021]1[H:10046])[O:10024][C:10025]([H:10048])([H:10049])[H:10050])[H:10047])[C:10017]([H:10042])([H:10043])[C:10016]([H:10040])([H:10041])[C@@:10003]2([C:10001](=[O:10002])[C:10006]([C:10007]([C@:10008]3([C@:10009]2([C:10010]([C:10011]([C:10012]3=[O:10013])([H:10034])[H:10035])([H:10032])[H:10033])[O:10014][H:10036])[C:10015]([H:10037])([H:10038])[H:10039])([H:10030])[H:10031])([H:10028])[H:10029])[H:10004])[H:10044].[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10016\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC>>[H:20][O:10]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-].C[C@]12CC[C:11](=[O:10])[C@H:12]([C@@]1(CCC2=O)O)[CH2:13]Cc3cccc(c3)OC>>[H:20][O:10][C:11]1=[C@@H:12][C@@]2(CCC(=O)[C@]2(CC1)C)O.CC[O-].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23].COc1cccc(c1)C[CH2+:13] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4880

---

[H:10045][c:10020]1[c:10019]([c:10018]([c:10023]([c:10022]([c:10021]1[H:10046])[O:10024][C:10025]([H:10048])([H:10049])[H:10050])[H:10047])[C:10017]([H:10042])([H:10043])[C:10016]([H:10040])([H:10041])[C@@:10003]2([C:10001](=[O:10002])[C:10006]([C:10007]([C@:10008]3([C@:10009]2([C:10010]([C:10011]([C:10012]3=[O:10013])([H:10034])[H:10035])([H:10032])[H:10033])[O:10014][H:10036])[C:10015]([H:10037])([H:10038])[H:10039])([H:10030])[H:10031])([H:10028])[H:10029])[H:10004])[H:10044].[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC>>[H:20][O:10]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][C@:12]1([C:11](=[O:10])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-]>>[H+:13].[H:20][O:10][C:11]1=[C@:12]([C@@]2(CCC(=O)[C@]2(CC1)C)O)CCc3cccc(c3)OC.CC[O-].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4880

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t31\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CO.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H-:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O:10][CH2:20]CO)CCc3cccc(c3)OC 10=20;20,21=21
4881

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t39\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1C[C@@]2(C(=O)CC[C@]2([C@H](C1=O)CCc3cccc(c3)OC)[O-:10])C.CCO>>[H-:21].CCO.C[C@]12C[CH:20]3C(=O)[C@@H]([C@]1([O:10]3)CCC2=O)CCc4cccc(c4)OC 10=20;20,21=21
4881

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '45\tsigma\t19\t2; 12\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](Cc1cccc(c1)OC)[C@H:22]2[C:23](=O)CC[C@]3([C@]2(CCC3=O)[O-:10])C.CCO>>[H:20][O:10][C@]1(CCC(=O)[C@@]1(C)CC[C-:23]=O)[C@H:22]=[CH:21]Cc2cccc(c2)OC.CCO 10=20;20,21=21,22;22,23=23
4881

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20]1(C(=O)CC[C@]2([C@]1(CCC2=O)[O-:10])C)CCc3cccc(c3)OC.CCO>>[H-:21].CCO.C[C@]12CCC(=O)[C@:20]3([C@]1([O:10]3)CCC2=O)CCc4cccc(c4)OC 10=20;20,21=21
4881

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tpi\t10\t2; 12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][C@@:22]1([C:21](=[O:20])CC[C@]2([C@]1(CCC2=O)[O-:10])C)CCc3cccc(c3)OC.CCO>>[H-:23].CCO.C[C@]12CC[C:21]3=[C@:22]([C@@]1(CCC2=O)[O:10][O:20]3)CCc4cccc(c4)OC 10=20;20,21=21,22;22,23=23
4881

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21]1(C(=O)CC[C@]2([C@]1(CCC2=O)[O-:10])C)CCc3cccc(c3)OC.CCO>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@-:21]2CCc3cccc(c3)OC)C.CCO 10=20;20,21=21
4881

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@]12CCC(=O)[C@@H]([C@@:20]1([CH2:21]CC2=O)[O-:10])CCc3cccc(c3)OC>>CCO.C[C@@]1(CCC(=O)[C@@H]([C@:20]1=[O:10])CCc2cccc(c2)OC)C(=O)C[CH2-:21] 10=20;20,21=21
4881

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '43\tsigma\t16\t2; 15\tsigma\t41\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1[CH:22]([C@]2([C@H](C(=O)CC[C@@]2(C1=O)C)CCc3cccc(c3)OC)[O-:10])[H:23].CCO>>[H-:23].[H:20][O:10][C@@]12[CH:22]=[CH:21]C(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CCO 10=20;20,21=21,22;22,23=23
4881

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tpi\t17\t2; 16\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO.C[C@]12CCC(=O)[C@@H]([C@@]1([CH2:23][CH2:22][C:21]2=[O:20])[O-:10])CCc3cccc(c3)OC>>CCO.C[C@]12CCC(=O)[C@@H]([C@]1([O:10][O:20][C:21]2=[CH2:22])[CH2-:23])CCc3cccc(c3)OC 10=20;20,21=21,22;22,23=23
4881

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])[CH2:20][CH2:21]c3cccc(c3)OC>>CCO.C[C@]12CCC(=O)[C@H]3[C@@]1(CCC2=O)[O:10][CH2:20]3.COc1cccc(c1)[CH2-:21] 10=20;20,21=21
4881

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])C[CH2:20][c:21]3cccc(c3)OC>>CCO.C[C@]12CCC(=O)[C@H]3[C@@]1(CCC2=O)[O:10][CH2:20]C3.COc1ccc[c-:21]c1 10=20;20,21=21
4881

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '52\tsigma\t26\t2; 21\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[c:22]([cH:23]ccc1OC)CC[C@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-:10])C.CCO>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CC[c:22]3[cH-:23]ccc([c:21]3)OC)C.CCO 10=20;20,21=21,22;22,23=23
4881

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tpi\t21\t2; 22\tpi\t23\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CCO.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CC[c:21]3[cH:22][cH:23]cc([cH:20]3)OC>>[cH-:23]=cc(=[cH:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CC[c:21]=[cH:22])C)OC.CCO 10=20;20,21=21,22;22,23=23
4881

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '51\tsigma\t24\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1OC)CC[C@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-:10])C.CCO>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cc[c-:21]c(c3)OC)C.CCO 10=20;20,21=21
4881

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@]12[CH2:10][CH2:11]C(=O)[C@@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][CH2:10][C@@]1(C(=O)CC[C@]1([C@@H](CCc2cccc(c2)OC)C(=O)[CH2+:11])[O-])C.CC[O-:21] 10,11=10,20;20,21=21
4881

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('15\tsigma\t16\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1([CH2:10][CH2:11]C2=O)[O-])CCc3cccc(c3)OC>>[H:20][CH2:10][C@]1([C@H](C(=O)CC[C@]1(C)C(=O)[CH2+:11])CCc2cccc(c2)OC)[O-].CC[O-:21] 10,11=10,20;20,21=21
4881

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('24\tpi\t25\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CCc3cc[cH:10][c:11](c3)OC>>[H:20][cH:10]=cc=c(c=[c+:11]OC)CC[C@H]1C(=O)CC[C@]2([C@]1(CCC2=O)[O-])C.CC[O-:21] 10,11=10,20;20,21=21
4881

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('28\tsigma\t27\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)[O:11][CH3:10]>>[H:20][CH3:10].CC[O-:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)[O+:11] 10,11=10,20;20,21=21
4881

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:10031][C:10003]([H:10032])([H:10033])[C:10002]([H:10029])([H:10030])[O:10007][H:10006].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10002\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCO.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CCO.CC[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]CC.C[CH2:11][OH:10].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][OH:10].C[CH2+:11].CC[O-:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC 10,11=10,20;20,21=21
4883

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '30\tsigma\t7\t2; 6\tsigma\t28\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1[CH:21]([C@@]2(C(=O)CC[C@]2([C@H](C1=O)CCc3cccc(c3)OC)O)C)[H:20].CC[O-:10]>>[H-:23].[H:20][O:10]CC.C[C@]12[CH:21]=[CH:22]C(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC 10=20;20,21=21,22;22,23=23
4884

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 9\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(C(=O)CC[C@:23]2([C@:22]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@-:23]1CCC(=O)[C@@:21](=[C@:22](CCC1=O)O)CCc2cccc(c2)OC 10=20;20,21=21,22;22,23=23
4884

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@]12CCC(=O)[C@@H]([C@@]1([CH2:20][CH2:21]C2=O)O)CCc3cccc(c3)OC>>CC[O:10][CH2:20][C@]1([C@H](C(=O)CC[C@]1(C)C(=O)[CH2-:21])CCc2cccc(c2)OC)O 10=20;20,21=21
4884

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '34\tsigma\t11\t2; 10\tsigma\t32\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1[CH:22]([C@]2([C@H](C(=O)CC[C@@]2(C1=O)C)CCc3cccc(c3)OC)O)[H:23].CC[O-:10]>>[H-:23].[H:20][O:10]CC.C[C@]12CCC(=O)[C@@H]([C@@]1([CH:22]=[CH:21]C2=O)O)CCc3cccc(c3)OC 10=20;20,21=21,22;22,23=23
4884

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@]12CCC(=O)[C@@H]([C@@]1([CH2:21][CH2:20]C2=O)O)CCc3cccc(c3)OC>>CC[O:10][CH2:20]C(=O)[C@]1(CCC(=O)[C@@H]([C@@]1([CH2-:21])O)CCc2cccc(c2)OC)C 10=20;20,21=21
4884

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC[O-:10].C[C@]12CCC(=O)[C@@H]([C@@:21]1(CCC2=O)[OH:20])CCc3cccc(c3)OC>>CC[O:10][OH:20].C[C@]12CCC(=O)[C@@H]([C@@-:21]1CCC2=O)CCc3cccc(c3)OC 10=20;20,21=21
4884

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tpi\t19\t2; 18\tpi\t23\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C CC[O-:10].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CC[c:22]3[cH:21][cH:20]cc([cH:23]3)OC>>[cH-:23]=c(c=[cH:20][O:10]CC)OC.[cH:21]=[c:22]CC[C@H]1C(=O)CC[C@]2([C@]1(CCC2=O)O)C 10=20;20,21=21,22;22,23=23
4884

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t47\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1c(cccc1OC)CC[C@H]2C(=O)CC[C@]3([C@]2(CCC3=O)O)C.CC[O-:10]>>[H-:21].CC[O:10][c:20]1c(cccc1OC)CC[C@H]2C(=O)CC[C@]3([C@]2(CCC3=O)O)C 10=20;20,21=21
4884

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '45\tsigma\t20\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][c:21]1cc(cc(c1)OC)CC[C@H]2C(=O)CC[C@]3([C@]2(CCC3=O)O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3c[c-:21]cc(c3)OC 10=20;20,21=21
4884

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@:10]2([C@]1(CCC2=O)O)[CH3:11])CCc3cccc(c3)OC.CC[O-]>>[H:20][C@:10]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23].[CH3+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4884

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('21\tpi\t22\t2; 23\tpi\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > π_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CC[c:13]3cc[cH:10][c:11]([cH:12]3)OC.CC[O-]>>[H:20][cH:10]=cc=[c+:13]CC[C@:21]1=[C:22](CC[C@]2([C@]1(CCC2=O)O)C)[O-:23].[cH:12]=[c:11]OC.CC[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4884

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('51\tsigma\t26\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC>>[H:20][H:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23].[CH2+:11]C[O-] 10,11=10,20;20,21=21,22;22,23=23
4884

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:10051][C:10026]([H:10052])([H:10053])[C:10027]([H:10054])([H:10055])[O-:10005].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10027\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-].CC[O-:10]>>[H:20][O:10]CC.CC[O-].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C C[CH2:21][O-:20].CC[O-:10].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC>>C[CH2-:21].CC[O:10][O-:20].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC 10=20;20,21=21
4885

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '5\tsigma\t28\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20](C)O.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H-:21].C[CH:20]([CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC)O 10,11=10,20;12=11;20,21=21
4887

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '13\tsigma\t36\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20]1CC(=O)[C@@](C1=O)(C)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12].CCO>>[H-:21].CCO.C[C@]12C[CH:10]([CH:20](C1=O)CC2=O)[C:11](=[O:12])CCCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
4887

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '18\tsigma\t4\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCO.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/[CH2:21][CH2:20]Cc2cccc(c2)OC)\[O-:12]>>CCO.C[C@]1(C(=O)CCC1=O)C[CH:10]([CH2:20]Cc2cccc(c2)OC)[C:11](=[O:12])[CH2-:21] 10,11=10,20;12=11;20,21=21
4887

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '19\tsigma\t18\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCO.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/C[CH2:21][CH2:20]c2cccc(c2)OC)\[O-:12]>>CCO.C[C@]1(C(=O)CCC1=O)C[CH:10]([CH2:20]c2cccc(c2)OC)[C:11](=[O:12])C[CH2-:21] 10,11=10,20;12=11;20,21=21
4887

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '49\tsigma\t21\t2; 22\tsigma\t23\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1CCC/[C:11](=[CH:10]/C[C@@]2(C(=O)CCC2=O)C)/[O-:12])OC.CCO>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2c[c]([cH-:23][cH:22][c:21]2)OC.CCO 10,11=10,20;12=11;20,21=21,22;22,23=23
4887

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '23\tsigma\t22\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C:C CCO.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2c[cH:21][cH:20]c(c2)OC)\[O-:12]>>CCO.C[C@]1(C(=O)CCC1=O)C[CH:10]2[cH:20]3[cH-:21]cc(cc3OC)CCC[C:11]2=[O:12] 10,11=10,20;12=11;20,21=21
4887

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '21\tpi\t22\t2; 23\tpi\t24\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C > π^*_C-C CCO.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2[cH:20][cH:21][cH:22][c:23](c2)OC)\[O-:12]>>[cH:21]=[cH:22].CCO.C[C@]1(C(=O)CCC1=O)C[CH:10]2[cH:20]c(CCC[C:11]2=[O:12])c=[c-:23]OC 10,11=10,20;12=11;20,21=21,22;22,23=23
4887

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '25\tpi\t20\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C CCO.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCC[c:21]2cccc([cH:20]2)OC)\[O-:12]>>CCO.C[C@]1(C(=O)CCC1=O)C[CH:10]2[cH:20]c(ccc[c-:21]CCC[C:11]2=[O:12])OC 10,11=10,20;12=11;20,21=21
4887

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '25\tsigma\t52\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][c:20]1c(cccc1OC)CCC/[C:11](=[CH:10]/C[C@@]2(C(=O)CCC2=O)C)/[O-:12].CCO>>[H-:21].CCO.C[C@]1(C(=O)CCC1=O)C[CH:10]2[c:20]3c(cccc3OC)CCC[C:11]2=[O:12] 10,11=10,20;12=11;20,21=21
4887

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '28\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21](C)O.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.C[CH-:21]O 10,11=10,20;12=11;20,21=21
4887

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('5\tsigma\t28\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_H-O [H:11][CH:10](C)[O:21][H:20].C[C@]1(C(=O)CCC1=O)C/C=C(/CCCc2cccc(c2)OC)\[O-]>>[H+:11].[H:20][CH:10](C)[O-:21].C[C@]1(C(=O)CCC1=O)C/C=C(/CCCc2cccc(c2)OC)\[O-] 10,11=10,20;20,21=21
4887

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('12\tpi\t11\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
π_O=C > σ^*_H-O [H:20][O:21]CC.C[C@]1(C(=O)CC[C:11]1=[O:10])C/C=C(/CCCc2cccc(c2)OC)\[O-]>>[H:20][O:10][C+:11]1CCC(=O)[C@@]1(C)C/C=C(/CCCc2cccc(c2)OC)\[O-].CC[O-:21] 10,11=10,20;20,21=21
4887

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('25\tpi\t20\t2; 21\tpi\t22\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
π_C-C > π_C-C > σ^*_H-O [H:20][O:21]CC.C[C@]1(C(=O)CCC1=O)C/C=C(/CCC[c:11]2[cH:12][cH:13]cc([cH:10]2)OC)\[O-]>>[H:20][cH:10]=c(c=[cH+:13])OC.[cH:12]=[c:11]CCC/C(=C/C[C@@]1(C(=O)CCC1=O)C)/[O-].CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4887

---

[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('28\tsigma\t5\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)[O:21][H:20].C[C@]1(C(=O)CCC1=O)C/C=C(/CCCc2cccc(c2)OC)\[O-]>>[H:10][H:20].C[CH+:11][O-:21].C[C@]1(C(=O)CCC1=O)C/C=C(/CCCc2cccc(c2)OC)\[O-] 10,11=10,20;20,21=21
4887

---

[H:10050][c:10022]1[c:10021]([c:10020]([c:10025]([c:10024]([c:10023]1[H:10051])[O:10026][C:10027]([H:10053])([H:10054])[H:10055])[H:10052])[C:10019]([H:10047])([H:10048])[C:10018]([H:10045])([H:10046])[C:10004]([H:10043])([H:10044])/[C:10003](=[C:10002](\[H:10042])/[C:10017]([H:10040])([H:10041])[C@@:10010]2([C:10015](=[O:10016])[C:10014]([C:10013]([C:10011]2=[O:10012])([H:10036])[H:10037])([H:10038])[H:10039])[C:10009]([H:10033])([H:10034])[H:10035])/[O-:10001])[H:10049].[H:50][c:22]1[c:21]([c:20]([c:25]([c:24]([c:23]1[H:51])[O:26][C:27]([H:53])([H:54])[H:55])[H:52])[C:19]([H:47])([H:48])[C:18]([H:45])([H:46])[C:4]([H:43])([H:44])/[C:3](=[C:2](\[H:42])/[C:17]([H:40])([H:41])[C@@:10]2([C:15](=[O:16])[C:14]([C:13]([C:11]2=[O:12])([H:36])[H:37])([H:38])[H:39])[C:9]([H:33])([H:34])[H:35])/[O-:1])[H:49].[H:30][C:6]([H:31])([H:32])[C:5]([H:28])([H:29])[O:8][H:7]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10003\tpi\t10002\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]CC.C[C@]1(C(=O)CCC1=O)C/C=C(/CCCc2cccc(c2)OC)\[O-].C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.CC[O-:21].C[C@]1(C(=O)CCC1=O)C/C=C(/CCCc2cccc(c2)OC)\[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C CCO.C[C@]1(C(=O)CCC1=O)C/[CH:21]=[C:20](/CCCc2cccc(c2)OC)\[O-].C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>CCO.C[C@]1(C(=O)CCC1=O)C[CH-:21][C:20](CCCc2cccc(c2)OC)([CH:10](C[C@@]3(C(=O)CCC3=O)C)[C:11](=[O:12])CCCc4cccc(c4)OC)[O-] 10,11=10,20;12=11;20,21=21
4888

---

[H:34][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:35])[O:14][C:15]([H:37])([H:38])[H:39])[H:36])[C:7]([H:31])([H:32])[C:6]([H:29])([H:30])[C:3]([H:4])([H:28])[C:1](=[O:2])[C:16]([H:40])([H:41])[C:17]([H:42])([H:43])[C@@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:44])[H:45])([H:46])[H:47])[C:25]([H:48])([H:49])[H:50])[H:33].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '35\tsigma\t11\t2; 10\tpi\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@@]2(C(=O)CCC2=O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]c(cc1OC)CCCC(=O)CC[C@@]2(C(=O)CCC2=O)C.CC[O-:10]>>[H:20][O:10]CC.[cH-:23]=c(c=c([c:21]=[cH:22])OC)CCCC(=O)CC[C@@]1(C(=O)CCC1=O)C 10=20;20,21=21,22;22,23=23
4890

---

[H:34][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:35])[O:14][C:15]([H:37])([H:38])[H:39])[H:36])[C:7]([H:31])([H:32])[C:6]([H:29])([H:30])[C:3]([H:4])([H:28])[C:1](=[O:2])[C:16]([H:40])([H:41])[C:17]([H:42])([H:43])[C@@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:44])[H:45])([H:46])[H:47])[C:25]([H:48])([H:49])[H:50])[H:33].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@@]2(C(=O)CCC2=O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].C[C@]1(C(=O)CCC1=O)CCC(=O)CCCc2ccc[c:20]([cH:21]2)OC>>CC[O:10][c:20]1([cH-:21]c(ccc1)CCCC(=O)CC[C@@]2(C(=O)CCC2=O)C)OC 10=20;20,21=21
4890

---

[H:34][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:35])[O:14][C:15]([H:37])([H:38])[H:39])[H:36])[C:7]([H:31])([H:32])[C:6]([H:29])([H:30])[C:3]([H:4])([H:28])[C:1](=[O:2])[C:16]([H:40])([H:41])[C:17]([H:42])([H:43])[C@@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:44])[H:45])([H:46])[H:47])[C:25]([H:48])([H:49])[H:50])[H:33].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '54\tsigma\t27\t2; 26\tsigma\t51\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@@]2(C(=O)CCC2=O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].C[C@]1(C(=O)CCC1=O)CCC(=O)CCCc2cccc(c2)OC>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].C[C@]1(C(=O)CCC1=O)CCC(=O)CCCc2cccc(c2)OC 10=20;20,21=21,22;22,23=23
4890

---

[H:34][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:35])[O:14][C:15]([H:37])([H:38])[H:39])[H:36])[C:7]([H:31])([H:32])[C:6]([H:29])([H:30])[C:3]([H:4])([H:28])[C:1](=[O:2])[C:16]([H:40])([H:41])[C:17]([H:42])([H:43])[C@@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:44])[H:45])([H:46])[H:47])[C:25]([H:48])([H:49])[H:50])[H:33].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@@]2(C(=O)CCC2=O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](CC[c:11]1[cH:10]ccc(c1)OC)[C:22](=[O:23])CC[C@@]2(C(=O)CCC2=O)C.CC[O-]>>[H:20][cH:10]1ccc(c[c+:11]1CC[CH:21]=[C:22](CC[C@@]2(C(=O)CCC2=O)C)[O-:23])OC.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4890

---

[H:34][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:35])[O:14][C:15]([H:37])([H:38])[H:39])[H:36])[C:7]([H:31])([H:32])[C:6]([H:29])([H:30])[C:3]([H:4])([H:28])[C:1](=[O:2])[C:16]([H:40])([H:41])[C:17]([H:42])([H:43])[C@@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:44])[H:45])([H:46])[H:47])[C:25]([H:48])([H:49])[H:50])[H:33].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('20\tpi\t19\t2; 21\tsigma\t22\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@@]2(C(=O)CCC2=O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@@]2(C(=O)[CH2:13][CH2:12][C:11]2=[O:10])C.CC[O-]>>[H:20][O:10][C:11](=[CH2:12])[C@](C)(CC[C:22](=[CH:21]CCc1cccc(c1)OC)[O-:23])C(=O)[CH2+:13].CC[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4890

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '20\tpi\t19\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C C[C@@]1(C(=O)CCC1=O)CC/[C:11](=[CH:10]/CCc2cc[cH:21][c:20](c2)OC)/[O-:12]>>[cH-:21]=cc=c1c[c:20]([CH:10](CC1)[C:11](=[O:12])CC[C@]2(C(=O)CCC2=O)C)OC 10,11=10,20;12=11;20,21=21
4893

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '20\tsigma\t22\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O C[C@@]1(C(=O)CCC1=O)CC/[C:11](=[CH:10]/CCc2ccc[c:20](c2)[O:21]C)/[O-:12]>>C[C@@]1(C(=O)CCC1=O)CC[C:11](=[O:12])[CH:10]2CCc3ccc[c:20]2c3.C[O-:21] 10,11=10,20;12=11;20,21=21
4893

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t11\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O C[C@@]1([C:20](=[O:21])[CH2:11][CH2:10]C1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-]>>C[C@]1(C(=O)[CH2:10][C:20]1([CH2+:11])[O-:21])CC/C(=C/CCc2cccc(c2)OC)/[O-] 10,11=10,20;20,21=21
4893

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t27\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]1C[C:20](=[O:21])[C@](C1=O)(C)CC/C(=C/CCc2cccc(c2)OC)/[O-]>>[H+:11].C[C@]1(C(=O)[CH:10]2[C:20]1(C2)[O-:21])CC/C(=C/CCc3cccc(c3)OC)/[O-] 10,11=10,20;20,21=21
4893

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tsigma\t31\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](C/C(=C/CCc1cccc(c1)OC)/[O-])[C@]2([C:20](=[O:21])CCC2=O)C>>[H+:11].C[C@]12[CH:10]([C:20]1(CCC2=O)[O-:21])C/C(=C/CCc3cccc(c3)OC)/[O-] 10,11=10,20;20,21=21
4893

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_O-C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=C/CCc2cccc(c2)OC)/[O-:10]>>C[C@]1(C(=O)CC[C:20]1([O-:21])[O-:10])CC/[C+:11]=C/CCc2cccc(c2)OC 10,11=10,20;20,21=21
4893

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t1\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C[C@@:20]1([C:21](=O)CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@:20]1(CC[C:11](=[O:12])[CH:10]1CCc2cccc(c2)OC)C(=O)CC[C-:21]=O 10,11=10,20;12=11;20,21=21
4897

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '18\tpi\t17\t2; 16\tpi\t21\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C > π^*_C-C C[C@@]1(C(=O)CCC1=O)CC/[C:11](=[CH:10]/CC[c:22]2[cH:21][cH:20]cc([cH:23]2)OC)/[O-:12]>>[cH-:23]=c(c=[cH:20][CH:10](CC[c:22]=[cH:21])[C:11](=[O:12])CC[C@]1(C(=O)CCC1=O)C)OC 10,11=10,20;12=11;20,21=21,22;22,23=23
4897

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '42\tsigma\t19\t2; 20\tsigma\t22\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][c:21]1ccc(c[c:22]1[O:23]C)CC/[CH:10]=[C:11](/CC[C@]2(C(=O)CCC2=O)C)\[O-:12]>>[H:20][CH:10](CCc1cc[c:21][c:22]c1)[C:11](=[O:12])CC[C@]2(C(=O)CCC2=O)C.C[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
4897

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t27\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]1C[C:20](=[O:21])[C@](C1=O)(C)CC/C(=C/CCc2cccc(c2)OC)/[O-]>>[H+:11].C[C@]1(C(=O)[CH:10]2[C:20]1(C2)[O-:21])CC/C(=C/CCc3cccc(c3)OC)/[O-] 10,11=10,20;20,21=21
4897

---

[H:10041][c:10018]1[c:10017]([c:10016]([c:10021]([c:10020]([c:10019]1[H:10042])[O:10022][C:10023]([H:10044])([H:10045])[H:10046])[H:10043])[C:10015]([H:10038])([H:10039])[C:10014]([H:10036])([H:10037])/[C:10007](=[C:10008](/[C:10013]([H:10033])([H:10034])[C:10012]([H:10031])([H:10032])[C@:10004]2([C:10001](=[O:10002])[C:10011]([C:10010]([C:10005]2=[O:10006])([H:10027])[H:10028])([H:10029])[H:10030])[C:10003]([H:10024])([H:10025])[H:10026])\[O-:10009])/[H:10035])[H:10040].[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10035\tsigma\t10007\t2; 10008\tsigma\t10013\t2')
n_O > π_C=C > π^*_C=O C[C@@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-].C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC.C[C@@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=[C:22](\[CH2:23]C[C@]1(C(=O)CCC1=O)C)/[O-])/CCc2cccc(c2)OC.C[C@@]1(C(=O)CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>[H:20][CH:10](CCc1cccc(c1)OC)[C:11](=[O:12])CC[C@]2(C(=O)CCC2=O)C.C[C@@]1(C(=O)CCC1=O)C[CH2-:23].COc1cccc(c1)CC[C:21]#[C:22][O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
4898

---

[H:10041][c:10018]1[c:10017]([c:10016]([c:10021]([c:10020]([c:10019]1[H:10042])[O:10022][C:10023]([H:10044])([H:10045])[H:10046])[H:10043])[C:10015]([H:10038])([H:10039])[C:10014]([H:10036])([H:10037])/[C:10007](=[C:10008](/[C:10013]([H:10033])([H:10034])[C:10012]([H:10031])([H:10032])[C@:10004]2([C:10001](=[O:10002])[C:10011]([C:10010]([C:10005]2=[O:10006])([H:10027])[H:10028])([H:10029])[H:10030])[C:10003]([H:10024])([H:10025])[H:10026])\[O-:10009])/[H:10035])[H:10040].[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-].C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC.C[C@@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-] 10,11=10,20;12=11;20,21=21
π_O=C > π^*_C=O C[C@@]1([C:11](=[O:10])CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-].C[C@@]1([C:20](=[O:21])CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-]>>C[C@]1(C(=O)CC[C+:11]1[O:10][C:20]2(CCC(=O)[C@@]2(C)CC/C(=C/CCc3cccc(c3)OC)/[O-])[O-:21])CC/C(=C/CCc4cccc(c4)OC)/[O-] 10,11=10,20;20,21=21
4899

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '6\tsigma\t7\t2; 2\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][CH2:22][CH3:23].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[CH3-:23].[CH2:22]=[O:21] 10=20;20,21=21,22;22,23=23
4901

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '34\tsigma\t4\t2; 5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@:22]12[CH2:23]CC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.CCO>>[H:20][O:10][C@@]1(CCC(=O)[C@@:22]1=[CH2:21])[C@H](CCc2cccc(c2)OC)C(=O)C[CH2-:23].CCO 10=20;20,21=21,22;22,23=23
4901

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@]12[CH2:21][CH2:20]C(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>CCO.C[C@]1(C(=O)CC[C@]12[C@@H](C(=O)[CH2:20][O:10]2)CCc3cccc(c3)OC)[CH2-:21] 10=20;20,21=21
4901

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t12\t2; 14\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(C(=O)CC[C@]2([C@@:22]1([CH2:23]CC2=O)[O-:10])C)CCc3cccc(c3)OC.CCO>>[H:20][O:10][C@@:22]1=[C@@:21](C(=O)CC[C@]1(C)C(=O)C[CH2-:23])CCc2cccc(c2)OC.CCO 10=20;20,21=21,22;22,23=23
4901

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t41\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC(=O)[C@@]2([C@]1([C@@H](C(=O)CC2)CCc3cccc(c3)OC)[O-:10])C.CCO>>[H-:21].CCO.C[C@]12CCC(=O)[C@H]([C@@]13[CH:20]([O:10]3)CC2=O)CCc4cccc(c4)OC 10=20;20,21=21
4901

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '47\tsigma\t20\t2; 19\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C@@H:23]1C(=O)CC[C@]2([C@@]1(CCC2=O)[O-:10])C)c3cccc(c3)OC.CCO>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H-:23]2)C.CCO.COc1cccc(c1)[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
4901

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t47\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C[C@@H]1C(=O)CC[C@]2([C@@]1(CCC2=O)[O-:10])C)c3cccc(c3)OC.CCO>>[H-:21].CCO.C[C@]12CCC(=O)[C@@H]3[C@]1(CCC2=O)[O:10][CH:20](C3)c4cccc(c4)OC 10=20;20,21=21
4901

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t49\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1CC[C@@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)[O-:10])C)OC.CCO>>[H-:21].CCO.C[C@]12CCC(=O)[C@@H]3[C@]1(CCC2=O)[O:10][c:20]4ccc(cc4CC3)OC 10=20;20,21=21
4901

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '23\tsigma\t50\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cc(cc(c1)OC)CC[C@@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)[O-:10])C.CCO>>[H-:21].CCO.C[C@]12CCC(=O)[C@@H]3[C@]1(CCC2=O)[O:10][c:20]4cc(cc(c4)OC)CC3 10=20;20,21=21
4901

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '29\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.C[CH-:21]O 10=20;20,21=21
4901

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@:11]12[CH2:10]CC(=O)[C@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][CH2:10]CC(=O)[C@@H](CCc1cccc(c1)OC)[C@]2(CCC(=O)[C@+:11]2C)[O-].CC[O-:21] 10,11=10,20;20,21=21
4901

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@]12[CH2:10][CH2:11]C(=O)[C@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][CH2:10][C@@]1(C(=O)CC[C@@]1([C@H](CCc2cccc(c2)OC)C(=O)[CH2+:11])[O-])C.CC[O-:21] 10,11=10,20;20,21=21
4901

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@]12CC[C:10](=O)[C@H:11]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][C:10](=O)CC[C@@]1(C(=O)CC[C@@]1([C@@H+:11]CCc2cccc(c2)OC)[O-])C.CC[O-:21] 10,11=10,20;20,21=21
4901

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tpi\t10\t2; 12\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O:21]CC.C[C@]12CC[C:11](=[O:10])[C@H:12]([C@:13]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][O:10][C:11](=[C@@H:12]CCc1cccc(c1)OC)CC[C@@]2(C(=O)CC[C@+:13]2[O-])C.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4901

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '30\tsigma\t7\t2; 8\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@H]([C@@]2([C@:22]1(C(=O)CC2)[CH3:23])O)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.[CH3-:23].COc1cccc(c1)CC[C@@H]2C(=O)C[CH:21]=[C@@:22]3[C@@]2(CCC3=O)O 10=20;20,21=21,22;22,23=23
4904

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t12\t2; 8\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].[CH3:23][C@:22]12CCC(=O)[C@H]([C@]1(CC[C:21]2=[O:20])O)CCc3cccc(c3)OC>>[CH3-:23].CC[O:10][O:20][C:21]1=[C@@:22]2CCC(=O)[C@H]([C@]2(CC1)O)CCc3cccc(c3)OC 10=20;20,21=21,22;22,23=23
4904

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:20][C@:21]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC>>CC[O:10][CH3:20].COc1cccc(c1)CC[C@@H]2C(=O)CC[C@-:21]3[C@@]2(CCC3=O)O 10=20;20,21=21
4904

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@]12CCC(=O)[C@H:21]([C@]1(CCC2=O)O)[CH2:20]Cc3cccc(c3)OC>>CC[O:10][CH2:20]Cc1cccc(c1)OC.C[C@]12CCC(=O)[C@@H-:21][C@]1(CCC2=O)O 10=20;20,21=21
4904

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tpi\t19\t2; 18\tpi\t23\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C CC[O-:10].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CC[c:22]3[cH:21][cH:20]cc([cH:23]3)OC>>[cH-:23]=c(c=[cH:20][O:10]CC)OC.[cH:21]=[c:22]CC[C@@H]1C(=O)CC[C@]2([C@@]1(CCC2=O)O)C 10=20;20,21=21,22;22,23=23
4904

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t22\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3ccc[c:21]([cH:20]3)OC>>CC[O:10][cH:20]1[c-:21](cccc1CC[C@@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)O)C)OC 10=20;20,21=21
4904

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t24\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O CC[O-:10].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cccc(c3)[O:21][CH3:20]>>CC[O:10][CH3:20].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cccc(c3)[O-:21] 10=20;20,21=21
4904

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '37\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21][C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.COc1cccc(c1)CC[C@@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)O)[CH2-:21] 10=20;20,21=21
4904

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '44\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1CC[C@@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)O)C)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cc(cc[c-:21]3)OC 10=20;20,21=21
4904

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '46\tsigma\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1OC)CC[C@@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cc[c-:21]c(c3)OC 10=20;20,21=21
4904

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@:11]2([C@@]1(CC[C:10]2=O)O)C)CCc3cccc(c3)OC.CC[O-]>>[H:20][C:10](=O)CC[C@@]1([C@@:21](=[C:22](CC[C@+:11]1C)[O-:23])CCc2cccc(c2)OC)O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4904

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('25\tsigma\t24\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)[O:11][CH3:10].CC[O-]>>[H:20][CH3:10].CC[O-].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)[O+:11])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4904

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('30\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1C[C:22](=[O:23])[C@@:21]([C@@]2([C@]1(C(=O)CC2)C)O)([H:20])CCc3cccc(c3)OC.CC[O-]>>[H:10][H:20].CC[O-].C[C@]12[CH+:11]C[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4904

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t34\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.CCO>>[H-:21].CCO.COc1cccc(c1)CC[C@H]2C(=O)CC[C@@]34[C@@]2(CCC3=O)[O:10][CH2:20]4 10=20;20,21=21
4907

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t12\t2; 10\tpi\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)[O-:10])C)CCc3cccc(c3)OC.CCO>>[H:20][O:10][C@]12CCC(=O)[C@]1(CC[C:22](=[C@@:21]2CCc3cccc(c3)OC)[O-:23])C.CCO 10=20;20,21=21,22;22,23=23
4907

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@]12CC[C:21](=O)[C@@H:20]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>CCO.C[C@]1(C(=O)CC[C@]12[C@@H:20]([O:10]2)CCc3cccc(c3)OC)CC[C-:21]=O 10=20;20,21=21
4907

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '45\tsigma\t19\t2; 12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](Cc1cccc(c1)OC)[C@:22]2(C(=O)CC[C@]3([C@@]2(CCC3=O)[O-:10])C)[H:23].CCO>>[H-:23].[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@:22]2=[CH:21]Cc3cccc(c3)OC)C.CCO 10=20;20,21=21,22;22,23=23
4907

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CC[c:20]3[cH:21]ccc(c3)OC>>CCO.C[C@]12CCC(=O)[C@H]3[C@]1(CCC2=O)[O:10][c:20]4([cH-:21]ccc(c4)OC)CC3 10=20;20,21=21
4907

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '52\tsigma\t26\t2; 21\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[c:22]([cH:23]ccc1OC)CC[C@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)[O-:10])C.CCO>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CC[c:22]3[cH-:23]ccc([c:21]3)OC)C.CCO 10=20;20,21=21,22;22,23=23
4907

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '29\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.C[CH-:21]O 10=20;20,21=21
4907

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '34\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.CCO>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)[CH2-:21].CCO 10=20;20,21=21
4907

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@:11]12CCC(=O)[C@@H]([C@:10]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][C@:10]1(CCC(=O)[C@@+:11](CCC(=O)[C@@H]1CCc2cccc(c2)OC)C)[O-].CC[O-:21] 10,11=10,20;20,21=21
4907

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('15\tsigma\t16\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1([CH2:10][CH2:11]C2=O)[O-])CCc3cccc(c3)OC>>[H:20][CH2:10][C@@]1([C@H](C(=O)CC[C@]1(C)C(=O)[CH2+:11])CCc2cccc(c2)OC)[O-].CC[O-:21] 10,11=10,20;20,21=21
4907

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('26\tpi\t21\t2; 22\tpi\t23\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])CC[c:11]3[cH:12][cH:13]cc([cH:10]3)OC>>[H:20][cH:10]=c(c=[cH+:13])OC.[cH:12]=[c:11]CC[C@H]1C(=O)CC[C@]2([C@@]1(CCC2=O)[O-])C.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4907

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('24\tpi\t25\t2; 27\tsigma\t28\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_O-C > π_C-C > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])CCc3cc[cH:10][c:11](c3)[O:12][CH3:13]>>[H:20][cH:10]=cc=c(c=[c:11]=[O:12])CC[C@H]1C(=O)CC[C@]2([C@@]1(CCC2=O)[O-])C.[CH3+:13].CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4907

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:10031][C:10003]([H:10032])([H:10033])[C:10002]([H:10029])([H:10030])[O:10007][H:10006].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10002\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCO.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CCO.CC[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]CC.C[CH2:11][OH:10].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][OH:10].C[CH2+:11].CC[O-:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC 10,11=10,20;20,21=21
4909

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@]12CC[C:20](=O)[C@@H:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC>>CC[O:10][C:20](=O)CC[C@@]1(C(=O)CC[C@@]1([C@H-:21]CCc2cccc(c2)OC)O)C 10=20;20,21=21
4910

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].C[C@]12CC[C:20](=[O:21])[C@@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC>>CC[O:10][C:20]1(CC[C@@]2(C(=O)CC[C@@]2([C@H]1CCc3cccc(c3)OC)O)C)[O-:21] 10=20;20,21=21
4910

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@]12[CH2:21][CH2:20]C(=O)[C@@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC>>CC[O:10][CH2:20]C(=O)[C@H](CCc1cccc(c1)OC)[C@]2(CCC(=O)[C@@]2(C)[CH2-:21])O 10=20;20,21=21
4910

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@:20]12CCC(=O)[C@@H]([C@:21]1(CCC2=O)O)CCc3cccc(c3)OC>>CC[O:10][C@:20]1(CCC(=O)[C@@H]([C@@-:21](CCC1=O)O)CCc2cccc(c2)OC)C 10=20;20,21=21
4910

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tpi\t20\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3[cH:20][cH:21]cc(c3)OC>>[cH-:21]=cc(=cc(=[cH:20][O:10]CC)CC[C@H]1C(=O)CC[C@]2([C@@]1(CCC2=O)O)C)OC 10=20;20,21=21
4910

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tpi\t18\t2; 19\tpi\t20\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C CC[O-:10].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CC[c:21]3[cH:22][cH:23]cc([cH:20]3)OC>>[cH-:23]=cc(=[cH:20][O:10]CC)OC.[cH:22]=[c:21]CC[C@H]1C(=O)CC[C@]2([C@@]1(CCC2=O)O)C 10=20;20,21=21,22;22,23=23
4910

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t47\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1c(cccc1OC)CC[C@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)O)C.CC[O-:10]>>[H-:21].CC[O:10][c:20]1c(cccc1OC)CC[C@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)O)C 10=20;20,21=21
4910

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '34\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1C[C@@]2([C@H](C(=O)CC[C@@]2(C1=O)C)CCc3cccc(c3)OC)O.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CCC(=O)[C@@H]([C@]1(C[CH-:21]C2=O)O)CCc3cccc(c3)OC 10=20;20,21=21
4910

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])C[CH2:10][C@:11]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-]>>[H:20][CH2:10]C[C:22](=[C@:21](CCc1cccc(c1)OC)[C@]2(CCC(=O)[C@+:11]2C)O)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4910

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@:10]2([C@@]1(CCC2=O)O)[CH3:11])CCc3cccc(c3)OC.CC[O-]>>[H:20][C@:10]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23].[CH3+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4910

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)[OH:10])C)CCc3cccc(c3)OC.CC[O-]>>[H:20][OH+:10][C@]12CCC(=O)[C@]1(CC[C:22](=[C@@:21]2CCc3cccc(c3)OC)[O-:23])C.CC[O-] 10=20;20,21=21,22;22,23=23
4910

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)C[CH2:10][c:11]3cccc(c3)OC.CC[O-]>>[H:20][CH2:10]C[C@:21]1=[C:22](CC[C@]2([C@@]1(CCC2=O)O)C)[O-:23].CC[O-].COc1ccc[c+:11]c1 10,11=10,20;20,21=21,22;22,23=23
4910

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t29\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H-:21].C[CH:20](O)[O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C 10=20;20,21=21
4913

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t12\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1([C:22](=O)[CH2:23]C[C@]2([C@]1(CCC2=O)[O-:10])C)CCc3cccc(c3)OC.CCO>>[H:20][O:10][C@]1(CCC(=O)[C@@]1(C)C[CH2-:23])[C@@:21](=[C:22]=O)CCc2cccc(c2)OC.CCO 10=20;20,21=21,22;22,23=23
4913

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@]12CCC(=O)[C@H]([C@@]1([CH2:21][CH2:20]C2=O)[O-:10])CCc3cccc(c3)OC>>CCO.C[C@]12CCC(=O)[C@H]([C@]1([O:10][CH2:20]C2=O)[CH2-:21])CCc3cccc(c3)OC 10=20;20,21=21
4913

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tpi\t26\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C CCO.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CC[c:20]3cccc([cH:21]3)OC>>[cH-:21]=c(c=cc=[c:20]1CC[C@@H]2C(=O)CC[C@]3([C@@]2([O:10]1)CCC3=O)C)OC.CCO 10=20;20,21=21
4913

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tpi\t26\t2; 25\tpi\t24\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CCO.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CC[c:20]3cc[cH:23][c:22]([cH:21]3)OC>>[cH-:23]=cc=[c:20]1CC[C@@H]2C(=O)CC[C@]3([C@@]2([O:10]1)CCC3=O)C.[cH:21]=[c:22]OC.CCO 10=20;20,21=21,22;22,23=23
4913

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '24\tpi\t25\t2; 27\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_O-C CCO.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cc[cH:20][c:21](c3)[O:22][CH3:23]>>[CH3-:23].CCO.C[C@]12CCC(=O)[C@@H]3[C@@]1(CCC2=O)[O:10][cH:20]ccc(CC3)c=[c:21]=[O:22] 10=20;20,21=21,22;22,23=23
4913

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t53\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]Oc1cccc(c1)CC[C@@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-:10])C.CCO>>[H-:21].CCO.C[C@]12CCC(=O)[C@@H]3[C@@]1(CCC2=O)[O:10][CH2:20]Oc4cccc(c4)CC3 10=20;20,21=21
4913

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('18\tpi\t17\t2; 16\tsigma\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1([CH2:13][CH2:12][C:11]2=[O:10])[O-])CCc3cccc(c3)OC>>[H:20][O:10][C:11](=[CH2:12])[C@]1(CCC(=O)[C@H]([C@@]1([CH2+:13])[O-])CCc2cccc(c2)OC)C.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4913

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tpi\t18\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CC[C:10]2=[O:11])[O-])CCc3cccc(c3)OC>>[H:20][C:10]1(CC[C@@]2([C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C)[O-])[O+:11].CC[O-:21] 10,11=10,20;20,21=21
4913

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@:11]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O-:10].CC[O-:21].C[C@]12CCC(=O)[C@H]([C@@+:11]1CCC2=O)CCc3cccc(c3)OC 10,11=10,20;20,21=21
4913

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('26\tpi\t21\t2; 20\tsigma\t47\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_H-O [H:13][CH:12](C[C@@H]1C(=O)CC[C@]2([C@]1(CCC2=O)[O-])C)[c:11]3cccc([cH:10]3)OC.[H:20][O:21]CC>>[H+:13].[H:20][cH:10]=c(c=cc=[c:11]=[CH:12]C[C@@H]1C(=O)CC[C@]2([C@]1(CCC2=O)[O-])C)OC.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4913

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('34\tsigma\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC.[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].COc1cccc(c1)CC[C@@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-])[CH2+:11] 10,11=10,20;20,21=21
4913

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('47\tsigma\t20\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C[C@@H]1C(=O)CC[C@]2([C@]1(CCC2=O)[O-])C)c3cccc(c3)OC.[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])C[CH+:11]c3cccc(c3)OC 10,11=10,20;20,21=21
4913

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '30\tsigma\t7\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@H]([C@:23]2([C@:22]1(C(=O)CC2)C)O)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@:22]1=[CH:21]CC(=O)[C@H]([C@-:23](CCC1=O)O)CCc2cccc(c2)OC 10=20;20,21=21,22;22,23=23
4916

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@]12CCC(=O)[C@H:21]([C@@:20]1(CCC2=O)O)CCc3cccc(c3)OC>>CC[O:10][C@:20]1(CCC(=O)[C@@]1(C)CCC(=O)[C@@H-:21]CCc2cccc(c2)OC)O 10=20;20,21=21
4916

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '44\tsigma\t19\t2; 18\tpi\t23\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc([cH:23][c:22]1CC[C@@H]2C(=O)CC[C@]3([C@]2(CCC3=O)O)C)OC.CC[O-:10]>>[H:20][O:10]CC.[cH-:23]=c(c=c[c:21]=[c:22]CC[C@@H]1C(=O)CC[C@]2([C@]1(CCC2=O)O)C)OC 10=20;20,21=21,22;22,23=23
4916

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '47\tsigma\t23\t2; 22\tpi\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1c(cc[cH:23][c:22]1OC)CC[C@@H]2C(=O)CC[C@]3([C@]2(CCC3=O)O)C.CC[O-:10]>>[H:20][O:10]CC.[cH-:23]=cc=c([c:21]=[c:22]OC)CC[C@@H]1C(=O)CC[C@]2([C@]1(CCC2=O)O)C 10=20;20,21=21,22;22,23=23
4916

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t12\t2; 11\tsigma\t34\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12]1C[C@]2([C@:21]([C:22](=[O:23])CC[C@@]2([C:11]1=[O:10])C)([H:20])CCc3cccc(c3)OC)O.CC[O-]>>[H+:13].[H:20][O:10][C:11]1=[CH:12]C[C@@]2([C@@]1(CC[C:22](=[C@:21]2CCc3cccc(c3)OC)[O-:23])C)O.CC[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4916

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('23\tpi\t18\t2; 17\tsigma\t42\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_C-C > σ^*_H-C > π^*_C=O [H:13][CH:12](C[C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)[H:20])[c:11]3cccc([cH:10]3)OC.CC[O-]>>[H+:13].[H:20][cH:10]=c(c=cc=[c:11]=[CH:12]C[C@@:21]1=[C:22](CC[C@]2([C@]1(CCC2=O)O)C)[O-:23])OC.CC[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4916

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)C[CH2:11][c:10]3cccc(c3)OC.CC[O-]>>[H:20][c:10]1cccc(c1)OC.CC[O-].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)C[CH2+:11])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4916

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('21\tpi\t22\t2; 24\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cc[cH:10][c:11](c3)[O:12]C.CC[O-]>>[H:20][cH:10]=cc=c(c=[c:11]=[O+:12]C)CC[C@@:21]1=[C:22](CC[C@]2([C@]1(CCC2=O)O)C)[O-:23].CC[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
4916

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('54\tsigma\t27\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C)[O-].[H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC>>[H:20][H:10].C[CH+:11][O-].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4916

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20]O.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[CH3-:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O:10][CH2:20]O)CCc3cccc(c3)OC 10=20;20,21=21
4919

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t41\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC(=O)[C@@]2([C@@]1([C@H](C(=O)CC2)CCc3cccc(c3)OC)[O-:10])C.CCO>>[H-:21].CCO.C[C@]12CCC(=O)[C@@H]([C@]13[CH:20]([O:10]3)CC2=O)CCc4cccc(c4)OC 10=20;20,21=21
4919

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])[CH2:20][CH2:21]c3cccc(c3)OC>>CCO.C[C@]12CCC(=O)[C@H]3[C@@]1(CCC2=O)[O:10][CH2:20]3.COc1cccc(c1)[CH2-:21] 10=20;20,21=21
4919

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])C[CH2:21][c:20]3cccc(c3)OC>>CCO.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O:10][c:20]3cccc(c3)OC)C[CH2-:21] 10=20;20,21=21
4919

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CC[c:21]3[cH:20]ccc(c3)OC>>CCO.C[C@]12CCC(=O)[C@H]3[C@@]1(CCC2=O)[O:10][cH:20]4ccc(c[c-:21]4CC3)OC 10=20;20,21=21
4919

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tpi\t26\t2; 25\tsigma\t27\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-O CCO.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CC[c:20]3ccc[c:22]([cH:21]3)[O:23]C>>[cH:21]=[c:22]c=cc=[c:20]1CC[C@H]2C(=O)CC[C@]3([C@@]2([O:10]1)CCC3=O)C.CCO.C[O-:23] 10=20;20,21=21,22;22,23=23
4919

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '53\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]Oc1cccc(c1)CC[C@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-:10])C.CCO>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)O[CH2-:21])C.CCO 10=20;20,21=21
4919

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@:10]12[CH2:11]CC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][C@:10]1(C(=O)CC[C@]1([C@@H](CCc2cccc(c2)OC)C(=O)C[CH2+:11])[O-])C.CC[O-:21] 10,11=10,20;20,21=21
4919

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('16\tsigma\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1([CH2:11][CH2:10]C2=O)[O-])CCc3cccc(c3)OC>>[H:20][CH2:10]C(=O)[C@]1(CCC(=O)[C@@H]([C@@]1([CH2+:11])[O-])CCc2cccc(c2)OC)C.CC[O-:21] 10,11=10,20;20,21=21
4919

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('16\tsigma\t17\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(C[CH2:10][C:11]2=O)[O-])CCc3cccc(c3)OC>>[H:20][CH2:10]C[C@]1([C@H](C(=O)CC[C@]1(C)[C+:11]=O)CCc2cccc(c2)OC)[O-].CC[O-:21] 10,11=10,20;20,21=21
4919

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('24\tpi\t25\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CCc3cc[cH:10][c:11](c3)OC>>[H:20][cH:10]=cc=c(c=[c+:11]OC)CC[C@H]1C(=O)CC[C@]2([C@]1(CCC2=O)[O-])C.CC[O-:21] 10,11=10,20;20,21=21
4919

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('27\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)[O:10]C>>[H:20][O+:10](C)c1cccc(c1)CC[C@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-])C.CC[O-:21] 10=20;20,21=21
4919

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C@@:21]1(C(=O)CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CCC(=O)[C@@-:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC 10=20;20,21=21
4922

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][C@@:22]1([C:21](=[O:20])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H-:23].CC[O:10][O:20][C:21]1=[C@:22]([C@@]2(CCC(=O)[C@]2(CC1)C)O)CCc3cccc(c3)OC 10=20;20,21=21,22;22,23=23
4922

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t12\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].C[C@:22]12CCC(=O)[C@@H]([C@@:23]1(CC[C:21]2=[O:20])O)CCc3cccc(c3)OC>>CC[O:10][O:20][C:21]1=[C@@:22](CCC(=O)[C@@H]([C@-:23](CC1)O)CCc2cccc(c2)OC)C 10=20;20,21=21,22;22,23=23
4922

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 9\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(C(=O)CC[C@:23]2([C@:22]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@-:23]1CCC(=O)[C@@:21](=[C@:22](CCC1=O)O)CCc2cccc(c2)OC 10=20;20,21=21,22;22,23=23
4922

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t42\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C[C@H]1C(=O)CC[C@]2([C@]1(CCC2=O)O)C)c3cccc(c3)OC.CC[O-:10]>>[H-:21].CC[O:10][CH:20](C[C@H]1C(=O)CC[C@]2([C@]1(CCC2=O)O)C)c3cccc(c3)OC 10=20;20,21=21
4922

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3c[cH:20][cH:21]c(c3)OC>>CC[O:10][cH:20]1[cH-:21]c(cc(c1)CC[C@H]2C(=O)CC[C@]3([C@]2(CCC3=O)O)C)OC 10=20;20,21=21
4922

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '48\tsigma\t25\t2; 24\tsigma\t22\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_O-C [H:20][CH2:21][O:22][c:23]1cccc(c1)CC[C@H]2C(=O)CC[C@]3([C@]2(CCC3=O)O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3ccc[c-:23]c3.[CH2:21]=[O:22] 10=20;20,21=21,22;22,23=23
4922

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t54\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C)[O-:10].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC>>[H-:21].C[CH:20]=[O:10].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC 10=20;20,21=21
4922

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t28\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10]1C[C@@]2(C(=O)CC[C@]2([C@@:21]([C:22]1=[O:23])([H:20])CCc3cccc(c3)OC)O)C.CC[O-]>>[H+:11].[H:20][CH:10]1C[C@@]2(C(=O)CC[C@]2([C@:21](=[C:22]1[O-:23])CCc3cccc(c3)OC)O)C.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4922

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)[CH2:11][CH2:10]c3cccc(c3)OC.CC[O-]>>[H:20][CH2:10]c1cccc(c1)OC.CC[O-].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)[CH2+:11])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4922

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('23\tpi\t18\t2; 17\tsigma\t42\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_C-C > σ^*_H-C > π^*_C=O [H:13][CH:12](C[C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)[H:20])[c:11]3cccc([cH:10]3)OC.CC[O-]>>[H+:13].[H:20][cH:10]=c(c=cc=[c:11]=[CH:12]C[C@:21]1=[C:22](CC[C@]2([C@]1(CCC2=O)O)C)[O-:23])OC.CC[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4922

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('36\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)[O:11][H:10])C)CCc3cccc(c3)OC.CC[O-]>>[H:10][H:20].CC[O-].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)[O+:11])CCc3cccc(c3)OC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4922

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('40\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](Cc1cccc(c1)OC)[C@:21]2([C:22](=[O:23])CC[C@]3([C@]2(CCC3=O)O)C)[H:20].CC[O-]>>[H:10][H:20].CC[O-].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)[CH+:11]Cc3cccc(c3)OC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4922

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('44\tsigma\t19\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1ccc(cc1CC[C@:21]2([C:22](=[O:23])CC[C@]3([C@]2(CCC3=O)O)C)[H:20])OC.CC[O-]>>[H:20][H:10].CC[O-].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cc(cc[c+:11]3)OC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4922

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tpi\t10\t2; 12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][C@:22]1([C:21](=[O:20])CC[C@@]2([C@@]1(CCC2=O)[O-:10])C)CCc3cccc(c3)OC.CCO>>[H-:23].CCO.C[C@@]12CC[C:21]3=[C@@:22]([C@]1(CCC2=O)[O:10][O:20]3)CCc4cccc(c4)OC 10=20;20,21=21,22;22,23=23
4925

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '49\tsigma\t22\t2; 21\tpi\t26\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc([cH:23][c:22]1CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-:10])C)OC.CCO>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CC[c:22]=[c:21]c=cc(=[cH-:23])OC)C.CCO 10=20;20,21=21,22;22,23=23
4925

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '47\tsigma\t20\t2; 21\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][CH:21](C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)[O-:10])C)[c:22]3[cH:23]ccc(c3)OC.CCO>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2C[CH:21]=[c:22]3[cH-:23]ccc(c3)OC)C.CCO 10=20;20,21=21,22;22,23=23
4925

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tpi\t21\t2; 22\tpi\t23\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CCO.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CC[c:21]3[cH:22][cH:23]cc([cH:20]3)OC>>[cH-:23]=cc(=[cH:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CC[c:21]=[cH:22])C)OC.CCO 10=20;20,21=21,22;22,23=23
4925

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '53\tsigma\t28\t2; 27\tsigma\t25\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH2:21][O:22][c:23]1cccc(c1)CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-:10])C.CCO>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3ccc[c-:23]c3)C.CCO.[CH2:21]=[O:22] 10=20;20,21=21,22;22,23=23
4925

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t53\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]Oc1cccc(c1)CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-:10])C.CCO>>[H-:21].CCO.C[C@@]12CCC(=O)[C@@H]3[C@]1(CCC2=O)[O:10][CH2:20]Oc4cccc(c4)CC3 10=20;20,21=21
4925

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '34\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.CCO>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)[CH2-:21].CCO 10=20;20,21=21
4925

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '49\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-:10])C)OC.CCO>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cc(cc[c-:21]3)OC)C.CCO 10=20;20,21=21
4925

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '53\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]Oc1cccc(c1)CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-:10])C.CCO>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)O[CH2-:21])C.CCO 10=20;20,21=21
4925

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('26\tpi\t21\t2; 20\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-])[CH2:13][CH2:12][c:11]3cccc([cH:10]3)OC>>[H:20][cH:10]=c(c=cc=[c:11]=[CH2:12])OC.CC[O-:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-])[CH2+:13] 10,11=10,20;12,13=11,12;20,21=21
4925

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('26\tpi\t21\t2; 22\tsigma\t49\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_H-O [H:13][c:12]1ccc([cH:10][c:11]1CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-])C)OC.[H:20][O:21]CC>>[H+:13].[H:20][cH:10]=c(c=c[c:12]=[c:11]CC[C@@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)[O-])C)OC.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4925

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('26\tsigma\t25\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-])CCc3ccc[c:11]([cH:10]3)OC>>[H:20][cH:10]1c(ccc[c+:11]1OC)CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-])C.CC[O-:21] 10,11=10,20;20,21=21
4925

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('27\tsigma\t28\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)[O:10][CH3:11]>>[H:20][O:10]c1cccc(c1)CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-])C.[CH3+:11].CC[O-:21] 10,11=10,20;20,21=21
4925

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('27\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)[O:10]C>>[H:20][O+:10](C)c1cccc(c1)CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-])C.CC[O-:21] 10=20;20,21=21
4925

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('29\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)[O:21][H:20].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:10][H:20].C[CH+:11][O-:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC 10,11=10,20;20,21=21
4925

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('53\tsigma\t28\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]Oc1cccc(c1)CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-])C.[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)O[CH2+:11] 10,11=10,20;20,21=21
4925

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '40\tsigma\t16\t2; 3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](Cc1cccc(c1)OC)[C@@H:22]2[C:23](=O)CC[C@@]3([C@@]2(CCC3=O)O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(C(=O)CC[C@@]1([C@@H:22]=[CH:21]Cc2cccc(c2)OC)O)CC[C-:23]=O 10=20;20,21=21,22;22,23=23
4928

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@]12CCC(=O)[C@H:20]([C@]1(CCC2=O)O)[CH2:21]Cc3cccc(c3)OC>>CC[O:10][C@H:20]1C(=O)CC[C@@]2([C@@]1(CCC2=O)O)C.COc1cccc(c1)C[CH2-:21] 10=20;20,21=21
4928

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '30\tsigma\t7\t2; 6\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C:23](=O)[C@H]([C@@]2([C@@]1(C(=O)CC2)C)O)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(C(=O)CC[C@@]1([C@H](CCc2cccc(c2)OC)[C-:23]=O)O)[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
4928

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tsigma\t28\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1C[C@]2(C(=O)CC[C@@]2([C@@H]([C:21]1=[O:20])CCc3cccc(c3)OC)O)C.CC[O-:10]>>[H-:23].CC[O:10][O:20][C:21]1=[CH:22]C[C@]2(C(=O)CC[C@@]2([C@@H]1CCc3cccc(c3)OC)O)C 10=20;20,21=21,22;22,23=23
4928

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '30\tsigma\t7\t2; 8\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@H]([C@@]2([C@@:22]1(C(=O)CC2)[CH3:23])O)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.[CH3-:23].COc1cccc(c1)CC[C@@H]2C(=O)C[CH:21]=[C@:22]3[C@@]2(CCC3=O)O 10=20;20,21=21,22;22,23=23
4928

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t12\t2; 8\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].[CH3:23][C@@:22]12CCC(=O)[C@H]([C@]1(CC[C:21]2=[O:20])O)CCc3cccc(c3)OC>>[CH3-:23].CC[O:10][O:20][C:21]1=[C@:22]2CCC(=O)[C@H]([C@]2(CC1)O)CCc3cccc(c3)OC 10=20;20,21=21,22;22,23=23
4928

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '32\tsigma\t10\t2; 9\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@]2([C@:22]1([C@@H:23](C(=O)CC2)CCc3cccc(c3)OC)O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(C(=O)C[CH:21]=[C@:22]1O)CCC(=O)[C@@H-:23]CCc2cccc(c2)OC 10=20;20,21=21,22;22,23=23
4928

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@]12CCC(=O)[C@H]([C@]1([CH2:20][CH2:21]C2=O)O)CCc3cccc(c3)OC>>CC[O:10][CH2:20][C@@]1([C@@H](C(=O)CC[C@@]1(C)C(=O)[CH2-:21])CCc2cccc(c2)OC)O 10=20;20,21=21
4928

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@]12CCC(=O)[C@H]([C@]1([CH2:21][CH2:20]C2=O)O)CCc3cccc(c3)OC>>CC[O:10][CH2:20]C(=O)[C@@]1(CCC(=O)[C@H]([C@]1([CH2-:21])O)CCc2cccc(c2)OC)C 10=20;20,21=21
4928

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@]12CCC(=O)[C@H]([C@]1(C[CH2:20][C:21]2=O)O)CCc3cccc(c3)OC>>CC[O:10][CH2:20]C[C@@]1([C@@H](C(=O)CC[C@@]1(C)[C-:21]=O)CCc2cccc(c2)OC)O 10=20;20,21=21
4928

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@:21]12CCC(=O)[C@H]([C@]1(CC[C:20]2=O)O)CCc3cccc(c3)OC>>CC[O:10][C:20](=O)CC[C@@]1([C@@H](C(=O)CC[C@@-:21]1C)CCc2cccc(c2)OC)O 10=20;20,21=21
4928

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:20][C@@:21]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC>>CC[O:10][CH3:20].COc1cccc(c1)CC[C@@H]2C(=O)CC[C@@-:21]3[C@@]2(CCC3=O)O 10=20;20,21=21
4928

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t37\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20][C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC.CC[O-:10]>>[H-:21].CC[O:10][CH2:20][C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC 10=20;20,21=21
4928

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '42\tsigma\t17\t2; 16\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C@@H:23]1C(=O)CC[C@@]2([C@@]1(CCC2=O)O)C)c3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CCC(=O)[C@@H-:23][C@]1(CCC2=O)O.COc1cccc(c1)[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
4928

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 16\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(C(=O)CC[C@@]2([C@@]1(CCC2=O)O)C)[CH2:22][CH2:23]c3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CCC(=O)[C@@:21](=[CH2:22])[C@]1(CCC2=O)O.COc1cccc(c1)[CH2-:23] 10=20;20,21=21,22;22,23=23
4928

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '42\tsigma\t17\t2; 18\tpi\t23\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][CH:21](C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)O)C)[c:22]3cccc([cH:23]3)OC.CC[O-:10]>>[H:20][O:10]CC.[cH-:23]=c(c=cc=[c:22]=[CH:21]C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)O)C)OC 10=20;20,21=21,22;22,23=23
4928

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tpi\t23\t2; 22\tsigma\t24\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-O CC[O-:10].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CC[c:20]3ccc[c:22]([cH:21]3)[O:23]C>>[cH:21]=[c:22]c=cc=[c:20](CC[C@@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)O)C)[O:10]CC.C[O-:23] 10=20;20,21=21,22;22,23=23
4928

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t28\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10]1C[C@]2(C(=O)CC[C@@]2([C@:21]([C:22]1=[O:23])([H:20])CCc3cccc(c3)OC)O)C.CC[O-]>>[H+:11].[H:20][CH:10]1C[C@]2(C(=O)CC[C@@]2([C@@:21](=[C:22]1[O-:23])CCc3cccc(c3)OC)O)C.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4928

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(C[CH2:11][C:10]2=O)O)C)CCc3cccc(c3)OC.CC[O-]>>[H:20][C:10](=O)[C@@]1(CC[C:22](=[C@:21]([C@]1(C[CH2+:11])O)CCc2cccc(c2)OC)[O-:23])C.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4928

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)C[CH2:11][c:10]3cccc(c3)OC.CC[O-]>>[H:20][c:10]1cccc(c1)OC.CC[O-].C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)C[CH2+:11])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4928

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.[CH3:20][C@@:21]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>CCO.COc1cccc(c1)CC[C@H]2C(=O)CC[C@@-:21]3[C@@]2(CCC3=O)[O:10][CH3:20] 10=20;20,21=21
4931

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@@]12[CH2:21][CH2:20]C(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>CCO.C[C@@]1(C(=O)CC[C@]12[C@H](C(=O)[CH2:20][O:10]2)CCc3cccc(c3)OC)[CH2-:21] 10=20;20,21=21
4931

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '24\tsigma\t51\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1OC)CC[C@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-:10])C.CCO>>[H-:21].CCO.C[C@@]12CCC(=O)[C@H]3[C@]1(CCC2=O)[O:10][c:20]4ccc(cc4OC)CC3 10=20;20,21=21
4931

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('18\tpi\t17\t2; 5\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O:21]CC.C[C@@:12]12CCC(=O)[C@@H]([C@:13]1(CC[C:11]2=[O:10])[O-])CCc3cccc(c3)OC>>[H:20][O:10][C:11]1=[C@:12](CCC(=O)[C@@H]([C@@+:13](CC1)[O-])CCc2cccc(c2)OC)C.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4931

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t17\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@:10]12CCC(=O)[C@@H]([C@]1(CC[C:11]2=O)[O-])CCc3cccc(c3)OC>>[H:20][C@@:10]1(CCC(=O)[C@@H]([C@]1(CC[C+:11]=O)[O-])CCc2cccc(c2)OC)C.CC[O-:21] 10,11=10,20;20,21=21
4931

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tpi\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CC[C:10](=[O:11])[C@@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][C:10]1(CC[C@]2(C(=O)CC[C@@]2([C@H]1CCc3cccc(c3)OC)[O-])C)[O+:11].CC[O-:21] 10,11=10,20;20,21=21
4931

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('16\tsigma\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1([CH2:11][CH2:10]C2=O)[O-])CCc3cccc(c3)OC>>[H:20][CH2:10]C(=O)[C@@]1(CCC(=O)[C@@H]([C@]1([CH2+:11])[O-])CCc2cccc(c2)OC)C.CC[O-:21] 10,11=10,20;20,21=21
4931

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('18\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=[O:10])[O-])CCc3cccc(c3)OC>>[H:20][O+:10]=C1CC[C@]2([C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C)[O-].CC[O-:21] 10=20;20,21=21
4931

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('24\tpi\t25\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])CCc3cc[cH:10][c:11](c3)OC>>[H:20][cH:10]=cc=c(c=[c+:11]OC)CC[C@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)[O-])C.CC[O-:21] 10,11=10,20;20,21=21
4931

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('24\tpi\t25\t2; 27\tsigma\t28\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_O-C > π_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])CCc3cc[cH:10][c:11](c3)[O:12][CH3:13]>>[H:20][cH:10]=cc=c(c=[c:11]=[O:12])CC[C@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)[O-])C.[CH3+:13].CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4931

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('43\tsigma\t16\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1C[C@@]2([C@H](C(=O)CC[C@]2(C1=O)C)CCc3cccc(c3)OC)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C[C@@]12CCC(=O)[C@@H]([C@]1(C[CH+:11]C2=O)[O-])CCc3cccc(c3)OC 10,11=10,20;20,21=21
4931

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('51\tsigma\t24\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1ccc(cc1OC)CC[C@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-])C.[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])CCc3cc[c+:11]c(c3)OC 10,11=10,20;20,21=21
4931

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '36\tsigma\t14\t2; 9\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@:22]12CCC(=O)[C@@]1(CCC(=O)[C@@H:23]2CCc3cccc(c3)OC)C.CC[O-:10]>>[H:20][O:10]CC.C[C@]1([C@:22](=[O:21])CCC1=O)CCC(=O)[C@H-:23]CCc2cccc(c2)OC 10=20;20,21=21,22;22,23=23
4934

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '46\tsigma\t21\t2; 20\tsigma\t45\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][c:22]1cc(cc([c:21]1[H:20])OC)CC[C@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)O)C.CC[O-:10]>>[H-:23].[H:20][O:10]CC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3c[c:22][c:21]c(c3)OC 10=20;20,21=21,22;22,23=23
4934

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '26\tsigma\t51\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C[O-:10].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC>>[H-:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC.[CH2:20]1C[O:10]1 10=20;20,21=21
4934

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])[CH2:11][CH2:10][C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-]>>[H:20][CH2:10][C@]1(C(=O)CC[C@@]1([C@:21](=[C:22]([CH2+:11])[O-:23])CCc2cccc(c2)OC)O)C.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4934

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@:10]2([C@@]1(CC[C:11]2=O)O)C)CCc3cccc(c3)OC.CC[O-]>>[H:20][C@@:10]1(CC[C:22](=[C@@:21]([C@]1(CC[C+:11]=O)O)CCc2cccc(c2)OC)[O-:23])C.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4934

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@:10]1([CH2:11]CC2=O)O)C)CCc3cccc(c3)OC.CC[O-]>>[H:20][C@:10]1([C@:21](=[C:22](CC[C@@]1(C)C(=O)C[CH2+:11])[O-:23])CCc2cccc(c2)OC)O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4934

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CC[C:11]2=[O:10])O)C)CCc3cccc(c3)OC.CC[O-]>>[H:20][O:10][C+:11]1CC[C@]2([C@]1(CC[C:22](=[C@@:21]2CCc3cccc(c3)OC)[O-:23])C)O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4934

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('23\tpi\t18\t2; 17\tsigma\t42\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_C-C > σ^*_H-C > π^*_C=O [H:13][CH:12](C[C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)[H:20])[c:11]3cccc([cH:10]3)OC.CC[O-]>>[H+:13].[H:20][cH:10]=c(c=cc=[c:11]=[CH:12]C[C@:21]1=[C:22](CC[C@@]2([C@@]1(CCC2=O)O)C)[O-:23])OC.CC[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4934

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tpi\t23\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CC[c:10]3cccc([cH:11]3)OC.CC[O-]>>[H:20][c:10](=cc=cc(=[cH+:11])OC)CC[C@:21]1=[C:22](CC[C@@]2([C@@]1(CCC2=O)O)C)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4934

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('27\tsigma\t26\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[CH3:11][CH2:10][O-]>>[H:20][CH2:10][O-].[CH3+:11].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4934

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('51\tsigma\t26\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC>>[H:20][H:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23].[CH2+:11]C[O-] 10,11=10,20;20,21=21,22;22,23=23
4934

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '31\tsigma\t3\t2; 2\tsigma\t29\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])O.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H-:23].[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[CH2:21]=[CH:22]O 10=20;20,21=21,22;22,23=23
4937

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tpi\t10\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C CCO.C[C@@]12CC[C:21](=[O:20])[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>CCO.C[C@@]12CC[C-:21]3[C@H]([C@@]1(CCC2=O)[O:10][O:20]3)CCc4cccc(c4)OC 10=20;20,21=21
4937

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@@]12CCC(=O)[C@H:20]([C@@:21]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>CCO.C[C@@]12CCC(=O)[C@@H:20]([O:10][C@-:21]1CCC2=O)CCc3cccc(c3)OC 10=20;20,21=21
4937

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '43\tsigma\t16\t2; 17\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1C[C@]2([C@@H](C(=O)CC[C@:23]2([C:22]1=O)C)CCc3cccc(c3)OC)[O-:10].CCO>>[H:20][O:10][C@@]1([C@@H](C(=O)CC[C@@-:23]1C)CCc2cccc(c2)OC)C[CH:21]=[C:22]=O.CCO 10=20;20,21=21,22;22,23=23
4937

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tpi\t21\t2; 22\tsigma\t49\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc([cH:20][c:21]1CC[C@@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)[O-:10])C)OC.CCO>>[H-:23].CCO.C[C@@]12CCC(=O)[C@@H]3[C@@]1(CCC2=O)[O:10][cH:20]c(cc[c:22][c:21]CC3)OC 10=20;20,21=21,22;22,23=23
4937

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t27\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CCO.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3ccc[c:20](c3)[O:21]C>>CCO.C[C@@]12CCC(=O)[C@@H]3[C@@]1(CCC2=O)[O:10][c:20]4cccc(c4)CC3.C[O-:21] 10=20;20,21=21
4937

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '53\tsigma\t28\t2; 27\tsigma\t25\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH2:21][O:22][c:23]1cccc(c1)CC[C@@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)[O-:10])C.CCO>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3ccc[c-:23]c3)C.CCO.[CH2:21]=[O:22] 10=20;20,21=21,22;22,23=23
4937

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '49\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1CC[C@@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)[O-:10])C)OC.CCO>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cc(cc[c-:21]3)OC)C.CCO 10=20;20,21=21
4937

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][CH2:10][CH3:11].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][CH2:10][O-:21].[CH3+:11].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC 10,11=10,20;20,21=21
4937

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tpi\t10\t2; 12\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O:21]CC.C[C@@]12CC[C:11](=[O:10])[C@H:12]([C@@:13]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][O:10][C:11](=[C@@H:12]CCc1cccc(c1)OC)CC[C@]2(C(=O)CC[C@@+:13]2[O-])C.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4937

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('52\tsigma\t26\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1c(cccc1OC)CC[C@@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)[O-])C.[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])CCc3cccc([c+:11]3)OC 10,11=10,20;20,21=21
4937

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][C@:20]1(C(=O)CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H-:21].CC[O:10][C@@:20]1(C(=O)CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC 10=20;20,21=21
4940

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].C[C@@]12CC[C:21](=[O:20])[C@H:22]([C@@:23]1(CCC2=O)O)CCc3cccc(c3)OC>>CC[O:10][O:20][C:21](=[C@@H:22]CCc1cccc(c1)OC)CC[C@@]2([C@-:23](CCC2=O)O)C 10=20;20,21=21,22;22,23=23
4940

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:21][C@@:20]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC>>[CH3-:21].CC[O:10][C@:20]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC 10=20;20,21=21
4940

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t36\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O:20][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.CC[O-:10]>>[H-:21].CC[O:10][O:20][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C 10=20;20,21=21
4940

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@]12CCC(=O)[C@H:21]([C@@]1(CCC2=O)O)[CH2:20]Cc3cccc(c3)OC>>CC[O:10][CH2:20]Cc1cccc(c1)OC.C[C@@]12CCC(=O)[C@@H-:21][C@@]1(CCC2=O)O 10=20;20,21=21
4940

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '45\tsigma\t20\t2; 19\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][c:23](cc(c1)OC)CC[C@@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CC[c-:23]3[cH:22][c:21]cc(c3)OC 10=20;20,21=21,22;22,23=23
4940

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '46\tsigma\t21\t2; 20\tpi\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]c(cc1OC)CC[C@@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)O)C.CC[O-:10]>>[H:20][O:10]CC.[cH-:23]=c(c=c([c:21]=[cH:22])OC)CC[C@@H]1C(=O)CC[C@@]2([C@]1(CCC2=O)O)C 10=20;20,21=21,22;22,23=23
4940

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t20\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3c[cH:21][cH:20]c(c3)OC>>CC[O:10][cH:20]1[cH-:21]cc(cc1OC)CC[C@@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)O)C 10=20;20,21=21
4940

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@:10]1(CCC2=O)[OH:11])C)CCc3cccc(c3)OC.CC[O-]>>[H:20][C@@:10]12CCC(=O)[C@@]1(CC[C:22](=[C@:21]2CCc3cccc(c3)OC)[O-:23])C.CC[O-].[OH+:11] 10,11=10,20;20,21=21,22;22,23=23
4940

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '34\tsigma\t4\t2; 5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]12[CH2:23]CC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.CCO>>[H:20][O:10][C@]1(CCC(=O)[C@:22]1=[CH2:21])[C@@H](CCc2cccc(c2)OC)C(=O)C[CH2-:23].CCO 10=20;20,21=21,22;22,23=23
4943

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '39\tsigma\t9\t2; 8\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@:23]2(C(=O)CC[C@]2([C@H](C1=O)CCc3cccc(c3)OC)[O-:10])C.CCO>>[H:20][O:10][C@]1(CCC(=O)[C@@-:23]1C)[C@@H](CCc2cccc(c2)OC)C(=O)[CH:21]=[CH2:22].CCO 10=20;20,21=21,22;22,23=23
4943

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t39\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1C[C@]2(C(=O)CC[C@]2([C@H](C1=O)CCc3cccc(c3)OC)[O-:10])C.CCO>>[H-:21].CCO.C[C@@]12C[CH:20]3C(=O)[C@@H]([C@]1([O:10]3)CCC2=O)CCc4cccc(c4)OC 10=20;20,21=21
4943

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tsigma\t45\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](Cc1cccc(c1)OC)[C@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)[O-:10])C.CCO>>[H-:21].CCO.C[C@@]12CCC(=O)[C@H]3[C@@]1(CCC2=O)[O:10][CH:20]3Cc4cccc(c4)OC 10=20;20,21=21
4943

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])C[CH2:20][c:21]3cccc(c3)OC>>CCO.C[C@@]12CCC(=O)[C@H]3[C@@]1(CCC2=O)[O:10][CH2:20]C3.COc1ccc[c-:21]c1 10=20;20,21=21
4943

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '24\tpi\t25\t2; 27\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_O-C CCO.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cc[cH:20][c:21](c3)[O:22][CH3:23]>>[CH3-:23].CCO.C[C@@]12CCC(=O)[C@H]3[C@@]1(CCC2=O)[O:10][cH:20]ccc(CC3)c=[c:21]=[O:22] 10=20;20,21=21,22;22,23=23
4943

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '49\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1CC[C@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)[O-:10])C)OC.CCO>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cc(cc[c-:21]3)OC)C.CCO 10=20;20,21=21
4943

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@:10]12CCC(=O)[C@@H]([C@@:11]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][C@@:10]1(CCC(=O)[C@@H]([C@+:11](CCC1=O)[O-])CCc2cccc(c2)OC)C.CC[O-:21] 10,11=10,20;20,21=21
4943

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('18\tpi\t17\t2; 5\tsigma\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O:21]CC.C[C@@:12]12[CH2:13]CC(=O)[C@@H]([C@@]1(CC[C:11]2=[O:10])[O-])CCc3cccc(c3)OC>>[H:20][O:10][C:11]1=[C@@:12]([C@@](CC1)([C@@H](CCc2cccc(c2)OC)C(=O)C[CH2+:13])[O-])C.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4943

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tpi\t10\t2; 9\tsigma\t39\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH:12]1C[C@]2(C(=O)CC[C@]2([C@H]([C:11]1=[O:10])CCc3cccc(c3)OC)[O-])C.[H:20][O:21]CC>>[H+:13].[H:20][O:10][C:11]1=[CH:12]C[C@]2(C(=O)CC[C@]2([C@H]1CCc3cccc(c3)OC)[O-])C.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4943

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('26\tpi\t21\t2; 20\tsigma\t47\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_H-O [H:13][CH:12](C[C@H]1C(=O)CC[C@@]2([C@]1(CCC2=O)[O-])C)[c:11]3cccc([cH:10]3)OC.[H:20][O:21]CC>>[H+:13].[H:20][cH:10]=c(c=cc=[c:11]=[CH:12]C[C@H]1C(=O)CC[C@@]2([C@]1(CCC2=O)[O-])C)OC.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4943

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('24\tpi\t25\t2; 26\tpi\t21\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CC[c:13]3cc[cH:10][c:11]([cH:12]3)OC>>[H:20][cH:10]=cc=[c+:13]CC[C@H]1C(=O)CC[C@@]2([C@]1(CCC2=O)[O-])C.[cH:12]=[c:11]OC.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4943

---

[H:50][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:51])[O:27][C:28]([H:53])([H:54])[H:55])[H:52])[C:20]([H:47])([H:48])[C:19]([H:45])([H:46])[C@:12]2([C:10](=[O:11])[C:9]([C:8]([C@@:5]3([C@:14]2([C:15]([C:16]([C:17]3=[O:18])([H:43])[H:44])([H:41])[H:42])[O-:1])[C:4]([H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:13])[H:49].[H:31][C:3]([H:32])([H:33])[C:2]([H:29])([H:30])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('34\tsigma\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC.[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].COc1cccc(c1)CC[C@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)[O-])[CH2+:11] 10,11=10,20;20,21=21
4943

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:21][C@@:20]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC>>[CH3-:21].CC[O:10][C@:20]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC 10=20;20,21=21
4946

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '32\tsigma\t10\t2; 9\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC(=O)[C@]2([C@@:22]1([C@H](C(=O)CC2)CCc3cccc(c3)OC)[OH:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CCC(=O)[C@@H]([C@:22]1=[CH:21]CC2=O)CCc3cccc(c3)OC.[OH-:23] 10=20;20,21=21,22;22,23=23
4946

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C CC[O-:10].C[C@@]12CCC(=O)[C@@H]([C@@]1(CC[C:21]2=[O:20])O)CCc3cccc(c3)OC>>CC[O:10][O:20][C-:21]1CC[C@@]2([C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C)O 10=20;20,21=21
4946

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@]12CCC(=O)[C@@H:21]([C@@]1(CCC2=O)O)[CH2:20]Cc3cccc(c3)OC>>CC[O:10][CH2:20]Cc1cccc(c1)OC.C[C@@]12CCC(=O)[C@H-:21][C@@]1(CCC2=O)O 10=20;20,21=21
4946

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tpi\t18\t2; 17\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-C CC[O-:10].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)[CH2:23][CH2:22][c:21]3cccc([cH:20]3)OC>>CC[O:10][cH:20]=c(c=cc=[c:21]=[CH2:22])OC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)[CH2-:23] 10=20;20,21=21,22;22,23=23
4946

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tpi\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3[cH:21][cH:20]cc(c3)OC>>[cH-:21]=c(c=c(c=[cH:20][O:10]CC)OC)CC[C@H]1C(=O)CC[C@@]2([C@]1(CCC2=O)O)C 10=20;20,21=21
4946

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])[CH2:10][CH2:11][C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-]>>[H:20][CH2:10][C:22](=[C@:21](CCc1cccc(c1)OC)[C@@]2(CCC(=O)[C@]2(C)[CH2+:11])O)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4946

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@:10]2([C@]1(CC[C:11]2=O)O)C)CCc3cccc(c3)OC.CC[O-]>>[H:20][C@@:10]1(CC[C:22](=[C@@:21]([C@@]1(CC[C+:11]=O)O)CCc2cccc(c2)OC)[O-:23])C.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4946

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@:10]1([CH2:11]CC2=O)O)C)CCc3cccc(c3)OC.CC[O-]>>[H:20][C@@:10]1([C@:21](=[C:22](CC[C@@]1(C)C(=O)C[CH2+:11])[O-:23])CCc2cccc(c2)OC)O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4946

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(C[CH2:11][C:10]2=O)O)C)CCc3cccc(c3)OC.CC[O-]>>[H:20][C:10](=O)[C@@]1(CC[C:22](=[C@@:21]([C@@]1(C[CH2+:11])O)CCc2cccc(c2)OC)[O-:23])C.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4946

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('36\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)[O:11][H:10])C)CCc3cccc(c3)OC.CC[O-]>>[H:10][H:20].CC[O-].C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)[O+:11])CCc3cccc(c3)OC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4946

---

[H:45][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:46])[O:24][C:25]([H:48])([H:49])[H:50])[H:47])[C:17]([H:42])([H:43])[C:16]([H:40])([H:41])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:34])[H:35])([H:32])[H:33])[O:14][H:36])[C:15]([H:37])([H:38])[H:39])([H:30])[H:31])([H:28])[H:29])[H:4])[H:44].[H:51][C:26]([H:52])([H:53])[C:27]([H:54])([H:55])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('54\tsigma\t27\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]>>[H:20][O:10]CC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C)[O-].[H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC>>[H:20][H:10].C[CH+:11][O-].C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4946

---

[H:16][C:8]1([C:1](=[O:2])[C:3]([C:6]([C:7]1([H:14])[H:15])([H:12])[H:13])([H:4])[H:11])[H:17].[H:18][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1CCC[C:22]1=[O:23].CC[O-:10]>>[H:20][O:10]CC.C1C[CH:21]=[C:22](C1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH:21]1CCC[C:22]1=[O:23].C[CH2:10][O-:11]>>[H:20][CH2:10]C.C1C[CH:21]=[C:22](C1)[O-:23].[O:11] 10,11=10,20;20,21=21,22;22,23=23
4949

---

[H:18][C:7]1=[C:8]([C:6]([C:4]([C:5]1([H:16])[H:17])([H:14])[H:15])([H:19])[H:20])[O-:9].[H:13][C:1](=[O:2])[C:3]([H:10])([H:11])[H:12]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '14\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>C[CH:20]([CH:10]1CCC[C:11]1=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21]1C[CH:10]=[C:11](C1)[O-:12].CC=O>>[H:20][CH:10]1C[CH-:21]C[C:11]1=[O:12].CC=O 10,11=10,20;12=11;20,21=21
4952

---

[H:18][C:7]1=[C:8]([C:6]([C:4]([C:5]1([H:16])[H:17])([H:14])[H:15])([H:19])[H:20])[O-:9].[H:13][C:1](=[O:2])[C:3]([H:10])([H:11])[H:12]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>C[CH:20]([CH:10]1CCC[C:11]1=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O C[CH:20]=[O:21].[CH2:10]1[CH2:11]C=C(C1)[O-]>>C[CH:20]([CH2:10]CC(=C[CH2+:11])[O-])[O-:21] 10,11=10,20;20,21=21
4952

---

[H:18][C:7]1=[C:8]([C:6]([C:4]([C:5]1([H:16])[H:17])([H:14])[H:15])([H:19])[H:20])[O-:9].[H:13][C:1](=[O:2])[C:3]([H:10])([H:11])[H:12]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2; 5\tsigma\t16\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>C[CH:20]([CH:10]1CCC[C:11]1=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_C=C > π^*_C=O [H:13][CH:12]1CC[C:10](=[CH:11]1)[O-].C[CH:20]=[O:21]>>[H+:13].C[CH:20]([C:10]1(CC[CH:12]=[CH:11]1)[O-])[O-:21] 10,11=10,20;12,13=11,12;20,21=21
4952

---

[H:18][C:7]1=[C:8]([C:6]([C:4]([C:5]1([H:16])[H:17])([H:14])[H:15])([H:19])[H:20])[O-:9].[H:13][C:1](=[O:2])[C:3]([H:10])([H:11])[H:12]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('16\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>C[CH:20]([CH:10]1CCC[C:11]1=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11]1CCC(=C1)[O-].C[CH:20]=[O:21]>>[H:10][CH:20](C)[O-:21].C1CC(=C[CH+:11]1)[O-] 10,11=10,20;20,21=21
4952

---

[H:28][C:13]1([C:14](=[O:15])[C@@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@H](C)[C@H]1CCCC1=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]CO.C[C@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@H](C)[C@H]1CCCC1=O.[CH2-:21]CO 10=20;20,21=21
4955

---

[H:28][C:13]1([C:14](=[O:15])[C@@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@H](C)[C@H]1CCCC1=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1C[C@@H](C(=O)C1)[C@@H](C)[O-:10].CCO>>[H:20][O:10][C@H](C)[C@H]1C[CH-:21]CC1=O.CCO 10=20;20,21=21
4955

---

[H:28][C:13]1([C:14](=[O:15])[C@@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@H](C)[C@H]1CCCC1=O.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@H]([C@H]1[CH2:11][CH2:10]CC1=O)[O-]>>[H:20][CH2:10]CC(=O)[C@H]([CH2+:11])[C@@H](C)[O-].CC[O-:21] 10,11=10,20;20,21=21
4955

---

[H:28][C:13]1([C:14](=[O:15])[C@@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('24\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@H](C)[C@H]1CCCC1=O.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CCC(=O)[C@H]1[C@@H](C)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C[C@H]([C@H]1[CH+:11]CCC1=O)[O-] 10,11=10,20;20,21=21
4955

---

[H:28][C:13]1([C:14](=[O:15])[C@@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('26\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@H](C)[C@H]1CCCC1=O.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1C[C@@H](C(=O)C1)[C@@H](C)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C[C@H]([C@H]1C[CH+:11]CC1=O)[O-] 10,11=10,20;20,21=21
4955

---

[H:28][C:13]1([C:14](=[O:15])[C@@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('28\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@H](C)[C@H]1CCCC1=O.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CC[C@@H](C1=O)[C@@H](C)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C[C@H]([C@H]1CC[CH+:11]C1=O)[O-] 10,11=10,20;20,21=21
4955

---

[H:28][C:13]1([C:14](=[O:15])[C@@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:10018][C:10003]([H:10019])([H:10020])[C:10002]([H:10016])([H:10017])[O:10007][H:10006].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10002\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCO.C[C@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@H](C)[C@H]1CCCC1=O.CCO.CC[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]CC.C[CH2:11][OH:10].C[C@H]([C@H]1CCCC1=O)[O-]>>[H:20][OH:10].C[CH2+:11].CC[O-:21].C[C@H]([C@H]1CCCC1=O)[O-] 10,11=10,20;20,21=21
4957

---

[H:19][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C@@:21]1(CCCC1=O)[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@-:21]1CCCC1=O)O 10=20;20,21=21
4958

---

[H:19][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@H]([C@H]1C[CH2:21][CH2:20]C1=O)O>>CC[O:10][CH2:20]C(=O)[C@H](C[CH2-:21])[C@@H](C)O 10=20;20,21=21
4958

---

[H:19][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1CC[C@@H](C1=O)[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@H]1CC[CH-:21]C1=O)O 10=20;20,21=21
4958

---

[H:19][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](C)[O-:10].C[C@H]([C@H]1CCCC1=O)O>>[H:20][O:10][CH-:21]C.C[C@H]([C@H]1CCCC1=O)O 10=20;20,21=21
4958

---

[H:19][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1CC[C:22](=[O:23])[C@@:21]1([H:20])[C@@H](C)O.CC[O-]>>[H:10][H:20].CC[O-].C[C@H]([C@@:21]1=[C:22](CC[CH+:11]1)[O-:23])O 10,11=10,20;20,21=21,22;22,23=23
4958

---

[H:19][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('25\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O>>[H:20][H:10].C[C@H]([C@@:21]1=[C:22](CCC1)[O-:23])O.[CH2+:11]C[O-] 10,11=10,20;20,21=21,22;22,23=23
4958

---

[H:19][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:10025][C:10013]([H:10026])([H:10027])[C:10014]([H:10028])([H:10029])[O-:10005].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10014\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.CC[O-].CC[O-:10]>>[H:20][O:10]CC.CC[O-].C[C@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C C[CH2:21][O-:20].CC[O-:10].C[C@H]([C@H]1CCCC1=O)O>>C[CH2-:21].CC[O:10][O-:20].C[C@H]([C@H]1CCCC1=O)O 10=20;20,21=21
4959

---

[H:28][C:13]1([C:14](=[O:15])[C@@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@H]1CCCC1=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@@H:20]([C@H:21]1CCCC1=O)[O-:10]>>CCO.C[C@H:20]=[O:10].C1C[C@H-:21]C(=O)C1 10=20;20,21=21
4961

---

[H:28][C:13]1([C:14](=[O:15])[C@@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t13\t2; 12\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@H]1CCCC1=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@@H](C1=O)[C@H](C)[O-:10].CCO>>[H:20][O:10][C@@H](C)[C@@H]([CH2-:23])C(=O)[CH:21]=[CH2:22].CCO 10=20;20,21=21,22;22,23=23
4961

---

[H:28][C:13]1([C:14](=[O:15])[C@@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('15\tpi\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@H]1CCCC1=O.CC[O-:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][O:21]CC.C[C@@H]([C@H]1CCC[C:11]1=[O:10])[O-]>>[H:20][O:10][C+:11]1CCC[C@@H]1[C@H](C)[O-].CC[O-:21] 10,11=10,20;20,21=21
4961

---

[H:19][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t9\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][C@@:22]1(CCCC1=O)[C@:21]([H:20])(C)O.CC[O-:10]>>[H-:23].[H:20][O:10]CC.C[C@@:21](=[C@:22]1CCCC1=O)O 10=20;20,21=21,22;22,23=23
4964

---

[H:19][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 8\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].C[C@@H]([C@H]1C[CH2:23][CH2:22][C:21]1=[O:20])O>>CC[O:10][O:20][C:21](=[CH2:22])[C@H](C[CH2-:23])[C@H](C)O 10=20;20,21=21,22;22,23=23
4964

---

[H:19][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21][C@@H]([C@H]1CCCC1=O)O.CC[O-:10]>>[H:20][O:10]CC.[CH2-:21][C@@H]([C@H]1CCCC1=O)O 10=20;20,21=21
4964

---

[H:19][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(C[CH2:11][CH2:10][C:22]1=[O:23])[C@H](C)O.CC[O-]>>[H:20][CH2:10][C:22](=[C@:21](C[CH2+:11])[C@H](C)O)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
4964

---

[H:28][C:13]1([C:14](=[O:15])[C@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@H](C)[C@@H]1CCCC1=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]CC.C[C@H]([C@@H]1CCCC1=O)[O-:10]>>[H-:21].CC[O:20][O:10][C@H](C)[C@@H]1CCCC1=O 10=20;20,21=21
4967

---

[H:28][C:13]1([C:14](=[O:15])[C@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '24\tsigma\t11\t2; 9\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@H](C)[C@@H]1CCCC1=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C:23](=O)[C@@H:22]1[C@@H](C)[O-:10].CCO>>[H:20][O:10][C@H](C)[C@@H:22]=[CH:21]CC[C-:23]=O.CCO 10=20;20,21=21,22;22,23=23
4967

---

[H:28][C:13]1([C:14](=[O:15])[C@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@H](C)[C@@H]1CCCC1=O.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@H:10]([C@@H:11]1CCCC1=O)[O-]>>[H][C@@:10]([H:20])(C)[O-].CC[O-:21].C1C[C@@H+:11]C(=O)C1 10,11=10,20;20,21=21
4967

---

[H:28][C:13]1([C:14](=[O:15])[C@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:10018][C:10003]([H:10019])([H:10020])[C:10002]([H:10016])([H:10017])[O:10007][H:10006].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10006\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCO.C[C@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@H](C)[C@@H]1CCCC1=O.CCO.CC[O-:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][O:10]CC.[H:20][O:21]CC.C[C@H]([C@@H]1CCCC1=O)[O-]>>[H+:11].[H:20][O:10]CC.CC[O-:21].C[C@H]([C@@H]1CCCC1=O)[O-] 10,11=10,20;20,21=21
4969

---

[H:19][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@H:21]([C@@H:20]1CCCC1=O)O>>CC[O:10][C@H:20]1CCCC1=O.C[C@H-:21]O 10=20;20,21=21
4970

---

[H:19][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t11\t2; 9\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@H:22]([C@@H]1CCCC1=O)[OH:23].CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[C@@H:22][C@@H]1CCCC1=O.[OH-:23] 10=20;20,21=21,22;22,23=23
4970

---

[H:19][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1C[C:22](=[O:23])[C@:21](C1)([H:20])[C@@H](C)O.CC[O-]>>[H:10][H:20].CC[O-].C[C@H]([C@:21]1=[C:22](C[CH+:11]C1)[O-:23])O 10,11=10,20;20,21=21,22;22,23=23
4970

---

[H:19][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('28\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C)[O-].[H:20][C@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O>>[H:20][H:10].C[CH+:11][O-].C[C@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10,11=10,20;20,21=21,22;22,23=23
4970

---

[H:10019][C:10008]1([C:10001](=[O:10002])[C@:10003]([C:10006]([C:10007]1([H:10017])[H:10018])([H:10015])[H:10016])([H:10004])[C@@:10009]([H:10010])([C:10011]([H:10021])([H:10022])[H:10023])[O:10012][H:10024])[H:10020].[H:19][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.CC[O-:10].C[C@H]([C@@H]1CCCC1=O)O>>[H:20][O:10]CC.C[C@H]([C@@H]1CCCC1=O)O.C[C@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.CC[O-].C[C@H]([C@@H:10]1CCC[C:11]1=O)O>>[H][C@@:10]([H:20])(CCC[C+:11]=O)[C@@H](C)O.CC[O-].C[C@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10,11=10,20;20,21=21,22;22,23=23
4972

---

[H:28][C:13]1([C:14](=[O:15])[C@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H]1CCCC1=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[CH2:20][OH:21].C[C@@H]([C@@H]1CCCC1=O)[O-:10]>>C[CH2:20][O:10][C@@H](C)[C@@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
4973

---

[H:28][C:13]1([C:14](=[O:15])[C@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t5\t2; 4\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H]1CCCC1=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][C@@:21]([H:20])([C@@H]1CCCC1=O)[O-:10].CCO>>[H-:23].[H:20][O:10][C@@:21](=[CH2:22])[C@@H]1CCCC1=O.CCO 10=20;20,21=21,22;22,23=23
4973

---

[H:28][C:13]1([C:14](=[O:15])[C@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2; 5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H]1CCCC1=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][C@:21]1(CCCC1=O)[C@:22]([H:23])(C)[O-:10].CCO>>[H-:23].[H:20][O:10][C@:22](=[C@@:21]1CCCC1=O)C.CCO 10=20;20,21=21,22;22,23=23
4973

---

[H:28][C:13]1([C:14](=[O:15])[C@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tpi\t14\t2; 9\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H]1CCCC1=O.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO.C[C@@H]([C@@H:22]1[CH2:23]CC[C:21]1=[O:20])[O-:10]>>CCO.C[C@H]1[C@@H:22]=[C:21]([O:20][O:10]1)CC[CH2-:23] 10=20;20,21=21,22;22,23=23
4973

---

[H:28][C:13]1([C:14](=[O:15])[C@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H]1CCCC1=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1C[C@H](C(=O)C1)[C@H](C)[O-:10].CCO>>[H-:21].CCO.C[C@H]1[C@@H]2C[CH:20]([O:10]1)CC2=O 10=20;20,21=21
4973

---

[H:28][C:13]1([C:14](=[O:15])[C@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tpi\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H]1CCCC1=O.CC[O-:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][O:21]CC.C[C@@H]([C@@H]1CCC[C:10]1=[O:11])[O-]>>[H:20][C:10]1(CCC[C@H]1[C@H](C)[O-])[O+:11].CC[O-:21] 10,11=10,20;20,21=21
4973

---

[H:28][C:13]1([C:14](=[O:15])[C@:9]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:10])[C@:5]([H:8])([C:4]([H:21])([H:22])[H:23])[O-:1])[H:29].[H:10018][C:10003]([H:10019])([H:10020])[C:10002]([H:10016])([H:10017])[O:10007][H:10006].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCO.C[C@@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H]1CCCC1=O.CCO.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]CC.CC[OH:10].C[C@@H]([C@@H]1CCCC1=O)[O-]>>[H:20][OH+:10]CC.CC[O-:21].C[C@@H]([C@@H]1CCCC1=O)[O-] 10=20;20,21=21
4975

---

[H:19][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].C[C@@H]([C@@H:22]1[CH2:23]CC[C:21]1=[O:20])O>>CC[O:10][O:20][C:21](=[C@H:22][C@H](C)O)CC[CH2-:23] 10=20;20,21=21,22;22,23=23
4976

---

[H:19][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1C[C@H](C(=O)C1)[C@H](C)O.CC[O-:10]>>[H-:21].CC[O:10][CH:20]1C[C@H](C(=O)C1)[C@H](C)O 10=20;20,21=21
4976

---

[H:19][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O CC[O-:10].C[C@@H:20]([C@@H]1CCCC1=O)[OH:21]>>CC[O:10][C@H:20](C)[C@@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
4976

---

[H:19][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC[O-:10].C[C@@H:21]([C@@H]1CCCC1=O)[OH:20]>>CC[O:10][OH:20].C[C@H-:21][C@@H]1CCCC1=O 10=20;20,21=21
4976

---

[H:19][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:17])[H:18])([H:15])[H:16])([H:4])[C@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O:12][H:24])[H:20].[H:25][C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.C[CH2:10][O-:11]>>[H:20][CH2:10]C.C[C@@H]([C@:21]1=[C:22](CCC1)[O-:23])O.[O:11] 10,11=10,20;20,21=21,22;22,23=23
4976

---

[H:22][C:11]([H:23])([H:24])[C:9](=[O:10])[C:8]([H:20])([H:21])[C:7]([H:18])([H:19])[C:6]([H:16])([H:17])[C:3]([H:4])([H:15])[C:1](=[O:2])[C:12]([H:25])([H:26])[H:27].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tpi\t9\t2; 8\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCCC(=O)C)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)CCC[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C[CH2:13][CH2:12][C:11](=[O:10])C)[C:22](=[O:23])C.CC[O-]>>[H:20][O:10][C:11](=[CH2:12])C.CC[O-].C[C:22](=[CH:21]C[CH2+:13])[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
4979

---

[H:22][C:11]([H:23])([H:24])[C:9](=[O:10])[C:8]([H:20])([H:21])[C:7]([H:18])([H:19])[C:6]([H:16])([H:17])[C:3]([H:4])([H:15])[C:1](=[O:2])[C:12]([H:25])([H:26])[H:27].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsp2\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCCC(=O)C)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)CCC[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCCC(=[O:10])C)[C:22](=[O:23])C.CC[O-]>>[H:20][O+:10]=C(C)CCC[CH:21]=[C:22](C)[O-:23].CC[O-] 10=20;20,21=21,22;22,23=23
4979

---

[H:22][C:11]([H:23])([H:24])[C:9](=[O:10])[C:8]([H:20])([H:21])[C:7]([H:18])([H:19])[C:6]([H:16])([H:17])[C:3]([H:4])([H:15])[C:1](=[O:2])[C:12]([H:25])([H:26])[H:27].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('28\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCCC(=O)C)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)CCC[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][CH:21](CCCC(=O)C)[C:22](=[O:23])C>>[H:20][H:10].CC(=O)CCC[CH:21]=[C:22](C)[O-:23].[CH2+:11]C[O-] 10,11=10,20;20,21=21,22;22,23=23
4979

---

[H:20]/[C:7](=[C:8](/[C:10]([H:21])([H:22])[H:23])\[O-:9])/[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1](=[O:2])[C:3]([H:11])([H:12])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CCC/[CH:10]=[C:11](\C)/[O-:12]>>C[C:11](=[O:12])[CH:10]1CCC[C:20]1(C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CC(=O)[CH2:20][CH2:21]C/[CH:10]=[C:11](\C)/[O-:12]>>CC(=O)[CH2:20][CH:10](C[CH2-:21])[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21
4982

---

[H:20]/[C:7](=[C:8](/[C:10]([H:21])([H:22])[H:23])\[O-:9])/[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1](=[O:2])[C:3]([H:11])([H:12])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2; 4\tsigma\t14\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CCC/[CH:10]=[C:11](\C)/[O-:12]>>C[C:11](=[O:12])[CH:10]1CCC[C:20]1(C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_C-H [H:23][CH:22](CC/[CH:10]=[C:11](\C)/[O-:12])[C:21](=[O:20])C>>[H-:23].C[C:21]1=[CH:22]CC[CH:10]([O:20]1)[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21,22;22,23=23
4982

---

[H:20]/[C:7](=[C:8](/[C:10]([H:21])([H:22])[H:23])\[O-:9])/[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1](=[O:2])[C:3]([H:11])([H:12])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CCC/[CH:10]=[C:11](\C)/[O-:12]>>C[C:11](=[O:12])[CH:10]1CCC[C:20]1(C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_O-C > π^*_C=O C[C:20](=[O:21])CCC/C=[C:11](\C)/[O-:10]>>C/[C+:11]=C\CCC[C:20](C)([O-:10])[O-:21] 10,11=10,20;20,21=21
4982

---

[H:20]/[C:7](=[C:8](/[C:10]([H:21])([H:22])[H:23])\[O-:9])/[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1](=[O:2])[C:3]([H:11])([H:12])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CCC/[CH:10]=[C:11](\C)/[O-:12]>>C[C:11](=[O:12])[CH:10]1CCC[C:20]1(C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][C:20](=[O:21])CCC/C=C(\C)/[O-]>>[H:10][C:20]([CH2+:11])(CCC/C=C(\C)/[O-])[O-:21] 10,11=10,20;20,21=21
4982

---

[H:10020]/[C:10007](=[C:10008](/[C:10010]([H:10021])([H:10022])[H:10023])\[O-:10009])/[C:10006]([H:10018])([H:10019])[C:10005]([H:10016])([H:10017])[C:10004]([H:10014])([H:10015])[C:10001](=[O:10002])[C:10003]([H:10011])([H:10012])[H:10013].[H:20]/[C:7](=[C:8](/[C:10]([H:21])([H:22])[H:23])\[O-:9])/[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1](=[O:2])[C:3]([H:11])([H:12])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10003\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC(=O)CCC/C=C(\C)/[O-].C[C:20](=[O:21])CCC/[CH:10]=[C:11](\C)/[O-:12]>>CC(=O)CCC/C=C(\C)/[O-].C[C:11](=[O:12])[CH:10]1CCC[C:20]1(C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O [CH3:11][C:10](=O)CCC/C=C(\C)/[O-].C[C:20](=[O:21])CCC/C=C(\C)/[O-]>>[CH3+:11].C/C(=C\CCC[C:10](=O)[C:20](C)(CCC/C=C(\C)/[O-])[O-:21])/[O-] 10,11=10,20;20,21=21
4984

---

[H:10020]/[C:10007](=[C:10008](/[C:10010]([H:10021])([H:10022])[H:10023])\[O-:10009])/[C:10006]([H:10018])([H:10019])[C:10005]([H:10016])([H:10017])[C:10004]([H:10014])([H:10015])[C:10001](=[O:10002])[C:10003]([H:10011])([H:10012])[H:10013].[H:20]/[C:7](=[C:8](/[C:10]([H:21])([H:22])[H:23])\[O-:9])/[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1](=[O:2])[C:3]([H:11])([H:12])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC(=O)CCC/C=C(\C)/[O-].C[C:20](=[O:21])CCC/[CH:10]=[C:11](\C)/[O-:12]>>CC(=O)CCC/C=C(\C)/[O-].C[C:11](=[O:12])[CH:10]1CCC[C:20]1(C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π^*_C=O CC(=[O:10])CCC/C=C(\C)/[O-].C[C:20](=[O:21])CCC/C=C(\C)/[O-]>>CC(=[O+:10][C:20](C)(CCC/C=C(\C)/[O-])[O-:21])CCC/C=C(\C)/[O-] 10=20;20,21=21
4984

---

[H:26][C:12]1([C:11]([C@:9]([C@@:14]([C:13]1([H:28])[H:29])([C:15]([H:30])([H:31])[H:32])[O-:1])([H:10])[C:5](=[O:8])[C:4]([H:21])([H:22])[H:23])([H:24])[H:25])[H:27].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H]1CCC[C@]1(C)[O-:10]>>[H:20][O:10][C@]1(CCC[C@@H]1C(=O)C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O.CC(=O)[C@H]1CCC[C@]1(C)[O-:10]>>[H-:21].C[CH:20](O)[O:10][C@]1(CCC[C@@H]1C(=O)C)C 10=20;20,21=21
4985

---

[H:26][C:12]1([C:11]([C@:9]([C@@:14]([C:13]1([H:28])[H:29])([C:15]([H:30])([H:31])[H:32])[O-:1])([H:10])[C:5](=[O:8])[C:4]([H:21])([H:22])[H:23])([H:24])[H:25])[H:27].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t13\t2; 12\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H]1CCC[C@]1(C)[O-:10]>>[H:20][O:10][C@]1(CCC[C@@H]1C(=O)C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1C[C@@H]([C@@]([CH:21]1[H:20])(C)[O-:10])C(=O)C.CCO>>[H-:23].[H:20][O:10][C@]1([CH:21]=[CH:22]C[C@@H]1C(=O)C)C.CCO 10=20;20,21=21,22;22,23=23
4985

---

[H:26][C:12]1([C:11]([C@:9]([C@@:14]([C:13]1([H:28])[H:29])([C:15]([H:30])([H:31])[H:32])[O-:1])([H:10])[C:5](=[O:8])[C:4]([H:21])([H:22])[H:23])([H:24])[H:25])[H:27].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H]1CCC[C@]1(C)[O-:10]>>[H:20][O:10][C@]1(CCC[C@@H]1C(=O)C)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][CH2:10][CH3:11].CC(=O)[C@H]1CCC[C@]1(C)[O-]>>[H:20][CH2:10][O-:21].[CH3+:11].CC(=O)[C@H]1CCC[C@]1(C)[O-] 10,11=10,20;20,21=21
4985

---

[H:17][C:7]1([C:6]([C@:3]([C@@:9]([C:8]1([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[C:1](=[O:2])[C:12]([H:25])([H:26])[H:27])([H:15])[H:16])[H:18].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C@]1(C)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@:21]1CCC[C@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C CC[O-:10].C[C:21](=[O:20])[C@H]1CCC[C@]1(C)O>>CC[O:10][O:20][C-:21](C)[C@H]1CCC[C@]1(C)O 10=20;20,21=21
4988

---

[H:17][C:7]1([C:6]([C@:3]([C@@:9]([C:8]1([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[C:1](=[O:2])[C:12]([H:25])([H:26])[H:27])([H:15])[H:16])[H:18].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C@]1(C)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@:21]1CCC[C@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1CC[C@:21]([C@@]1(C)O)([H:20])[C:22](=[O:23])C.CC[O-]>>[H:10][H:20].CC[O-].C[C:22](=[C@:21]1CC[CH+:11][C@]1(C)O)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4988

---

[H:26][C:12]1([C:11]([C@@:9]([C@@:14]([C:13]1([H:28])[H:29])([C:15]([H:30])([H:31])[H:32])[O-:1])([H:10])[C:5](=[O:8])[C:4]([H:21])([H:22])[H:23])([H:24])[H:25])[H:27].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t12\t2; 11\tsigma\t24\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H]1CCC[C@]1(C)[O-:10]>>[H:20][O:10][C@]1(CCC[C@H]1C(=O)C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1C[C@]([C@@H]([CH:22]1[H:23])C(=O)C)(C)[O-:10].CCO>>[H-:23].[H:20][O:10][C@]1(C[CH:21]=[CH:22][C@H]1C(=O)C)C.CCO 10=20;20,21=21,22;22,23=23
4991

---

[H:26][C:12]1([C:11]([C@@:9]([C@@:14]([C:13]1([H:28])[H:29])([C:15]([H:30])([H:31])[H:32])[O-:1])([H:10])[C:5](=[O:8])[C:4]([H:21])([H:22])[H:23])([H:24])[H:25])[H:27].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H]1CCC[C@]1(C)[O-:10]>>[H:20][O:10][C@]1(CCC[C@H]1C(=O)C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.CC(=O)[C@@H:21]1CCC[C@:20]1(C)[O-:10]>>CCO.C[C@:20](=[O:10])CCC[C@@H-:21]C(=O)C 10=20;20,21=21
4991

---

[H:26][C:12]1([C:11]([C@@:9]([C@@:14]([C:13]1([H:28])[H:29])([C:15]([H:30])([H:31])[H:32])[O-:1])([H:10])[C:5](=[O:8])[C:4]([H:21])([H:22])[H:23])([H:24])[H:25])[H:27].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '30\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H]1CCC[C@]1(C)[O-:10]>>[H:20][O:10][C@]1(CCC[C@H]1C(=O)C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@]1(CCC[C@H]1C(=O)C)[O-:10].CCO>>[H:20][O:10][C@]1(CCC[C@H]1C(=O)C)[CH2-:21].CCO 10=20;20,21=21
4991

---

[H:26][C:12]1([C:11]([C@@:9]([C@@:14]([C:13]1([H:28])[H:29])([C:15]([H:30])([H:31])[H:32])[O-:1])([H:10])[C:5](=[O:8])[C:4]([H:21])([H:22])[H:23])([H:24])[H:25])[H:27].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H]1CCC[C@]1(C)[O-:10]>>[H:20][O:10][C@]1(CCC[C@H]1C(=O)C)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.[CH3:11][C:10](=O)[C@@H]1CCC[C@]1(C)[O-]>>[H:20][C:10](=O)[C@@H]1CCC[C@]1(C)[O-].[CH3+:11].CC[O-:21] 10,11=10,20;20,21=21
4991

---

[H:17][C:7]1([C:6]([C@@:3]([C@@:9]([C:8]1([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[C:1](=[O:2])[C:12]([H:25])([H:26])[H:27])([H:15])[H:16])[H:18].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t24\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C@]1(C)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21]1CCC[C@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O:20][C@]1(CCC[C@H]1C(=O)C)C.CC[O-:10]>>[H-:21].CC[O:10][O:20][C@]1(CCC[C@H]1C(=O)C)C 10=20;20,21=21
4994

---

[H:17][C:7]1([C:6]([C@@:3]([C@@:9]([C:8]1([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[C:1](=[O:2])[C:12]([H:25])([H:26])[H:27])([H:15])[H:16])[H:18].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('21\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C@]1(C)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21]1CCC[C@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11][C@@]1(CCC[C@@:21]1([H:20])[C:22](=[O:23])C)O.CC[O-]>>[H:10][H:20].CC[O-].C[C:22](=[C@@:21]1CCC[C@]1([CH2+:11])O)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
4994

---

[H:26][C:12]1([C:11]([C@:9]([C@:14]([C:13]1([H:28])[H:29])([C:15]([H:30])([H:31])[H:32])[O-:1])([H:10])[C:5](=[O:8])[C:4]([H:21])([H:22])[H:23])([H:24])[H:25])[H:27].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tpi\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@@H]1C(=O)C)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C=O CCO.C[C:20](=[O:21])[C@H]1CCC[C@@]1(C)[O-:10]>>CCO.C[C@@]12CCC[C@@H]1[C:20]([O:10]2)(C)[O-:21] 10=20;20,21=21
4997

---

[H:26][C:12]1([C:11]([C@:9]([C@:14]([C:13]1([H:28])[H:29])([C:15]([H:30])([H:31])[H:32])[O-:1])([H:10])[C:5](=[O:8])[C:4]([H:21])([H:22])[H:23])([H:24])[H:25])[H:27].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tpi\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@@H]1C(=O)C)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C CCO.C[C:21](=[O:20])[C@H]1CCC[C@@]1(C)[O-:10]>>CCO.C[C-:21]1[C@H]2CCC[C@]2([O:10][O:20]1)C 10=20;20,21=21
4997

---

[H:26][C:12]1([C:11]([C@:9]([C@:14]([C:13]1([H:28])[H:29])([C:15]([H:30])([H:31])[H:32])[O-:1])([H:10])[C:5](=[O:8])[C:4]([H:21])([H:22])[H:23])([H:24])[H:25])[H:27].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@@H]1C(=O)C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1C[C@@H]([C@](C1)(C)[O-:10])C(=O)C.CCO>>[H:20][O:10][C@@]1(C[CH-:21]C[C@@H]1C(=O)C)C.CCO 10=20;20,21=21
4997

---

[H:26][C:12]1([C:11]([C@:9]([C@:14]([C:13]1([H:28])[H:29])([C:15]([H:30])([H:31])[H:32])[O-:1])([H:10])[C:5](=[O:8])[C:4]([H:21])([H:22])[H:23])([H:24])[H:25])[H:27].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@@H]1C(=O)C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC[C@@H]([C@]1(C)[O-:10])C(=O)C.CCO>>[H:20][O:10][C@@]1([CH-:21]CC[C@@H]1C(=O)C)C.CCO 10=20;20,21=21
4997

---

[H:26][C:12]1([C:11]([C@:9]([C@:14]([C:13]1([H:28])[H:29])([C:15]([H:30])([H:31])[H:32])[O-:1])([H:10])[C:5](=[O:8])[C:4]([H:21])([H:22])[H:23])([H:24])[H:25])[H:27].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@@H]1C(=O)C)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H:11]1CCC[C@@:10]1(C)[O-]>>[H:20][C@:10](C)(CCC[C@H+:11]C(=O)C)[O-].CC[O-:21] 10,11=10,20;20,21=21
4997

---

[H:17][C:7]1([C:6]([C@:3]([C@:9]([C:8]1([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[C:1](=[O:2])[C:12]([H:25])([H:26])[H:27])([H:15])[H:16])[H:18].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t8\t2; 7\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@:21]1CCC[C@@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@@H]([C@]1(C)O)C(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[C@@H]([CH2-:23])[C@@](C)([CH:21]=[CH2:22])O 10=20;20,21=21,22;22,23=23
5000

---

[H:17][C:7]1([C:6]([C@:3]([C@:9]([C:8]1([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[C:1](=[O:2])[C:12]([H:25])([H:26])[H:27])([H:15])[H:16])[H:18].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('28\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@:21]1CCC[C@@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][C@@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C>>[H:20][H:10].C[C:22](=[C@:21]1CCC[C@@]1(C)O)[O-:23].[CH2+:11]C[O-] 10,11=10,20;20,21=21,22;22,23=23
5000

---

[H:17][C:7]1([C:6]([C@:3]([C@:9]([C:8]1([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[C:1](=[O:2])[C:12]([H:25])([H:26])[H:27])([H:15])[H:16])[H:18].[H:10028][C:10013]([H:10029])([H:10030])[C:10014]([H:10031])([H:10032])[O-:10005].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10014\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.CC[O-].CC[O-:10]>>[H:20][O:10]CC.CC[O-].C[C:22](=[C@:21]1CCC[C@@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C C[CH2:21][O-:20].CC[O-:10].CC(=O)[C@H]1CCC[C@@]1(C)O>>C[CH2-:21].CC[O:10][O-:20].CC(=O)[C@H]1CCC[C@@]1(C)O 10=20;20,21=21
5001

---

[H:10017][C:10007]1([C:10006]([C@:10003]([C@:10009]([C:10008]1([H:10019])[H:10020])([C:10010]([H:10021])([H:10022])[H:10023])[O:10011][H:10024])([H:10004])[C:10001](=[O:10002])[C:10012]([H:10025])([H:10026])[H:10027])([H:10015])[H:10016])[H:10018].[H:17][C:7]1([C:6]([C@:3]([C@:9]([C:8]1([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[C:1](=[O:2])[C:12]([H:25])([H:26])[H:27])([H:15])[H:16])[H:18].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.CC[O-:10].CC(=O)[C@H]1CCC[C@@]1(C)O>>[H:20][O:10]CC.CC(=O)[C@H]1CCC[C@@]1(C)O.C[C:22](=[C@:21]1CCC[C@@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][C@@:12]1(CCC[C@@]1(C)O)[C:11](=[O:10])C.[H:20][C@@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.CC[O-]>>[H+:13].[H:20][O:10][C:11](=[C@:12]1CCC[C@@]1(C)O)C.CC[O-].C[C:22](=[C@:21]1CCC[C@@]1(C)O)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5002

---

[H:26][C:12]1([C:11]([C@@:9]([C@:14]([C:13]1([H:28])[H:29])([C:15]([H:30])([H:31])[H:32])[O-:1])([H:10])[C:5](=[O:8])[C:4]([H:21])([H:22])[H:23])([H:24])[H:25])[H:27].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tsigma\t3\t2; 2\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@H]1C(=O)C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][OH:23].CC(=O)[C@@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@H]1C(=O)C)C.[CH2:21]=[CH2:22].[OH-:23] 10=20;20,21=21,22;22,23=23
5003

---

[H:26][C:12]1([C:11]([C@@:9]([C@:14]([C:13]1([H:28])[H:29])([C:15]([H:30])([H:31])[H:32])[O-:1])([H:10])[C:5](=[O:8])[C:4]([H:21])([H:22])[H:23])([H:24])[H:25])[H:27].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@H]1C(=O)C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O.CC(=O)[C@@H]1CCC[C@@]1(C)[O-:10]>>[H-:21].C[CH:20](O)[O:10][C@@]1(CCC[C@H]1C(=O)C)C 10=20;20,21=21
5003

---

[H:26][C:12]1([C:11]([C@@:9]([C@:14]([C:13]1([H:28])[H:29])([C:15]([H:30])([H:31])[H:32])[O-:1])([H:10])[C:5](=[O:8])[C:4]([H:21])([H:22])[H:23])([H:24])[H:25])[H:27].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@H]1C(=O)C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.CC(=O)[C@@H]1[CH2:20][CH2:21]C[C@@]1(C)[O-:10]>>CCO.CC(=O)[C@@H]1[CH2:20][O:10][C@]1(C)C[CH2-:21] 10=20;20,21=21
5003

---

[H:26][C:12]1([C:11]([C@@:9]([C@:14]([C:13]1([H:28])[H:29])([C:15]([H:30])([H:31])[H:32])[O-:1])([H:10])[C:5](=[O:8])[C:4]([H:21])([H:22])[H:23])([H:24])[H:25])[H:27].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@H]1C(=O)C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1C[C@H]([C@](C1)(C)[O-:10])C(=O)C.CCO>>[H:20][O:10][C@@]1(C[CH-:21]C[C@H]1C(=O)C)C.CCO 10=20;20,21=21
5003

---

[H:26][C:12]1([C:11]([C@@:9]([C@:14]([C:13]1([H:28])[H:29])([C:15]([H:30])([H:31])[H:32])[O-:1])([H:10])[C:5](=[O:8])[C:4]([H:21])([H:22])[H:23])([H:24])[H:25])[H:27].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@H]1C(=O)C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]CC.CC(=[O:10])[C@@H]1CCC[C@@]1(C)[O-]>>[H:20][O+:10]=C(C)[C@@H]1CCC[C@@]1(C)[O-].CC[O-:21] 10=20;20,21=21
5003

---

[H:26][C:12]1([C:11]([C@@:9]([C@:14]([C:13]1([H:28])[H:29])([C:15]([H:30])([H:31])[H:32])[O-:1])([H:10])[C:5](=[O:8])[C:4]([H:21])([H:22])[H:23])([H:24])[H:25])[H:27].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@H]1C(=O)C)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H:11]1CCC[C@@:10]1(C)[O-]>>[H:20][C@:10](C)(CCC[C@@H+:11]C(=O)C)[O-].CC[O-:21] 10,11=10,20;20,21=21
5003

---

[H:26][C:12]1([C:11]([C@@:9]([C@:14]([C:13]1([H:28])[H:29])([C:15]([H:30])([H:31])[H:32])[O-:1])([H:10])[C:5](=[O:8])[C:4]([H:21])([H:22])[H:23])([H:24])[H:25])[H:27].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('16\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@H]1C(=O)C)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)[O:21][H:20].CC(=O)[C@@H]1CCC[C@@]1(C)[O-]>>[H:10][H:20].C[CH+:11][O-:21].CC(=O)[C@@H]1CCC[C@@]1(C)[O-] 10,11=10,20;20,21=21
5003

---

[H:26][C:12]1([C:11]([C@@:9]([C@:14]([C:13]1([H:28])[H:29])([C:15]([H:30])([H:31])[H:32])[O-:1])([H:10])[C:5](=[O:8])[C:4]([H:21])([H:22])[H:23])([H:24])[H:25])[H:27].[H:10018][C:10003]([H:10019])([H:10020])[C:10002]([H:10016])([H:10017])[O:10007][H:10006].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10002\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCO.CC(=O)[C@@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@H]1C(=O)C)C.CCO.CC[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]CC.C[CH2:11][OH:10].CC(=O)[C@@H]1CCC[C@@]1(C)[O-]>>[H:20][OH:10].C[CH2+:11].CC[O-:21].CC(=O)[C@@H]1CCC[C@@]1(C)[O-] 10,11=10,20;20,21=21
5005

---

[H:17][C:7]1([C:6]([C@@:3]([C@:9]([C:8]1([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[C:1](=[O:2])[C:12]([H:25])([H:26])[H:27])([H:15])[H:16])[H:18].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21]1CCC[C@@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CC(=O)[C@@H]1[CH2:21][CH2:20]C[C@@]1(C)O>>CC[O:10][CH2:20]C[C@](C)([C@@H]([CH2-:21])C(=O)C)O 10=20;20,21=21
5006

---

[H:17][C:7]1([C:6]([C@@:3]([C@:9]([C:8]1([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[C:1](=[O:2])[C:12]([H:25])([H:26])[H:27])([H:15])[H:16])[H:18].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t8\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21]1CCC[C@@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@H]([C@:22]1([CH3:23])O)C(=O)C.CC[O-:10]>>[H:20][O:10]CC.[CH3-:23].CC(=O)[C@@H]1CC[CH:21]=[C@@:22]1O 10=20;20,21=21,22;22,23=23
5006

---

[H:17][C:7]1([C:6]([C@@:3]([C@:9]([C:8]1([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[C:1](=[O:2])[C:12]([H:25])([H:26])[H:27])([H:15])[H:16])[H:18].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 9\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21]1CCC[C@@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][C@:21]1(CCC[C@@:22]1(C)[OH:23])C(=O)C.CC[O-:10]>>[H:20][O:10]CC.C[C@:22]1=[C@@:21](CCC1)C(=O)C.[OH-:23] 10=20;20,21=21,22;22,23=23
5006

---

[H:17][C:7]1([C:6]([C@@:3]([C@:9]([C:8]1([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[C:1](=[O:2])[C:12]([H:25])([H:26])[H:27])([H:15])[H:16])[H:18].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '24\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21]1CCC[C@@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O [H:20][O:21][C@@]1(CCC[C@H]1C(=O)C)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[C@@H]1CCC[C@@]1(C)[O-:21] 10=20;20,21=21
5006

---

[H:17][C:7]1([C:6]([C@@:3]([C@:9]([C:8]1([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[C:1](=[O:2])[C:12]([H:25])([H:26])[H:27])([H:15])[H:16])[H:18].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21]1CCC[C@@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C@@:10]1([CH3:11])O)[C:22](=[O:23])C.CC[O-]>>[H:20][C@@:10]1(CCC[C@:21]1=[C:22](C)[O-:23])O.[CH3+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5006

---

[H:17][C:7]1([C:6]([C@@:3]([C@:9]([C:8]1([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[C:1](=[O:2])[C:12]([H:25])([H:26])[H:27])([H:15])[H:16])[H:18].[H:28][C:13]([H:29])([H:30])[C:14]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21]1CCC[C@@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.C[CH2:10][O-:11]>>[H:20][CH2:10]C.C[C:22](=[C@@:21]1CCC[C@@]1(C)O)[O-:23].[O:11] 10,11=10,20;20,21=21,22;22,23=23
5006

---

[H:15][C:9]1([C:1](=[O:2])[C:3]([C:6](=[O:7])[C:8]1([H:13])[H:14])([H:4])[C:10]([H:17])([H:18])[H:19])[H:16].[H:20][C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21]1([C:22](=[O:23])CCC1=O)C.CC[O-:10]>>[H:20][O:10]CC.C[C:21]1=[C:22](CCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].C[CH:22]1[C:23](=O)CC[C:21]1=[O:20]>>CC[O:10][O:20][C:21](=[CH:22]C)CC[C-:23]=O 10=20;20,21=21,22;22,23=23
5009

---

[H:15][C:9]1([C:1](=[O:2])[C:3]([C:6](=[O:7])[C:8]1([H:13])[H:14])([H:4])[C:10]([H:17])([H:18])[H:19])[H:16].[H:10020][C:10011]([H:10021])([H:10022])[C:10012]([H:10023])([H:10024])[O-:10005].[H:20][C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10012\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21]1([C:22](=[O:23])CCC1=O)C.CC[O-].CC[O-:10]>>[H:20][O:10]CC.CC[O-].C[C:21]1=[C:22](CCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C C[CH2:21][O-:20].CC[O-:10].CC1C(=O)CCC1=O>>C[CH2-:21].CC[O:10][O-:20].CC1C(=O)CCC1=O 10=20;20,21=21
5010

---

[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[O:7][C:8]([H:17])([H:18])[H:19].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])OC>>CC[O:10][C:20](C)([O-:21])OC 10=20;20,21=21
σ_O-C > π^*_C=O CC[O-].C[C:20](=[O:21])[O:10][CH3:11]>>[CH3+:11].CC[O-].C[C:20](=[O:10])[O-:21] 10,11=10,20;20,21=21
5012

---

[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[O:7][C:8]([H:17])([H:18])[H:19].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t7\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])OC>>CC[O:10][C:20](C)([O-:21])OC 10=20;20,21=21
σ_C-O > π^*_C=O CC[O-].C[C:20](=[O:21])[O:11][CH3:10]>>CC[O-].C[C:20]([CH3:10])([O-:21])[O+:11] 10,11=10,20;20,21=21
5012

---

[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[O:7][C:8]([H:17])([H:18])[H:19].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('17\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])OC>>CC[O:10][C:20](C)([O-:21])OC 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11]O[C:20](=[O:21])C.CC[O-]>>[H:10][C:20](C)([O-:21])O[CH2+:11].CC[O-] 10,11=10,20;20,21=21
5012

---

[H:10009][C:10004]([H:10010])([H:10011])[C:10005]([H:10012])([H:10013])[O:10003][C@:10001]([C:10006]([H:10014])([H:10015])[H:10016])([O-:10002])[O:10007][C:10008]([H:10017])([H:10018])[H:10019].[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](C)([O-])OC.CC[O:21][C@:20](C)([O-:10])OC>>CC[O-:21].CCO[C@](C)([O-])OC.C[C@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_C-O CC[O:10][C@](C)([O-])OC.CC[O:21][C@:20](C)([O-])OC>>CC[O-:21].CC[O+:10]([C@](C)([O-])OC)[C@@:20](C)([O-])OC 10=20;20,21=21
5017

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:6][C@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[O:3][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C>>CCO[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C)O[C@:20](C)([O-])[O:21]C>>[H+:11].C[CH:10]1[C@:20](O1)(C)[O-].C[O-:21] 10,11=10,20;20,21=21
5018

---

[H:10009][C:10004]([H:10010])([H:10011])[C:10005]([H:10012])([H:10013])[O:10006][C@:10001]([C:10007]([H:10014])([H:10015])[H:10016])([O-:10002])[O:10003][C:10008]([H:10017])([H:10018])[H:10019].[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:6][C@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[O:3][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10007\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](C)([O-])OC.CCO[C@:20](C)([O-:10])[O:21]C>>CCO[C@:20](=[O:10])C.CCO[C@](C)([O-])OC.C[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CCO[C@:10]([CH3:11])([O-])OC.CCO[C@:20](C)([O-])[O:21]C>>[CH3+:11].CCO[C@:20](C)([C@@:10]([O-])(OC)OCC)[O-].C[O-:21] 10,11=10,20;20,21=21
5019

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[O:6][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:18][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C)[O-:10].CCOC(=O)C>>[H-:21].CCOC(=O)C.C[CH:20]=[O:10] 10=20;20,21=21
5020

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t15\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20](C)O[C:11](=[CH2:10])[O-:12].CC(=O)OC>>[H-:21].C[CH:20]1[CH2:10][C:11](=[O:12])O1.CC(=O)OC 10,11=10,20;12=11;20,21=21
5023

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O [CH3:10][CH2:11]OC(=C)[O-].C[C:20](=[O:21])OC>>[CH3:10][C:20](C)([O-:21])OC.C=C([O-])O[CH2+:11] 10,11=10,20;20,21=21
5023

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
σ_C-O > π^*_C=O CC[O:11][C:10](=C)[O-].C[C:20](=[O:21])OC>>CC[O+:11].C[C:20]([C:10](=C)[O-])([O-:21])OC 10,11=10,20;20,21=21
5023

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('17\tsigma\t7\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11]=C([O-])OCC.C[C:20](=[O:21])OC>>[H:10][C:20](C)([O-:21])OC.CCOC(=[CH+:11])[O-] 10,11=10,20;20,21=21
5023

---

[H:10017][C:10007](=[C:10008]([O-:10009])[O:10005][C:10004]([H:10015])([H:10016])[C:10003]([H:10012])([H:10013])[H:10014])[H:10018].[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tpi\t10007\t2')
n_O > π_C=C > π^*_C=O CCOC(=C)[O-].CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCOC(=C)[O-].CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C CCO[C:20](=[CH2:21])[O-].CCO[C:11](=[CH2:10])[O-:12].CC(=O)OC>>CCO[C:11](=[O:12])[CH2:10][C:20]([CH2-:21])([O-])OCC.CC(=O)OC 10,11=10,20;12=11;20,21=21
5024

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:10019][C:10006]([H:10020])([H:10021])[C:10001](=[O:10002])[O:10010][C:10011]([H:10022])([H:10023])[H:10024].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10006\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].CC(=O)OC.C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC.CC(=O)OC 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O CCOC(=C)[O-].[CH3:11][C:10](=O)OC.C[C:20](=[O:21])OC>>[CH3+:11].CCOC(=C)[O-].C[C:20]([C:10](=O)OC)([O-:21])OC 10,11=10,20;20,21=21
5025

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:10019][C:10006]([H:10020])([H:10021])[C:10001](=[O:10002])[O:10010][C:10011]([H:10022])([H:10023])[H:10024].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tpi\t10002\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].CC(=O)OC.C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC.CC(=O)OC 10,11=10,20;12=11;20,21=21
π_C=O > π^*_C=O CCOC(=C)[O-].C[C:10](=[O:11])OC.C[C:20](=[O:21])OC>>CCOC(=C)[O-].C[C:20]([C:10](C)([O+:11])OC)([O-:21])OC 10,11=10,20;20,21=21
5025

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10]COC(=O)C[C@:20](C)([O-])[O:21]C>>[H+:11].C[C@@:20]1([CH2:10]COC(=O)C1)[O-].C[O-:21] 10,11=10,20;20,21=21
5026

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t22\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10][O:21][C@:20](C)(CC(=O)OCC)[O-]>>[H+:11].CCOC(=O)C[C@:20](C)([CH2:10][O-:21])[O-] 10,11=10,20;20,21=21
5026

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].CCO[C:23](=O)[CH2:22][C:21](=[O:20])C>>CCO[C-:23]=O.CC[O:10][O:20][C:21](=[CH2:22])C 10=20;20,21=21,22;22,23=23
5029

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])[O:11][CH2:10]C.CC[O-]>>[H:20][CH2:10]C.CC[O-].CC(=O)[CH:21]=[C:22]([O-:23])[O+:11] 10,11=10,20;20,21=21,22;22,23=23
5029

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.C[CH2:11][O-:10]>>[H:20][O-:10].C[CH2+:11].CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5029

---

[H:20][C:11]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:14])[C:6](=[O:7])[O:8][C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[H:19].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)[O:11][CH2:10]C.CC[O-]>>[H:20][CH2:10]C.CC[O-].C[C:22](=[CH:21]C(=O)[O+:11])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5032

---

[H:10020][C:10011]([H:10021])([H:10022])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10014])[C:10006](=[O:10007])[O:10008][C:10009]([H:10015])([H:10016])[C:10010]([H:10017])([H:10018])[H:10019].[H:20][C:11]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:14])[C:6](=[O:7])[O:8][C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[H:19].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10].CCOC(=O)CC(=O)C>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-].CCOC(=O)[CH2:10][C:11](=O)C>>[H:20][CH2:10]C(=O)OCC.CC[O-].CCOC(=O)[CH:21]=[C:22](C)[O-:23].C[C+:11]=O 10,11=10,20;20,21=21,22;22,23=23
5033

---

[H:10020][C:10011]([H:10021])([H:10022])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10014])[C:10006](=[O:10007])[O:10008][C:10009]([H:10015])([H:10016])[C:10010]([H:10017])([H:10018])[H:10019].[H:20][C:11]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:14])[C:6](=[O:7])[O:8][C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[H:19].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10].CCOC(=O)CC(=O)C>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-].CCO[C:13](=O)[CH2:12][C:11](=[O:10])C>>[H:20][O:10][C:11](=[CH2:12])C.CC[O-].CCO[C+:13]=O.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5033

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]([C:21](=[O:20])C)C(=O)OCC.CC[O-:10]>>[H-:23].CCOC(=O)[CH:22]=[C:21](C)[O:20][O:10]CC 10=20;20,21=21,22;22,23=23
5034

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O CC[O-:10].C[CH2:20][O:21]C(=O)CC(=O)C>>C[CH2:20][O:10]CC.CC(=O)CC(=O)[O-:21] 10=20;20,21=21
5034

---

[H:10015][C:10008]([H:10016])([H:10017])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10014])[C:10001](=[O:10002])[O:10009][C:10010]([H:10018])([H:10019])[C:10011]([H:10020])([H:10021])[H:10022].[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)CC(=O)C>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12](C(=O)C)[C:11](=[O:10])OCC.[H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C(=O)C)OCC.CC[O-].CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5036

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CC[O:21][C:20](=O)C[C@@](C)([O-:10])OC>>CC[O-:21].C[C@@]1(C[C:20](=O)[O:10]1)OC 10=20;20,21=21
5039

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C)OC(=O)C[C@@:20](C)([O-])[O:21]C>>[H+:11].C[CH:10]1[C@@:20](CC(=O)O1)(C)[O-].C[O-:21] 10,11=10,20;20,21=21
5039

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([O-:10])OC>>CC[O-:21].C[C@@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@:21]([CH3:20])([O-:10])OC>>CCO[C@@-:21]([O:10][CH3:20])OC 10=20;20,21=21
5042

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([O-:10])OC>>CC[O-:21].C[C@@:20](=[O:10])OC 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]C[O:21][C@@:20](C)([O-])OC>>[H:10][C@:20](C)([O-])OC.[CH2+:11]C[O-:21] 10,11=10,20;20,21=21
5042

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[O:6][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:18][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].CCO[C:20](=[O:21])C>>CCO[C:20](C)([O-:21])[O:10]CC 10=20;20,21=21
5047

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[O:6][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:18][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t7\t2; 6\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_O-C [H:20][CH:21](C)[O:22][C:23](=O)C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[O:22].C[C-:23]=O 10=20;20,21=21,22;22,23=23
5047

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[O:6][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:18][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C)OC(=O)C.CC[O-:10]>>[H-:21].CC[O:10][CH:20](C)OC(=O)C 10=20;20,21=21
5047

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[O:6][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:18][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t10\t2; 9\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].CCOC(=O)C>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].CCOC(=O)C 10=20;20,21=21,22;22,23=23
5047

---

[H:26][C:7](=[C:8]([O-:9])[O:12][C:11]([H:24])([H:25])[C:10]([H:21])([H:22])[H:23])[H:27].[H:18][C:6]([H:19])([H:20])[C:1](=[O:2])[O:5][C:4]([H:16])([H:17])[C:3]([H:13])([H:14])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '13\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.CCO[C:11](=[CH2:10])[O-:12]>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OCC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23]C(=O)C.CCO[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])OCC.CC(=O)[O-:23].[CH2:22]=[CH2:21] 10,11=10,20;12=11;20,21=21,22;22,23=23
5050

---

[H:26][C:7](=[C:8]([O-:9])[O:12][C:11]([H:24])([H:25])[C:10]([H:21])([H:22])[H:23])[H:27].[H:18][C:6]([H:19])([H:20])[C:1](=[O:2])[O:5][C:4]([H:16])([H:17])[C:3]([H:13])([H:14])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t11\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C.CCO[C:11](=[CH2:10])[O-:12]>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OCC 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O CCO[C:20](=[O:21])C.[CH3:10][CH2:11]OC(=C)[O-]>>CCO[C:20]([CH3:10])(C)[O-:21].C=C([O-])O[CH2+:11] 10,11=10,20;20,21=21
5050

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t4\t2; 5\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23][C@](C)(CC(=O)OCC)[O-:10]>>[H:20][O:10][C@@](C)(CC(=O)OCC)[O-:23].[CH2:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
5053

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '21\tsigma\t7\t2; 8\tpi\t9\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])OCC)[C@](C)([O-:10])OCC>>[H:20][O:10][C@@](C)([CH:21]=[C:22]([O-:23])OCC)OCC 10=20;20,21=21,22;22,23=23
5053

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t6\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@](CC(=O)OCC)([O-:10])OCC>>[H:20][O:10][C@@]([CH2-:21])(CC(=O)OCC)OCC 10=20;20,21=21
5053

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][CH2:11]OC(=O)C[C@:20](C)([O-])[O:21]CC>>CC[O-:21].[CH3:10][C@@:20](C)(CC(=O)O[CH2+:11])[O-] 10,11=10,20;20,21=21
5053

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t8\t2; 6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[CH2:23]C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[CH2-:23].[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
5056

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tpi\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].CCOC(=O)C[C:20](=[O:21])C>>CCOC(=O)C[C:20](C)([O-:21])[O:10]CC 10=20;20,21=21
5056

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 8\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])CC(=O)OCC.CC[O-:10]>>[H-:23].CCOC(=O)C[C:21](=[CH2:22])[O:20][O:10]CC 10=20;20,21=21,22;22,23=23
5056

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C(=O)C)[C:22](=O)[O:23]CC.CC[O-:10]>>[H:20][O:10]CC.CC[O-:23].CC(=O)[CH:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
5056

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C CC[O-:10].CCO[C:21](=[O:20])CC(=O)C>>CCO[C-:21](CC(=O)C)[O:20][O:10]CC 10=20;20,21=21
5056

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C)O[C:22](=[O:23])[CH:21]([H:20])C(=O)C.CC[O-]>>[H:20][H:10].CC[O-].C[CH+:11]O[C:22](=[CH:21]C(=O)C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5056

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('26\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C)[O-].[H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC>>[H:20][H:10].CCO[C:22](=[CH:21]C(=O)C)[O-:23].C[CH+:11][O-] 10,11=10,20;20,21=21,22;22,23=23
5056

---

[H:20][C:11]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:14])[C:6](=[O:7])[O:8][C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[H:19].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('23\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC>>[H:20][H:10].CCOC(=O)[CH:21]=[C:22](C)[O-:23].[CH2+:11]C[O-] 10,11=10,20;20,21=21,22;22,23=23
5059

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C[O-:10].CCOC(=O)CC(=O)C>>[H:20][O:10]C[CH2-:21].CCOC(=O)CC(=O)C 10=20;20,21=21
5061

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:11](=[O:10])C)[C:22](=[O:23])OCC.CC[O-]>>[H:20][O:10][C+:11](C)[CH:21]=[C:22]([O-:23])OCC.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5061

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('20\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]CO[C:22](=[O:23])[CH:21]([H:20])C(=O)C.CC[O-]>>[H:20][H:10].CC[O-].CC(=O)[CH:21]=[C:22]([O-:23])OC[CH2+:11] 10,11=10,20;20,21=21,22;22,23=23
5061

---

[H:20][C:11]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:14])[C:6](=[O:7])[O:8][C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[H:19].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tpi\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
π_C=O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)[C:10](=[O:11])OCC.CC[O-]>>[H:20][C:10]([CH:21]=[C:22](C)[O-:23])([O+:11])OCC.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5064

---

[H:20][C:11]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:14])[C:6](=[O:7])[O:8][C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[H:19].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)[C:11](=[O:10])OCC.CC[O-]>>[H:20][O:10][C+:11]([CH:21]=[C:22](C)[O-:23])OCC.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5064

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)C[C@@](C)([O-:10])O[CH2:21][CH3:20]>>CCOC(=O)C[C@@](C)([O:10][CH3:20])O[CH2-:21] 10=20;20,21=21
5066

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_O-C C[CH2:21][O:20]C(=O)C[C@@](C)([O-:10])OCC>>C[CH2-:21].CCO[C@]1(CC(=O)[O:20][O:10]1)C 10=20;20,21=21
5066

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '23\tsigma\t11\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)OC(=O)C[C@@](C)([O-:10])OCC>>[H:20][O:10][C@](C)(CC(=O)O[CH-:21]C)OCC 10=20;20,21=21
5066

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
π_C=O > σ^*_C-O CCO[C:10](=[O:11])C[C@@:20](C)([O-])[O:21]CC>>CC[O-:21].CCO[C:10]1(C[C@:20]1(C)[O-])[O+:11] 10,11=10,20;20,21=21
5066

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2; 10\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
n_O > π_O=C > σ^*_C-O CC[O:12][C:11](=[O:10])C[C@@:20](C)([O-])[O:21]CC>>CC[O-:21].CC[O+:12]=[C:11]1C[C@:20]([O:10]1)(C)[O-] 10,11=10,20;12=11;20,21=21
5066

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('23\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C)OC(=O)C[C@@:20](C)([O-])[O:21]CC>>[H:10][C@:20](C)(CC(=O)O[CH+:11]C)[O-].CC[O-:21] 10,11=10,20;20,21=21
5066

---

[H:13][C:6]([H:14])([H:15])[C:3]([H:4])([H:12])[C:1](=[O:2])[O:7][C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[H:20].[H:21][C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t24\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C)[O-:10].CCC(=O)OCC>>[H-:21].CCC(=O)OCC.C[CH:20]=[O:10] 10=20;20,21=21
5069

---

[H:13][C:6]([H:14])([H:15])[C:3]([H:4])([H:12])[C:1](=[O:2])[O:7][C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[H:20].[H:21][C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])O[CH:11]([H:10])C.CC[O-]>>[H:20][H:10].CC[O-].C[CH:21]=[C:22]([O-:23])O[CH+:11]C 10,11=10,20;20,21=21,22;22,23=23
5069

---

[H:13][C:6]([H:14])([H:15])[C:3]([H:4])([H:12])[C:1](=[O:2])[O:7][C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[H:20].[H:21][C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('21\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][CH:21](C)[C:22](=[O:23])OCC>>[H:20][H:10].CCO[C:22](=[CH:21]C)[O-:23].[CH2+:11]C[O-] 10,11=10,20;20,21=21,22;22,23=23
5069

---

[H:30]/[C:7](=[C:8](/[O-:9])\[O:13][C:12]([H:28])([H:29])[C:11]([H:25])([H:26])[H:27])/[C:14]([H:31])([H:32])[H:33].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C:1](=[O:2])[O:5][C:6]([H:20])([H:21])[C:10]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '15\tsigma\t3\t2; 4\tsigma\t1\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])OCC.CCO/[C:11](=[CH:10]/C)/[O-:12]>>CC[C:20]([CH:10](C)[C:11](=[O:12])OCC)([O-:21])OCC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][C:23](=O)OCC.CCO/[C:11](=[CH:10]/C)/[O-:12]>>[H:20][CH:10](C)[C:11](=[O:12])OCC.CCO[C-:23]=O.[CH2:21]=[CH2:22] 10,11=10,20;12=11;20,21=21,22;22,23=23
5072

---

[H:30]/[C:7](=[C:8](/[O-:9])\[O:13][C:12]([H:28])([H:29])[C:11]([H:25])([H:26])[H:27])/[C:14]([H:31])([H:32])[H:33].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C:1](=[O:2])[O:5][C:6]([H:20])([H:21])[C:10]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2; 4\tsigma\t18\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])OCC.CCO/[C:11](=[CH:10]/C)/[O-:12]>>CC[C:20]([CH:10](C)[C:11](=[O:12])OCC)([O-:21])OCC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_C-H [H:23][CH:22](C)[C:21](=[O:20])OCC.CCO/[C:11](=[CH:10]/C)/[O-:12]>>[H-:23].CCO[C:21](=[CH:22]C)[O:20][CH:10](C)[C:11](=[O:12])OCC 10,11=10,20;12=11;20,21=21,22;22,23=23
5072

---

[H:30]/[C:7](=[C:8](/[O-:9])\[O:13][C:12]([H:28])([H:29])[C:11]([H:25])([H:26])[H:27])/[C:14]([H:31])([H:32])[H:33].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C:1](=[O:2])[O:5][C:6]([H:20])([H:21])[C:10]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])OCC.CCO/[C:11](=[CH:10]/C)/[O-:12]>>CC[C:20]([CH:10](C)[C:11](=[O:12])OCC)([O-:21])OCC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C[CH2:21][C:20](=O)OCC.CCO/[C:11](=[CH:10]/C)/[O-:12]>>C[CH2-:21].CCO[C:11](=[O:12])[CH:10](C)[C:20](=O)OCC 10,11=10,20;12=11;20,21=21
5072

---

[H:30]/[C:7](=[C:8](/[O-:9])\[O:13][C:12]([H:28])([H:29])[C:11]([H:25])([H:26])[H:27])/[C:14]([H:31])([H:32])[H:33].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C:1](=[O:2])[O:5][C:6]([H:20])([H:21])[C:10]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t15\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])OCC.CCO/[C:11](=[CH:10]/C)/[O-:12]>>CC[C:20]([CH:10](C)[C:11](=[O:12])OCC)([O-:21])OCC 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10]C[C:20](=[O:21])OCC.CCO/C(=C/C)/[O-]>>[H+:11].CCO/C(=C/C)/[O-].CCO[C:20]1([CH2:10]C1)[O-:21] 10,11=10,20;20,21=21
5072

---

[H:30]/[C:7](=[C:8](/[O-:9])\[O:13][C:12]([H:28])([H:29])[C:11]([H:25])([H:26])[H:27])/[C:14]([H:31])([H:32])[H:33].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C:1](=[O:2])[O:5][C:6]([H:20])([H:21])[C:10]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])OCC.CCO/[C:11](=[CH:10]/C)/[O-:12]>>CC[C:20]([CH:10](C)[C:11](=[O:12])OCC)([O-:21])OCC 10,11=10,20;12=11;20,21=21
n_O > π^*_C=O CC[C:20](=[O:21])[O:10]CC.CCO/C(=C/C)/[O-]>>CC[C:20](=[O+:10]CC)[O-:21].CCO/C(=C/C)/[O-] 10=20;20,21=21
5072

---

[H:30]/[C:7](=[C:8](/[O-:9])\[O:13][C:12]([H:28])([H:29])[C:11]([H:25])([H:26])[H:27])/[C:14]([H:31])([H:32])[H:33].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C:1](=[O:2])[O:5][C:6]([H:20])([H:21])[C:10]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tsigma\t25\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])OCC.CCO/[C:11](=[CH:10]/C)/[O-:12]>>CC[C:20]([CH:10](C)[C:11](=[O:12])OCC)([O-:21])OCC 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10]CO/C(=C/C)/[O-].CC[C:20](=[O:21])OCC>>[H+:11].CC[C:20]([CH2:10]CO/C(=C/C)/[O-])([O-:21])OCC 10,11=10,20;20,21=21
5072

---

[H:30]/[C:7](=[C:8](/[O-:9])\[O:13][C:12]([H:28])([H:29])[C:11]([H:25])([H:26])[H:27])/[C:14]([H:31])([H:32])[H:33].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C:1](=[O:2])[O:5][C:6]([H:20])([H:21])[C:10]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('28\tsigma\t12\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])OCC.CCO/[C:11](=[CH:10]/C)/[O-:12]>>CC[C:20]([CH:10](C)[C:11](=[O:12])OCC)([O-:21])OCC 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11](C)O/C(=C/C)/[O-].CC[C:20](=[O:21])OCC>>[H:10][C:20](CC)([O-:21])OCC.C/C=C(\[O-])/O[CH+:11]C 10,11=10,20;20,21=21
5072

---

[H:16][C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C@:1]([C@@:6]([H:7])([C:9](=[O:10])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:8]([H:21])([H:22])[H:23])([O-:2])[O:3][C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_C-O CC[C@:20]([C@H](C)C(=O)OCC)([O-:10])[O:21]CC>>CC[C@:20](=[O:10])[C@H](C)C(=O)OCC.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@]([C@H:21]([CH3:20])C(=O)OCC)([O-:10])OCC>>CC[C@]([C@H-:21]C(=O)OCC)([O:10][CH3:20])OCC 10=20;20,21=21
5075

---

[H:16][C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C@:1]([C@@:6]([H:7])([C:9](=[O:10])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:8]([H:21])([H:22])[H:23])([O-:2])[O:3][C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '26\tsigma\t13\t2')
n_O > σ^*_C-O CC[C@:20]([C@H](C)C(=O)OCC)([O-:10])[O:21]CC>>CC[C@:20](=[O:10])[C@H](C)C(=O)OCC.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]COC(=O)[C@@H](C)[C@@](CC)([O-:10])OCC>>[H:20][O:10][C@](CC)([C@H](C)C(=O)OC[CH2-:21])OCC 10=20;20,21=21
5075

---

[H:16][C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C@:1]([C@@:6]([H:7])([C:9](=[O:10])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:8]([H:21])([H:22])[H:23])([O-:2])[O:3][C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '29\tsigma\t14\t2')
n_O > σ^*_C-O CC[C@:20]([C@H](C)C(=O)OCC)([O-:10])[O:21]CC>>CC[C@:20](=[O:10])[C@H](C)C(=O)OCC.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O[C@@](CC)([C@H](C)C(=O)OCC)[O-:10]>>[H:20][O:10][C@](CC)([C@H](C)C(=O)OCC)O[CH-:21]C 10=20;20,21=21
5075

---

[H:16][C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C@:1]([C@@:6]([H:7])([C:9](=[O:10])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:8]([H:21])([H:22])[H:23])([O-:2])[O:3][C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@:20]([C@H](C)C(=O)OCC)([O-:10])[O:21]CC>>CC[C@:20](=[O:10])[C@H](C)C(=O)OCC.CC[O-:21] 10=20;20,21=21
π_C=O > σ^*_C-O CC[C@:20]([C@H](C)[C:10](=[O:11])OCC)([O-])[O:21]CC>>CC[C@@:20]1([C@@H]([C:10]1([O+:11])OCC)C)[O-].CC[O-:21] 10,11=10,20;20,21=21
5075

---

[H:16][C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C@:1]([C@@:6]([H:7])([C:9](=[O:10])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:8]([H:21])([H:22])[H:23])([O-:2])[O:3][C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('19\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@:20]([C@H](C)C(=O)OCC)([O-:10])[O:21]CC>>CC[C@:20](=[O:10])[C@H](C)C(=O)OCC.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C)[C@:20]([C@H](C)C(=O)OCC)([O-])[O:21]CC>>[H:10][C@:20]([CH+:11]C)([C@H](C)C(=O)OCC)[O-].CC[O-:21] 10,11=10,20;20,21=21
5075

---

[H:10016][C:10004]([H:10017])([H:10018])[C:10005]([H:10019])([H:10020])[C@:10001]([C@@:10006]([H:10007])([C:10009](=[O:10010])[O:10011][C:10012]([H:10024])([H:10025])[C:10013]([H:10026])([H:10027])[H:10028])[C:10008]([H:10021])([H:10022])[H:10023])([O-:10002])[O:10003][C:10014]([H:10029])([H:10030])[C:10015]([H:10031])([H:10032])[H:10033].[H:16][C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C@:1]([C@@:6]([H:7])([C:9](=[O:10])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:8]([H:21])([H:22])[H:23])([O-:2])[O:3][C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@]([C@H](C)C(=O)OCC)([O-])OCC.CC[C@:20]([C@H](C)C(=O)OCC)([O-:10])[O:21]CC>>CC[C@:20](=[O:10])[C@H](C)C(=O)OCC.CC[C@]([C@H](C)C(=O)OCC)([O-])OCC.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[CH2:11][C@:10]([C@H](C)C(=O)OCC)([O-])OCC.CC[C@:20]([C@H](C)C(=O)OCC)([O-])[O:21]CC>>C[CH2+:11].CC[C@:20]([C@H](C)C(=O)OCC)([C@@:10]([C@H](C)C(=O)OCC)([O-])OCC)[O-].CC[O-:21] 10,11=10,20;20,21=21
5077

---

[H:10016][C:10004]([H:10017])([H:10018])[C:10005]([H:10019])([H:10020])[C@:10001]([C@@:10006]([H:10007])([C:10009](=[O:10010])[O:10011][C:10012]([H:10024])([H:10025])[C:10013]([H:10026])([H:10027])[H:10028])[C:10008]([H:10021])([H:10022])[H:10023])([O-:10002])[O:10003][C:10014]([H:10029])([H:10030])[C:10015]([H:10031])([H:10032])[H:10033].[H:16][C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C@:1]([C@@:6]([H:7])([C:9](=[O:10])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:8]([H:21])([H:22])[H:23])([O-:2])[O:3][C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@]([C@H](C)C(=O)OCC)([O-])OCC.CC[C@:20]([C@H](C)C(=O)OCC)([O-:10])[O:21]CC>>CC[C@:20](=[O:10])[C@H](C)C(=O)OCC.CC[C@]([C@H](C)C(=O)OCC)([O-])OCC.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CC[C@]([C@H](C)C(=O)OCC)([O-])[O:10]CC.CC[C@:20]([C@H](C)C(=O)OCC)([O-])[O:21]CC>>CC[C@]([C@H](C)C(=O)OCC)([O-])[O+:10](CC)[C@:20](CC)([C@H](C)C(=O)OCC)[O-].CC[O-:21] 10=20;20,21=21
5077

---

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[C:22](=[C@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CCC(=O)[C@H:21]([CH3:20])C(=O)OCC.CC[O-:10]>>CCC(=O)[C@H-:21]C(=O)OCC.CC[O:10][CH3:20] 10=20;20,21=21
5078

---

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[C:22](=[C@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CCC(=O)[C@H](C)[C:20](=[O:21])OCC.CC[O-:10]>>CCC(=O)[C@H](C)[C:20]([O-:21])(OCC)[O:10]CC 10=20;20,21=21
5078

---

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[C:22](=[C@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][CH2:21]C(=O)[C@H](C)C(=O)OCC.CC[O-:10]>>CC[O:10][CH3:20].CCOC(=O)[C@@H](C)C(=O)[CH2-:21] 10=20;20,21=21
5078

---

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t26\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[C:22](=[C@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]CC(=O)[C@H](C)C(=O)OCC.CC[O-:10]>>[H-:21].CC[O:10][CH2:20]CC(=O)[C@H](C)C(=O)OCC 10=20;20,21=21
5078

---

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[C:22](=[C@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH2:10][C@@:21]([H:20])([C:22](=[O:23])CC)C(=O)OCC.CC[O-]>>[H+:11].[H:20][CH2:10][C@@:21](=[C:22](CC)[O-:23])C(=O)OCC.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5078

---

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[C:22](=[C@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])CC)C(=O)OCC.[CH3:10][CH2:11][O-]>>[H:20][CH3:10].CC[C:22](=[C@:21](C)C(=O)OCC)[O-:23].[CH2+:11][O-] 10,11=10,20;20,21=21,22;22,23=23
5078

---

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[C:22](=[C@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])CC)C(=O)OCC.C[CH2:10][O-:11]>>[H:20][CH2:10]C.CC[C:22](=[C@:21](C)C(=O)OCC)[O-:23].[O:11] 10,11=10,20;20,21=21,22;22,23=23
5078

---

[H:10026][C:10013]([H:10027])([H:10028])[C:10012]([H:10024])([H:10025])[C:10001](=[O:10002])[C@@:10003]([H:10004])([C:10007](=[O:10008])[O:10009][C:10010]([H:10019])([H:10020])[C:10011]([H:10021])([H:10022])[H:10023])[C:10006]([H:10016])([H:10017])[H:10018].[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CCC(=O)[C@H](C)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCC(=O)[C@H](C)C(=O)OCC.CC[C:22](=[C@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][C@:11](C)(C(=O)CC)C(=O)OCC.[H:20][C@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-]>>[H:10][H:20].CC[C:22](=[C@:21](C)C(=O)OCC)[O-:23].CCC(=O)[C@+:11](C)C(=O)OCC.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5080

---

[H:21][C:10]([H:22])([H:23])[C:9]([H:19])([H:20])[C:7](=[O:8])[C@@:3]([H:4])([C:1](=[O:2])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)(C(=O)CC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCC(=O)[C@@:21](=[C:22]([O-:23])OCC)C 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](C)(C(=O)[CH2:11][CH3:10])[C:22](=[O:23])OCC.CC[O-]>>[H:20][CH3:10].CC[O-].CCO[C:22](=[C@@:21](C)C(=O)[CH2+:11])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5081

---

[H:21][C:10]([H:22])([H:23])[C:9]([H:19])([H:20])[C:7](=[O:8])[C@@:3]([H:4])([C:1](=[O:2])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('26\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)(C(=O)CC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCC(=O)[C@@:21](=[C:22]([O-:23])OCC)C 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]CO[C:22](=[O:23])[C@@:21]([H:20])(C)C(=O)CC.CC[O-]>>[H:20][H:10].CCC(=O)[C@@:21](=[C:22]([O-:23])OC[CH2+:11])C.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5081

---

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[C:22](=[C@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][C@:22](C)([C:21](=[O:20])CC)C(=O)OCC.CC[O-:10]>>[H-:23].CC[C:21](=[C@:22](C)C(=O)OCC)[O:20][O:10]CC 10=20;20,21=21,22;22,23=23
5083

---

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[C:22](=[C@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20][C@@H](C(=O)CC)C(=O)OCC.CC[O-:10]>>[H-:21].CCC(=O)[C@H]([CH2:20][O:10]CC)C(=O)OCC 10=20;20,21=21
5083

---

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[C:22](=[C@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][CH2:21]C(=O)[C@H](C)C(=O)OCC.CC[O-:10]>>CC[O:10][CH3:20].CCOC(=O)[C@@H](C)C(=O)[CH2-:21] 10=20;20,21=21
5083

---

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '32\tsigma\t15\t2; 14\tsigma\t29\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[C:22](=[C@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].CCC(=O)[C@H](C)C(=O)OCC>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].CCC(=O)[C@H](C)C(=O)OCC 10=20;20,21=21,22;22,23=23
5083

---

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[C:22](=[C@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])CC)C(=O)[O:10][CH2:11]C.CC[O-]>>[H:20][O:10]C(=O)[C@:21](=[C:22](CC)[O-:23])C.C[CH2+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5083

---

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tpi\t7\t2; 9\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[C:22](=[C@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])CC)[C:11](=[O:10])[O:12]CC.CC[O-]>>[H:20][O:10][C:11](=[O+:12]CC)[C@:21](=[C:22](CC)[O-:23])C.CC[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
5083

---

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[C:22](=[C@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])CC)C(=O)OCC.[CH3:11][CH2:10][O-]>>[H:20][CH2:10][O-].[CH3+:11].CC[C:22](=[C@:21](C)C(=O)OCC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5083

---

[H:21][C:10]([H:22])([H:23])[C:9]([H:19])([H:20])[C:7](=[O:8])[C@@:3]([H:4])([C:1](=[O:2])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)(C(=O)CC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCC(=O)[C@@:21](=[C:22]([O-:23])OCC)C 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH2:10][C@@:21]([H:20])(C(=O)CC)[C:22](=[O:23])OCC.CC[O-]>>[H+:11].[H:20][CH2:10][C@:21](=[C:22]([O-:23])OCC)C(=O)CC.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5086

---

[H:21][C:10]([H:22])([H:23])[C:9]([H:19])([H:20])[C:7](=[O:8])[C@@:3]([H:4])([C:1](=[O:2])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)(C(=O)CC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCC(=O)[C@@:21](=[C:22]([O-:23])OCC)C 10=20;20,21=21,22;22,23=23
π_C=O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:10](=[O:11])CC)[C:22](=[O:23])OCC.CC[O-]>>[H:20][C:10](CC)([C@@:21](=[C:22]([O-:23])OCC)C)[O+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5086

---

[H:16][C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C@@:1]([C@@:6]([H:7])([C:9](=[O:10])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:8]([H:21])([H:22])[H:23])([O-:2])[O:3][C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t8\t2')
n_O > σ^*_C-O CC[C@@:20]([C@H](C)C(=O)OCC)([O-:10])[O:21]CC>>CC[C@@:20](=[O:10])[C@H](C)C(=O)OCC.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@@]([C@H:20]([CH3:21])C(=O)OCC)([O-:10])OCC>>[CH3-:21].CC[C@]1([C@@H:20]([O:10]1)C(=O)OCC)OCC 10=20;20,21=21
5088

---

[H:16][C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C@@:1]([C@@:6]([H:7])([C:9](=[O:10])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:8]([H:21])([H:22])[H:23])([O-:2])[O:3][C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '26\tsigma\t13\t2')
n_O > σ^*_C-O CC[C@@:20]([C@H](C)C(=O)OCC)([O-:10])[O:21]CC>>CC[C@@:20](=[O:10])[C@H](C)C(=O)OCC.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]COC(=O)[C@@H](C)[C@](CC)([O-:10])OCC>>[H:20][O:10][C@@](CC)([C@H](C)C(=O)OC[CH2-:21])OCC 10=20;20,21=21
5088

---

[H:16][C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C@@:1]([C@@:6]([H:7])([C:9](=[O:10])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:8]([H:21])([H:22])[H:23])([O-:2])[O:3][C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t21\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@:20]([C@H](C)C(=O)OCC)([O-:10])[O:21]CC>>CC[C@@:20](=[O:10])[C@H](C)C(=O)OCC.CC[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10][C@H](C(=O)OCC)[C@:20](CC)([O-])[O:21]CC>>[H+:11].CC[C@@:20]1([CH2:10][C@@H]1C(=O)OCC)[O-].CC[O-:21] 10,11=10,20;20,21=21
5088

---

[H:16][C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C@@:1]([C@@:6]([H:7])([C:9](=[O:10])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:8]([H:21])([H:22])[H:23])([O-:2])[O:3][C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tpi\t9\t2; 11\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@:20]([C@H](C)C(=O)OCC)([O-:10])[O:21]CC>>CC[C@@:20](=[O:10])[C@H](C)C(=O)OCC.CC[O-:21] 10=20;20,21=21
n_O > π_O=C > σ^*_C-O CC[C@@:20]([C@H](C)[C:11](=[O:10])[O:12]CC)([O-])[O:21]CC>>CC[C@:20]1([C@@H]([C:11](=[O+:12]CC)[O:10]1)C)[O-].CC[O-:21] 10,11=10,20;12=11;20,21=21
5088

---

[H:16][C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C@@:1]([C@@:6]([H:7])([C:9](=[O:10])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:8]([H:21])([H:22])[H:23])([O-:2])[O:3][C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('24\tsigma\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@:20]([C@H](C)C(=O)OCC)([O-:10])[O:21]CC>>CC[C@@:20](=[O:10])[C@H](C)C(=O)OCC.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C)OC(=O)[C@@H](C)[C@:20](CC)([O-])[O:21]CC>>[H:10][C@@:20](CC)([C@H](C)C(=O)O[CH+:11]C)[O-].CC[O-:21] 10,11=10,20;20,21=21
5088

---

[H:10016][C:10004]([H:10017])([H:10018])[C:10005]([H:10019])([H:10020])[C@@:10001]([C@@:10006]([H:10007])([C:10009](=[O:10010])[O:10011][C:10012]([H:10024])([H:10025])[C:10013]([H:10026])([H:10027])[H:10028])[C:10008]([H:10021])([H:10022])[H:10023])([O-:10002])[O:10003][C:10014]([H:10029])([H:10030])[C:10015]([H:10031])([H:10032])[H:10033].[H:16][C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C@@:1]([C@@:6]([H:7])([C:9](=[O:10])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:8]([H:21])([H:22])[H:23])([O-:2])[O:3][C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@]([C@H](C)C(=O)OCC)([O-])OCC.CC[C@@:20]([C@H](C)C(=O)OCC)([O-:10])[O:21]CC>>CC[C@@:20](=[O:10])[C@H](C)C(=O)OCC.CC[C@@]([C@H](C)C(=O)OCC)([O-])OCC.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[CH2:11][C@@:10]([C@H](C)C(=O)OCC)([O-])OCC.CC[C@@:20]([C@H](C)C(=O)OCC)([O-])[O:21]CC>>C[CH2+:11].CC[C@@:20]([C@H](C)C(=O)OCC)([C@:10]([C@H](C)C(=O)OCC)([O-])OCC)[O-].CC[O-:21] 10,11=10,20;20,21=21
5090

---

[H:16][C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C@:1]([C@:6]([H:7])([C:9](=[O:10])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:8]([H:21])([H:22])[H:23])([O-:2])[O:3][C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@:20]([C@@H](C)C(=O)OCC)([O-:10])[O:21]CC>>CC[C@:20](=[O:10])[C@@H](C)C(=O)OCC.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CC[C@]([C@@H](C)C(=O)OCC)([O-:10])[O:21][CH2:20]C>>CC[C@@]([C@@H](C)C(=O)OCC)([O-:21])[O:10][CH2:20]C 10=20;20,21=21
5091

---

[H:16][C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C@:1]([C@:6]([H:7])([C:9](=[O:10])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:8]([H:21])([H:22])[H:23])([O-:2])[O:3][C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@:20]([C@@H](C)C(=O)OCC)([O-:10])[O:21]CC>>CC[C@:20](=[O:10])[C@@H](C)C(=O)OCC.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CC[C@:20]([C@@H:10](C)[C:11](=O)OCC)([O-])[O:21]CC>>CC[C@@:20](=[C@@H:10]C)[O-].CC[O-:21].CCO[C+:11]=O 10,11=10,20;20,21=21
5091

---

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t6\t2; 3\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[C:22](=[C@@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22](C(=O)CC)[C:23](=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCC(=O)[C@@H:22]=[CH2:21].CCO[C-:23]=O 10=20;20,21=21,22;22,23=23
5094

---

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsp2\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[C:22](=[C@@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])CC)C(=[O:10])OCC.CC[O-]>>[H:20][O+:10]=C([C@@:21](=[C:22](CC)[O-:23])C)OCC.CC[O-] 10=20;20,21=21,22;22,23=23
5094

---

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[C:22](=[C@@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])CC)C(=O)[O:10]CC.CC[O-]>>[H:20][O+:10](CC)C(=O)[C@@:21](=[C:22](CC)[O-:23])C.CC[O-] 10=20;20,21=21,22;22,23=23
5094

---

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[C:22](=[C@@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11][C@:21]([H:20])([C:22](=[O:23])CC)C(=O)OCC.CC[O-]>>[H:20][H:10].CC[C:22](=[C@@:21]([CH2+:11])C(=O)OCC)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5094

---

[H:21][C:10]([H:22])([H:23])[C:9]([H:19])([H:20])[C:7](=[O:8])[C@:3]([H:4])([C:1](=[O:2])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tpi\t7\t2; 9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)(C(=O)CC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCC(=O)[C@:21](=[C:22]([O-:23])OCC)C 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:11](=[O:10])[CH2:12][CH3:13])[C:22](=[O:23])OCC.CC[O-]>>[H:20][O:10][C:11](=[CH2:12])[C@:21](=[C:22]([O-:23])OCC)C.[CH3+:13].CC[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5097

---

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[C:22](=[C@@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][C@@:22](C)(C(=O)CC)[C:21](=[O:20])OCC.CC[O-:10]>>[H-:23].CCC(=O)[C@:22](=[C:21](OCC)[O:20][O:10]CC)C 10=20;20,21=21,22;22,23=23
5099

---

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[C:1](=[O:2])[C@:3]([H:4])([C:7](=[O:8])[O:9][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[H:23])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])CC)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CC[C:22](=[C@@:21](C)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C)OC(=O)[C@H](C)C(=O)CC.CC[O-:10]>>[H-:21].CCC(=O)[C@@H](C)C(=O)O[CH:20](C)[O:10]CC 10=20;20,21=21
5099

---

[H:21][C:10]([H:22])([H:23])[C:9]([H:19])([H:20])[C:7](=[O:8])[C@:3]([H:4])([C:1](=[O:2])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)(C(=O)CC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCC(=O)[C@:21](=[C:22]([O-:23])OCC)C 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH2:10][C@:21]([H:20])(C(=O)CC)[C:22](=[O:23])OCC.CC[O-]>>[H+:11].[H:20][CH2:10][C@@:21](=[C:22]([O-:23])OCC)C(=O)CC.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5102

---

[H:21][C:10]([H:22])([H:23])[C:9]([H:19])([H:20])[C:7](=[O:8])[C@:3]([H:4])([C:1](=[O:2])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)(C(=O)CC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCC(=O)[C@:21](=[C:22]([O-:23])OCC)C 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)(C(=O)[CH2:10][CH3:11])[C:22](=[O:23])OCC.CC[O-]>>[H:20][CH2:10]C(=O)[C@:21](=[C:22]([O-:23])OCC)C.[CH3+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5102

---

[H:10021][C:10010]([H:10022])([H:10023])[C:10009]([H:10019])([H:10020])[C:10007](=[O:10008])[C@:10003]([H:10004])([C:10001](=[O:10002])[O:10011][C:10012]([H:10024])([H:10025])[C:10013]([H:10026])([H:10027])[H:10028])[C:10006]([H:10016])([H:10017])[H:10018].[H:21][C:10]([H:22])([H:23])[C:9]([H:19])([H:20])[C:7](=[O:8])[C@:3]([H:4])([C:1](=[O:2])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:6]([H:16])([H:17])[H:18].[H:29][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)(C(=O)CC)[C:22](=[O:23])OCC.CCC(=O)[C@@H](C)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCC(=O)[C@@H](C)C(=O)OCC.CCC(=O)[C@:21](=[C:22]([O-:23])OCC)C 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)(C(=O)CC)[C:22](=[O:23])OCC.CCC(=O)[C@@H:10](C)[C:11](=O)OCC.CC[O-]>>[H][C@@:10]([H:20])(C)C(=O)CC.CCC(=O)[C@:21](=[C:22]([O-:23])OCC)C.CC[O-].CCO[C+:11]=O 10,11=10,20;20,21=21,22;22,23=23
5103

---

[H:16][C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C@@:1]([C@:6]([H:7])([C:9](=[O:10])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:8]([H:21])([H:22])[H:23])([O-:2])[O:3][C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t4\t2; 5\tsigma\t1\t2')
n_O > σ^*_C-O CC[C@@:20]([C@@H](C)C(=O)OCC)([O-:10])[O:21]CC>>CC[C@@:20](=[O:10])[C@@H](C)C(=O)OCC.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][C@@:23]([C@@H](C)C(=O)OCC)([O-:10])OCC>>[H:20][O:10][C@-:23]([C@@H](C)C(=O)OCC)OCC.[CH2:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
5104

---

[H:16][C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C@@:1]([C@:6]([H:7])([C:9](=[O:10])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:8]([H:21])([H:22])[H:23])([O-:2])[O:3][C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tsigma\t5\t2')
n_O > σ^*_C-O CC[C@@:20]([C@@H](C)C(=O)OCC)([O-:10])[O:21]CC>>CC[C@@:20](=[O:10])[C@@H](C)C(=O)OCC.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[C@@]([C@@H](C)C(=O)OCC)([O-:10])OCC>>[H:20][O:10][C@@]([CH-:21]C)([C@@H](C)C(=O)OCC)OCC 10=20;20,21=21
5104

---

[H:16][C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C@@:1]([C@:6]([H:7])([C:9](=[O:10])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:8]([H:21])([H:22])[H:23])([O-:2])[O:3][C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsigma\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@:20]([C@@H](C)C(=O)OCC)([O-:10])[O:21]CC>>CC[C@@:20](=[O:10])[C@@H](C)C(=O)OCC.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CC[C@@:20]([C@@H](C)C(=O)O[CH2:11][CH3:10])([O-])[O:21]CC>>CC[C@:20]([CH3:10])([C@@H](C)C(=O)O[CH2+:11])[O-].CC[O-:21] 10,11=10,20;20,21=21
5104

---

[H:16][C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C@@:1]([C@:6]([H:7])([C:9](=[O:10])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:8]([H:21])([H:22])[H:23])([O-:2])[O:3][C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('29\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@:20]([C@@H](C)C(=O)OCC)([O-:10])[O:21]CC>>CC[C@@:20](=[O:10])[C@@H](C)C(=O)OCC.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C)[O:21][C@:20](CC)([C@@H](C)C(=O)OCC)[O-]>>[H:10][C@@:20](CC)([C@@H](C)C(=O)OCC)[O-].C[CH+:11][O-:21] 10,11=10,20;20,21=21
5104

---

[H:10016][C:10004]([H:10017])([H:10018])[C:10005]([H:10019])([H:10020])[C@@:10001]([C@:10006]([H:10007])([C:10009](=[O:10010])[O:10011][C:10012]([H:10024])([H:10025])[C:10013]([H:10026])([H:10027])[H:10028])[C:10008]([H:10021])([H:10022])[H:10023])([O-:10002])[O:10003][C:10014]([H:10029])([H:10030])[C:10015]([H:10031])([H:10032])[H:10033].[H:16][C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C@@:1]([C@:6]([H:7])([C:9](=[O:10])[O:11][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[H:28])[C:8]([H:21])([H:22])[H:23])([O-:2])[O:3][C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10014\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@]([C@@H](C)C(=O)OCC)([O-])OCC.CC[C@@:20]([C@@H](C)C(=O)OCC)([O-:10])[O:21]CC>>CC[C@@:20](=[O:10])[C@@H](C)C(=O)OCC.CC[C@@]([C@@H](C)C(=O)OCC)([O-])OCC.CC[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O CC[C@@]([C@@H](C)C(=O)OCC)([O-])[O:10][CH2:11]C.CC[C@@:20]([C@@H](C)C(=O)OCC)([O-])[O:21]CC>>C[CH2+:11].CC[C@@]([C@@H](C)C(=O)OCC)([O-])[O:10][C@@:20](CC)([C@@H](C)C(=O)OCC)[O-].CC[O-:21] 10,11=10,20;20,21=21
5106

---

[H:19][C:9]1([C:1](=[O:2])[C:3]([C:6]([C:7]([C:8]1([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:4])[H:12])[H:20].[H:21][C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1CCCC[C:22]1=[O:23].CC[O-:10]>>[H:20][O:10]CC.C1CC[C:22](=[CH:21]C1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C1[CH2:20][CH2:21]C(=O)CC1>>CC[O:10][CH2:20]CCCC(=O)[CH2-:21] 10=20;20,21=21
5107

---

[H:19][C:9]1([C:1](=[O:2])[C:3]([C:6]([C:7]([C:8]1([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:4])[H:12])[H:20].[H:21][C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t7\t2; 6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1CCCC[C:22]1=[O:23].CC[O-:10]>>[H:20][O:10]CC.C1CC[C:22](=[CH:21]C1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C(=O)CC1.CC[O-:10]>>[H:20][O:10]CC.[CH2-:23]C(=O)CC[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
5107

---

[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:18][C:1](=[O:2])[O:5][C:4]([H:16])([H:17])[C:3]([H:13])([H:14])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O CCO[CH:20]=[O:21].C1CC[C:11](=[CH:10]C1)[O-:12]>>CCO[CH:20]([CH:10]1CCCC[C:11]1=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_O-C C[CH2:21][O:20]C=O.C1CC[C:11](=[CH:10]C1)[O-:12]>>C[CH2-:21].C1CC[C:11](=[O:12])[CH:10](C1)[O:20]C=O 10,11=10,20;12=11;20,21=21
5110

---

[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:18][C:1](=[O:2])[O:5][C:4]([H:16])([H:17])[C:3]([H:13])([H:14])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '16\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O CCO[CH:20]=[O:21].C1CC[C:11](=[CH:10]C1)[O-:12]>>CCO[CH:20]([CH:10]1CCCC[C:11]1=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21](C)OC=O.C1CC[C:11](=[CH:10]C1)[O-:12]>>[H:20][CH:10]1CCCC[C:11]1=[O:12].C[CH-:21]OC=O 10,11=10,20;12=11;20,21=21
5110

---

[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:18][C:1](=[O:2])[O:5][C:4]([H:16])([H:17])[C:3]([H:13])([H:14])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '18\tsigma\t1\t2')
n_O > π_C=C > π^*_C=O CCO[CH:20]=[O:21].C1CC[C:11](=[CH:10]C1)[O-:12]>>CCO[CH:20]([CH:10]1CCCC[C:11]1=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][C:21](=O)OCC.C1CC[C:11](=[CH:10]C1)[O-:12]>>[H:20][CH:10]1CCCC[C:11]1=[O:12].CCO[C-:21]=O 10,11=10,20;12=11;20,21=21
5110

---

[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:18][C:1](=[O:2])[O:5][C:4]([H:16])([H:17])[C:3]([H:13])([H:14])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[CH:20]=[O:21].C1CC[C:11](=[CH:10]C1)[O-:12]>>CCO[CH:20]([CH:10]1CCCC[C:11]1=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π^*_C=O CC[O:10][CH:20]=[O:21].C1CCC(=CC1)[O-]>>CC[O+:10]=[CH:20][O-:21].C1CCC(=CC1)[O-] 10=20;20,21=21
5110

---

[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:18][C:1](=[O:2])[O:5][C:4]([H:16])([H:17])[C:3]([H:13])([H:14])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2; 12\tsigma\t6\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[CH:20]=[O:21].C1CC[C:11](=[CH:10]C1)[O-:12]>>CCO[CH:20]([CH:10]1CCCC[C:11]1=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π_C=C > π^*_C=O CCO[CH:20]=[O:21].[CH2:13]1CC[C:10](=[CH:11][CH2:12]1)[O-]>>CCO[CH:20]([C:10](CC[CH2+:13])([CH:11]=[CH2:12])[O-])[O-:21] 10,11=10,20;12,13=11,12;20,21=21
5110

---

[H:26][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t5\t2; 4\tsigma\t15\t2')
n_O > σ^*_C-O CC[O:21][C@H:20]([C@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@H](C1)[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])O[C@H]([C@H]1CCCCC1=O)[O-:10]>>[H-:23].[H:20][O:10][C@@H]([C@H]1CCCCC1=O)O[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
5113

---

[H:26][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t10\t2; 9\tsigma\t20\t2')
n_O > σ^*_C-O CC[O:21][C@H:20]([C@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@H](C1)[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCC(=O)[C@H]([CH:22]1[H:23])[C@H]([O-:10])OCC>>[H-:23].[H:20][O:10][C@@H]([C@H]1[CH:22]=[CH:21]CCC1=O)OCC 10=20;20,21=21,22;22,23=23
5113

---

[H:26][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_C-O CC[O:21][C@H:20]([C@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@H](C1)[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@H]([C@H]1CC[CH2:21][CH2:20]C1=O)[O-:10]>>CCO[C@@H]1[C@H](C(=O)[CH2:20][O:10]1)CC[CH2-:21] 10=20;20,21=21
5113

---

[H:26][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_C-O CC[O:21][C@H:20]([C@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@H](C1)[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@H]([C@H]1CCC[CH2:20][C:21]1=O)[O-:10]>>CCO[C@@H]1[C@@H](CCC[CH2:20][O:10]1)[C-:21]=O 10=20;20,21=21
5113

---

[H:26][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tsigma\t11\t2; 12\tsigma\t13\t2')
n_O > σ^*_C-O CC[O:21][C@H:20]([C@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@H](C1)[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@@H]([C:23](=O)[CH2:22]1)[C@H]([O-:10])OCC>>[H:20][O:10][C@@H]([C@@H](CC[CH:21]=[CH2:22])[C-:23]=O)OCC 10=20;20,21=21,22;22,23=23
5113

---

[H:26][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@H:20]([C@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@H](C1)[C@@H:20]=[O:10] 10=20;20,21=21
σ_C-C > σ^*_C-O CC[O:21][C@H:20]([C@H]1C[CH2:11][CH2:10]CC1=O)[O-]>>CC[O-:21].[CH2+:11]C[C@@H]1[C@H:20]([CH2:10]CC1=O)[O-] 10,11=10,20;20,21=21
5113

---

[H:22][C:1](=[O:2])[C@@:3]1([C:10](=[O:11])[C:9]([C:8]([C:7]([C:6]1([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])[H:4].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCCC1=O)[CH:22]=[O:23].CC[O-:10]>>[H:20][O:10]CC.C1CCC(=O)[C@@:21](=[CH:22][O-:23])C1 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH2:21]1CCC(=O)[C@H]([CH2:20]1)C=O>>CC[O:10][CH2:20][C@H](C=O)C(=O)CC[CH2-:21] 10=20;20,21=21
5116

---

[H:22][C:1](=[O:2])[C@@:3]1([C:10](=[O:11])[C:9]([C:8]([C:7]([C:6]1([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])[H:4].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCCC1=O)[CH:22]=[O:23].CC[O-:10]>>[H:20][O:10]CC.C1CCC(=O)[C@@:21](=[CH:22][O-:23])C1 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C1C[CH2:21][C:20](=O)[C@H](C1)C=O>>CC[O:10][C:20](=O)[C@H](CCC[CH2-:21])C=O 10=20;20,21=21
5116

---

[H:22][C:1](=[O:2])[C@@:3]1([C:10](=[O:11])[C:9]([C:8]([C:7]([C:6]1([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])[H:4].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCCC1=O)[CH:22]=[O:23].CC[O-:10]>>[H:20][O:10]CC.C1CCC(=O)[C@@:21](=[CH:22][O-:23])C1 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(CCC[CH2:23][C:22]1=O)C=O.CC[O-:10]>>[H:20][O:10]CC.[CH2-:23]CCC[C@@:21](=[C:22]=O)C=O 10=20;20,21=21,22;22,23=23
5116

---

[H:22][C:1](=[O:2])[C@@:3]1([C:10](=[O:11])[C:9]([C:8]([C:7]([C:6]1([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])[H:4].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCCC1=O)[CH:22]=[O:23].CC[O-:10]>>[H:20][O:10]CC.C1CCC(=O)[C@@:21](=[CH:22][O-:23])C1 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1CCCC(=O)[C@@:21]1([H:20])[CH:22]=[O:23].CC[O-]>>[H:10][H:20].CC[O-].C1C[CH+:11][C@:21](=[CH:22][O-:23])C(=O)C1 10,11=10,20;20,21=21,22;22,23=23
5116

---

[H:10022][C:10001](=[O:10002])[C@@:10003]1([C:10010](=[O:10011])[C:10009]([C:10008]([C:10007]([C:10006]1([H:10014])[H:10015])([H:10016])[H:10017])([H:10018])[H:10019])([H:10020])[H:10021])[H:10004].[H:22][C:1](=[O:2])[C@@:3]1([C:10](=[O:11])[C:9]([C:8]([C:7]([C:6]1([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])[H:4].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCCC1=O)[CH:22]=[O:23].CC[O-:10].C1CCC(=O)[C@H](C1)C=O>>[H:20][O:10]CC.C1CCC(=O)[C@H](C1)C=O.C1CCC(=O)[C@@:21](=[CH:22][O-:23])C1 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][C@@:11]1(CCCCC1=O)C=O.[H:20][C@@:21]1(CCCCC1=O)[CH:22]=[O:23].CC[O-]>>[H:10][H:20].CC[O-].C1CCC(=O)[C@@:21](=[CH:22][O-:23])C1.C1CC[C@@+:11](C(=O)C1)C=O 10,11=10,20;20,21=21,22;22,23=23
5118

---

[H:26][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_C-O CC[O:21][C@@H:20]([C@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@H](C1)[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21]([C@H]1CCCCC1=O)([O-:10])OCC>>[H:20][O:10][C@-:21]([C@H]1CCCCC1=O)OCC 10=20;20,21=21
5119

---

[H:26][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_C-O CC[O:21][C@@H:20]([C@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@H](C1)[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@H]([C@H]1C[CH2:21][CH2:20]CC1=O)[O-:10]>>CCO[C@H]1[C@H](C(=O)C[CH2:20][O:10]1)C[CH2-:21] 10=20;20,21=21
5119

---

[H:26][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t7\t2')
n_O > σ^*_C-O CC[O:21][C@@H:20]([C@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@H](C1)[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@H]([C@H:21]1CCCC[C:20]1=O)[O-:10]>>CCO[C@H]1[C@H-:21]CCCC[C:20](=O)[O:10]1 10=20;20,21=21
5119

---

[H:26][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tpi\t13\t2; 7\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@H:20]([C@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@H](C1)[C@H:20]=[O:10] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_C-O CC[O:21][C@@H:20]([C@H:12]1[CH2:13]CCC[C:11]1=[O:10])[O-]>>CC[O-:21].[CH2+:13]CCC[C:11]1=[C@@H:12][C@@H:20]([O:10]1)[O-] 10,11=10,20;12,13=11,12;20,21=21
5119

---

[H:10026][C:10012]1([C:10013](=[O:10014])[C@@:10007]([C:10009]([C:10010]([C:10011]1([H:10024])[H:10025])([H:10022])[H:10023])([H:10020])[H:10021])([H:10008])[C@@:10001]([H:10006])([O-:10002])[O:10003][C:10005]([H:10018])([H:10019])[C:10004]([H:10015])([H:10016])[H:10017])[H:10027].[H:26][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10005\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@H]([C@H]1CCCCC1=O)[O-].CC[O:21][C@@H:20]([C@H]1CCCCC1=O)[O-:10]>>CC[O-:21].CCO[C@@H]([C@H]1CCCCC1=O)[O-].C1CCC(=O)[C@H](C1)[C@H:20]=[O:10] 10=20;20,21=21
σ_O-C > σ^*_C-O C[CH2:11][O:10][C@@H]([C@H]1CCCCC1=O)[O-].CC[O:21][C@@H:20]([C@H]1CCCCC1=O)[O-]>>C[CH2+:11].CC[O-:21].C1CCC(=O)[C@H](C1)[C@@H]([O-])[O:10][C@H:20]([C@H]2CCCCC2=O)[O-] 10,11=10,20;20,21=21
5121

---

[H:26][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t4\t2; 5\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@H:20]([C@@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@@H](C1)[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23][C@H]([C@@H]1CCCCC1=O)[O-:10]>>[H:20][O:10][C@@H]([C@@H]1CCCCC1=O)[O-:23].[CH2:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
5122

---

[H:26][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_C-O CC[O:21][C@H:20]([C@@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@@H](C1)[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@H](C(=O)C1)[C@H]([O-:10])OCC>>[H:20][O:10][C@@H]([C@H]([CH2-:23])C(=O)C[CH:21]=[CH2:22])OCC 10=20;20,21=21,22;22,23=23
5122

---

[H:26][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_C-O CC[O:21][C@H:20]([C@@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@@H](C1)[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@H]([C@@H]1CC[CH2:20][CH2:21]C1=O)[O-:10]>>CCO[C@@H]1[C@H](CC[CH2:20][O:10]1)C(=O)[CH2-:21] 10=20;20,21=21
5122

---

[H:26][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t24\t2')
n_O > σ^*_C-O CC[O:21][C@H:20]([C@@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@@H](C1)[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC[C@H](C(=O)C1)[C@H]([O-:10])OCC>>[H-:21].CCO[C@@H]1[C@@H]2CC[CH:20]([O:10]1)CC2=O 10=20;20,21=21
5122

---

[H:26][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tpi\t13\t2')
n_O > σ^*_C-O CC[O:21][C@H:20]([C@@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@@H](C1)[C@@H:20]=[O:10] 10=20;20,21=21
n_O > π^*_O=C CCO[C@H]([C@@H]1CCCC[C:21]1=[O:20])[O-:10]>>CCO[C@@H]1[C@@H]2CCCC[C-:21]2[O:20][O:10]1 10=20;20,21=21
5122

---

[H:10026][C:10012]1([C:10013](=[O:10014])[C@:10007]([C:10009]([C:10010]([C:10011]1([H:10024])[H:10025])([H:10022])[H:10023])([H:10020])[H:10021])([H:10008])[C@:10001]([H:10006])([O-:10002])[O:10003][C:10005]([H:10018])([H:10019])[C:10004]([H:10015])([H:10016])[H:10017])[H:10027].[H:26][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-O CCO[C@H]([C@@H]1CCCCC1=O)[O-].CC[O:21][C@H:20]([C@@H]1CCCCC1=O)[O-:10]>>CC[O-:21].CCO[C@H]([C@@H]1CCCCC1=O)[O-].C1CCC(=O)[C@@H](C1)[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_O-C CCO[C@H:21]([C@@H]1CCCCC1=O)[O-:20].CCO[C@H]([C@@H]1CCCCC1=O)[O-:10]>>CCO[C@H-:21][C@@H]1CCCCC1=O.CCO[C@H]([C@@H]1CCCCC1=O)[O:10][O-:20] 10=20;20,21=21
5123

---

[H:22][C:1](=[O:2])[C@:3]1([C:10](=[O:11])[C:9]([C:8]([C:7]([C:6]1([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])[H:4].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t10\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCCC1=O)[CH:22]=[O:23].CC[O-:10]>>[H:20][O:10]CC.C1CCC(=O)[C@:21](=[CH:22][O-:23])C1 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][C@:22]1(CCCC[C:21]1=[O:20])C=O.CC[O-:10]>>[H-:23].CC[O:10][O:20][C:21]1=[C@:22](CCCC1)C=O 10=20;20,21=21,22;22,23=23
5125

---

[H:22][C:1](=[O:2])[C@:3]1([C:10](=[O:11])[C:9]([C:8]([C:7]([C:6]1([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])[H:4].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCCC1=O)[CH:22]=[O:23].CC[O-:10]>>[H:20][O:10]CC.C1CCC(=O)[C@:21](=[CH:22][O-:23])C1 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1CC[C@H](C(=O)C1)C=O.CC[O-:10]>>[H-:21].CC[O:10][CH:20]1CC[C@H](C(=O)C1)C=O 10=20;20,21=21
5125

---

[H:22][C:1](=[O:2])[C@:3]1([C:10](=[O:11])[C:9]([C:8]([C:7]([C:6]1([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])[H:4].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCCC1=O)[CH:22]=[O:23].CC[O-:10]>>[H:20][O:10]CC.C1CCC(=O)[C@:21](=[CH:22][O-:23])C1 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C1C[CH2:21][C:20](=O)[C@@H](C1)C=O>>CC[O:10][C:20](=O)[C@@H](CCC[CH2-:21])C=O 10=20;20,21=21
5125

---

[H:10022][C:10001](=[O:10002])[C@:10003]1([C:10010](=[O:10011])[C:10009]([C:10008]([C:10007]([C:10006]1([H:10014])[H:10015])([H:10016])[H:10017])([H:10018])[H:10019])([H:10020])[H:10021])[H:10004].[H:22][C:1](=[O:2])[C@:3]1([C:10](=[O:11])[C:9]([C:8]([C:7]([C:6]1([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])[H:4].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10011\tpi\t10010\t2; 10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCCC1=O)[CH:22]=[O:23].CC[O-:10].C1CCC(=O)[C@@H](C1)C=O>>[H:20][O:10]CC.C1CCC(=O)[C@@H](C1)C=O.C1CCC(=O)[C@:21](=[CH:22][O-:23])C1 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCCC1=O)[CH:22]=[O:23].CC[O-].C1CC[C:11](=[O:10])[C@@H:12](C1)[CH:13]=O>>[H:20][O:10][C:11]1=[C@H:12]CCCC1.CC[O-].[CH+:13]=O.C1CCC(=O)[C@:21](=[CH:22][O-:23])C1 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5127

---

[H:26][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-O CC[O:21][C@@H:20]([C@@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@@H](C1)[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_O-C CC[O:20][C@@H:21]([C@@H]1CCCCC1=O)[O-:10]>>CC[O:20][O:10][C@@H-:21][C@@H]1CCCCC1=O 10=20;20,21=21
5128

---

[H:26][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t7\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@H:20]([C@@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@@H](C1)[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@:21]1(CCCCC1=O)[C@@H:22]([O-:10])[O:23]CC>>[H:20][O:10][C@@H:22]=[C@@:21]1CCCCC1=O.CC[O-:23] 10=20;20,21=21,22;22,23=23
5128

---

[H:26][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tpi\t13\t2; 7\tsigma\t9\t2')
n_O > σ^*_C-O CC[O:21][C@@H:20]([C@@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@@H](C1)[C@H:20]=[O:10] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO[C@@H]([C@@H:22]1[CH2:23]CCC[C:21]1=[O:20])[O-:10]>>CCO[C@H]1[C@@H:22]=[C:21]([O:20][O:10]1)CCC[CH2-:23] 10=20;20,21=21,22;22,23=23
5128

---

[H:26][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tsigma\t9\t2; 10\tsigma\t11\t2')
n_O > σ^*_C-O CC[O:21][C@@H:20]([C@@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@@H](C1)[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]CC(=O)[C@@H]1[C@@H]([O-:10])OCC>>[H:20][O:10][C@H]([C@H]([CH:21]=[CH2:22])C(=O)C[CH2-:23])OCC 10=20;20,21=21,22;22,23=23
5128

---

[H:26][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t12\t2')
n_O > σ^*_C-O CC[O:21][C@@H:20]([C@@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@@H](C1)[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@H]([C@@H]1CCC[CH2:21][C:20]1=O)[O-:10]>>CCO[C@H]1[C@@H]([C:20](=O)[O:10]1)CCC[CH2-:21] 10=20;20,21=21
5128

---

[H:26][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t7\t2; 13\tsigma\t12\t2')
n_O > σ^*_C-O CC[O:21][C@@H:20]([C@@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@@H](C1)[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(CCC[CH2:23][C:22]1=O)[C@@H]([O-:10])OCC>>[H:20][O:10][C@H]([C@@:21](=[C:22]=O)CCC[CH2-:23])OCC 10=20;20,21=21,22;22,23=23
5128

---

[H:26][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tpi\t14\t2')
n_O > σ^*_C-O CC[O:21][C@@H:20]([C@@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@@H](C1)[C@H:20]=[O:10] 10=20;20,21=21
n_O > π^*_C=O CCO[C@@H]([C@@H]1CCCC[C:20]1=[O:21])[O-:10]>>CCO[C@H]1[C@@H]2CCCC[C:20]2([O:10]1)[O-:21] 10=20;20,21=21
5128

---

[H:26][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@H:20]([C@@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@@H](C1)[C@H:20]=[O:10] 10=20;20,21=21
σ_C-C > σ^*_C-O CC[O:21][C@@H:20]([C@@H:11]1[CH2:10]CCCC1=O)[O-]>>CC[O-:21].C1CCC(=O)[C@H+:11][C@@H:20]([CH2:10]1)[O-] 10,11=10,20;20,21=21
5128

---

[H:26][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tpi\t13\t2; 12\tsigma\t26\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@H:20]([C@@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@@H](C1)[C@H:20]=[O:10] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-O [H:13][CH:12]1CCC[C@H]([C:11]1=[O:10])[C@@H:20]([O-])[O:21]CC>>[H+:13].CC[O-:21].C1C[CH:12]=[C:11]2[C@@H](C1)[C@@H:20]([O:10]2)[O-] 10,11=10,20;12,13=11,12;20,21=21
5128

---

[H:26][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:8])[C@@:1]([H:6])([O-:2])[O:3][C:5]([H:18])([H:19])[C:4]([H:15])([H:16])[H:17])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsigma\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@H:20]([C@@H]1CCCCC1=O)[O-:10]>>CC[O-:21].C1CCC(=O)[C@@H](C1)[C@H:20]=[O:10] 10=20;20,21=21
σ_C-C > σ^*_C-O CC[O:21][C@@H:20]([C@@H]1CCC[CH2:11][C:10]1=O)[O-]>>CC[O-:21].[CH2+:11]CCC[C@H]1[C@@H:20]([C:10]1=O)[O-] 10,11=10,20;20,21=21
5128

---

[H:32][C:7]1=[C:8]([C:14]([C:13]([C:12]([C:15]1([H:33])[H:34])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[O-:9].[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:5][C:1](=[O:2])[O:6][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '13\tsigma\t14\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])OCC.C1CC[C:11](=[CH:10]C1)[O-:12]>>CCO[C:20]([CH:10]1CCCC[C:11]1=[O:12])([O-:21])OCC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCOC(=O)OCC.C1[CH2:20][CH2:21][C:11](=[CH:10]C1)[O-:12]>>CCOC(=O)OCC.[CH2-:21][C:11](=[O:12])[CH:10]1CC[CH2:20]1 10,11=10,20;12=11;20,21=21
5134

---

[H:32][C:7]1=[C:8]([C:14]([C:13]([C:12]([C:15]1([H:33])[H:34])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[O-:9].[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:5][C:1](=[O:2])[O:6][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '26\tsigma\t12\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])OCC.C1CC[C:11](=[CH:10]C1)[O-:12]>>CCO[C:20]([CH:10]1CCCC[C:11]1=[O:12])([O-:21])OCC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21]1CC[C:11](=[CH:10]C1)[O-:12].CCOC(=O)OCC>>[H:20][CH:10]1C[CH-:21]CC[C:11]1=[O:12].CCOC(=O)OCC 10,11=10,20;12=11;20,21=21
5134

---

[H:32][C:7]1=[C:8]([C:14]([C:13]([C:12]([C:15]1([H:33])[H:34])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[O-:9].[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:5][C:1](=[O:2])[O:6][C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])OCC.C1CC[C:11](=[CH:10]C1)[O-:12]>>CCO[C:20]([CH:10]1CCCC[C:11]1=[O:12])([O-:21])OCC 10,11=10,20;12=11;20,21=21
π_C=C > π^*_C=O CCO[C:20](=[O:21])OCC.C1CC[C:11](=[CH:10]C1)[O-]>>CCO[C:20]([CH:10]1CCCC[C+:11]1[O-])([O-:21])OCC 10,11=10,20;20,21=21
5134

---

[H:28][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:8])[C:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t9\t2; 10\tsigma\t11\t2')
n_O > σ^*_C-O CCO[C:20]([C@H]1CCCCC1=O)([O-:10])[O:21]CC>>CC[O-:21].CCO[C:20](=[O:10])[C@H]1CCCCC1=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]CC(=O)[C@H]1C([O-:10])(OCC)OCC>>[H:20][O:10]C([C@@H]([CH:21]=[CH2:22])C(=O)C[CH2-:23])(OCC)OCC 10=20;20,21=21,22;22,23=23
5137

---

[H:28][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:8])[C:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t24\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C:20]([C@H]1CCCCC1=O)([O-:10])[O:21]CC>>CC[O-:21].CCO[C:20](=[O:10])[C@H]1CCCCC1=O 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10]1CCC(=O)[C@H](C1)[C:20]([O-])(OCC)[O:21]CC>>[H+:11].CC[O-:21].CCO[C:20]1([CH:10]2CCC(=O)[C@@H]1C2)[O-] 10,11=10,20;20,21=21
5137

---

[H:10028][C:10012]1([C:10013](=[O:10014])[C@@:10007]([C:10009]([C:10010]([C:10011]1([H:10026])[H:10027])([H:10024])[H:10025])([H:10022])[H:10023])([H:10008])[C:10001]([O-:10002])([O:10006][C:10005]([H:10020])([H:10021])[C:10004]([H:10017])([H:10018])[H:10019])[O:10003][C:10015]([H:10030])([H:10031])[C:10016]([H:10032])([H:10033])[H:10034])[H:10029].[H:28][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:8])[C:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10015\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC([C@H]1CCCCC1=O)([O-])OCC.CCO[C:20]([C@H]1CCCCC1=O)([O-:10])[O:21]CC>>CC[O-:21].CCO[C:20](=[O:10])[C@H]1CCCCC1=O.CCOC([C@H]1CCCCC1=O)([O-])OCC 10=20;20,21=21
σ_O-C > σ^*_C-O CCOC([C@H]1CCCCC1=O)([O-])[O:10][CH2:11]C.CCO[C:20]([C@H]1CCCCC1=O)([O-])[O:21]CC>>C[CH2+:11].CC[O-:21].CCOC([C@H]1CCCCC1=O)([O-])[O:10][C:20]([C@H]2CCCCC2=O)([O-])OCC 10,11=10,20;20,21=21
5139

---

[H:23][C:9]1([C:10](=[O:11])[C@@:3]([C:6]([C:7]([C:8]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:4])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[H:29])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t10\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@:21]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][C@@:22]1(CCCC[C:21]1=[O:20])C(=O)OCC.CC[O-:10]>>[H-:23].CCOC(=O)[C@@:22]1=[C:21](CCCC1)[O:20][O:10]CC 10=20;20,21=21,22;22,23=23
5140

---

[H:23][C:9]1([C:10](=[O:11])[C@@:3]([C:6]([C:7]([C:8]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:4])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[H:29])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t33\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@:21]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C)[O-:10].CCOC(=O)[C@H]1CCCCC1=O>>[H-:21].CCOC(=O)[C@H]1CCCCC1=O.C[CH:20]=[O:10] 10=20;20,21=21
5140

---

[H:23][C:9]1([C:10](=[O:11])[C@@:3]([C:6]([C:7]([C:8]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:4])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[H:29])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '30\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@:21]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C[O-:10].CCOC(=O)[C@H]1CCCCC1=O>>[H:20][O:10]C[CH2-:21].CCOC(=O)[C@H]1CCCCC1=O 10=20;20,21=21
5140

---

[H:28][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:8])[C:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t9\t2; 10\tsigma\t11\t2')
n_O > σ^*_C-O CCO[C:20]([C@@H]1CCCCC1=O)([O-:10])[O:21]CC>>CC[O-:21].CCO[C:20](=[O:10])[C@@H]1CCCCC1=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]CC(=O)[C@@H]1C([O-:10])(OCC)OCC>>[H:20][O:10]C([C@H]([CH:21]=[CH2:22])C(=O)C[CH2-:23])(OCC)OCC 10=20;20,21=21,22;22,23=23
5143

---

[H:28][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:8])[C:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t7\t2; 13\tsigma\t12\t2')
n_O > σ^*_C-O CCO[C:20]([C@@H]1CCCCC1=O)([O-:10])[O:21]CC>>CC[O-:21].CCO[C:20](=[O:10])[C@@H]1CCCCC1=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(CCC[CH2:23][C:22]1=O)C([O-:10])(OCC)OCC>>[H:20][O:10]C([C@@:21](=[C:22]=O)CCC[CH2-:23])(OCC)OCC 10=20;20,21=21,22;22,23=23
5143

---

[H:28][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:8])[C:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tpi\t14\t2')
n_O > σ^*_C-O CCO[C:20]([C@@H]1CCCCC1=O)([O-:10])[O:21]CC>>CC[O-:21].CCO[C:20](=[O:10])[C@@H]1CCCCC1=O 10=20;20,21=21
n_O > π^*_C=O CCOC([C@@H]1CCCC[C:20]1=[O:21])([O-:10])OCC>>CCOC1([C@@H]2CCCC[C:20]2([O:10]1)[O-:21])OCC 10=20;20,21=21
5143

---

[H:28][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:8])[C:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C:20]([C@@H]1CCCCC1=O)([O-:10])[O:21]CC>>CC[O-:21].CCO[C:20](=[O:10])[C@@H]1CCCCC1=O 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C)O[C:20]([C@@H]1CCCCC1=O)([O-])[O:21]CC>>[H+:11].CC[O-:21].C[CH:10]1[C:20](O1)([C@@H]2CCCCC2=O)[O-] 10,11=10,20;20,21=21
5143

---

[H:28][C:12]1([C:13](=[O:14])[C@:7]([C:9]([C:10]([C:11]1([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:8])[C:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tpi\t13\t2; 7\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C:20]([C@@H]1CCCCC1=O)([O-:10])[O:21]CC>>CC[O-:21].CCO[C:20](=[O:10])[C@@H]1CCCCC1=O 10=20;20,21=21
σ_C-C > π_O=C > σ^*_C-O CCO[C:20]([C@@H:12]1[CH2:13]CCC[C:11]1=[O:10])([O-])[O:21]CC>>CC[O-:21].CCO[C:20]1([C@@H:12]=[C:11]([O:10]1)CCC[CH2+:13])[O-] 10,11=10,20;12,13=11,12;20,21=21
5143

---

[H:23][C:9]1([C:10](=[O:11])[C@:3]([C:6]([C:7]([C:8]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:4])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[H:29])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t6\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@@:21]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCCC(=O)[C@:22]1([H:23])C(=O)OCC.CC[O-:10]>>[H-:23].[H:20][O:10]CC.CCOC(=O)[C@@:22]1=[CH:21]CCCC1=O 10=20;20,21=21,22;22,23=23
5146

---

[H:23][C:9]1([C:10](=[O:11])[C@:3]([C:6]([C:7]([C:8]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:4])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[H:29])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t10\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@@:21]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].CCOC(=O)[C@@H:22]1[CH2:23]CCC[C:21]1=[O:20]>>CCOC(=O)[C@@H:22]=[C:21](CCC[CH2-:23])[O:20][O:10]CC 10=20;20,21=21,22;22,23=23
5146

---

[H:23][C:9]1([C:10](=[O:11])[C@:3]([C:6]([C:7]([C:8]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:4])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[H:29])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t9\t2; 10\tpi\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@@:21]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1CCC[C@H]([C:22]1=[O:23])C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[C@@H]1CCC[CH:21]=[C:22]1[O-:23] 10=20;20,21=21,22;22,23=23
5146

---

[H:23][C:9]1([C:10](=[O:11])[C@:3]([C:6]([C:7]([C:8]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:4])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[H:29])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@@:21]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC[O-:10].CC[O:20][C:21](=O)[C@@H]1CCCCC1=O>>CC[O:20][O:10]CC.C1CCC(=O)[C@@H](C1)[C-:21]=O 10=20;20,21=21
5146

---

[H:23][C:9]1([C:10](=[O:11])[C@:3]([C:6]([C:7]([C:8]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:4])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[H:29])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@@:21]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCCC1=O)[C:22](=[O:23])OCC.C[CH2:10][O-:11]>>[H:20][CH2:10]C.CCO[C:22](=[C@@:21]1CCCCC1=O)[O-:23].[O:11] 10,11=10,20;20,21=21,22;22,23=23
5146

---

[H:36][C:17]([H:37])([H:38])[C:18]([H:39])([H:40])[O-:5].[H:28][C:13]([H:29])([H:30])[C:12]([H:26])([H:27])[O:11][C:9](=[O:10])[C:8]([H:24])([H:25])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:4])([H:19])[C:1](=[O:2])[O:14][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCCC(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)CCC[CH:21]=[C:22]([O-:23])OCC 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](CCCC(=O)OCC)[C:22](=[O:23])OCC.[CH3:11][CH2:10][O-]>>[H:20][CH2:10][O-].[CH3+:11].CCOC(=O)CCC[CH:21]=[C:22]([O-:23])OCC 10,11=10,20;20,21=21,22;22,23=23
5149

---

[H:36][C:17]([H:37])([H:38])[C:18]([H:39])([H:40])[O-:5].[H:28][C:13]([H:29])([H:30])[C:12]([H:26])([H:27])[O:11][C:9](=[O:10])[C:8]([H:24])([H:25])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:4])([H:19])[C:1](=[O:2])[O:14][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[H:35]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('33\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCCC(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)CCC[CH:21]=[C:22]([O-:23])OCC 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]CO[C:22](=[O:23])[CH:21]([H:20])CCCC(=O)OCC.CC[O-]>>[H:20][H:10].CC[O-].CCOC(=O)CCC[CH:21]=[C:22]([O-:23])OC[CH2+:11] 10,11=10,20;20,21=21,22;22,23=23
5149

---

[H:26]/[C:7](=[C:8](/[O-:9])\[O:12][C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[H:31])/[C:11]([H:24])([H:25])[C:10]([H:22])([H:23])[C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '15\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCC/[CH:10]=[C:11](\[O-:12])/OCC>>CCO[C:11](=[O:12])[CH:10]1CCC[C:20]1([O-:21])OCC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23]C(=O)CCC/[CH:10]=[C:11](\[O-:12])/OCC>>[H:20][CH:10](CCCC(=O)[O-:23])[C:11](=[O:12])OCC.[CH2:22]=[CH2:21] 10,11=10,20;12=11;20,21=21,22;22,23=23
5152

---

[H:26]/[C:7](=[C:8](/[O-:9])\[O:12][C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[H:31])/[C:11]([H:24])([H:25])[C:10]([H:22])([H:23])[C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCC/[CH:10]=[C:11](\[O-:12])/OCC>>CCO[C:11](=[O:12])[CH:10]1CCC[C:20]1([O-:21])OCC 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O [CH3:11][CH2:10]O[C:20](=[O:21])CCC/C=C(\[O-])/OCC>>[CH3+:11].CCO/C(=C/CCC[C:20]1([CH2:10]O1)[O-:21])/[O-] 10,11=10,20;20,21=21
5152

---

[H:26]/[C:7](=[C:8](/[O-:9])\[O:12][C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[H:31])/[C:11]([H:24])([H:25])[C:10]([H:22])([H:23])[C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCC/[CH:10]=[C:11](\[O-:12])/OCC>>CCO[C:11](=[O:12])[CH:10]1CCC[C:20]1([O-:21])OCC 10,11=10,20;12=11;20,21=21
n_O > π^*_C=O CC[O:10][C:20](=[O:21])CCC/C=C(\[O-])/OCC>>CCO/C(=C/CCC[C:20](=[O+:10]CC)[O-:21])/[O-] 10=20;20,21=21
5152

---

[H:26]/[C:7](=[C:8](/[O-:9])\[O:12][C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[H:31])/[C:11]([H:24])([H:25])[C:10]([H:22])([H:23])[C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t20\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCC/[CH:10]=[C:11](\[O-:12])/OCC>>CCO[C:11](=[O:12])[CH:10]1CCC[C:20]1([O-:21])OCC 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](CC/C=C(\[O-])/OCC)[C:20](=[O:21])OCC>>[H+:11].CCO/C(=C/CC[CH:10]=[C:20]([O-:21])OCC)/[O-] 10,11=10,20;20,21=21
5152

---

[H:26]/[C:7](=[C:8](/[O-:9])\[O:12][C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[H:31])/[C:11]([H:24])([H:25])[C:10]([H:22])([H:23])[C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tsigma\t24\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCC/[CH:10]=[C:11](\[O-:12])/OCC>>CCO[C:11](=[O:12])[CH:10]1CCC[C:20]1([O-:21])OCC 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](CC[C:20](=[O:21])OCC)/C=C(\[O-])/OCC>>[H+:11].CCO/C(=C/[CH:10]1CC[C:20]1([O-:21])OCC)/[O-] 10,11=10,20;20,21=21
5152

---

[H:10026]/[C:10007](=[C:10008](/[O-:10009])\[O:10012][C:10013]([H:10027])([H:10028])[C:10014]([H:10029])([H:10030])[H:10031])/[C:10011]([H:10024])([H:10025])[C:10010]([H:10022])([H:10023])[C:10006]([H:10020])([H:10021])[C:10001](=[O:10002])[O:10005][C:10004]([H:10018])([H:10019])[C:10003]([H:10015])([H:10016])[H:10017].[H:26]/[C:7](=[C:8](/[O-:9])\[O:12][C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[H:31])/[C:11]([H:24])([H:25])[C:10]([H:22])([H:23])[C:6]([H:20])([H:21])[C:1](=[O:2])[O:5][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCOC(=O)CCC/C=C(\[O-])/OCC.CCO[C:20](=[O:21])CCC/[CH:10]=[C:11](\[O-:12])/OCC>>CCOC(=O)CCC/C=C(\[O-])/OCC.CCO[C:11](=[O:12])[CH:10]1CCC[C:20]1([O-:21])OCC 10,11=10,20;12=11;20,21=21
n_O > π^*_C=O CCOC(=[O:10])CCC/C=C(\[O-])/OCC.CCO[C:20](=[O:21])CCC/C=C(\[O-])/OCC>>CCOC(=[O+:10][C:20](CCC/C=C(\[O-])/OCC)([O-:21])OCC)CCC/C=C(\[O-])/OCC 10=20;20,21=21
5154

---

[H:23][C:12]1([C:11]([C@:9]([C@@:1]([C:13]1([H:25])[H:26])([O-:2])[O:3][C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[H:31])([H:10])[C:7](=[O:8])[O:6][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t25\t2')
n_O > σ^*_C-O CCOC(=O)[C@H]1CCC[C@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@H]1CCC[C@@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC[C@@H]([C@@]1([O-:10])OCC)C(=O)OCC>>[H-:21].CCOC(=O)[C@H]1CC[CH:20]2[C@]1([O:10]2)OCC 10=20;20,21=21
5155

---

[H:23][C:12]1([C:11]([C@:9]([C@@:1]([C:13]1([H:25])[H:26])([O-:2])[O:3][C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[H:31])([H:10])[C:7](=[O:8])[O:6][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-O CCOC(=O)[C@H]1CCC[C@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@H]1CCC[C@@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_O-C CCOC(=O)[C@H]1CCC[C@:21]1([O-:10])[O:20]CC>>CCOC(=O)[C@H]1CCC[C@-:21]1[O:10][O:20]CC 10=20;20,21=21
5155

---

[H:23][C:12]1([C:11]([C@:9]([C@@:1]([C:13]1([H:25])[H:26])([O-:2])[O:3][C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[H:31])([H:10])[C:7](=[O:8])[O:6][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t14\t2')
n_O > σ^*_C-O CCOC(=O)[C@H]1CCC[C@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@H]1CCC[C@@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_O-C CCOC(=O)[C@H]1CCC[C@]1([O-:10])[O:20][CH2:21]C>>C[CH2-:21].CCOC(=O)[C@H]1CCC[C@@]12[O:10][O:20]2 10=20;20,21=21
5155

---

[H:23][C:12]1([C:11]([C@:9]([C@@:1]([C:13]1([H:25])[H:26])([O-:2])[O:3][C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[H:31])([H:10])[C:7](=[O:8])[O:6][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)[C@H]1CCC[C@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@H]1CCC[C@@:20]1=[O:10] 10=20;20,21=21
σ_C-O > σ^*_C-O CC[O:11][C:10](=O)[C@H]1CCC[C@:20]1([O-])[O:21]CC>>CC[O-:21].CC[O+:11].C1C[C@@H]2[C:10](=O)[C@@:20]2(C1)[O-] 10,11=10,20;20,21=21
5155

---

[H:20][C:8]1([C:9](=[O:10])[C@@:3]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([H:4])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26])[H:21].[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@:21]1CCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CCOC(=O)[C@H:20]1CCC[C:21]1=O>>CC[O:10][C@@H:20](CCC[C-:21]=O)C(=O)OCC 10=20;20,21=21
5158

---

[H:20][C:8]1([C:9](=[O:10])[C@@:3]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([H:4])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26])[H:21].[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@:21]1CCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CCOC(=O)[C@H]1[CH2:20][CH2:21]CC1=O>>CC[O:10][CH2:20][C@@H](C(=O)C[CH2-:21])C(=O)OCC 10=20;20,21=21
5158

---

[H:20][C:8]1([C:9](=[O:10])[C@@:3]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([H:4])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26])[H:21].[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tpi\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@:21]1CCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C CC[O-:10].CCOC(=O)[C@H]1CCC[C:21]1=[O:20]>>CCOC(=O)[C@H]1CCC[C-:21]1[O:20][O:10]CC 10=20;20,21=21
5158

---

[H:20][C:8]1([C:9](=[O:10])[C@@:3]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([H:4])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26])[H:21].[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t24\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@:21]1CCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]COC(=O)[C@H]1CCCC1=O.CC[O-:10]>>[H-:21].CC[O:10][CH2:20]COC(=O)[C@H]1CCCC1=O 10=20;20,21=21
5158

---

[H:20][C:8]1([C:9](=[O:10])[C@@:3]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([H:4])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26])[H:21].[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '24\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@:21]1CCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]COC(=O)[C@H]1CCCC1=O.CC[O-:10]>>[H:20][O:10]CC.[CH2-:21]COC(=O)[C@H]1CCCC1=O 10=20;20,21=21
5158

---

[H:20][C:8]1([C:9](=[O:10])[C@@:3]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([H:4])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26])[H:21].[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@:21]1CCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([CH2:10][CH2:11]CC1=O)[C:22](=[O:23])OCC.CC[O-]>>[H:20][CH2:10][C@:21](=[C:22]([O-:23])OCC)C(=O)C[CH2+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5158

---

[H:20][C:8]1([C:9](=[O:10])[C@@:3]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([H:4])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26])[H:21].[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsp2\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@:21]1CCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC1=[O:10])[C:22](=[O:23])OCC.CC[O-]>>[H:20][O+:10]=C1CCC[C@@:21]1=[C:22]([O-:23])OCC.CC[O-] 10=20;20,21=21,22;22,23=23
5158

---

[H:10020][C:10008]1([C:10009](=[O:10010])[C@@:10003]([C:10006]([C:10007]1([H:10018])[H:10019])([H:10016])[H:10017])([H:10004])[C:10001](=[O:10002])[O:10011][C:10012]([H:10022])([H:10023])[C:10013]([H:10024])([H:10025])[H:10026])[H:10021].[H:20][C:8]1([C:9](=[O:10])[C@@:3]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([H:4])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26])[H:21].[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10010\tpi\t10009\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC1=O)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)[C@H]1CCCC1=O>>[H:20][O:10]CC.CCOC(=O)[C@H]1CCCC1=O.CCO[C:22](=[C@:21]1CCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC1=O)[C:22](=[O:23])OCC.CC[O-].CCOC(=O)[C@H:12]1[CH2:13]CC[C:11]1=[O:10]>>[H:20][O:10][C:11](=[C@@H:12]C(=O)OCC)CC[CH2+:13].CC[O-].CCO[C:22](=[C@:21]1CCCC1=O)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5160

---

[H:23][C:12]1([C:11]([C@@:9]([C@@:1]([C:13]1([H:25])[H:26])([O-:2])[O:3][C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[H:31])([H:10])[C:7](=[O:8])[O:6][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCC[C@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCC[C@@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_O-C CC[O:20][C:21](=O)[C@@H]1CCC[C@]1([O-:10])OCC>>CCO[C@]1(CCC[C@H]1[C-:21]=O)[O:10][O:20]CC 10=20;20,21=21
5161

---

[H:23][C:12]1([C:11]([C@@:9]([C@@:1]([C:13]1([H:25])[H:26])([O-:2])[O:3][C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[H:31])([H:10])[C:7](=[O:8])[O:6][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCC[C@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCC[C@@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_C-O CC[O:21][C:20](=O)[C@@H]1CCC[C@]1([O-:10])OCC>>CC[O-:21].CCO[C@@]12CCC[C@H]1[C:20](=O)[O:10]2 10=20;20,21=21
5161

---

[H:23][C:12]1([C:11]([C@@:9]([C@@:1]([C:13]1([H:25])[H:26])([O-:2])[O:3][C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[H:31])([H:10])[C:7](=[O:8])[O:6][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCC[C@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCC[C@@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[C@@H]1[CH2:21][CH2:20]C[C@]1([O-:10])OCC>>CCOC(=O)[C@H]([CH2-:21])[C@]1(C[CH2:20][O:10]1)OCC 10=20;20,21=21
5161

---

[H:23][C:12]1([C:11]([C@@:9]([C@@:1]([C:13]1([H:25])[H:26])([O-:2])[O:3][C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[H:31])([H:10])[C:7](=[O:8])[O:6][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t13\t2')
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCC[C@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCC[C@@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[C@@H]1CC[CH2:21][C@:20]1([O-:10])OCC>>CCO[C@:20](=[O:10])[C@@H](CC[CH2-:21])C(=O)OCC 10=20;20,21=21
5161

---

[H:23][C:12]1([C:11]([C@@:9]([C@@:1]([C:13]1([H:25])[H:26])([O-:2])[O:3][C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[H:31])([H:10])[C:7](=[O:8])[O:6][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t7\t2; 6\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCC[C@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCC[C@@:20]1=[O:10] 10=20;20,21=21
n_O > π_O=C > σ^*_C-O CC[O:12][C:11](=[O:10])[C@@H]1CCC[C@:20]1([O-])[O:21]CC>>CC[O-:21].CC[O+:12]=[C:11]1[C@@H]2CCC[C@:20]2([O:10]1)[O-] 10,11=10,20;12=11;20,21=21
5161

---

[H:20][C:8]1([C:9](=[O:10])[C@:3]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([H:4])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26])[H:21].[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@@:21]1CCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CCO[C:20](=O)[C@@H:21]1CCCC1=O>>CCO[C:20](=O)[O:10]CC.C1C[C@@H-:21]C(=O)C1 10=20;20,21=21
5164

---

[H:20][C:8]1([C:9](=[O:10])[C@:3]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([H:4])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26])[H:21].[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@@:21]1CCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].CCO[C:20](=[O:21])[C@@H]1CCCC1=O>>CCO[C:20]([C@@H]1CCCC1=O)([O-:21])[O:10]CC 10=20;20,21=21
5164

---

[H:20][C:8]1([C:9](=[O:10])[C@:3]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([H:4])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26])[H:21].[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@@:21]1CCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([CH2:10][CH2:11]CC1=O)[C:22](=[O:23])OCC.CC[O-]>>[H:20][CH2:10][C@@:21](=[C:22]([O-:23])OCC)C(=O)C[CH2+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5164

---

[H:20][C:8]1([C:9](=[O:10])[C@:3]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([H:4])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26])[H:21].[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@@:21]1CCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CC[CH2:11][C:10]1=O)[C:22](=[O:23])OCC.CC[O-]>>[H:20][C:10](=O)[C@:21](=[C:22]([O-:23])OCC)CC[CH2+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5164

---

[H:20][C:8]1([C:9](=[O:10])[C@:3]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([H:4])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26])[H:21].[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@@:21]1CCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])O[CH2:10][CH3:11].CC[O-]>>[H:20][CH2:10]O[C:22](=[C@@:21]1CCCC1=O)[O-:23].[CH3+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5164

---

[H:20][C:8]1([C:9](=[O:10])[C@:3]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([H:4])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26])[H:21].[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@@:21]1CCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1CCC(=O)[C@:21]1([H:20])[C:22](=[O:23])OCC.CC[O-]>>[H:10][H:20].CC[O-].CCO[C:22](=[C@@:21]1[CH+:11]CCC1=O)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5164

---

[H:10020][C:10008]1([C:10009](=[O:10010])[C@:10003]([C:10006]([C:10007]1([H:10018])[H:10019])([H:10016])[H:10017])([H:10004])[C:10001](=[O:10002])[O:10011][C:10012]([H:10022])([H:10023])[C:10013]([H:10024])([H:10025])[H:10026])[H:10021].[H:20][C:8]1([C:9](=[O:10])[C@:3]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([H:4])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26])[H:21].[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)[C@@H]1CCCC1=O>>[H:20][O:10]CC.CCOC(=O)[C@@H]1CCCC1=O.CCO[C:22](=[C@@:21]1CCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])OCC.CC[O-].CCO[C:11](=[O:10])[C@@H:12]1[CH2:13]CCC1=O>>[H:20][O:10][C:11](=[C@@H:12]C(=O)CC[CH2+:13])OCC.CC[O-].CCO[C:22](=[C@@:21]1CCCC1=O)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5166

---

[H:10020][C:10008]1([C:10009](=[O:10010])[C@:10003]([C:10006]([C:10007]1([H:10018])[H:10019])([H:10016])[H:10017])([H:10004])[C:10001](=[O:10002])[O:10011][C:10012]([H:10022])([H:10023])[C:10013]([H:10024])([H:10025])[H:10026])[H:10021].[H:20][C:8]1([C:9](=[O:10])[C@:3]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([H:4])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26])[H:21].[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10010\tpi\t10009\t2; 10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)[C@@H]1CCCC1=O>>[H:20][O:10]CC.CCOC(=O)[C@@H]1CCCC1=O.CCO[C:22](=[C@@:21]1CCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCC1=O)[C:22](=[O:23])OCC.CC[O-].CCO[C:13](=O)[C@@H:12]1CCC[C:11]1=[O:10]>>[H:20][O:10][C:11]1=[C@H:12]CCC1.CC[O-].CCO[C+:13]=O.CCO[C:22](=[C@@:21]1CCCC1=O)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5166

---

[H:23][C:12]1([C:11]([C@:9]([C@:1]([C:13]1([H:25])[H:26])([O-:2])[O:3][C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[H:31])([H:10])[C:7](=[O:8])[O:6][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > σ^*_C-O CCOC(=O)[C@H]1CCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@H]1CCC[C@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_C-O C[CH2:20][O:21]C(=O)[C@H]1CCC[C@@]1([O-:10])OCC>>CCO[C@@]1(CCC[C@@H]1C(=O)[O-:21])[O:10][CH2:20]C 10=20;20,21=21
5167

---

[H:23][C:12]1([C:11]([C@:9]([C@:1]([C:13]1([H:25])[H:26])([O-:2])[O:3][C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[H:31])([H:10])[C:7](=[O:8])[O:6][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '25\tsigma\t13\t2; 12\tsigma\t23\t2')
n_O > σ^*_C-O CCOC(=O)[C@H]1CCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@H]1CCC[C@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1C[C@@H]([C@]([CH:21]1[H:20])([O-:10])OCC)C(=O)OCC>>[H-:23].[H:20][O:10][C@]1([CH:21]=[CH:22]C[C@@H]1C(=O)OCC)OCC 10=20;20,21=21,22;22,23=23
5167

---

[H:23][C:12]1([C:11]([C@:9]([C@:1]([C:13]1([H:25])[H:26])([O-:2])[O:3][C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[H:31])([H:10])[C:7](=[O:8])[O:6][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-O CCOC(=O)[C@H]1CCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@H]1CCC[C@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_O-C CCOC(=O)[C@H]1CCC[C@@:21]1([O-:10])[O:20]CC>>CCOC(=O)[C@H]1CCC[C@@-:21]1[O:10][O:20]CC 10=20;20,21=21
5167

---

[H:23][C:12]1([C:11]([C@:9]([C@:1]([C:13]1([H:25])[H:26])([O-:2])[O:3][C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[H:31])([H:10])[C:7](=[O:8])[O:6][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)[C@H]1CCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@H]1CCC[C@:20]1=[O:10] 10=20;20,21=21
σ_C-C > σ^*_C-O CCO[C:10](=O)[C@H:11]1CCC[C@@:20]1([O-])[O:21]CC>>CC[O-:21].CCO[C:10](=O)[C@:20]1(CCC[C@H+:11]1)[O-] 10,11=10,20;20,21=21
5167

---

[H:23][C:12]1([C:11]([C@@:9]([C@:1]([C:13]1([H:25])[H:26])([O-:2])[O:3][C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[H:31])([H:10])[C:7](=[O:8])[O:6][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t9\t2; 11\tsigma\t12\t2')
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCC[C@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1([CH2:22][CH2:23]C[C@@]1([O-:10])OCC)C(=O)OCC>>[H:20][O:10][C@@](C[CH2-:23])([C@@:21](=[CH2:22])C(=O)OCC)OCC 10=20;20,21=21,22;22,23=23
5170

---

[H:23][C:12]1([C:11]([C@@:9]([C@:1]([C:13]1([H:25])[H:26])([O-:2])[O:3][C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[H:31])([H:10])[C:7](=[O:8])[O:6][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '23\tsigma\t12\t2')
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCC[C@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1C[C@H]([C@](C1)([O-:10])OCC)C(=O)OCC>>[H:20][O:10][C@]1(C[CH-:21]C[C@H]1C(=O)OCC)OCC 10=20;20,21=21
5170

---

[H:23][C:12]1([C:11]([C@@:9]([C@:1]([C:13]1([H:25])[H:26])([O-:2])[O:3][C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[H:31])([H:10])[C:7](=[O:8])[O:6][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCC[C@:20]1=[O:10] 10=20;20,21=21
π_O=C > σ^*_C-O CCO[C:11](=[O:10])[C@@H]1CCC[C@@:20]1([O-])[O:21]CC>>CC[O-:21].CCO[C+:11]1[C@@H]2CCC[C@@:20]2([O:10]1)[O-] 10,11=10,20;20,21=21
5170

---

[H:10023][C:10012]1([C:10011]([C@@:10009]([C@:10001]([C:10013]1([H:10025])[H:10026])([O-:10002])[O:10003][C:10014]([H:10027])([H:10028])[C:10015]([H:10029])([H:10030])[H:10031])([H:10010])[C:10007](=[O:10008])[O:10006][C:10005]([H:10019])([H:10020])[C:10004]([H:10016])([H:10017])[H:10018])([H:10021])[H:10022])[H:10024].[H:23][C:12]1([C:11]([C@@:9]([C@:1]([C:13]1([H:25])[H:26])([O-:2])[O:3][C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[H:31])([H:10])[C:7](=[O:8])[O:6][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCC[C@@]1([O-])OCC.CCOC(=O)[C@@H]1CCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCC[C@:20]1=[O:10].CCOC(=O)[C@@H]1CCC[C@@]1([O-])OCC 10=20;20,21=21
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCC[C@@]1([O-])[O:10]CC.CCOC(=O)[C@@H]1CCC[C@@:20]1([O-])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCC[C@@]1([O-])[O+:10](CC)[C@:20]2(CCC[C@H]2C(=O)OCC)[O-] 10=20;20,21=21
5172

---

[H:39][C:18]([H:40])([H:41])[C:19]([H:42])([H:43])[O-:5].[H:31][C:14]([H:32])([H:33])[C:13]([H:29])([H:30])[O:12][C:10](=[O:11])[C:9]([H:27])([H:28])[C:8]([H:25])([H:26])[C:7]([H:23])([H:24])[C:6]([H:21])([H:22])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:34])([H:35])[C:17]([H:36])([H:37])[H:38]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCCCC(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)CCCC[CH:21]=[C:22]([O-:23])OCC 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].CCOC(=O)CCC[CH2:23][CH2:22][C:21](=[O:20])OCC>>CCO[C:21](=[CH2:22])[O:20][O:10]CC.CCOC(=O)CCC[CH2-:23] 10=20;20,21=21,22;22,23=23
5173

---

[H:39][C:18]([H:40])([H:41])[C:19]([H:42])([H:43])[O-:5].[H:31][C:14]([H:32])([H:33])[C:13]([H:29])([H:30])[O:12][C:10](=[O:11])[C:9]([H:27])([H:28])[C:8]([H:25])([H:26])[C:7]([H:23])([H:24])[C:6]([H:21])([H:22])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:34])([H:35])[C:17]([H:36])([H:37])[H:38]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t9\t2; 10\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCCCC(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)CCCC[CH:21]=[C:22]([O-:23])OCC 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCCCC(=O)OCC)[C:22](=O)[O:23]CC.CC[O-:10]>>[H:20][O:10]CC.CC[O-:23].CCOC(=O)CCCC[CH:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
5173

---

[H:39][C:18]([H:40])([H:41])[C:19]([H:42])([H:43])[O-:5].[H:31][C:14]([H:32])([H:33])[C:13]([H:29])([H:30])[O:12][C:10](=[O:11])[C:9]([H:27])([H:28])[C:8]([H:25])([H:26])[C:7]([H:23])([H:24])[C:6]([H:21])([H:22])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:34])([H:35])[C:17]([H:36])([H:37])[H:38]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t13\t2; 12\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCCCC(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)CCCC[CH:21]=[C:22]([O-:23])OCC 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_O-C [H:20][CH:21](C)[O:22][C:23](=O)CCCCCC(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)CCCCC[C-:23]=O.C[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
5173

---

[H:39][C:18]([H:40])([H:41])[C:19]([H:42])([H:43])[O-:5].[H:10031][C:10014]([H:10032])([H:10033])[C:10013]([H:10029])([H:10030])[O:10012][C:10010](=[O:10011])[C:10009]([H:10027])([H:10028])[C:10008]([H:10025])([H:10026])[C:10007]([H:10023])([H:10024])[C:10006]([H:10021])([H:10022])[C:10003]([H:10004])([H:10020])[C:10001](=[O:10002])[O:10015][C:10016]([H:10034])([H:10035])[C:10017]([H:10036])([H:10037])[H:10038].[H:31][C:14]([H:32])([H:33])[C:13]([H:29])([H:30])[O:12][C:10](=[O:11])[C:9]([H:27])([H:28])[C:8]([H:25])([H:26])[C:7]([H:23])([H:24])[C:6]([H:21])([H:22])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:34])([H:35])[C:17]([H:36])([H:37])[H:38]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCCCC(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)CCCCCC(=O)OCC>>[H:20][O:10]CC.CCOC(=O)CCCCCC(=O)OCC.CCOC(=O)CCCC[CH:21]=[C:22]([O-:23])OCC 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](CCCCC(=O)OCC)[C:22](=[O:23])OCC.CC[O-].CCOC(=O)CCC[CH2:13][CH2:12][C:11](=[O:10])OCC>>[H:20][O:10][C:11](=[CH2:12])OCC.CC[O-].CCOC(=O)CCC[CH2+:13].CCOC(=O)CCCC[CH:21]=[C:22]([O-:23])OCC 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5175

---

[H:29]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34])/[C:12]([H:27])([H:28])[C:11]([H:25])([H:26])[C:10]([H:23])([H:24])[C:6]([H:21])([H:22])[C:1](=[O:2])[O:5][C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tsigma\t16\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCCC/[CH:10]=[C:11](\[O-:12])/OCC>>CCO[C:11](=[O:12])[CH:10]1CCCC[C:20]1([O-:21])OCC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20]COC(=O)CCCC/[CH:10]=[C:11](\[O-:12])/OCC>>[H-:21].CCO[C:11](=[O:12])[CH:10]1CCCCC(=O)OC[CH2:20]1 10,11=10,20;12=11;20,21=21
5176

---

[H:29]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34])/[C:12]([H:27])([H:28])[C:11]([H:25])([H:26])[C:10]([H:23])([H:24])[C:6]([H:21])([H:22])[C:1](=[O:2])[O:5][C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCCC/[CH:10]=[C:11](\[O-:12])/OCC>>CCO[C:11](=[O:12])[CH:10]1CCCC[C:20]1([O-:21])OCC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCOC(=O)C[CH2:21][CH2:20]C/[CH:10]=[C:11](\[O-:12])/OCC>>CCOC(=O)C[CH2-:21].CCO[C:11](=[O:12])[CH:10]1C[CH2:20]1 10,11=10,20;12=11;20,21=21
5176

---

[H:29]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34])/[C:12]([H:27])([H:28])[C:11]([H:25])([H:26])[C:10]([H:23])([H:24])[C:6]([H:21])([H:22])[C:1](=[O:2])[O:5][C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '16\tsigma\t3\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCCC/[CH:10]=[C:11](\[O-:12])/OCC>>CCO[C:11](=[O:12])[CH:10]1CCCC[C:20]1([O-:21])OCC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH2:21]COC(=O)CCCC/[CH:10]=[C:11](\[O-:12])/OCC>>[H:20][CH:10](CCCCC(=O)OC[CH2-:21])[C:11](=[O:12])OCC 10,11=10,20;12=11;20,21=21
5176

---

[H:29]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34])/[C:12]([H:27])([H:28])[C:11]([H:25])([H:26])[C:10]([H:23])([H:24])[C:6]([H:21])([H:22])[C:1](=[O:2])[O:5][C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCCC/[CH:10]=[C:11](\[O-:12])/OCC>>CCO[C:11](=[O:12])[CH:10]1CCCC[C:20]1([O-:21])OCC 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O [CH3:11][CH2:10]O[C:20](=[O:21])CCCC/C=C(\[O-])/OCC>>[CH3+:11].CCO/C(=C/CCCC[C:20]1([CH2:10]O1)[O-:21])/[O-] 10,11=10,20;20,21=21
5176

---

[H:29]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34])/[C:12]([H:27])([H:28])[C:11]([H:25])([H:26])[C:10]([H:23])([H:24])[C:6]([H:21])([H:22])[C:1](=[O:2])[O:5][C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t11\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCCC/[CH:10]=[C:11](\[O-:12])/OCC>>CCO[C:11](=[O:12])[CH:10]1CCCC[C:20]1([O-:21])OCC 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O CCO[C:20](=[O:21])C[CH2:10][CH2:11]C/C=C(\[O-])/OCC>>CCO/C(=C/C[CH2+:11])/[O-].CCO[C:20]1([CH2:10]C1)[O-:21] 10,11=10,20;20,21=21
5176

---

[H:29]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34])/[C:12]([H:27])([H:28])[C:11]([H:25])([H:26])[C:10]([H:23])([H:24])[C:6]([H:21])([H:22])[C:1](=[O:2])[O:5][C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2; 12\tsigma\t27\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCCC/[CH:10]=[C:11](\[O-:12])/OCC>>CCO[C:11](=[O:12])[CH:10]1CCCC[C:20]1([O-:21])OCC 10,11=10,20;12=11;20,21=21
σ_C-H > π_C=C > π^*_C=O [H:13][CH:12](CCC[C:20](=[O:21])OCC)/[CH:11]=[C:10](\[O-])/OCC>>[H+:13].CCO[C:20]1(CCC[CH:12]=[CH:11][C:10]1([O-])OCC)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
5176

---

[H:29]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34])/[C:12]([H:27])([H:28])[C:11]([H:25])([H:26])[C:10]([H:23])([H:24])[C:6]([H:21])([H:22])[C:1](=[O:2])[O:5][C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCCC/[CH:10]=[C:11](\[O-:12])/OCC>>CCO[C:11](=[O:12])[CH:10]1CCCC[C:20]1([O-:21])OCC 10,11=10,20;12=11;20,21=21
σ_O-C > π^*_C=O CCO[C:20](=[O:21])CCCC/C=[C:11](\[O-:10])/OCC>>CCO/[C+:11]=C\CCCC[C:20]([O-:10])([O-:21])OCC 10,11=10,20;20,21=21
5176

---

[H:29]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34])/[C:12]([H:27])([H:28])[C:11]([H:25])([H:26])[C:10]([H:23])([H:24])[C:6]([H:21])([H:22])[C:1](=[O:2])[O:5][C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('15\tsigma\t14\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCCC/[CH:10]=[C:11](\[O-:12])/OCC>>CCO[C:11](=[O:12])[CH:10]1CCCC[C:20]1([O-:21])OCC 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O CCO[C:20](=[O:21])CCCC/C=C(\[O-])/O[CH2:11][CH3:10]>>CCO[C:20]([CH3:10])(CCCC/C=C(\[O-])/O[CH2+:11])[O-:21] 10,11=10,20;20,21=21
5176

---

[H:29]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34])/[C:12]([H:27])([H:28])[C:11]([H:25])([H:26])[C:10]([H:23])([H:24])[C:6]([H:21])([H:22])[C:1](=[O:2])[O:5][C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('27\tsigma\t12\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])CCCC/[CH:10]=[C:11](\[O-:12])/OCC>>CCO[C:11](=[O:12])[CH:10]1CCCC[C:20]1([O-:21])OCC 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11](CCC[C:20](=[O:21])OCC)/C=C(\[O-])/OCC>>[H:10][C:20](CCC[CH+:11]/C=C(\[O-])/OCC)([O-:21])OCC 10,11=10,20;20,21=21
5176

---

[H:10029]/[C:10007](=[C:10008](/[O-:10009])\[O:10013][C:10014]([H:10030])([H:10031])[C:10015]([H:10032])([H:10033])[H:10034])/[C:10012]([H:10027])([H:10028])[C:10011]([H:10025])([H:10026])[C:10010]([H:10023])([H:10024])[C:10006]([H:10021])([H:10022])[C:10001](=[O:10002])[O:10005][C:10004]([H:10019])([H:10020])[C:10003]([H:10016])([H:10017])[H:10018].[H:29]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34])/[C:12]([H:27])([H:28])[C:11]([H:25])([H:26])[C:10]([H:23])([H:24])[C:6]([H:21])([H:22])[C:1](=[O:2])[O:5][C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10006\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCOC(=O)CCCC/C=C(\[O-])/OCC.CCO[C:20](=[O:21])CCCC/[CH:10]=[C:11](\[O-:12])/OCC>>CCOC(=O)CCCC/C=C(\[O-])/OCC.CCO[C:11](=[O:12])[CH:10]1CCCC[C:20]1([O-:21])OCC 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O CCO[C:10](=O)[CH2:11]CCC/C=C(\[O-])/OCC.CCO[C:20](=[O:21])CCCC/C=C(\[O-])/OCC>>CCO/C(=C/CCC[CH2+:11])/[O-].CCO/C(=C/CCCC[C:20]([C:10](=O)OCC)([O-:21])OCC)/[O-] 10,11=10,20;20,21=21
5178

---

[H:24][C:12]1([C:13]([C:14]([C@:1]([C@@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2')
n_O > σ^*_C-O CCOC(=O)[C@H]1CCCC[C@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@H]1CCCC[C@@:20]1=[O:10] 10=20;20,21=21
n_O > π^*_O=C CCO[C:21](=[O:20])[C@H]1CCCC[C@]1([O-:10])OCC>>CCO[C-:21]1[C@H]2CCCC[C@]2([O:10][O:20]1)OCC 10=20;20,21=21
5179

---

[H:24][C:12]1([C:13]([C:14]([C@:1]([C@@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t7\t2')
n_O > σ^*_C-O CCOC(=O)[C@H]1CCCC[C@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@H]1CCCC[C@@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_C-C CCO[C:21](=O)[C@H:20]1CCCC[C@]1([O-:10])OCC>>CCO[C-:21]=O.CCO[C@@]12CCCC[C@H:20]1[O:10]2 10=20;20,21=21
5179

---

[H:24][C:12]1([C:13]([C:14]([C@:1]([C@@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t9\t2; 11\tsigma\t12\t2')
n_O > σ^*_C-O CCOC(=O)[C@H]1CCCC[C@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@H]1CCCC[C@@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1([CH2:22][CH2:23]CC[C@]1([O-:10])OCC)C(=O)OCC>>[H:20][O:10][C@](CC[CH2-:23])([C@:21](=[CH2:22])C(=O)OCC)OCC 10=20;20,21=21,22;22,23=23
5179

---

[H:23][C:9]1([C:10](=[O:11])[C@@:3]([C:6]([C:7]([C:8]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:4])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[H:29])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@:21]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CCOC(=O)[C@H]1[CH2:21][CH2:20]CCC1=O>>CC[O:10][CH2:20]CCC(=O)[C@H]([CH2-:21])C(=O)OCC 10=20;20,21=21
5182

---

[H:23][C:9]1([C:10](=[O:11])[C@@:3]([C:6]([C:7]([C:8]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:4])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[H:29])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@:21]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CCOC(=O)[C@H]1CCC[CH2:21][C:20]1=O>>CC[O:10][C:20](=O)[C@H](CCC[CH2-:21])C(=O)OCC 10=20;20,21=21
5182

---

[H:23][C:9]1([C:10](=[O:11])[C@@:3]([C:6]([C:7]([C:8]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:4])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[H:29])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 10\tpi\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@:21]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC[C:22]1=[O:23])C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[C@@:21]1=[C:22](CCCC1)[O-:23] 10=20;20,21=21,22;22,23=23
5182

---

[H:23][C:9]1([C:10](=[O:11])[C@@:3]([C:6]([C:7]([C:8]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:4])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[H:29])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t30\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@:21]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C[O-:10].CCOC(=O)[C@H]1CCCCC1=O>>[H-:21].CCOC(=O)[C@H]1CCCCC1=O.[CH2:20]1C[O:10]1 10=20;20,21=21
5182

---

[H:23][C:9]1([C:10](=[O:11])[C@@:3]([C:6]([C:7]([C:8]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:4])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[H:29])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@:21]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCCC1=O)[C:22](=[O:23])OCC.[CH3:10][CH2:11][O-]>>[H:20][CH3:10].CCO[C:22](=[C@:21]1CCCCC1=O)[O-:23].[CH2+:11][O-] 10,11=10,20;20,21=21,22;22,23=23
5182

---

[H:23][C:9]1([C:10](=[O:11])[C@@:3]([C:6]([C:7]([C:8]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:4])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[H:29])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('33\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@:21]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C)[O-].[H:20][C@@:21]1(CCCCC1=O)[C:22](=[O:23])OCC>>[H:20][H:10].CCO[C:22](=[C@:21]1CCCCC1=O)[O-:23].C[CH+:11][O-] 10,11=10,20;20,21=21,22;22,23=23
5182

---

[H:24][C:12]1([C:13]([C:14]([C@:1]([C@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t14\t2')
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCCC[C@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCCC[C@@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[C@@H]1CC[CH2:20][CH2:21][C@]1([O-:10])OCC>>CCOC(=O)[C@@H]1CC[CH2:20][O:10][C@@]1([CH2-:21])OCC 10=20;20,21=21
5185

---

[H:24][C:12]1([C:13]([C:14]([C@:1]([C@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCCC[C@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCCC[C@@:20]1=[O:10] 10=20;20,21=21
σ_O-C > σ^*_C-O CC[O:10][C:11](=O)[C@@H]1CCCC[C@:20]1([O-])[O:21]CC>>CC[O-:21].CC[O:10][C@@:20]1(CCCC[C@H]1[C+:11]=O)[O-] 10,11=10,20;20,21=21
5185

---

[H:23][C:9]1([C:10](=[O:11])[C@:3]([C:6]([C:7]([C:8]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:4])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[H:29])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCCC1=O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C@@:21]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1CCC(=O)[C@@H](C1)C(=O)OCC.CC[O-:10]>>[H-:21].CC[O:10][CH:20]1CCC(=O)[C@@H](C1)C(=O)OCC 10=20;20,21=21
5188

---

[H:10023][C:10009]1([C:10010](=[O:10011])[C@:10003]([C:10006]([C:10007]([C:10008]1([H:10021])[H:10022])([H:10019])[H:10020])([H:10017])[H:10018])([H:10004])[C:10001](=[O:10002])[O:10012][C:10013]([H:10025])([H:10026])[C:10014]([H:10027])([H:10028])[H:10029])[H:10024].[H:23][C:9]1([C:10](=[O:11])[C@:3]([C:6]([C:7]([C:8]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:4])[C:1](=[O:2])[O:12][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[H:29])[H:24].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10011\tpi\t10010\t2; 10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCCC1=O)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)[C@@H]1CCCCC1=O>>[H:20][O:10]CC.CCOC(=O)[C@@H]1CCCCC1=O.CCO[C:22](=[C@@:21]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCCCC1=O)[C:22](=[O:23])OCC.CC[O-].CCO[C:13](=O)[C@@H:12]1CCCC[C:11]1=[O:10]>>[H:20][O:10][C:11]1=[C@H:12]CCCC1.CC[O-].CCO[C+:13]=O.CCO[C:22](=[C@@:21]1CCCCC1=O)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5190

---

[H:24][C:12]1([C:13]([C:14]([C@@:1]([C@@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t9\t2; 11\tsigma\t12\t2')
n_O > σ^*_C-O CCOC(=O)[C@H]1CCCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@H]1CCCC[C@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1([CH2:22][CH2:23]CC[C@@]1([O-:10])OCC)C(=O)OCC>>[H:20][O:10][C@@](CC[CH2-:23])([C@:21](=[CH2:22])C(=O)OCC)OCC 10=20;20,21=21,22;22,23=23
5191

---

[H:24][C:12]1([C:13]([C:14]([C@@:1]([C@@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tsigma\t12\t2; 13\tsigma\t14\t2')
n_O > σ^*_C-O CCOC(=O)[C@H]1CCCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@H]1CCCC[C@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@@]([C@H](C1)C(=O)OCC)([O-:10])OCC>>[H:20][O:10][C@@]([CH2-:23])([C@H](C[CH:21]=[CH2:22])C(=O)OCC)OCC 10=20;20,21=21,22;22,23=23
5191

---

[H:24][C:12]1([C:13]([C:14]([C@@:1]([C@@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '28\tsigma\t14\t2; 13\tsigma\t26\t2')
n_O > σ^*_C-O CCOC(=O)[C@H]1CCCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@H]1CCCC[C@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C@@H]([C@]([CH:21]1[H:20])([O-:10])OCC)C(=O)OCC>>[H-:23].[H:20][O:10][C@]1([CH:21]=[CH:22]CC[C@@H]1C(=O)OCC)OCC 10=20;20,21=21,22;22,23=23
5191

---

[H:24][C:12]1([C:13]([C:14]([C@@:1]([C@@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '28\tsigma\t14\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)[C@H]1CCCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@H]1CCCC[C@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CCC[C@@H]([C@:22]1([O-:10])[O:23]CC)C(=O)OCC>>[H:20][O:10][C@@:22]1=[CH:21]CCC[C@@H]1C(=O)OCC.CC[O-:23] 10=20;20,21=21,22;22,23=23
5191

---

[H:24][C:12]1([C:13]([C:14]([C@@:1]([C@@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-O CCOC(=O)[C@H]1CCCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@H]1CCCC[C@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_O-C CCOC(=O)[C@H]1CCCC[C@@:21]1([O-:10])[O:20]CC>>CCOC(=O)[C@H]1CCCC[C@@-:21]1[O:10][O:20]CC 10=20;20,21=21
5191

---

[H:24][C:12]1([C:13]([C:14]([C@@:1]([C@@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '32\tsigma\t16\t2')
n_O > σ^*_C-O CCOC(=O)[C@H]1CCCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@H]1CCCC[C@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]CO[C@@]1(CCCC[C@@H]1C(=O)OCC)[O-:10]>>[H:20][O:10][C@]1(CCCC[C@@H]1C(=O)OCC)OC[CH2-:21] 10=20;20,21=21
5191

---

[H:24][C:12]1([C:13]([C:14]([C@@:1]([C@@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)[C@H]1CCCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@H]1CCCC[C@:20]1=[O:10] 10=20;20,21=21
σ_C-O > σ^*_C-O CC[O:11][C:10](=O)[C@H]1CCCC[C@@:20]1([O-])[O:21]CC>>CC[O-:21].CC[O+:11].C1CC[C@:20]2([C@H](C1)[C:10]2=O)[O-] 10,11=10,20;20,21=21
5191

---

[H:24][C:12]1([C:13]([C:14]([C@@:1]([C@@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('26\tsigma\t13\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)[C@H]1CCCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@H]1CCCC[C@:20]1=[O:10] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11]1CC[C@@H]([C@:20](C1)([O-])[O:21]CC)C(=O)OCC>>[H:10][C@:20]1(C[CH+:11]CC[C@@H]1C(=O)OCC)[O-].CC[O-:21] 10,11=10,20;20,21=21
5191

---

[H:24][C:12]1([C:13]([C:14]([C@@:1]([C@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCCC[C@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_C-O CC[O:21][C:20](=O)[C@@H]1CCCC[C@@]1([O-:10])OCC>>CC[O-:21].CCO[C@]12CCCC[C@H]1[C:20](=O)[O:10]2 10=20;20,21=21
5194

---

[H:24][C:12]1([C:13]([C:14]([C@@:1]([C@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tpi\t8\t2')
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCCC[C@:20]1=[O:10] 10=20;20,21=21
n_O > π^*_C=O CCO[C:20](=[O:21])[C@@H]1CCCC[C@@]1([O-:10])OCC>>CCO[C@]12CCCC[C@H]1[C:20]([O:10]2)([O-:21])OCC 10=20;20,21=21
5194

---

[H:24][C:12]1([C:13]([C:14]([C@@:1]([C@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t11\t2')
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCCC[C@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[C@@H:20]1[CH2:21]CCC[C@@]1([O-:10])OCC>>CCOC(=O)[C@@H:20]1[C@@]([O:10]1)(CCC[CH2-:21])OCC 10=20;20,21=21
5194

---

[H:24][C:12]1([C:13]([C:14]([C@@:1]([C@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t1\t2')
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCCC[C@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[C@@H]1CCC[CH2:20][C@@:21]1([O-:10])OCC>>CCO[C@-:21]1[C@@H](CCC[CH2:20][O:10]1)C(=O)OCC 10=20;20,21=21
5194

---

[H:24][C:12]1([C:13]([C:14]([C@@:1]([C@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCCC[C@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCCC[C@@]1([O-:10])[O:21][CH2:20]C>>CCOC(=O)[C@@H]1CCCC[C@]1([O-:21])[O:10][CH2:20]C 10=20;20,21=21
5194

---

[H:24][C:12]1([C:13]([C:14]([C@@:1]([C@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t4\t2')
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCCC[C@:20]1=[O:10] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]COC(=O)[C@@H]1CCCC[C@@]1([O-:10])OCC>>[H:20][O:10][C@]1(CCCC[C@H]1C(=O)OC[CH2-:21])OCC 10=20;20,21=21
5194

---

[H:24][C:12]1([C:13]([C:14]([C@@:1]([C@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCCC[C@:20]1=[O:10] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][CH2:10]OC(=O)[C@@H]1CCCC[C@@:20]1([O-])[O:21]CC>>[CH3+:11].CC[O-:21].C1CC[C@@:20]2([CH2:10]OC(=O)[C@@H]2C1)[O-] 10,11=10,20;20,21=21
5194

---

[H:24][C:12]1([C:13]([C:14]([C@@:1]([C@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCCC[C@:20]1=[O:10] 10=20;20,21=21
σ_C-C > σ^*_C-O CCOC(=O)[C@@H]1CC[CH2:10][CH2:11][C@@:20]1([O-])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CC[CH2:10][C@:20]1([CH2+:11])[O-] 10,11=10,20;20,21=21
5194

---

[H:24][C:12]1([C:13]([C:14]([C@@:1]([C@:9]([C:11]1([H:22])[H:23])([H:10])[C:7](=[O:8])[O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:15]([H:30])([H:31])[C:16]([H:32])([H:33])[H:34])([H:28])[H:29])([H:26])[H:27])[H:25]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('22\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)[C@@H]1CCCC[C@@:20]1([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)[C@@H]1CCCC[C@:20]1=[O:10] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11]1CCC[C@@:20]([C@@H]1C(=O)OCC)([O-])[O:21]CC>>[H:10][C@:20]1(CCC[CH+:11][C@H]1C(=O)OCC)[O-].CC[O-:21] 10,11=10,20;20,21=21
5194

---

[H:10][C:1](=[O:2])[C:3]([H:4])([H:8])[H:9].[H:11][C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][C:21](=O)[H:20].CC[O-:10]>>[H-:23].[H:20][O:10]CC.[CH2:22]=[C:21]=O 10=20;20,21=21,22;22,23=23
5197

---

[H:10][C:1](=[O:2])[C:3]([H:4])([H:8])[H:9].[H:11][C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:21][CH:20]=O>>[CH3-:21].CC[O:10][CH:20]=O 10=20;20,21=21
5197

---

[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH2:21]C=O.[CH2:10]=[CH:11][O-:12]>>[H:20][CH2:10][CH:11]=[O:12].[CH2-:21]C=O 10,11=10,20;12=11;20,21=21
5200

---

[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][C:10](=C)[O-].C[CH:20]=[O:21]>>[H+:11].C[CH:20]([C:10](=C)[O-])[O-:21] 10,11=10,20;20,21=21
5200

---

[H:10011][C:10007](=[C:10008]([H:10013])[O-:10009])[H:10012].[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].C=C[O-].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21].C=C[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O CC=O.C=[CH:20][O-:21].[CH2:10]=[CH:11][O-:12]>>CC=O.C=[CH:20][CH2:10][CH:11]=[O:12].[O-2:21] 10,11=10,20;12=11;20,21=21
5201

---

[H:22][C:10](=[O:11])[C:9]([H:20])([H:21])[C@@:5]([H:8])([C:4]([H:17])([H:18])[H:19])[O-:1].[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t2\t2; 7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-H [H:20][CH:21](C)[O:22][H:23].C[C@H](CC=O)[O-:10]>>[H-:23].[H:20][O:10][C@H](C)CC=O.C[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
5203

---

[H:22][C:10](=[O:11])[C:9]([H:20])([H:21])[C@@:5]([H:8])([C:4]([H:17])([H:18])[H:19])[O-:1].[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CO.C[C@H](CC=O)[O-:10]>>[H-:21].C[C@H](CC=O)[O:10][CH2:20]CO 10=20;20,21=21
5203

---

[H:22][C:10](=[O:11])[C:9]([H:20])([H:21])[C@@:5]([H:8])([C:4]([H:17])([H:18])[H:19])[O-:1].[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tpi\t10\t2; 9\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.CC[O-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O:21]CC.C[C@H:13]([CH2:12][CH:11]=[O:10])[O-]>>[H:20][O:10][CH:11]=[CH2:12].CC[O-:21].C[C@H+:13][O-] 10,11=10,20;12,13=11,12;20,21=21
5203

---

[H:13][C:1](=[O:2])[C:3]([H:4])([H:12])[C@@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[O:9][H:17].[H:18][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t9\t2; 6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@H:22](C)[CH2:23]C=O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H:22]=[O:21].[CH2-:23]C=O 10=20;20,21=21,22;22,23=23
5206

---

[H:13][C:1](=[O:2])[C:3]([H:4])([H:12])[C@@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[O:9][H:17].[H:18][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t11\t2; 10\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].C[C@H](CC=O)O>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].C[C@H](CC=O)O 10=20;20,21=21,22;22,23=23
5206

---

[H:10013][C:10001](=[O:10002])[C:10003]([H:10004])([H:10012])[C@@:10006]([H:10007])([C:10008]([H:10014])([H:10015])[H:10016])[O:10009][H:10017].[H:13][C:1](=[O:2])[C:3]([H:4])([H:12])[C@@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[O:9][H:17].[H:18][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.CC[O-:10].C[C@H](CC=O)O>>[H:20][O:10]CC.C[C@H](CC=O)O.C[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.CC[O-].C[C@H:11]([CH2:10]C=O)O>>[H:20][CH2:10]C=O.CC[O-].C[C@H+:11]O.C[C@H]([CH:21]=[CH:22][O-:23])O 10,11=10,20;20,21=21,22;22,23=23
5208

---

[H:22][C:10](=[O:11])[C:9]([H:20])([H:21])[C@:5]([H:8])([C:4]([H:17])([H:18])[H:19])[O-:1].[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](C)CC=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](=O)C[C@H](C)[O-:10].CCO>>[H-:21].CCO.C[C@H]1C[C:20](=O)[O:10]1 10=20;20,21=21
5209

---

[H:22][C:10](=[O:11])[C:9]([H:20])([H:21])[C@:5]([H:8])([C:4]([H:17])([H:18])[H:19])[O-:1].[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](C)CC=O.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@:11](C)(CC=O)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C[C@@+:11](CC=O)[O-] 10,11=10,20;20,21=21
5209

---

[H:13][C:1](=[O:2])[C:3]([H:4])([H:12])[C@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[O:9][H:17].[H:18][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@H:20]([CH2:21]C=O)O>>CC[O:10][C@@H:20](C)O.[CH2-:21]C=O 10=20;20,21=21
5212

---

[H:13][C:1](=[O:2])[C:3]([H:4])([H:12])[C@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[O:9][H:17].[H:18][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t8\t2; 6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22]([CH2:23]C=O)O.CC[O-:10]>>[H:20][O:10]CC.[CH2-:23]C=O.[CH2:21]=[C@@H:22]O 10=20;20,21=21,22;22,23=23
5212

---

[H:13][C:1](=[O:2])[C:3]([H:4])([H:12])[C@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[O:9][H:17].[H:18][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t8\t2; 6\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@@H:22](CC=O)[OH:23].CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[C@H:22]CC=O.[OH-:23] 10=20;20,21=21,22;22,23=23
5212

---

[H:13][C:1](=[O:2])[C:3]([H:4])([H:12])[C@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[O:9][H:17].[H:18][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t11\t2; 10\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].C[C@@H](CC=O)O>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].C[C@@H](CC=O)O 10=20;20,21=21,22;22,23=23
5212

---

[H:13][C:1](=[O:2])[C:3]([H:4])([H:12])[C@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[O:9][H:17].[H:10018][C:10010]([H:10019])([H:10020])[C:10011]([H:10021])([H:10022])[O-:10005].[H:18][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10011\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](C)O.CC[O-].CC[O-:10]>>[H:20][O:10]CC.CC[O-].C[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C C[CH2:21][O-:20].CC[O-:10].C[C@@H](CC=O)O>>C[CH2-:21].CC[O:10][O-:20].C[C@@H](CC=O)O 10=20;20,21=21
5213

---

[H:4][C:3]([H:9])([H:10])[C:1](=[O:2])[C:6]([H:11])([H:12])[H:13].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])C>>CC[O:10][C:20](C)(C)[O-:21] 10=20;20,21=21
5215

---

[H:4][C:3]([H:9])([H:10])[C:1](=[O:2])[C:6]([H:11])([H:12])[H:13].[H:10014][C:10007]([H:10015])([H:10016])[C:10008]([H:10017])([H:10018])[O-:10005].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10008\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC[O-].CC[O-:10]>>[H:20][O:10]CC.CC[O-].C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C C[CH2:21][O-:20].CC[O-:10].CC(=O)C>>C[CH2-:21].CC[O:10][O-:20].CC(=O)C 10=20;20,21=21
5216

---

[H:10018][C:10007](=[C:10008]([C:10005]([H:10015])([H:10016])[H:10017])[O-:10009])[H:10019].[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])C.CC(=C)[O-].C[C:11](=[CH2:10])[O-:12]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O CC(=O)C.C[C:20](=C)[O-:21].C[C:11](=[CH2:10])[O-:12]>>CC(=O)C.C[C:20](=C)[CH2:10][C:11](=[O:12])C.[O-2:21] 10,11=10,20;12=11;20,21=21
5219

---

[H:18][C:4]([H:19])([H:20])[C:5](=[O:8])[C:9]([H:21])([H:22])[C:10]([C:11]([H:23])([H:24])[H:25])([C:12]([H:26])([H:27])[H:28])[O-:1].[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O.CC(=O)CC(C)(C)[O-:10]>>[H-:21].C[CH:20](O)[O:10]C(C)(C)CC(=O)C 10=20;20,21=21
5221

---

[H:18][C:4]([H:19])([H:20])[C:5](=[O:8])[C:9]([H:21])([H:22])[C:10]([C:11]([H:23])([H:24])[H:25])([C:12]([H:26])([H:27])[H:28])[O-:1].[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][CH2:10][CH3:11].CC(=O)CC(C)(C)[O-]>>[H:20][CH2:10][O-:21].[CH3+:11].CC(=O)CC(C)(C)[O-] 10,11=10,20;20,21=21
5221

---

[H:18][C:4]([H:19])([H:20])[C:5](=[O:8])[C:9]([H:21])([H:22])[C:10]([C:11]([H:23])([H:24])[H:25])([C:12]([H:26])([H:27])[H:28])[O-:1].[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]CC.CC(=[O:10])CC(C)(C)[O-]>>[H:20][O+:10]=C(C)CC(C)(C)[O-].CC[O-:21] 10=20;20,21=21
5221

---

[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[C:3]([H:4])([H:13])[C:7]([C:8]([H:17])([H:18])[H:19])([C:9]([H:20])([H:21])[H:22])[O:10][H:23].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t6\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[CH2:23]C(C)(C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)([CH2-:23])O.[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
5224

---

[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[C:3]([H:4])([H:13])[C:7]([C:8]([H:17])([H:18])[H:19])([C:9]([H:20])([H:21])[H:22])[O:10][H:23].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([C:22](=O)[CH3:23])C(C)(C)O.CC[O-:10]>>[H:20][O:10]CC.[CH3-:23].CC(C)([CH:21]=[C:22]=O)O 10=20;20,21=21,22;22,23=23
5224

---

[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[C:3]([H:4])([H:13])[C:7]([C:8]([H:17])([H:18])[H:19])([C:9]([H:20])([H:21])[H:22])[O:10][H:23].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O CC[O-:10].CC(=O)C[C:20](C)(C)[OH:21]>>CC[O:10][C:20](C)(C)CC(=O)C.[OH-:21] 10=20;20,21=21
5224

---

[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[C:3]([H:4])([H:13])[C:7]([C:8]([H:17])([H:18])[H:19])([C:9]([H:20])([H:21])[H:22])[O:10][H:23].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.C[CH2:10][O-:11]>>[H:20][CH2:10]C.C[C:22](=[CH:21]C(C)(C)O)[O-:23].[O:11] 10,11=10,20;20,21=21,22;22,23=23
5224

---

[H:10018]/[C:10007](=[C:10008](/[H:10019])\[O-:10009])/[C:10005]([H:10015])([H:10016])[H:10017].[H:18]/[C:7](=[C:8](/[H:19])\[O-:9])/[C:5]([H:15])([H:16])[H:17].[H:14][C:1](=[O:2])[C:4]([H:12])([H:13])[C:3]([H:6])([H:10])[H:11]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10019\tsigma\t10008\t2; 10007\tsigma\t10005\t2')
n_O > π_C=C > π^*_C=O CC[CH:20]=[O:21].C/C=C/[O-].C/[CH:10]=[CH:11]/[O-:12]>>CC[CH:20]([CH:10](C)[CH:11]=[O:12])[O-:21].C/C=C/[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=[CH:22]\[CH3:23])/[O-].CCC=O.C/[CH:10]=[CH:11]/[O-:12]>>[H:20][CH:10](C)[CH:11]=[O:12].[CH3-:23].CCC=O.[CH:22]#[C:21][O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
5234

---

[H:22][C:9](=[O:10])[C@@:5]([H:8])([C:4]([H:19])([H:20])[H:21])[C@:11]([H:12])([C:13]([H:23])([H:24])[H:25])[O-:1].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tsigma\t2\t2; 7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](C=O)[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)[C@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-H [H:20][CH:21](C)[O:22][H:23].C[C@H](C=O)[C@H](C)[O-:10]>>[H-:23].[H:20][O:10][C@@H](C)[C@H](C)C=O.C[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
5236

---

[H:22][C:9](=[O:10])[C@@:5]([H:8])([C:4]([H:19])([H:20])[H:21])[C@:11]([H:12])([C:13]([H:23])([H:24])[H:25])[O-:1].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](C=O)[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)[C@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@H:21]([CH:20]=O)[C@H](C)[O-:10]>>CCO.C[C@H-:21][C@H](C)[O:10][CH:20]=O 10=20;20,21=21
5236

---

[H:22][C:9](=[O:10])[C@@:5]([H:8])([C:4]([H:19])([H:20])[H:21])[C@:11]([H:12])([C:13]([H:23])([H:24])[H:25])[O-:1].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '23\tsigma\t13\t2; 11\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](C=O)[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)[C@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22]([C@H:23](C)C=O)[O-:10].CCO>>[H:20][O:10][C@H:22]=[CH2:21].CCO.C[C@@H-:23]C=O 10=20;20,21=21,22;22,23=23
5236

---

[H:16][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@:7]([H:8])([C:9]([H:17])([H:18])[H:19])[O:10][H:20].[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C@@:21](C)(C=O)[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([C@-:21](C)C=O)O 10=20;20,21=21
5239

---

[H:16][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@:7]([H:8])([C:9]([H:17])([H:18])[H:19])[O:10][H:20].[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t10\t2; 7\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@@H:22](C)[C@H:23](C)C=O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H-:23]C=O.C[C@H:22]=[O:21] 10=20;20,21=21,22;22,23=23
5239

---

[H:16][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@:7]([H:8])([C:9]([H:17])([H:18])[H:19])[O:10][H:20].[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@H](C)O.[CH3:11][CH2:10][O-]>>[H:20][CH2:10][O-].[CH3+:11].C[C@@H]([C@@:21](=[CH:22][O-:23])C)O 10,11=10,20;20,21=21,22;22,23=23
5239

---

[H:22][C:9](=[O:10])[C@:5]([H:8])([C:4]([H:19])([H:20])[H:21])[C@:11]([H:12])([C:13]([H:23])([H:24])[H:25])[O-:1].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tsigma\t2\t2; 7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H](C=O)[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-H [H:20][CH:21](C)[O:22][H:23].C[C@@H](C=O)[C@H](C)[O-:10]>>[H-:23].[H:20][O:10][C@@H](C)[C@@H](C)C=O.C[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
5242

---

[H:22][C:9](=[O:10])[C@:5]([H:8])([C:4]([H:19])([H:20])[H:21])[C@:11]([H:12])([C:13]([H:23])([H:24])[H:25])[O-:1].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H](C=O)[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[CH2:20][OH:21].C[C@@H](C=O)[C@H](C)[O-:10]>>C[CH2:20][O:10][C@@H](C)[C@@H](C)C=O.[OH-:21] 10=20;20,21=21
5242

---

[H:22][C:9](=[O:10])[C@:5]([H:8])([C:4]([H:19])([H:20])[H:21])[C@:11]([H:12])([C:13]([H:23])([H:24])[H:25])[O-:1].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tsigma\t3\t2; 2\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H](C=O)[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])O.C[C@@H](C=O)[C@H](C)[O-:10]>>[H-:23].[H:20][O:10][C@@H](C)[C@@H](C)C=O.[CH2:21]=[CH:22]O 10=20;20,21=21,22;22,23=23
5242

---

[H:22][C:9](=[O:10])[C@:5]([H:8])([C:4]([H:19])([H:20])[H:21])[C@:11]([H:12])([C:13]([H:23])([H:24])[H:25])[O-:1].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tsigma\t4\t2; 5\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H](C=O)[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22](C=O)[C@H:23](C)[O-:10].CCO>>[H:20][O:10][C@H-:23]C.CCO.[CH2:21]=[C@H:22]C=O 10=20;20,21=21,22;22,23=23
5242

---

[H:22][C:9](=[O:10])[C@:5]([H:8])([C:4]([H:19])([H:20])[H:21])[C@:11]([H:12])([C:13]([H:23])([H:24])[H:25])[O-:1].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H](C=O)[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]CO.C[C@@H](C=O)[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H](C)C=O.[CH2-:21]CO 10=20;20,21=21
5242

---

[H:22][C:9](=[O:10])[C@:5]([H:8])([C:4]([H:19])([H:20])[H:21])[C@:11]([H:12])([C:13]([H:23])([H:24])[H:25])[O-:1].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('23\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H](C=O)[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H](C)C=O.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@@H]([C@@H](C)C=O)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C[C@@H](C=O)[C@H]([CH2+:11])[O-] 10,11=10,20;20,21=21
5242

---

[H:10022][C:10009](=[O:10010])[C@:10005]([H:10008])([C:10004]([H:10019])([H:10020])[H:10021])[C@:10011]([H:10012])([C:10013]([H:10023])([H:10024])[H:10025])[O-:10001].[H:22][C:9](=[O:10])[C@:5]([H:8])([C:4]([H:19])([H:20])[H:21])[C@:11]([H:12])([C:13]([H:23])([H:24])[H:25])[O-:1].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10001\tsigma\t10011\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H](C=O)[C@H](C)[O-].C[C@@H](C=O)[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H](C)C=O.CC[O-:21].C[C@@H](C=O)[C@H](C)[O-] 10=20;20,21=21
n_O > σ^*_O-C CCO.C[C@@H](C=O)[C@H:21](C)[O-:20].C[C@@H](C=O)[C@H](C)[O-:10]>>CCO.C[C@H-:21][C@@H](C)C=O.C[C@@H](C=O)[C@H](C)[O:10][O-:20] 10=20;20,21=21
5243

---

[H:22][C:9](=[O:10])[C@:5]([H:8])([C:4]([H:19])([H:20])[H:21])[C@:11]([H:12])([C:13]([H:23])([H:24])[H:25])[O-:1].[H:10016][C:10003]([H:10017])([H:10018])[C:10002]([H:10014])([H:10015])[O:10007][H:10006].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10006\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCO.C[C@@H](C=O)[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H](C)C=O.CCO.CC[O-:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][O:10]CC.[H:20][O:21]CC.C[C@@H](C=O)[C@H](C)[O-]>>[H+:11].[H:20][O:10]CC.CC[O-:21].C[C@@H](C=O)[C@H](C)[O-] 10,11=10,20;20,21=21
5244

---

[H:16][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@:7]([H:8])([C:9]([H:17])([H:18])[H:19])[O:10][H:20].[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].C[C@@H:22]([CH:21]=[O:20])[C@H:23](C)O>>CC[O:10][O:20][CH:21]=[C@@H:22]C.C[C@@H-:23]O 10=20;20,21=21,22;22,23=23
5245

---

[H:16][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@:7]([H:8])([C:9]([H:17])([H:18])[H:19])[O:10][H:20].[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@H:21]([CH:20]=O)[C@H](C)O>>CC[O:10][CH:20]=O.C[C@@H-:21][C@H](C)O 10=20;20,21=21
5245

---

[H:16][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@:7]([H:8])([C:9]([H:17])([H:18])[H:19])[O:10][H:20].[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][C@:20](C)([C@@H](C)C=O)O.CC[O-:10]>>[H-:21].CC[O:10][C@@:20](C)([C@@H](C)C=O)O 10=20;20,21=21
5245

---

[H:22][C:9](=[O:10])[C@@:5]([H:8])([C:4]([H:19])([H:20])[H:21])[C@@:11]([H:12])([C:13]([H:23])([H:24])[H:25])[O-:1].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '6\tsigma\t7\t2; 2\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](C=O)[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)[C@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][CH2:22][CH3:23].C[C@H](C=O)[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)[C@H](C)C=O.[CH3-:23].[CH2:22]=[O:21] 10=20;20,21=21,22;22,23=23
5248

---

[H:22][C:9](=[O:10])[C@@:5]([H:8])([C:4]([H:19])([H:20])[H:21])[C@@:11]([H:12])([C:13]([H:23])([H:24])[H:25])[O-:1].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t9\t2; 5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](C=O)[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)[C@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21](=O)[C@@H:22]([CH3:23])[C@@H](C)[O-:10].CCO>>[H:20][O:10][C@H](C)[C@@H:22]=[C:21]=O.[CH3-:23].CCO 10=20;20,21=21,22;22,23=23
5248

---

[H:22][C:9](=[O:10])[C@@:5]([H:8])([C:4]([H:19])([H:20])[H:21])[C@@:11]([H:12])([C:13]([H:23])([H:24])[H:25])[O-:1].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](C=O)[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)[C@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20](C)(C=O)[C@@H](C)[O-:10].CCO>>[H-:21].CCO.C[C@@H]1[C@@:20]([O:10]1)(C)C=O 10=20;20,21=21
5248

---

[H:22][C:9](=[O:10])[C@@:5]([H:8])([C:4]([H:19])([H:20])[H:21])[C@@:11]([H:12])([C:13]([H:23])([H:24])[H:25])[O-:1].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](C=O)[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)[C@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@H](C=O)[C@@H:20]([CH3:21])[O-:10]>>[CH3-:21].CCO.C[C@H](C=O)[C@H:20]=[O:10] 10=20;20,21=21
5248

---

[H:22][C:9](=[O:10])[C@@:5]([H:8])([C:4]([H:19])([H:20])[H:21])[C@@:11]([H:12])([C:13]([H:23])([H:24])[H:25])[O-:1].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('13\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](C=O)[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)[C@H](C)C=O.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@H](C=O)[C@@H:11]([CH3:10])[O-]>>[H:20][CH3:10].CC[O-:21].C[C@H](C=O)[C@H+:11][O-] 10,11=10,20;20,21=21
5248

---

[H:16][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@@:7]([H:8])([C:9]([H:17])([H:18])[H:19])[O:10][H:20].[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C CC[O-:10].C[C@H]([CH:21]=[O:20])[C@@H](C)O>>CC[O:10][O:20][CH-:21][C@@H](C)[C@@H](C)O 10=20;20,21=21
5251

---

[H:16][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@@:7]([H:8])([C:9]([H:17])([H:18])[H:19])[O:10][H:20].[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@@H](C)O.[CH3:10][CH2:11][O-]>>[H:20][CH3:10].C[C@H]([C@@:21](=[CH:22][O-:23])C)O.[CH2+:11][O-] 10,11=10,20;20,21=21,22;22,23=23
5251

---

[H:16][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@@:7]([H:8])([C:9]([H:17])([H:18])[H:19])[O:10][H:20].[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('20\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@@H](C)[O:11][H:10].CC[O-]>>[H:20][H:10].CC[O-].C[C@H]([C@@:21](=[CH:22][O-:23])C)[O+:11] 10,11=10,20;20,21=21,22;22,23=23
5251

---

[H:10016][C:10001](=[O:10002])[C@@:10003]([H:10004])([C:10006]([H:10013])([H:10014])[H:10015])[C@@:10007]([H:10008])([C:10009]([H:10017])([H:10018])[H:10019])[O:10010][H:10020].[H:16][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@@:7]([H:8])([C:9]([H:17])([H:18])[H:19])[O:10][H:20].[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@@H](C)O.CC[O-:10].C[C@H](C=O)[C@@H](C)O>>[H:20][O:10]CC.C[C@H](C=O)[C@@H](C)O.C[C@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][C@@:11](C)(C=O)[C@@H](C)O.[H:20][C@@:21](C)([CH:22]=[O:23])[C@@H](C)O.CC[O-]>>[H:10][H:20].CC[O-].C[C@H]([C@@:21](=[CH:22][O-:23])C)O.C[C@H]([C@+:11](C)C=O)O 10,11=10,20;20,21=21,22;22,23=23
5253

---

[H:22][C:9](=[O:10])[C@:5]([H:8])([C:4]([H:19])([H:20])[H:21])[C@@:11]([H:12])([C:13]([H:23])([H:24])[H:25])[O-:1].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H](C=O)[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)[C@@H](C)C=O.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.[CH3:11][C@@H:10](C=O)[C@@H](C)[O-]>>[H][C@:10]([H:20])(C=O)[C@@H](C)[O-].[CH3+:11].CC[O-:21] 10,11=10,20;20,21=21
5254

---

[H:16][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@@:7]([H:8])([C:9]([H:17])([H:18])[H:19])[O:10][H:20].[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][C@:22](C)([CH:21]=[O:20])[C@@H](C)O.CC[O-:10]>>[H-:23].CC[O:10][O:20][CH:21]=[C@:22](C)[C@@H](C)O 10=20;20,21=21,22;22,23=23
5257

---

[H:16][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@@:7]([H:8])([C:9]([H:17])([H:18])[H:19])[O:10][H:20].[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][C:21](=O)[C@:22]([H:23])(C)[C@@H](C)O.CC[O-:10]>>[H-:23].[H:20][O:10]CC.C[C@H]([C@:22](=[C:21]=O)C)O 10=20;20,21=21,22;22,23=23
5257

---

[H:16][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@@:7]([H:8])([C:9]([H:17])([H:18])[H:19])[O:10][H:20].[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:20][C@@H:21](C=O)[C@@H](C)O>>CC[O:10][CH3:20].C[C@H]([C@H-:21]C=O)O 10=20;20,21=21
5257

---

[H:16][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@@:7]([H:8])([C:9]([H:17])([H:18])[H:19])[O:10][H:20].[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C[O-:10].C[C@@H](C=O)[C@@H](C)O>>[H:20][O:10]C[CH2-:21].C[C@@H](C=O)[C@@H](C)O 10=20;20,21=21
5257

---

[H:16][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@@:7]([H:8])([C:9]([H:17])([H:18])[H:19])[O:10][H:20].[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H:11](C)[OH:10].CC[O-]>>[H:20][OH:10].CC[O-].C[C@@H+:11][C@:21](=[CH:22][O-:23])C 10,11=10,20;20,21=21,22;22,23=23
5257

---

[H:16][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@@:7]([H:8])([C:9]([H:17])([H:18])[H:19])[O:10][H:20].[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('24\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C)[O-].[H:20][C@:21](C)([CH:22]=[O:23])[C@@H](C)O>>[H:20][H:10].C[CH+:11][O-].C[C@H]([C@:21](=[CH:22][O-:23])C)O 10,11=10,20;20,21=21,22;22,23=23
5257

---

[H:10016][C:10001](=[O:10002])[C@:10003]([H:10004])([C:10006]([H:10013])([H:10014])[H:10015])[C@@:10007]([H:10008])([C:10009]([H:10017])([H:10018])[H:10019])[O:10010][H:10020].[H:16][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@@:7]([H:8])([C:9]([H:17])([H:18])[H:19])[O:10][H:20].[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](C)O.CC[O-:10].C[C@@H](C=O)[C@@H](C)O>>[H:20][O:10]CC.C[C@@H](C=O)[C@@H](C)O.C[C@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](C)O.CC[O-].[CH3:13][C@@H:12]([CH:11]=[O:10])[C@@H](C)O>>[H:20][O:10][CH:11]=[C@@H:12][C@@H](C)O.[CH3+:13].CC[O-].C[C@H]([C@:21](=[CH:22][O-:23])C)O 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5259

---

[H:28][C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t12\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@H]([C@H](C)C=O)[O-:10]>>[H:20][O:10][C@H](CC)[C@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@:22]([H:23])(C=O)[C@@H](CC)[O-:10].CCO>>[H-:23].[H:20][O:10][C@H](CC)[C@:22](=[CH2:21])C=O.CCO 10=20;20,21=21,22;22,23=23
5260

---

[H:28][C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '17\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@H]([C@H](C)C=O)[O-:10]>>[H:20][O:10][C@H](CC)[C@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]CO.CC[C@H]([C@H](C)C=O)[O-:10]>>[H:20][O:10][C@H](CC)[C@H](C)C=O.[CH2-:21]CO 10=20;20,21=21
5260

---

[H:28][C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@H]([C@H](C)C=O)[O-:10]>>[H:20][O:10][C@H](CC)[C@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[C@H]([C@H](C)C=O)[O-:10].CCO>>[H:20][O:10][C@H](C[CH2-:21])[C@H](C)C=O.CCO 10=20;20,21=21
5260

---

[H:28][C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '23\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@H]([C@H](C)C=O)[O-:10]>>[H:20][O:10][C@H](CC)[C@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[C@H]([C@H](C)C=O)[O-:10].CCO>>[H:20][O:10][C@H]([CH-:21]C)[C@H](C)C=O.CCO 10=20;20,21=21
5260

---

[H:28][C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@H]([C@H](C)C=O)[O-:10]>>[H:20][O:10][C@H](CC)[C@H](C)C=O.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C[O:21][H:20].CC[C@H]([C@H](C)C=O)[O-]>>[H:10][H:20].CC[C@H]([C@H](C)C=O)[O-].[CH2+:11]C[O-:21] 10,11=10,20;20,21=21
5260

---

[H:17][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:14])([H:15])[H:16])[C@@:7]([H:8])([C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O:11][H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@@H](CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21](=O)[C@@H:22]([CH3:23])[C@@H](CC)O.CC[O-:10]>>[H:20][O:10]CC.[CH3-:23].CC[C@H]([C@@H:22]=[C:21]=O)O 10=20;20,21=21,22;22,23=23
5263

---

[H:17][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:14])([H:15])[H:16])[C@@:7]([H:8])([C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O:11][H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@@H](CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20][C@H](C=O)[C@@H](CC)O.CC[O-:10]>>[H-:21].CC[C@H]([C@H]([CH2:20][O:10]CC)C=O)O 10=20;20,21=21
5263

---

[H:17][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:14])([H:15])[H:16])[C@@:7]([H:8])([C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O:11][H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@@H](CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[C@H]([C@H:21](C)[CH:20]=O)O.CC[O-:10]>>CC[C@H]([C@@H-:21]C)O.CC[O:10][CH:20]=O 10=20;20,21=21
5263

---

[H:17][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:14])([H:15])[H:16])[C@@:7]([H:8])([C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O:11][H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t10\t2; 9\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@@H](CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][C@H:23]([C@H](C)C=O)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([C@H-:23]O)C=O.[CH2:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
5263

---

[H:17][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:14])([H:15])[H:16])[C@@:7]([H:8])([C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O:11][H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@@H](CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[C@H]([C@H](C)C=O)O.[CH3:21][CH2:20][O-:10]>>[CH3-:21].CC[C@H]([C@H](C)C=O)O.[CH2:20]=[O:10] 10=20;20,21=21
5263

---

[H:17][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:14])([H:15])[H:16])[C@@:7]([H:8])([C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O:11][H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@@H](CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@@H](CC)O.[CH3:10][CH2:11][O-]>>[H:20][CH3:10].CC[C@H]([C@@:21](=[CH:22][O-:23])C)O.[CH2+:11][O-] 10,11=10,20;20,21=21,22;22,23=23
5263

---

[H:28][C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '17\tsigma\t3\t2; 2\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@H]([C@H](C)C=O)[O-:10]>>[H:20][O:10][C@@H](CC)[C@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])O.CC[C@@H]([C@H](C)C=O)[O-:10]>>[H-:23].[H:20][O:10][C@@H](CC)[C@H](C)C=O.[CH2:21]=[CH:22]O 10=20;20,21=21,22;22,23=23
5266

---

[H:28][C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t8\t2; 5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@H]([C@H](C)C=O)[O-:10]>>[H:20][O:10][C@@H](CC)[C@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]([CH2:22][CH3:23])([C@H](C)C=O)[O-:10].CCO>>[H:20][O:10][C@@:21](=[CH2:22])[C@H](C)C=O.[CH3-:23].CCO 10=20;20,21=21,22;22,23=23
5266

---

[H:28][C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@H]([C@H](C)C=O)[O-:10]>>[H:20][O:10][C@@H](CC)[C@H](C)C=O.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CC[C@@H:10]([C@H:11](C)C=O)[O-]>>[H][C@:10]([H:20])(CC)[O-].CC[O-:21].C[C@@H+:11]C=O 10,11=10,20;20,21=21
5266

---

[H:17][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:14])([H:15])[H:16])[C@:7]([H:8])([C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O:11][H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@H](CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][C@@:22](C)(C=O)[C@:21]([H:20])(CC)O.CC[O-:10]>>[H-:23].[H:20][O:10]CC.CC[C@@:21](=[C@:22](C)C=O)O 10=20;20,21=21,22;22,23=23
5269

---

[H:17][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:14])([H:15])[H:16])[C@:7]([H:8])([C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O:11][H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@H](CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][C:20](=O)[C@@H](C)[C@H](CC)O.CC[O-:10]>>[H-:21].CC[C@@H]([C@H](C)[C:20](=O)[O:10]CC)O 10=20;20,21=21
5269

---

[H:28][C:13](=[O:14])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@H]([C@@H](C)C=O)[O-:10]>>[H:20][O:10][C@H](CC)[C@@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:20][C@H:21]([C@@H](C)C=O)[O-:10].CCO>>CCO.C[CH2:20][O:10][C@@H-:21][C@@H](C)C=O 10=20;20,21=21
5272

---

[H:28][C:13](=[O:14])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@H]([C@@H](C)C=O)[O-:10]>>[H:20][O:10][C@H](CC)[C@@H](C)C=O.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][CH2:10][CH3:11].CC[C@H]([C@@H](C)C=O)[O-]>>[H:20][CH2:10][O-:21].[CH3+:11].CC[C@H]([C@@H](C)C=O)[O-] 10,11=10,20;20,21=21
5272

---

[H:28][C:13](=[O:14])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@H]([C@@H](C)C=O)[O-:10]>>[H:20][O:10][C@H](CC)[C@@H](C)C=O.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[CH2:10][C@H:11]([C@@H](C)C=O)[O-]>>[H:20][CH2:10]C.CC[O-:21].C[C@@H](C=O)[C@H+:11][O-] 10,11=10,20;20,21=21
5272

---

[H:17][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:14])([H:15])[H:16])[C@@:7]([H:8])([C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O:11][H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[C@H:21]([C@@H:20](C)C=O)O.CC[O-:10]>>CC[C@H-:21]O.CC[O:10][C@H:20](C)C=O 10=20;20,21=21
5275

---

[H:17][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:14])([H:15])[H:16])[C@@:7]([H:8])([C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O:11][H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t1\t2; 3\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21](=O)[C@H:22](C)[C@@H:23](CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@H-:23]O.C[C@H:22]=[C:21]=O 10=20;20,21=21,22;22,23=23
5275

---

[H:17][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:14])([H:15])[H:16])[C@@:7]([H:8])([C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O:11][H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20][C@@H](C=O)[C@@H](CC)O.CC[O-:10]>>[H-:21].CC[C@H]([C@@H]([CH2:20][O:10]CC)C=O)O 10=20;20,21=21
5275

---

[H:17][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:14])([H:15])[H:16])[C@@:7]([H:8])([C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O:11][H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t9\t2; 7\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](C)[C@H:22]([C@@H:23](C)C=O)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H-:23]C=O.C[CH:21]=[C@H:22]O 10=20;20,21=21,22;22,23=23
5275

---

[H:17][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:14])([H:15])[H:16])[C@@:7]([H:8])([C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O:11][H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H:10]([CH2:11]C)O.CC[O-]>>[H][C@@:10]([H:20])([C@:21](=[CH:22][O-:23])C)O.C[CH2+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5275

---

[H:10017][C:10001](=[O:10002])[C@:10003]([H:10004])([C:10006]([H:10014])([H:10015])[H:10016])[C@@:10007]([H:10008])([C:10009]([H:10018])([H:10019])[C:10010]([H:10020])([H:10021])[H:10022])[O:10011][H:10023].[H:17][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:14])([H:15])[H:16])[C@@:7]([H:8])([C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O:11][H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](CC)O.CC[C@H]([C@@H](C)C=O)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@H]([C@@H](C)C=O)O.CC[C@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][C@:11](C)(C=O)[C@@H](CC)O.[H:20][C@:21](C)([CH:22]=[O:23])[C@@H](CC)O.CC[O-]>>[H:10][H:20].CC[C@H]([C@:21](=[CH:22][O-:23])C)O.CC[C@H]([C@@+:11](C)C=O)O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5277

---

[H:28][C:13](=[O:14])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '6\tsigma\t7\t2; 2\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@H]([C@@H](C)C=O)[O-:10]>>[H:20][O:10][C@@H](CC)[C@@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][CH2:22][CH3:23].CC[C@@H]([C@@H](C)C=O)[O-:10]>>[H:20][O:10][C@@H](CC)[C@@H](C)C=O.[CH3-:23].[CH2:22]=[O:21] 10=20;20,21=21,22;22,23=23
5278

---

[H:28][C:13](=[O:14])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tsigma\t10\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@H]([C@@H](C)C=O)[O-:10]>>[H:20][O:10][C@@H](CC)[C@@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][C@:21](C)(C=O)[C@:22]([H:23])(CC)[O-:10].CCO>>[H-:23].[H:20][O:10][C@:22](=[C@@:21](C)C=O)CC.CCO 10=20;20,21=21,22;22,23=23
5278

---

[H:28][C:13](=[O:14])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tpi\t13\t2; 10\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@H]([C@@H](C)C=O)[O-:10]>>[H:20][O:10][C@@H](CC)[C@@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CC[C@@H:23]([C@@H:22](C)[CH:21]=[O:20])[O-:10].CCO>>CC[C@@H-:23][O:10][O:20][CH:21]=[C@@H:22]C.CCO 10=20;20,21=21,22;22,23=23
5278

---

[H:28][C:13](=[O:14])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t12\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@H]([C@@H](C)C=O)[O-:10]>>[H:20][O:10][C@@H](CC)[C@@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@@:22]([H:23])(C=O)[C@H](CC)[O-:10].CCO>>[H-:23].[H:20][O:10][C@@H](CC)[C@@:22](=[CH2:21])C=O.CCO 10=20;20,21=21,22;22,23=23
5278

---

[H:28][C:13](=[O:14])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t13\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@H]([C@@H](C)C=O)[O-:10]>>[H:20][O:10][C@@H](CC)[C@@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][C:21](=O)[C@:22]([H:23])(C)[C@H](CC)[O-:10].CCO>>[H-:23].[H:20][O:10][C@@H](CC)[C@:22](=[C:21]=O)C.CCO 10=20;20,21=21,22;22,23=23
5278

---

[H:28][C:13](=[O:14])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@H]([C@@H](C)C=O)[O-:10]>>[H:20][O:10][C@@H](CC)[C@@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@@H]([C@@H:20](C)[CH:21]=O)[O-:10].CCO>>CC[C@H]1[C@@H:20]([O:10]1)C.CCO.[CH-:21]=O 10=20;20,21=21
5278

---

[H:28][C:13](=[O:14])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@H]([C@@H](C)C=O)[O-:10]>>[H:20][O:10][C@@H](CC)[C@@H](C)C=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@@H]([C@@H:21]([CH3:20])C=O)[O-:10].CCO>>CC[C@@H]([C@H-:21]C=O)[O:10][CH3:20].CCO 10=20;20,21=21
5278

---

[H:28][C:13](=[O:14])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@H]([C@@H](C)C=O)[O-:10]>>[H:20][O:10][C@@H](CC)[C@@H](C)C=O.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CC[C@@H]([C@@H:10]([CH3:11])C=O)[O-]>>[H][C@:10]([H:20])(C=O)[C@H](CC)[O-].[CH3+:11].CC[O-:21] 10,11=10,20;20,21=21
5278

---

[H:28][C:13](=[O:14])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('13\tpi\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@H]([C@@H](C)C=O)[O-:10]>>[H:20][O:10][C@@H](CC)[C@@H](C)C=O.CC[O-:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][O:21]CC.CC[C@@H]([C@@H](C)[CH:10]=[O:11])[O-]>>[H:20][CH:10]([C@H](C)[C@H](CC)[O-])[O+:11].CC[O-:21] 10,11=10,20;20,21=21
5278

---

[H:28][C:13](=[O:14])[C@:10]([H:11])([C:12]([H:25])([H:26])[H:27])[C@:8]([H:9])([C:5]([H:23])([H:24])[C:4]([H:20])([H:21])[H:22])[O-:1].[H:17][C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tpi\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@H]([C@@H](C)C=O)[O-:10]>>[H:20][O:10][C@@H](CC)[C@@H](C)C=O.CC[O-:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][O:21]CC.CC[C@@H]([C@@H](C)[CH:11]=[O:10])[O-]>>[H:20][O:10][CH+:11][C@H](C)[C@H](CC)[O-].CC[O-:21] 10,11=10,20;20,21=21
5278

---

[H:17][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:14])([H:15])[H:16])[C@:7]([H:8])([C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O:11][H:23].[H:24][C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@H](CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@:11]([H:10])(CC)O.CC[O-]>>[H:20][H:10].CC[C@@+:11]([C@:21](=[CH:22][O-:23])C)O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5281

---

[H:4][C:3]([H:9])([H:10])[C:1](=[O:2])[C:6]([H:11])([H:12])[H:13].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C(=O)C.CC[O-:10]>>[H-:21].CC[O:10][CH2:20]C(=O)C 10=20;20,21=21
5284

---

[H:4][C:3]([H:9])([H:10])[C:1](=[O:2])[C:6]([H:11])([H:12])[H:13].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:21][C:20](=O)C>>[CH3-:21].CC[O:10][C:20](=O)C 10=20;20,21=21
5284

---

[H:10004][C:10003]([H:10009])([H:10010])[C:10001](=[O:10002])[C:10006]([H:10011])([H:10012])[H:10013].[H:4][C:3]([H:9])([H:10])[C:1](=[O:2])[C:6]([H:11])([H:12])[H:13].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC[O-:10].CC(=O)C>>[H:20][O:10]CC.CC(=O)C.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C(=O)C.[H:20][CH2:21][C:22](=[O:23])C.CC[O-]>>[H:10][H:20].CC[O-].C[C:22](=[CH2:21])[O-:23].CC(=O)[CH2+:11] 10,11=10,20;20,21=21,22;22,23=23
5286

---

[H:10004][C:10003]([H:10009])([H:10010])[C:10001](=[O:10002])[C:10006]([H:10011])([H:10012])[H:10013].[H:4][C:3]([H:9])([H:10])[C:1](=[O:2])[C:6]([H:11])([H:12])[H:13].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC[O-:10].CC(=O)C>>[H:20][O:10]CC.CC(=O)C.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH2:12][C:11](=[O:10])C.[H:20][CH2:21][C:22](=[O:23])C.CC[O-]>>[H+:13].[H:20][O:10][C:11](=[CH2:12])C.CC[O-].C[C:22](=[CH2:21])[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5286

---

[H:18][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:19])[H:20])[C:1](=[O:2])[H:23])[H:21])[H:22].[H:16][C:7](=[C:8]([C:3]([H:13])([H:14])[H:15])[O-:9])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t18\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH:20]=[O:21]>>C[C:11](=[O:12])[CH2:10][CH:20](c1ccccc1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][c:20]1ccc(cc1)C=O.C[C:11](=[CH2:10])[O-:12]>>[H-:21].C[C:11](=[O:12])[CH2:10][c:20]1ccc(cc1)C=O 10,11=10,20;12=11;20,21=21
5287

---

[H:18][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:19])[H:20])[C:1](=[O:2])[H:23])[H:21])[H:22].[H:16][C:7](=[C:8]([C:3]([H:13])([H:14])[H:15])[O-:9])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '6\tpi\t5\t2; 4\tsigma\t18\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH:20]=[O:21]>>C[C:11](=[O:12])[CH2:10][CH:20](c1ccccc1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc([cH:20][cH:21]1)C=O.C[C:11](=[CH2:10])[O-:12]>>[H-:23].[cH:21]=[c:22]c=cc(=[cH:20][CH2:10][C:11](=[O:12])C)C=O 10,11=10,20;12=11;20,21=21,22;22,23=23
5287

---

[H:18][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:19])[H:20])[C:1](=[O:2])[H:23])[H:21])[H:22].[H:16][C:7](=[C:8]([C:3]([H:13])([H:14])[H:15])[O-:9])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '19\tsigma\t5\t2; 6\tsigma\t10\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH:20]=[O:21]>>C[C:11](=[O:12])[CH2:10][CH:20](c1ccccc1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)C=O.C[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])C.c1c[c:21][cH:22][c-:23]([cH]1)C=O 10,11=10,20;12=11;20,21=21,22;22,23=23
5287

---

[H:18][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:19])[H:20])[C:1](=[O:2])[H:23])[H:21])[H:22].[H:16][C:7](=[C:8]([C:3]([H:13])([H:14])[H:15])[O-:9])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tsigma\t23\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH:20]=[O:21]>>C[C:11](=[O:12])[CH2:10][CH:20](c1ccccc1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][C:20](=O)c1ccccc1.C[C:11](=[CH2:10])[O-:12]>>[H-:21].C[C:11](=[O:12])[CH2:10][C:20](=O)c1ccccc1 10,11=10,20;12=11;20,21=21
5287

---

[H:18][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:19])[H:20])[C:1](=[O:2])[H:23])[H:21])[H:22].[H:16][C:7](=[C:8]([C:3]([H:13])([H:14])[H:15])[O-:9])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH:20]=[O:21]>>C[C:11](=[O:12])[CH2:10][CH:20](c1ccccc1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C C[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH:21]=[O:20]>>C[C:11](=[O:12])[CH2:10][O:20][CH-:21]c1ccccc1 10,11=10,20;12=11;20,21=21
5287

---

[H:18][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:19])[H:20])[C:1](=[O:2])[H:23])[H:21])[H:22].[H:16][C:7](=[C:8]([C:3]([H:13])([H:14])[H:15])[O-:9])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '19\tsigma\t5\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH:20]=[O:21]>>C[C:11](=[O:12])[CH2:10][CH:20](c1ccccc1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][c:21]1cccc(c1)C=O.C[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])C.c1c[c-:21]cc(c1)C=O 10,11=10,20;12=11;20,21=21
5287

---

[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C@@:10]([H:11])([C:9]([H:26])([H:27])[C:5](=[O:8])[C:4]([H:23])([H:24])[H:25])[O-:1])[H:32])[H:31].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tsigma\t2\t2; 7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)C)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-H [H:20][CH:21](C)[O:22][H:23].CC(=O)C[C@H](c1ccccc1)[O-:10]>>[H-:23].[H:20][O:10][C@H](CC(=O)C)c1ccccc1.C[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
5290

---

[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C@@:10]([H:11])([C:9]([H:26])([H:27])[C:5](=[O:8])[C:4]([H:23])([H:24])[H:25])[O-:1])[H:32])[H:31].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)C)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O.CC(=O)C[C@H](c1ccccc1)[O-:10]>>[H-:21].C[CH:20](O)[O:10][C@H](CC(=O)C)c1ccccc1 10=20;20,21=21
5290

---

[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C@@:10]([H:11])([C:9]([H:26])([H:27])[C:5](=[O:8])[C:4]([H:23])([H:24])[H:25])[O-:1])[H:32])[H:31].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)C)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CO.CC(=O)C[C@H](c1ccccc1)[O-:10]>>[H-:21].CC(=O)C[C@H](c1ccccc1)[O:10][CH2:20]CO 10=20;20,21=21
5290

---

[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C@@:10]([H:11])([C:9]([H:26])([H:27])[C:5](=[O:8])[C:4]([H:23])([H:24])[H:25])[O-:1])[H:32])[H:31].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tpi\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)C)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C CCO.C[C:21](=[O:20])C[C@H](c1ccccc1)[O-:10]>>CCO.C[C-:21]1C[C@@H]([O:10][O:20]1)c2ccccc2 10=20;20,21=21
5290

---

[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C@@:10]([H:11])([C:9]([H:26])([H:27])[C:5](=[O:8])[C:4]([H:23])([H:24])[H:25])[O-:1])[H:32])[H:31].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)C)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.CC(=O)C[C@H:20]([c:21]1ccccc1)[O-:10]>>CCO.CC(=O)C[C@@H:20]=[O:10].c1cc[c-:21]cc1 10=20;20,21=21
5290

---

[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C@@:10]([H:11])([C:9]([H:26])([H:27])[C:5](=[O:8])[C:4]([H:23])([H:24])[H:25])[O-:1])[H:32])[H:31].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('16\tsigma\t17\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)C)c1ccccc1.CC[O-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O:21]CC.CC(=O)C[C@H](c1[cH:11][cH:10]ccc1)[O-]>>[H:20][cH:10]1cccc([cH+:11]1)[C@@H](CC(=O)C)[O-].CC[O-:21] 10,11=10,20;20,21=21
5290

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@@:6]([H:7])([C:3]([H:4])([H:18])[C:1](=[O:2])[C:15]([H:25])([H:26])[H:27])[O:14][H:24])[H:23])[H:22].[H:28][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t8\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@H](c1ccccc1)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21][C@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-H [H:23][C@@:22](CC(=O)C)([c:21]1[cH:20]cccc1)O.CC[O-:10]>>[H-:23].CC[O:10][cH:20]=cc=cc=[c:21]=[C@@:22](CC(=O)C)O 10=20;20,21=21,22;22,23=23
5293

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@@:6]([H:7])([C:3]([H:4])([H:18])[C:1](=[O:2])[C:15]([H:25])([H:26])[H:27])[O:14][H:24])[H:23])[H:22].[H:28][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tpi\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@H](c1ccccc1)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21][C@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].CC(=O)C[C@H]([c:20]1[cH:21]cccc1)O>>[cH-:21]=cc=cc=[c:20]([C@@H](CC(=O)C)O)[O:10]CC 10=20;20,21=21
5293

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@@:6]([H:7])([C:3]([H:4])([H:18])[C:1](=[O:2])[C:15]([H:25])([H:26])[H:27])[O:14][H:24])[H:23])[H:22].[H:28][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@H](c1ccccc1)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21][C@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].CC(=O)C[C@H](c1cc[cH:21][cH:20]c1)O>>CC[O:10][cH:20]1[cH-:21]ccc(c1)[C@@H](CC(=O)C)O 10=20;20,21=21
5293

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@@:6]([H:7])([C:3]([H:4])([H:18])[C:1](=[O:2])[C:15]([H:25])([H:26])[H:27])[O:14][H:24])[H:23])[H:22].[H:28][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t9\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@H](c1ccccc1)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21][C@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1[C@@H](CC(=O)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(=O)C[C@H](c1c[cH][cH-:23][cH:22][c:21]1)O 10=20;20,21=21,22;22,23=23
5293

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@@:6]([H:7])([C:3]([H:4])([H:18])[C:1](=[O:2])[C:15]([H:25])([H:26])[H:27])[O:14][H:24])[H:23])[H:22].[H:28][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@H](c1ccccc1)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21][C@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].CC(=O)C[C@H](c1c[cH:21][cH:20]cc1)O>>[cH-:21]=cc(=cc=[cH:20][O:10]CC)[C@@H](CC(=O)C)O 10=20;20,21=21
5293

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@@:6]([H:7])([C:3]([H:4])([H:18])[C:1](=[O:2])[C:15]([H:25])([H:26])[H:27])[O:14][H:24])[H:23])[H:22].[H:28][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@H](c1ccccc1)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21][C@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([C@H](c1ccccc1)O)[C:22](=O)[CH3:23].CC[O-:10]>>[H:20][O:10]CC.[CH3-:23].c1ccc(cc1)[C@@H]([CH:21]=[C:22]=O)O 10=20;20,21=21,22;22,23=23
5293

---

[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C@:10]([H:11])([C:9]([H:26])([H:27])[C:5](=[O:8])[C:4]([H:23])([H:24])[H:25])[O-:1])[H:32])[H:31].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)C[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@@H](CC(=O)C)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.[CH3:21][C:20](=O)C[C@@H](c1ccccc1)[O-:10]>>[CH3-:21].CCO.c1ccc(cc1)[C@@H]2C[C:20](=O)[O:10]2 10=20;20,21=21
5296

---

[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C@:10]([H:11])([C:9]([H:26])([H:27])[C:5](=[O:8])[C:4]([H:23])([H:24])[H:25])[O-:1])[H:32])[H:31].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)C[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@@H](CC(=O)C)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.CC(=O)C[C@@H:21]([c:20]1ccccc1)[O-:10]>>CCO.CC(=O)C[C@@H-:21][O:10][c:20]1ccccc1 10=20;20,21=21
5296

---

[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C@:10]([H:11])([C:9]([H:26])([H:27])[C:5](=[O:8])[C:4]([H:23])([H:24])[H:25])[O-:1])[H:32])[H:31].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '23\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)C[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@@H](CC(=O)C)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)C[C@@H](c1ccccc1)[O-:10].CCO>>[H:20][O:10][C@@H](CC(=O)[CH2-:21])c1ccccc1.CCO 10=20;20,21=21
5296

---

[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C@:10]([H:11])([C:9]([H:26])([H:27])[C:5](=[O:8])[C:4]([H:23])([H:24])[H:25])[O-:1])[H:32])[H:31].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)C[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@@H](CC(=O)C)c1ccccc1.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CC(=O)[CH2:10][C@@H:11](c1ccccc1)[O-]>>[H:20][CH2:10]C(=O)C.CC[O-:21].c1ccc(cc1)[C@@H+:11][O-] 10,11=10,20;20,21=21
5296

---

[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C@:10]([H:11])([C:9]([H:26])([H:27])[C:5](=[O:8])[C:4]([H:23])([H:24])[H:25])[O-:1])[H:32])[H:31].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tpi\t12\t2; 13\tpi\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)C[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@@H](CC(=O)C)c1ccccc1.CC[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_H-O [H:20][O:21]CC.CC(=O)C[C@@H]([c:11]1[cH:10]cc[cH:13][cH:12]1)[O-]>>[H:20][cH:10]=cc=[cH+:13].[cH:12]=[c:11][C@H](CC(=O)C)[O-].CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
5296

---

[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C@:10]([H:11])([C:9]([H:26])([H:27])[C:5](=[O:8])[C:4]([H:23])([H:24])[H:25])[O-:1])[H:32])[H:31].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('15\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)C[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@@H](CC(=O)C)c1ccccc1.CC[O-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O:21]CC.CC(=O)C[C@@H](c1cc[cH:10][cH:11]c1)[O-]>>[H:20][cH:10]1ccc(c[cH+:11]1)[C@H](CC(=O)C)[O-].CC[O-:21] 10,11=10,20;20,21=21
5296

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@:6]([H:7])([C:3]([H:4])([H:18])[C:1](=[O:2])[C:15]([H:25])([H:26])[H:27])[O:14][H:24])[H:23])[H:22].[H:28][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tpi\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@@H](c1ccccc1)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21][C@@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].CC(=O)C[C@@H]([c:20]1[cH:21]cccc1)O>>[cH-:21]=cc=cc=[c:20]([C@H](CC(=O)C)O)[O:10]CC 10=20;20,21=21
5299

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@:6]([H:7])([C:3]([H:4])([H:18])[C:1](=[O:2])[C:15]([H:25])([H:26])[H:27])[O:14][H:24])[H:23])[H:22].[H:28][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tpi\t13\t2; 12\tpi\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@@H](c1ccccc1)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21][C@@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C CC[O-:10].CC(=O)C[C@@H]([c:20]1[cH:21][cH:22][cH:23]cc1)O>>[cH-:23]=cc=[c:20]([C@H](CC(=O)C)O)[O:10]CC.[cH:22]=[cH:21] 10=20;20,21=21,22;22,23=23
5299

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@:6]([H:7])([C:3]([H:4])([H:18])[C:1](=[O:2])[C:15]([H:25])([H:26])[H:27])[O:14][H:24])[H:23])[H:22].[H:28][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@@H](c1ccccc1)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21][C@@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1)[C@H](CC(=O)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(=O)C[C@@H](c1cc[c-:21]cc1)O 10=20;20,21=21
5299

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@:6]([H:7])([C:3]([H:4])([H:18])[C:1](=[O:2])[C:15]([H:25])([H:26])[H:27])[O:14][H:24])[H:23])[H:22].[H:28][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('25\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@@H](c1ccccc1)O)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21][C@@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11][C:22](=[O:23])[CH:21]([H:20])[C@@H](c1ccccc1)O.CC[O-]>>[H:20][H:10].CC[O-].[CH2+:11][C:22](=[CH:21][C@@H](c1ccccc1)O)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5299

---

[H:10021][c:10011]1[c:10012]([c:10013]([c:10008]([c:10009]([c:10010]1[H:10020])[H:10019])[C@:10006]([H:10007])([C:10003]([H:10004])([H:10018])[C:10001](=[O:10002])[C:10015]([H:10025])([H:10026])[H:10027])[O:10014][H:10024])[H:10023])[H:10022].[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@:6]([H:7])([C:3]([H:4])([H:18])[C:1](=[O:2])[C:15]([H:25])([H:26])[H:27])[O:14][H:24])[H:23])[H:22].[H:28][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@@H](c1ccccc1)O)[C:22](=[O:23])C.CC[O-:10].CC(=O)C[C@@H](c1ccccc1)O>>[H:20][O:10]CC.CC(=O)C[C@@H](c1ccccc1)O.C[C:22](=[CH:21][C@@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@@H](c1ccccc1)O)[C:22](=[O:23])C.CC[O-].C[C:11](=O)[CH2:10][C@@H](c1ccccc1)O>>[H:20][CH2:10][C@@H](c1ccccc1)O.CC[O-].C[C+:11]=O.C[C:22](=[CH:21][C@@H](c1ccccc1)O)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5301

---

[H:10][C:1](=[O:2])[C:3]([H:4])([H:8])[H:9].[H:11][C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:21][CH:20]=O>>[CH3-:21].CC[O:10][CH:20]=O 10=20;20,21=21
5302

---

[H:10][C:1](=[O:2])[C:3]([H:4])([H:8])[H:9].[H:11][C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].[CH3:10][CH2:11][O-]>>[H:20][CH3:10].[CH2:21]=[CH:22][O-:23].[CH2+:11][O-] 10,11=10,20;20,21=21,22;22,23=23
5302

---

[H:10][C:1](=[O:2])[C:3]([H:4])([H:8])[H:9].[H:11][C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].C[CH2:10][O-:11]>>[H:20][CH2:10]C.[CH2:21]=[CH:22][O-:23].[O:11] 10,11=10,20;20,21=21,22;22,23=23
5302

---

[H:10][C:1](=[O:2])[C:3]([H:4])([H:8])[H:9].[H:11][C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][CH2:21][CH:22]=[O:23]>>[H:20][H:10].[CH2:21]=[CH:22][O-:23].[CH2+:11]C[O-] 10,11=10,20;20,21=21,22;22,23=23
5302

---

[H:15][c:3]1[c:11]([c:10]([c:6]([c:5]([c:4]1[H:16])[H:17])[C:1](=[O:2])[H:20])[H:18])[H:19].[H:12][C:7](=[C:8]([H:14])[O-:9])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '19\tsigma\t11\t2; 3\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[CH:11][O-:12].c1ccc(cc1)[CH:20]=[O:21]>>c1ccc(cc1)[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)C=O.[CH2:10]=[CH:11][O-:12]>>[H:20][CH2:10][CH:11]=[O:12].[cH-:23]1[cH:22][c:21]cc(c1)C=O 10,11=10,20;12=11;20,21=21,22;22,23=23
5305

---

[H:15][c:3]1[c:11]([c:10]([c:6]([c:5]([c:4]1[H:16])[H:17])[C:1](=[O:2])[H:20])[H:18])[H:19].[H:12][C:7](=[C:8]([H:14])[O-:9])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '18\tsigma\t10\t2; 6\tsigma\t5\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[CH:11][O-:12].c1ccc(cc1)[CH:20]=[O:21]>>c1ccc(cc1)[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1C=O.[CH2:10]=[CH:11][O-:12]>>[H:20][CH2:10][CH:11]=[O:12].[cH-:23]1[cH]cc[c:21][c:22]1C=O 10,11=10,20;12=11;20,21=21,22;22,23=23
5305

---

[H:15][c:3]1[c:11]([c:10]([c:6]([c:5]([c:4]1[H:16])[H:17])[C:1](=[O:2])[H:20])[H:18])[H:19].[H:12][C:7](=[C:8]([H:14])[O-:9])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[CH:11][O-:12].c1ccc(cc1)[CH:20]=[O:21]>>c1ccc(cc1)[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C:C [CH2:10]=[CH:11][O-:12].c1[cH:20][cH:21]c(cc1)C=O>>[cH-:21]1[cH:20](cccc1C=O)[CH2:10][CH:11]=[O:12] 10,11=10,20;12=11;20,21=21
5305

---

[H:15][c:3]1[c:11]([c:10]([c:6]([c:5]([c:4]1[H:16])[H:17])[C:1](=[O:2])[H:20])[H:18])[H:19].[H:12][C:7](=[C:8]([H:14])[O-:9])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t15\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[CH:11][O-:12].c1ccc(cc1)[CH:20]=[O:21]>>c1ccc(cc1)[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][c:10]1ccc(cc1)[CH:20]=[O:21].C=C[O-]>>[H+:11].C=C[O-].c1cc2cc[c:10]1[CH:20]2[O-:21] 10,11=10,20;20,21=21
5305

---

[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tsigma\t10\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][C:20](=O)C.[CH2:10]=[CH:11][O-:12]>>[H-:21].C[C:20](=O)[CH2:10][CH:11]=[O:12] 10,11=10,20;12=11;20,21=21
5308

---

[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][C:10](=C)[O-].C[CH:20]=[O:21]>>[H+:11].C[CH:20]([C:10](=C)[O-])[O-:21] 10,11=10,20;20,21=21
5308

---

[H:22][c:4]1[c:11]([c:10]([c:9]([c:8]([c:5]1[H:23])[H:24])[C@:12]([H:13])([C:14]([H:27])([H:28])[C:15](=[O:16])[H:29])[O-:1])[H:25])[H:26].[H:19][C:3]([H:20])([H:21])[C:2]([H:17])([H:18])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tpi\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.c1ccc(cc1)[C@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](CC=O)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C CCO.c1c[cH:20][c:21](cc1)[C@H](CC=O)[O-:10]>>CCO.c1cc[c-:21][C@@H]([O:10][cH:20]c1)CC=O 10=20;20,21=21
5311

---

[H:22][c:4]1[c:11]([c:10]([c:9]([c:8]([c:5]1[H:23])[H:24])[C@:12]([H:13])([C:14]([H:27])([H:28])[C:15](=[O:16])[H:29])[O-:1])[H:25])[H:26].[H:19][C:3]([H:20])([H:21])[C:2]([H:17])([H:18])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t11\t2; 10\tpi\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.c1ccc(cc1)[C@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](CC=O)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[c:23]([cH:22]1)[C@H](CC=O)[O-:10].CCO>>[H:20][O:10][C@H]([c-:23]=cc=c[c:21]=[cH:22])CC=O.CCO 10=20;20,21=21,22;22,23=23
5311

---

[H:22][c:4]1[c:11]([c:10]([c:9]([c:8]([c:5]1[H:23])[H:24])[C@:12]([H:13])([C:14]([H:27])([H:28])[C:15](=[O:16])[H:29])[O-:1])[H:25])[H:26].[H:19][C:3]([H:20])([H:21])[C:2]([H:17])([H:18])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('4\tpi\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.c1ccc(cc1)[C@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](CC=O)c1ccccc1.CC[O-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O:21]CC.[cH:10]1[cH:11]cc(cc1)[C@H](CC=O)[O-]>>[H:20][cH:10]=cc=c(c=[cH+:11])[C@H](CC=O)[O-].CC[O-:21] 10,11=10,20;20,21=21
5311

---

[H:22][c:4]1[c:11]([c:10]([c:9]([c:8]([c:5]1[H:23])[H:24])[C@:12]([H:13])([C:14]([H:27])([H:28])[C:15](=[O:16])[H:29])[O-:1])[H:25])[H:26].[H:19][C:3]([H:20])([H:21])[C:2]([H:17])([H:18])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tsigma\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.c1ccc(cc1)[C@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](CC=O)c1ccccc1.CC[O-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O:21]CC.c1cc[c:10]([cH:11]c1)[C@H](CC=O)[O-]>>[H:20][c:10]1(cccc[cH+:11]1)[C@H](CC=O)[O-].CC[O-:21] 10,11=10,20;20,21=21
5311

---

[H:22][c:4]1[c:11]([c:10]([c:9]([c:8]([c:5]1[H:23])[H:24])[C@:12]([H:13])([C:14]([H:27])([H:28])[C:15](=[O:16])[H:29])[O-:1])[H:25])[H:26].[H:10019][C:10003]([H:10020])([H:10021])[C:10002]([H:10017])([H:10018])[O:10007][H:10006].[H:19][C:3]([H:20])([H:21])[C:2]([H:17])([H:18])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10006\tsigma\t10007\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCO.c1ccc(cc1)[C@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](CC=O)c1ccccc1.CCO.CC[O-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O:11]CC.[H:20][O:21]CC.c1ccc(cc1)[C@H](CC=O)[O-]>>[H:10][H:20].CC[O-:21].CC[O+:11].c1ccc(cc1)[C@H](CC=O)[O-] 10,11=10,20;20,21=21
5313

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@:6]([H:7])([C:3]([H:4])([H:17])[C:1](=[O:2])[H:18])[O:14][H:24])[H:23])[H:22].[H:25][C:15]([H:26])([H:27])[C:16]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](c1ccccc1)O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O CC[O-:10].c1ccc(cc1)[C@H:20](CC=O)[OH:21]>>CC[O:10][C@H:20](CC=O)c1ccccc1.[OH-:21] 10=20;20,21=21
5314

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@:6]([H:7])([C:3]([H:4])([H:17])[C:1](=[O:2])[H:18])[O:14][H:24])[H:23])[H:22].[H:25][C:15]([H:26])([H:27])[C:16]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](c1ccccc1)O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].c1cc[c:20](cc1)[C@H:21](CC=O)O>>CC[O:10][c:20]1ccccc1.C([C@@H-:21]O)C=O 10=20;20,21=21
5314

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@:6]([H:7])([C:3]([H:4])([H:17])[C:1](=[O:2])[H:18])[O:14][H:24])[H:23])[H:22].[H:25][C:15]([H:26])([H:27])[C:16]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](c1ccccc1)O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].c1c[cH:20][c:21](cc1)[C@H](CC=O)O>>CC[O:10][cH:20]=cc=cc=[c-:21][C@H](CC=O)O 10=20;20,21=21
5314

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@:6]([H:7])([C:3]([H:4])([H:17])[C:1](=[O:2])[H:18])[O:14][H:24])[H:23])[H:22].[H:25][C:15]([H:26])([H:27])[C:16]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](c1ccccc1)O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC[O-:10].c1ccc(cc1)[C@H:21](CC=O)[OH:20]>>CC[O:10][OH:20].c1ccc(cc1)[C@@H-:21]CC=O 10=20;20,21=21
5314

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@:6]([H:7])([C:3]([H:4])([H:17])[C:1](=[O:2])[H:18])[O:14][H:24])[H:23])[H:22].[H:25][C:15]([H:26])([H:27])[C:16]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t16\t2; 15\tsigma\t25\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](c1ccccc1)O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].c1ccc(cc1)[C@H](CC=O)O>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].c1ccc(cc1)[C@H](CC=O)O 10=20;20,21=21,22;22,23=23
5314

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@:6]([H:7])([C:3]([H:4])([H:17])[C:1](=[O:2])[H:18])[O:14][H:24])[H:23])[H:22].[H:25][C:15]([H:26])([H:27])[C:16]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tpi\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](c1ccccc1)O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](c1c[cH:11][cH:10]cc1)O.CC[O-]>>[H:20][cH:10]=cc=c(c=[cH+:11])[C@H]([CH:21]=[CH:22][O-:23])O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5314

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@:6]([H:7])([C:3]([H:4])([H:17])[C:1](=[O:2])[H:18])[O:14][H:24])[H:23])[H:22].[H:25][C:15]([H:26])([H:27])[C:16]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tpi\t12\t2; 13\tpi\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](c1ccccc1)O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
π_C-C > π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H]([c:13]1[cH:12][cH:11][cH:10]cc1)O.CC[O-]>>[H:20][cH:10]=cc=[c+:13][C@H]([CH:21]=[CH:22][O-:23])O.[cH:11]=[cH:12].CC[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5314

---

[H:22][c:4]1[c:11]([c:10]([c:9]([c:8]([c:5]1[H:23])[H:24])[C@@:12]([H:13])([C:14]([H:27])([H:28])[C:15](=[O:16])[H:29])[O-:1])[H:25])[H:26].[H:19][C:3]([H:20])([H:21])[C:2]([H:17])([H:18])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.c1ccc(cc1)[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@H](CC=O)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO.c1cc[c:20]([cH:21]c1)[C@@H](CC=O)[O-:10]>>CCO.[cH-:21]1cccc[c:20]12[C@H]([O:10]2)CC=O 10=20;20,21=21
5317

---

[H:22][c:4]1[c:11]([c:10]([c:9]([c:8]([c:5]1[H:23])[H:24])[C@@:12]([H:13])([C:14]([H:27])([H:28])[C:15](=[O:16])[H:29])[O-:1])[H:25])[H:26].[H:19][C:3]([H:20])([H:21])[C:2]([H:17])([H:18])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t4\t2; 11\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]CC.c1ccc(cc1)[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@H](CC=O)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)[C@@H](CC=O)[O-:10].CCO>>[H:20][O:10][C@H](CC=O)[c]1[cH-:23][cH:22][c:21]cc1.CCO 10=20;20,21=21,22;22,23=23
5317

---

[H:22][c:4]1[c:11]([c:10]([c:9]([c:8]([c:5]1[H:23])[H:24])[C@@:12]([H:13])([C:14]([H:27])([H:28])[C:15](=[O:16])[H:29])[O-:1])[H:25])[H:26].[H:19][C:3]([H:20])([H:21])[C:2]([H:17])([H:18])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tpi\t15\t2; 14\tsigma\t27\t2')
n_O > σ^*_H-O [H:20][O:21]CC.c1ccc(cc1)[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@H](CC=O)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]([CH:21]=[O:20])[C@H](c1ccccc1)[O-:10].CCO>>[H-:23].CCO.c1ccc(cc1)[C@H]2[CH:22]=[CH:21][O:20][O:10]2 10=20;20,21=21,22;22,23=23
5317

---

[H:22][c:4]1[c:11]([c:10]([c:9]([c:8]([c:5]1[H:23])[H:24])[C@@:12]([H:13])([C:14]([H:27])([H:28])[C:15](=[O:16])[H:29])[O-:1])[H:25])[H:26].[H:19][C:3]([H:20])([H:21])[C:2]([H:17])([H:18])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '23\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.c1ccc(cc1)[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@H](CC=O)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1cccc(c1)[C@@H](CC=O)[O-:10].CCO>>[H:20][O:10][C@H](CC=O)c1ccc[c-:21]c1.CCO 10=20;20,21=21
5317

---

[H:22][c:4]1[c:11]([c:10]([c:9]([c:8]([c:5]1[H:23])[H:24])[C@@:12]([H:13])([C:14]([H:27])([H:28])[C:15](=[O:16])[H:29])[O-:1])[H:25])[H:26].[H:19][C:3]([H:20])([H:21])[C:2]([H:17])([H:18])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.c1ccc(cc1)[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@H](CC=O)c1ccccc1.CC[O-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O:21]CC.c1[cH:11][cH:10]c(cc1)[C@@H](CC=O)[O-]>>[H:20][cH:10]1[cH+:11]cccc1[C@@H](CC=O)[O-].CC[O-:21] 10,11=10,20;20,21=21
5317

---

[H:22][c:4]1[c:11]([c:10]([c:9]([c:8]([c:5]1[H:23])[H:24])[C@@:12]([H:13])([C:14]([H:27])([H:28])[C:15](=[O:16])[H:29])[O-:1])[H:25])[H:26].[H:19][C:3]([H:20])([H:21])[C:2]([H:17])([H:18])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('16\tpi\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.c1ccc(cc1)[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@H](CC=O)c1ccccc1.CC[O-:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][O:21]CC.c1ccc(cc1)[C@@H](C[CH:11]=[O:10])[O-]>>[H:20][O:10][CH+:11]C[C@H](c1ccccc1)[O-].CC[O-:21] 10,11=10,20;20,21=21
5317

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@@:6]([H:7])([C:3]([H:4])([H:17])[C:1](=[O:2])[H:18])[O:14][H:24])[H:23])[H:22].[H:25][C:15]([H:26])([H:27])[C:16]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](c1ccccc1)O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].c1ccc(cc1)[C@@H]([CH2:21][CH:20]=O)O>>CC[O:10][CH:20]=O.[CH2-:21][C@H](c1ccccc1)O 10=20;20,21=21
5320

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@@:6]([H:7])([C:3]([H:4])([H:17])[C:1](=[O:2])[H:18])[O:14][H:24])[H:23])[H:22].[H:25][C:15]([H:26])([H:27])[C:16]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t8\t2; 6\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](c1ccccc1)O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-O CC[O-:10].c1c[cH:20][c:21](cc1)[C@@H:22](CC=O)[OH:23]>>CC[O:10][cH:20]=cc=cc=[c:21]=[C@H:22]CC=O.[OH-:23] 10=20;20,21=21,22;22,23=23
5320

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@@:6]([H:7])([C:3]([H:4])([H:17])[C:1](=[O:2])[H:18])[O:14][H:24])[H:23])[H:22].[H:25][C:15]([H:26])([H:27])[C:16]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](c1ccccc1)O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].c1cc[c:20](cc1)[C@@H:21](CC=O)O>>CC[O:10][c:20]1ccccc1.C([C@H-:21]O)C=O 10=20;20,21=21
5320

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@@:6]([H:7])([C:3]([H:4])([H:17])[C:1](=[O:2])[H:18])[O:14][H:24])[H:23])[H:22].[H:25][C:15]([H:26])([H:27])[C:16]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t10\t2; 11\tpi\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](c1ccccc1)O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)[C@@H](CC=O)O.CC[O-:10]>>[H:20][O:10]CC.[cH-:23]=cc(=c[c:21]=[cH:22])[C@@H](CC=O)O 10=20;20,21=21,22;22,23=23
5320

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@@:6]([H:7])([C:3]([H:4])([H:17])[C:1](=[O:2])[H:18])[O:14][H:24])[H:23])[H:22].[H:25][C:15]([H:26])([H:27])[C:16]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](c1ccccc1)O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1)[C@@H](CC=O)O.CC[O-:10]>>[H-:21].CC[O:10][c:20]1ccc(cc1)[C@@H](CC=O)O 10=20;20,21=21
5320

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@@:6]([H:7])([C:3]([H:4])([H:17])[C:1](=[O:2])[H:18])[O:14][H:24])[H:23])[H:22].[H:25][C:15]([H:26])([H:27])[C:16]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t16\t2; 15\tsigma\t25\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](c1ccccc1)O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].c1ccc(cc1)[C@@H](CC=O)O>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].c1ccc(cc1)[C@@H](CC=O)O 10=20;20,21=21,22;22,23=23
5320

---

[H:21][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:20])[H:19])[C@@:6]([H:7])([C:3]([H:4])([H:17])[C:1](=[O:2])[H:18])[O:14][H:24])[H:23])[H:22].[H:25][C:15]([H:26])([H:27])[C:16]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](c1ccccc1)O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@:11]([H:10])(c1ccccc1)O.CC[O-]>>[H:10][H:20].CC[O-].c1ccc(cc1)[C@@+:11]([CH:21]=[CH:22][O-:23])O 10,11=10,20;20,21=21,22;22,23=23
5320

---

[H:22][C:10](=[O:11])[C:9]([H:20])([H:21])[C@@:5]([H:8])([C:4]([H:17])([H:18])[H:19])[O-:1].[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t9\t2; 10\tpi\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)[O-:10].CCO>>[H:20][O:10][C@H](C)[CH:21]=[CH:22][O-:23].CCO 10=20;20,21=21,22;22,23=23
5323

---

[H:22][C:10](=[O:11])[C:9]([H:20])([H:21])[C@@:5]([H:8])([C:4]([H:17])([H:18])[H:19])[O-:1].[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '17\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@H](CC=O)[O-:10].CCO>>[H:20][O:10][C@H]([CH2-:21])CC=O.CCO 10=20;20,21=21
5323

---

[H:22][C:10](=[O:11])[C:9]([H:20])([H:21])[C@@:5]([H:8])([C:4]([H:17])([H:18])[H:19])[O-:1].[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@H]([CH2:11][CH:10]=O)[O-]>>[H:20][CH:10]=O.CC[O-:21].C[C@H]([CH2+:11])[O-] 10,11=10,20;20,21=21
5323

---

[H:22][C:10](=[O:11])[C:9]([H:20])([H:21])[C@@:5]([H:8])([C:4]([H:17])([H:18])[H:19])[O-:1].[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](CC=[O:10])[O-]>>[H:20][O+:10]=CC[C@@H](C)[O-].CC[O-:21] 10=20;20,21=21
5323

---

[H:22][C:10](=[O:11])[C:9]([H:20])([H:21])[C@@:5]([H:8])([C:4]([H:17])([H:18])[H:19])[O-:1].[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('20\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C=O)[C@@H](C)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C[C@H]([CH+:11]C=O)[O-] 10,11=10,20;20,21=21
5323

---

[H:13][C:1](=[O:2])[C:3]([H:4])([H:12])[C@@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[O:9][H:17].[H:18][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][C:20](=O)C[C@@H](C)O.CC[O-:10]>>[H-:21].CC[O:10][C:20](=O)C[C@@H](C)O 10=20;20,21=21
5326

---

[H:22][C:10](=[O:11])[C:9]([H:20])([H:21])[C@:5]([H:8])([C:4]([H:17])([H:18])[H:19])[O-:1].[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](C)CC=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.[CH3:21][C@@H:20](CC=O)[O-:10]>>[CH3-:21].CCO.C(C=O)[C@@H:20]=[O:10] 10=20;20,21=21
5329

---

[H:22][C:10](=[O:11])[C:9]([H:20])([H:21])[C@:5]([H:8])([C:4]([H:17])([H:18])[H:19])[O-:1].[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](C)CC=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C=O)[C@H](C)[O-:10].CCO>>[H:20][O:10][C@@H](C)[CH-:21]C=O.CCO 10=20;20,21=21
5329

---

[H:13][C:1](=[O:2])[C:3]([H:4])([H:12])[C@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[O:9][H:17].[H:18][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 6\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](C=O)[C@H:22]([CH3:23])O.CC[O-:10]>>[H:20][O:10]CC.[CH3-:23].[CH:21](=[C@@H:22]O)C=O 10=20;20,21=21,22;22,23=23
5332

---

[H:10010][C:10007](=[C:10008]([C:10003]([H:10004])([H:10005])[H:10006])[O-:10009])[H:10011].[H:10][C:7](=[C:8]([C:3]([H:4])([H:5])[H:6])[O-:9])[H:11].[H:12][C:1](=[O:2])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10010\tsigma\t10007\t2; 10008\tsigma\t10003\t2')
n_O > π_C=C > π^*_C=O CC(=C)[O-].C[C:11](=[CH2:10])[O-:12].[CH2:20]=[O:21]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][CH2:20][O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[C:22]([CH3:23])[O-].C[C:11](=[CH2:10])[O-:12].C=O>>[H:20][CH2:10][C:11](=[O:12])C.[CH3-:23].C=O.[CH:21]#[C:22][O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
5339

---

[H:16][C:4]([H:17])([H:18])[C:5](=[O:8])[C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:1].[H:13][C:3]([H:14])([H:15])[C:2]([H:11])([H:12])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)CC[O-:10]>>[H:20][O:10]CCC(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21]O.CC(=O)CC[O-:10]>>CC(=O)CC[O:10][CH3:20].[CH2-:21]O 10=20;20,21=21
5341

---

[H:16][C:4]([H:17])([H:18])[C:5](=[O:8])[C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:1].[H:13][C:3]([H:14])([H:15])[C:2]([H:11])([H:12])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)CC[O-:10]>>[H:20][O:10]CCC(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.CC(=O)[CH2:21][CH2:20][O-:10]>>CCO.CC(=O)[CH2-:21].[CH2:20]=[O:10] 10=20;20,21=21
5341

---

[H:16][C:4]([H:17])([H:18])[C:5](=[O:8])[C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:1].[H:13][C:3]([H:14])([H:15])[C:2]([H:11])([H:12])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('21\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)CC[O-:10]>>[H:20][O:10]CCC(=O)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](CC(=O)C)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].CC(=O)C[CH+:11][O-] 10,11=10,20;20,21=21
5341

---

[H:15][C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:6]([H:12])([H:13])[O:7][H:14].[H:18][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CO)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]CO)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:21][C:20](=O)CCO>>[CH3-:21].CC[O:10][C:20](=O)CCO 10=20;20,21=21
5344

---

[H:15][C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:6]([H:12])([H:13])[O:7][H:14].[H:18][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CO)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]CO)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C)[O-:10].CC(=O)CCO>>[H-:21].C[CH:20]=[O:10].CC(=O)CCO 10=20;20,21=21
5344

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[O:6][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:18][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.C[CH2:11][O-:10]>>[H:20][O-:10].C[CH2+:11].CCO[C:22](=[CH2:21])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5347

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[O:6][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:18][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]CO[C:22](=[O:23])[CH2:21][H:20].CC[O-]>>[H:20][H:10].CC[O-].[CH2:21]=[C:22]([O-:23])OC[CH2+:11] 10,11=10,20;20,21=21,22;22,23=23
5347

---

[H:22][c:6]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:23])[H:24])[C:1](=[O:2])[H:27])[H:25])[H:26].[H:20][C:7](=[C:8]([O-:9])[O:5][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '11\tpi\t10\t2; 6\tpi\t14\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH:20]=[O:21]>>CCO[C:11](=[O:12])[CH2:10][CH:20](c1ccccc1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C > π^*_C-C CCO[C:11](=[CH2:10])[O-:12].[cH:22]1[cH:23]cc([cH:20][cH:21]1)C=O>>[cH-:23]=cc(=[cH:20][CH2:10][C:11](=[O:12])OCC)C=O.[cH:22]=[cH:21] 10,11=10,20;12=11;20,21=21,22;22,23=23
5350

---

[H:22][c:6]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:23])[H:24])[C:1](=[O:2])[H:27])[H:25])[H:26].[H:20][C:7](=[C:8]([O-:9])[O:5][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10\tsigma\t6\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH:20]=[O:21]>>CCO[C:11](=[O:12])[CH2:10][CH:20](c1ccccc1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C:C CCO[C:11](=[CH2:10])[O-:12].[cH:21]1ccc(c[cH:20]1)C=O>>CCO[C:11](=[O:12])[CH2:10][cH:20]1[cH-:21]ccc(c1)C=O 10,11=10,20;12=11;20,21=21
5350

---

[H:22][c:6]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:23])[H:24])[C:1](=[O:2])[H:27])[H:25])[H:26].[H:20][C:7](=[C:8]([O-:9])[O:5][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '24\tsigma\t11\t2; 12\tsigma\t1\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH:20]=[O:21]>>CCO[C:11](=[O:12])[CH2:10][CH:20](c1ccccc1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[CH:23]=O.CCO[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])OCC.[CH-:23]=O.c1cc[c:22][c:21]c1 10,11=10,20;12=11;20,21=21,22;22,23=23
5350

---

[H:22][c:6]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:23])[H:24])[C:1](=[O:2])[H:27])[H:25])[H:26].[H:10020][C:10007](=[C:10008]([O-:10009])[O:10005][C:10004]([H:10018])([H:10019])[C:10003]([H:10015])([H:10016])[H:10017])[H:10021].[H:20][C:7](=[C:8]([O-:9])[O:5][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10007\tsigma\t10020\t2')
n_O > π_C=C > π^*_C=O CCOC(=C)[O-].CCO[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH:20]=[O:21]>>CCOC(=C)[O-].CCO[C:11](=[O:12])[CH2:10][CH:20](c1ccccc1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20]=C([O-])OCC.CCO[C:11](=[CH2:10])[O-:12].c1ccc(cc1)C=O>>[H-:21].CCO[C:11](=[O:12])[CH2:10][CH:20]=C([O-])OCC.c1ccc(cc1)C=O 10,11=10,20;12=11;20,21=21
5351

---

[H:22][c:6]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:23])[H:24])[C:1](=[O:2])[H:27])[H:25])[H:26].[H:10020][C:10007](=[C:10008]([O-:10009])[O:10005][C:10004]([H:10018])([H:10019])[C:10003]([H:10015])([H:10016])[H:10017])[H:10021].[H:20][C:7](=[C:8]([O-:9])[O:5][C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tpi\t10007\t2')
n_O > π_C=C > π^*_C=O CCOC(=C)[O-].CCO[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH:20]=[O:21]>>CCOC(=C)[O-].CCO[C:11](=[O:12])[CH2:10][CH:20](c1ccccc1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C CCO[C:20](=[CH2:21])[O-].CCO[C:11](=[CH2:10])[O-:12].c1ccc(cc1)C=O>>CCO[C:11](=[O:12])[CH2:10][C:20]([CH2-:21])([O-])OCC.c1ccc(cc1)C=O 10,11=10,20;12=11;20,21=21
5351

---

[H:34][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:33])[H:32])[C@@:12]([H:13])([C:11]([H:30])([H:31])[C:9](=[O:10])[O:8][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[O-:1])[H:36])[H:35].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t25\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCOC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)OCC)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]COC(=O)C[C@H](c1ccccc1)[O-:10].CCO>>[H-:21].CCO.c1ccc(cc1)[C@H]2CC(=O)OC[CH2:20][O:10]2 10=20;20,21=21
5353

---

[H:34][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:33])[H:32])[C@@:12]([H:13])([C:11]([H:30])([H:31])[C:9](=[O:10])[O:8][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[O-:1])[H:36])[H:35].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCOC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)OCC)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_O-C CCO.C[CH2:21][O:20]C(=O)C[C@H](c1ccccc1)[O-:10]>>C[CH2-:21].CCO.c1ccc(cc1)[C@H]2CC(=O)[O:20][O:10]2 10=20;20,21=21
5353

---

[H:34][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:33])[H:32])[C@@:12]([H:13])([C:11]([H:30])([H:31])[C:9](=[O:10])[O:8][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[O-:1])[H:36])[H:35].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '30\tsigma\t11\t2; 9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCOC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)OCC)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]([C@H](c1ccccc1)[O-:10])[C:22](=O)[O:23]CC.CCO>>[H:20][O:10][C@H]([CH:21]=[C:22]=O)c1ccccc1.CCO.CC[O-:23] 10=20;20,21=21,22;22,23=23
5353

---

[H:34][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:33])[H:32])[C@@:12]([H:13])([C:11]([H:30])([H:31])[C:9](=[O:10])[O:8][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[O-:1])[H:36])[H:35].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '30\tsigma\t11\t2; 9\tpi\t10\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCOC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)OCC)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@H](c1ccccc1)[O-:10])[C:22](=[O:23])OCC.CCO>>[H:20][O:10][C@H]([CH:21]=[C:22]([O-:23])OCC)c1ccccc1.CCO 10=20;20,21=21,22;22,23=23
5353

---

[H:34][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:33])[H:32])[C@@:12]([H:13])([C:11]([H:30])([H:31])[C:9](=[O:10])[O:8][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[O-:1])[H:36])[H:35].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCOC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)OCC)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.CCOC(=O)[CH2:20][C@H:21](c1ccccc1)[O-:10]>>CCO.CCOC(=O)[CH2:20][O:10][C@@H-:21]c1ccccc1 10=20;20,21=21
5353

---

[H:34][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:33])[H:32])[C@@:12]([H:13])([C:11]([H:30])([H:31])[C:9](=[O:10])[O:8][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[O-:1])[H:36])[H:35].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tpi\t14\t2; 12\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCOC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)OCC)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C CCO.CCOC(=O)[CH2:23][C@H:22]([c:21]1[cH:20]cccc1)[O-:10]>>CCO.CCOC(=O)[CH2-:23].c1cc[c:21]=[C@H:22][O:10][cH:20]c1 10=20;20,21=21,22;22,23=23
5353

---

[H:34][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:33])[H:32])[C@@:12]([H:13])([C:11]([H:30])([H:31])[C:9](=[O:10])[O:8][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[O-:1])[H:36])[H:35].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tpi\t15\t2; 14\tpi\t19\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCOC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)OCC)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CCO.CCOC(=O)C[C@H]([c:22]1[cH:23]cc[cH:20][cH:21]1)[O-:10]>>[cH-:23]=cc=[cH:20][O:10][C@@H]([c:22]=[cH:21])CC(=O)OCC.CCO 10=20;20,21=21,22;22,23=23
5353

---

[H:34][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:33])[H:32])[C@@:12]([H:13])([C:11]([H:30])([H:31])[C:9](=[O:10])[O:8][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[O-:1])[H:36])[H:35].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '33\tsigma\t16\t2; 15\tsigma\t32\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCOC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)OCC)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][c:21]1cccc([c:22]1[H:23])[C@@H](CC(=O)OCC)[O-:10].CCO>>[H-:23].[H:20][O:10][C@H](CC(=O)OCC)c1ccc[c:21][c:22]1.CCO 10=20;20,21=21,22;22,23=23
5353

---

[H:34][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:33])[H:32])[C@@:12]([H:13])([C:11]([H:30])([H:31])[C:9](=[O:10])[O:8][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[O-:1])[H:36])[H:35].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCOC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)OCC)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O.CCOC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)OCC)c1ccccc1.C[CH-:21]O 10=20;20,21=21
5353

---

[H:34][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:33])[H:32])[C@@:12]([H:13])([C:11]([H:30])([H:31])[C:9](=[O:10])[O:8][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[O-:1])[H:36])[H:35].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCOC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)OCC)c1ccccc1.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CCO[C:10](=O)[CH2:11][C@H](c1ccccc1)[O-]>>[H:20][C:10](=O)OCC.CC[O-:21].[CH2+:11][C@H](c1ccccc1)[O-] 10,11=10,20;20,21=21
5353

---

[H:34][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:33])[H:32])[C@@:12]([H:13])([C:11]([H:30])([H:31])[C:9](=[O:10])[O:8][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[O-:1])[H:36])[H:35].[H:10022][C:10003]([H:10023])([H:10024])[C:10002]([H:10020])([H:10021])[O:10007][H:10006].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10002\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCO.CCOC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)OCC)c1ccccc1.CCO.CC[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]CC.C[CH2:11][OH:10].CCOC(=O)C[C@H](c1ccccc1)[O-]>>[H:20][OH:10].C[CH2+:11].CC[O-:21].CCOC(=O)C[C@H](c1ccccc1)[O-] 10,11=10,20;20,21=21
5355

---

[H:23][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:22])[H:21])[C@@:6]([H:7])([C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[H:31])[O:14][H:26])[H:25])[H:24].[H:32][C:18]([H:33])([H:34])[C:19]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t6\t2; 3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@H](c1ccccc1)O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21][C@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]([CH2:22][C:23](=O)OCC)(c1ccccc1)O.CC[O-:10]>>[H:20][O:10]CC.CCO[C-:23]=O.[CH2:22]=[C@:21](c1ccccc1)O 10=20;20,21=21,22;22,23=23
5356

---

[H:23][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:22])[H:21])[C@@:6]([H:7])([C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[H:31])[O:14][H:26])[H:25])[H:24].[H:32][C:18]([H:33])([H:34])[C:19]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t13\t2; 8\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@H](c1ccccc1)O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21][C@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[C@@H:23](CC(=O)OCC)O.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)C[C@H-:23]O.c1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
5356

---

[H:23][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:22])[H:21])[C@@:6]([H:7])([C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[H:31])[O:14][H:26])[H:25])[H:24].[H:32][C:18]([H:33])([H:34])[C:19]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tpi\t9\t2; 8\tpi\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@H](c1ccccc1)O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21][C@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C CC[O-:10].CCOC(=O)C[C@H]([c:22]1[cH:23]cc[cH:20][cH:21]1)O>>[cH-:23]=cc=[cH:20][O:10]CC.[cH:21]=[c:22][C@@H](CC(=O)OCC)O 10=20;20,21=21,22;22,23=23
5356

---

[H:23][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:22])[H:21])[C@@:6]([H:7])([C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[H:31])[O:14][H:26])[H:25])[H:24].[H:32][C:18]([H:33])([H:34])[C:19]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tsigma\t10\t2; 11\tpi\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@H](c1ccccc1)O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21][C@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)[C@@H](CC(=O)OCC)O.CC[O-:10]>>[H:20][O:10]CC.[cH-:23]=cc(=c[c:21]=[cH:22])[C@@H](CC(=O)OCC)O 10=20;20,21=21,22;22,23=23
5356

---

[H:23][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:22])[H:21])[C@@:6]([H:7])([C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[H:31])[O:14][H:26])[H:25])[H:24].[H:32][C:18]([H:33])([H:34])[C:19]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@H](c1ccccc1)O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21][C@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O CC[O-:10].CC[O:21][C:20](=O)C[C@H](c1ccccc1)O>>CC[O-:21].CC[O:10][C:20](=O)C[C@H](c1ccccc1)O 10=20;20,21=21
5356

---

[H:23][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:22])[H:21])[C@@:6]([H:7])([C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[H:31])[O:14][H:26])[H:25])[H:24].[H:32][C:18]([H:33])([H:34])[C:19]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t17\t2; 16\tsigma\t27\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@H](c1ccccc1)O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21][C@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])OC(=O)C[C@H](c1ccccc1)O.CC[O-:10]>>[H-:23].[H:20][O:10]CC.[CH2:21]=[CH:22]OC(=O)C[C@H](c1ccccc1)O 10=20;20,21=21,22;22,23=23
5356

---

[H:23][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:22])[H:21])[C@@:6]([H:7])([C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[H:31])[O:14][H:26])[H:25])[H:24].[H:32][C:18]([H:33])([H:34])[C:19]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '26\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@H](c1ccccc1)O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21][C@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O [H:20][O:21][C@H](CC(=O)OCC)c1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)C[C@H](c1ccccc1)[O-:21] 10=20;20,21=21
5356

---

[H:23][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:22])[H:21])[C@@:6]([H:7])([C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[H:31])[O:14][H:26])[H:25])[H:24].[H:32][C:18]([H:33])([H:34])[C:19]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@H](c1ccccc1)O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21][C@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])OCC)[C@:10]([H:11])(c1ccccc1)O.CC[O-]>>[H+:11].[H:20][C@@:10]([CH:21]=[C:22]([O-:23])OCC)(c1ccccc1)O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5356

---

[H:34][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:33])[H:32])[C@:12]([H:13])([C:11]([H:30])([H:31])[C:9](=[O:10])[O:8][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[O-:1])[H:36])[H:35].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '7\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCOC(=O)C[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@@H](CC(=O)OCC)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_O-C C[CH2:21][OH:20].CCOC(=O)C[C@@H](c1ccccc1)[O-:10]>>C[CH2-:21].CCOC(=O)C[C@@H](c1ccccc1)[O:10][OH:20] 10=20;20,21=21
5359

---

[H:34][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:33])[H:32])[C@:12]([H:13])([C:11]([H:30])([H:31])[C:9](=[O:10])[O:8][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[O-:1])[H:36])[H:35].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCOC(=O)C[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@@H](CC(=O)OCC)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_O-C CCO.CC[O:20][C:21](=O)C[C@@H](c1ccccc1)[O-:10]>>CCO.CC[O:20][O:10][C@@H](C[C-:21]=O)c1ccccc1 10=20;20,21=21
5359

---

[H:34][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:33])[H:32])[C@:12]([H:13])([C:11]([H:30])([H:31])[C:9](=[O:10])[O:8][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[O-:1])[H:36])[H:35].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '30\tsigma\t11\t2; 9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCOC(=O)C[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@@H](CC(=O)OCC)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]([C@@H](c1ccccc1)[O-:10])[C:22](=O)[O:23]CC.CCO>>[H:20][O:10][C@@H]([CH:21]=[C:22]=O)c1ccccc1.CCO.CC[O-:23] 10=20;20,21=21,22;22,23=23
5359

---

[H:34][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:33])[H:32])[C@:12]([H:13])([C:11]([H:30])([H:31])[C:9](=[O:10])[O:8][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[O-:1])[H:36])[H:35].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tpi\t14\t2; 12\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCOC(=O)C[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@@H](CC(=O)OCC)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C CCO.CCOC(=O)[CH2:23][C@@H:22]([c:21]1[cH:20]cccc1)[O-:10]>>CCO.CCOC(=O)[CH2-:23].c1cc[c:21]=[C@@H:22][O:10][cH:20]c1 10=20;20,21=21,22;22,23=23
5359

---

[H:34][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:33])[H:32])[C@:12]([H:13])([C:11]([H:30])([H:31])[C:9](=[O:10])[O:8][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[O-:1])[H:36])[H:35].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCOC(=O)C[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@@H](CC(=O)OCC)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO.CCOC(=O)C[C@@H](c1[cH:20][cH:21]ccc1)[O-:10]>>CCO.CCOC(=O)C[C@H]1c2ccc[cH-:21][cH:20]2[O:10]1 10=20;20,21=21
5359

---

[H:34][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:33])[H:32])[C@:12]([H:13])([C:11]([H:30])([H:31])[C:9](=[O:10])[O:8][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[O-:1])[H:36])[H:35].[H:22][C:3]([H:23])([H:24])[C:2]([H:20])([H:21])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCOC(=O)C[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@@H](CC(=O)OCC)c1ccccc1.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]CC.CC[O:10]C(=O)C[C@@H](c1ccccc1)[O-]>>[H:20][O+:10](CC)C(=O)C[C@@H](c1ccccc1)[O-].CC[O-:21] 10=20;20,21=21
5359

---

[H:23][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:22])[H:21])[C@:6]([H:7])([C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[H:31])[O:14][H:26])[H:25])[H:24].[H:32][C:18]([H:33])([H:34])[C:19]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@@H](c1ccccc1)O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21][C@@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]([C@@H](c1ccccc1)O)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[CH-:21][C@@H](c1ccccc1)O 10=20;20,21=21
5362

---

[H:23][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:22])[H:21])[C@:6]([H:7])([C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[H:31])[O:14][H:26])[H:25])[H:24].[H:32][C:18]([H:33])([H:34])[C:19]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@@H](c1ccccc1)O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21][C@@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CCOC(=O)C[C@@H:21]([c:20]1ccccc1)O>>CC[O:10][c:20]1ccccc1.CCOC(=O)C[C@@H-:21]O 10=20;20,21=21
5362

---

[H:23][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:22])[H:21])[C@:6]([H:7])([C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[H:31])[O:14][H:26])[H:25])[H:24].[H:32][C:18]([H:33])([H:34])[C:19]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t17\t2; 16\tsigma\t27\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@@H](c1ccccc1)O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21][C@@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])OC(=O)C[C@@H](c1ccccc1)O.CC[O-:10]>>[H-:23].[H:20][O:10]CC.[CH2:21]=[CH:22]OC(=O)C[C@@H](c1ccccc1)O 10=20;20,21=21,22;22,23=23
5362

---

[H:23][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:22])[H:21])[C@:6]([H:7])([C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[H:31])[O:14][H:26])[H:25])[H:24].[H:32][C:18]([H:33])([H:34])[C:19]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t35\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@@H](c1ccccc1)O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21][C@@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C)[O-:10].CCOC(=O)C[C@@H](c1ccccc1)O>>[H-:21].CCOC(=O)C[C@@H](c1ccccc1)O.C[CH:20]=[O:10] 10=20;20,21=21
5362

---

[H:23][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:22])[H:21])[C@:6]([H:7])([C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[H:31])[O:14][H:26])[H:25])[H:24].[H:32][C:18]([H:33])([H:34])[C:19]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@@H](c1ccccc1)O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21][C@@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][c:21]1cccc(c1)[C@H](CC(=O)OCC)O.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)C[C@@H](c1ccc[c-:21]c1)O 10=20;20,21=21
5362

---

[H:23][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:22])[H:21])[C@:6]([H:7])([C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[H:31])[O:14][H:26])[H:25])[H:24].[H:32][C:18]([H:33])([H:34])[C:19]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@@H](c1ccccc1)O)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21][C@@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@@H](c1cc[cH:10][cH:11]c1)O)[C:22](=[O:23])OCC.CC[O-]>>[H:20][cH:10]1ccc(c[cH+:11]1)[C@H]([CH:21]=[C:22]([O-:23])OCC)O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5362

---

[H:4][C:3]([H:13])([H:14])[C:1](=[O:2])[C:6]([H:15])([H:16])[C:7]([H:17])([H:18])[C:8](=[O:9])[C:10]([H:19])([H:20])[H:21].[H:22][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCC(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)CC[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](CC(=O)C)C(=O)C.CC[O-:10]>>[H-:21].CC[O:10][CH:20](CC(=O)C)C(=O)C 10=20;20,21=21
5365

---

[H:4][C:3]([H:13])([H:14])[C:1](=[O:2])[C:6]([H:15])([H:16])[C:7]([H:17])([H:18])[C:8](=[O:9])[C:10]([H:19])([H:20])[H:21].[H:22][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tpi\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCC(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)CC[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
π_C=O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C:10](=[O:11])C.CC[O-]>>[H:20][C:10](C)(CC[C:22](=[CH2:21])[O-:23])[O+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5365

---

[H:16][C:7](=[C:8]([C:5]([H:14])([H:15])[C:4]([H:12])([H:13])[C:1](=[O:2])[C:3]([H:6])([H:10])[H:11])[O-:9])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CC[C:11](=[CH2:10])[O-:12]>>C[C:20]1(CC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
σ_O-C > π^*_C=O C[C:20](=[O:21])CC[C:11](=C)[O-:10]>>C[C:20](CC[C+:11]=C)([O-:21])[O-:10] 10,11=10,20;20,21=21
5368

---

[H:16][C:7](=[C:8]([C:5]([H:14])([H:15])[C:4]([H:12])([H:13])[C:1](=[O:2])[C:3]([H:6])([H:10])[H:11])[O-:9])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CC[C:11](=[CH2:10])[O-:12]>>C[C:20]1(CC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][C:20](=[O:21])CCC(=C)[O-]>>[H:10][C:20]([CH2+:11])(CCC(=C)[O-])[O-:21] 10,11=10,20;20,21=21
5368

---

[H:10016][C:10007](=[C:10008]([C:10005]([H:10014])([H:10015])[C:10004]([H:10012])([H:10013])[C:10001](=[O:10002])[C:10003]([H:10006])([H:10010])[H:10011])[O-:10009])[H:10017].[H:16][C:7](=[C:8]([C:5]([H:14])([H:15])[C:4]([H:12])([H:13])[C:1](=[O:2])[C:3]([H:6])([H:10])[H:11])[O-:9])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10016\tsigma\t10007\t2; 10008\tsigma\t10005\t2')
n_O > π_C=C > π^*_C=O CC(=O)CCC(=C)[O-].C[C:20](=[O:21])CC[C:11](=[CH2:10])[O-:12]>>CC(=O)CCC(=C)[O-].C[C:20]1(CC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[C:22]([CH2:23]CC(=O)C)[O-].CC(=O)CC[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])CCC(=O)C.CC(=O)C[CH2-:23].[CH:21]#[C:22][O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
5369

---

[H:23][C:9]1([C:10](=[O:11])[C:12]([C@:5]([C:8]1([H:21])[H:22])([C:4]([H:18])([H:19])[H:20])[O-:1])([H:25])[H:26])[H:24].[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '23\tsigma\t9\t2; 8\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]1(CCC(=O)C1)[O-:10]>>[H:20][O:10][C@@]1(CCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@@:23](CC1=O)(C)[O-:10].CCO>>[H:20][O:10][C@@-:23](C)CC(=O)[CH:21]=[CH2:22].CCO 10=20;20,21=21,22;22,23=23
5371

---

[H:23][C:9]1([C:10](=[O:11])[C:12]([C@:5]([C:8]1([H:21])[H:22])([C:4]([H:18])([H:19])[H:20])[O-:1])([H:25])[H:26])[H:24].[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]1(CCC(=O)C1)[O-:10]>>[H:20][O:10][C@@]1(CCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C@]1([CH2:20][CH2:21]C(=O)C1)[O-:10]>>CCO.C[C@@]1([CH2:20][O:10]1)CC(=O)[CH2-:21] 10=20;20,21=21
5371

---

[H:14][C:6]1([C:1](=[O:2])[C:3]([C@:8]([C:7]1([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21])([H:4])[H:13])[H:15].[H:22][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(CC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].C[C@]1([CH2:23][CH2:22][C:21](=[O:20])C1)O>>CC[O:10][O:20][C:21](=[CH2:22])C[C@@](C)([CH2-:23])O 10=20;20,21=21,22;22,23=23
5374

---

[H:14][C:6]1([C:1](=[O:2])[C:3]([C@:8]([C:7]1([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21])([H:4])[H:13])[H:15].[H:22][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t10\t2; 8\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(CC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@@:22]1(CCC(=O)[CH2:23]1)C.CC[O-:10]>>[H:20][O:10]CC.C[C@@:22](=[O:21])CCC(=O)[CH2-:23] 10=20;20,21=21,22;22,23=23
5374

---

[H:14][C:6]1([C:1](=[O:2])[C:3]([C@:8]([C:7]1([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21])([H:4])[H:13])[H:15].[H:22][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(CC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O:20][C@@]1(CCC(=O)C1)C.CC[O-:10]>>[H-:21].CC[O:10][O:20][C@@]1(CCC(=O)C1)C 10=20;20,21=21
5374

---

[H:14][C:6]1([C:1](=[O:2])[C:3]([C@:8]([C:7]1([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21])([H:4])[H:13])[H:15].[H:22][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(CC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][CH2:21][O-:10].C[C@]1(CCC(=O)C1)O>>C[C@]1(CCC(=O)C1)O.[CH3:20][O:10][CH2-:21] 10=20;20,21=21
5374

---

[H:23][C:9]1([C:10](=[O:11])[C:12]([C@@:5]([C:8]1([H:21])[H:22])([C:4]([H:18])([H:19])[H:20])[O-:1])([H:25])[H:26])[H:24].[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tsigma\t4\t2; 5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]1(CCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]1([CH2:23]CC(=O)C1)[O-:10].CCO>>[H:20][O:10][C@:22](=[CH2:21])CC(=O)C[CH2-:23].CCO 10=20;20,21=21,22;22,23=23
5377

---

[H:23][C:9]1([C:10](=[O:11])[C:12]([C@@:5]([C:8]1([H:21])[H:22])([C:4]([H:18])([H:19])[H:20])[O-:1])([H:25])[H:26])[H:24].[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tpi\t10\t2; 9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]1(CCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO.C[C@@]1([CH2:23][CH2:22][C:21](=[O:20])C1)[O-:10]>>CCO.C[C@@]1(C[C:21](=[CH2:22])[O:20][O:10]1)[CH2-:23] 10=20;20,21=21,22;22,23=23
5377

---

[H:23][C:9]1([C:10](=[O:11])[C:12]([C@@:5]([C:8]1([H:21])[H:22])([C:4]([H:18])([H:19])[H:20])[O-:1])([H:25])[H:26])[H:24].[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t12\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]1(CCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[C:22](=O)[CH2:23]C[C@]1(C)[O-:10].CCO>>[H:20][O:10][C@@](C)(C[CH2-:23])[CH:21]=[C:22]=O.CCO 10=20;20,21=21,22;22,23=23
5377

---

[H:23][C:9]1([C:10](=[O:11])[C:12]([C@@:5]([C:8]1([H:21])[H:22])([C:4]([H:18])([H:19])[H:20])[O-:1])([H:25])[H:26])[H:24].[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t12\t2; 10\tpi\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]1(CCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@]1(C)[O-:10].CCO>>[H:20][O:10][C@]1(CC[C:22](=[CH:21]1)[O-:23])C.CCO 10=20;20,21=21,22;22,23=23
5377

---

[H:14][C:6]1([C:1](=[O:2])[C:3]([C@@:8]([C:7]1([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21])([H:4])[H:13])[H:15].[H:22][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(CC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@]1(C[CH2:20][C:21](=O)C1)O>>CC[O:10][CH2:20]C[C@@](C)(C[C-:21]=O)O 10=20;20,21=21
5380

---

[H:14][C:6]1([C:1](=[O:2])[C:3]([C@@:8]([C:7]1([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21])([H:4])[H:13])[H:15].[H:22][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(CC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C@@]1([CH2:21][CH2:20]C(=O)C1)O>>CC[O:10][CH2:20]C(=O)C[C@](C)([CH2-:21])O 10=20;20,21=21
5380

---

[H:14][C:6]1([C:1](=[O:2])[C:3]([C@@:8]([C:7]1([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21])([H:4])[H:13])[H:15].[H:22][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(CC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])C[CH2:11][C@:10]1(C)O.CC[O-]>>[H:20][C@@:10](C)([CH:21]=[C:22](C[CH2+:11])[O-:23])O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5380

---

[H:14][C:6]1([C:1](=[O:2])[C:3]([C@@:8]([C:7]1([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21])([H:4])[H:13])[H:15].[H:22][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(CC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@:11]1(C)[OH:10].CC[O-]>>[H:20][OH:10].CC[O-].C[C@@+:11]1CC[C:22](=[CH:21]1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5380

---

[H:14][C:6]1([C:1](=[O:2])[C:3]([C@@:8]([C:7]1([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21])([H:4])[H:13])[H:15].[H:22][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('25\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(CC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@]1(C)O.[H:10][CH:11](C)[O-]>>[H:20][H:10].C[CH+:11][O-].C[C@@]1(CC[C:22](=[CH:21]1)[O-:23])O 10,11=10,20;20,21=21,22;22,23=23
5380

---

[H:4][C:3]([H:14])([H:15])[C:1](=[O:2])[C:6]([H:16])([H:17])[C:7]([H:18])([H:19])[C:8]([H:20])([H:21])[C:9](=[O:10])[C:11]([H:22])([H:23])[H:24].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCCC(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)CCC[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[CH2:11][CH2:10]CC(=O)C.CC[O-]>>[H:20][CH2:10]CC(=O)C.CC[O-].[CH2:21]=[C:22]([CH2+:11])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5383

---

[H:4][C:3]([H:14])([H:15])[C:1](=[O:2])[C:6]([H:16])([H:17])[C:7]([H:18])([H:19])[C:8]([H:20])([H:21])[C:9](=[O:10])[C:11]([H:22])([H:23])[H:24].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tpi\t9\t2; 8\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCCC(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)CCC[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C[CH2:13][CH2:12][C:11](=[O:10])C.CC[O-]>>[H:20][O:10][C:11](=[CH2:12])C.CC[O-].[CH2:21]=[C:22](C[CH2+:13])[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5383

---

[H:4][C:3]([H:14])([H:15])[C:1](=[O:2])[C:6]([H:16])([H:17])[C:7]([H:18])([H:19])[C:8]([H:20])([H:21])[C:9](=[O:10])[C:11]([H:22])([H:23])[H:24].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCCC(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)CCC[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCCC(=O)C.[CH3:10][CH2:11][O-]>>[H:20][CH3:10].CC(=O)CCC[C:22](=[CH2:21])[O-:23].[CH2+:11][O-] 10,11=10,20;20,21=21,22;22,23=23
5383

---

[H:19][C:7](=[C:8]([C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:10])([H:11])[H:12])[O-:9])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t13\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CCC[C:11](=[CH2:10])[O-:12]>>C[C:20]1(CCC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20](CC[C:11](=[CH2:10])[O-:12])C(=O)C>>[H-:21].CC(=O)[CH:20]1CC[C:11](=[O:12])[CH2:10]1 10,11=10,20;12=11;20,21=21
5386

---

[H:19][C:7](=[C:8]([C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:10])([H:11])[H:12])[O-:9])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CCC[C:11](=[CH2:10])[O-:12]>>C[C:20]1(CCC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O C[C:20](=[O:21])C[CH2:11][CH2:10]C(=C)[O-]>>C[C:20](C[CH2+:11])([CH2:10]C(=C)[O-])[O-:21] 10,11=10,20;20,21=21
5386

---

[H:26][C:10]1([C:11](=[O:12])[C:13]([C@:5]([C:8]([C:9]1([H:24])[H:25])([H:22])[H:23])([C:4]([H:19])([H:20])[H:21])[O-:1])([H:28])[H:29])[H:27].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@@]1(CCCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][CH2:10][CH3:11].C[C@]1(CCCC(=O)C1)[O-]>>[H:20][CH2:10][O-:21].[CH3+:11].C[C@]1(CCCC(=O)C1)[O-] 10,11=10,20;20,21=21
5389

---

[H:15][C:6]1([C:1](=[O:2])[C:3]([C@:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[H:14])[H:16].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C[O-:10].C[C@]1(CCCC(=O)C1)O>>[H:20][O:10]C[CH2-:21].C[C@]1(CCCC(=O)C1)O 10=20;20,21=21
5392

---

[H:15][C:6]1([C:1](=[O:2])[C:3]([C@:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[H:14])[H:16].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@@]1(C)O.[CH3:10][CH2:11][O-]>>[H:20][CH3:10].C[C@]1(CCC[C:22](=[CH:21]1)[O-:23])O.[CH2+:11][O-] 10,11=10,20;20,21=21,22;22,23=23
5392

---

[H:15][C:6]1([C:1](=[O:2])[C:3]([C@:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[H:14])[H:16].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@@]1(C)O.C[CH2:10][O-:11]>>[H:20][CH2:10]C.C[C@]1(CCC[C:22](=[CH:21]1)[O-:23])O.[O:11] 10,11=10,20;20,21=21,22;22,23=23
5392

---

[H:26][C:10]1([C:11](=[O:12])[C:13]([C@@:5]([C:8]([C:9]1([H:24])[H:25])([H:22])[H:23])([C:4]([H:19])([H:20])[H:21])[O-:1])([H:28])[H:29])[H:27].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21]O.C[C@@]1(CCCC(=O)C1)[O-:10]>>C[C@@]1(CCCC(=O)C1)[O:10][CH3:20].[CH2-:21]O 10=20;20,21=21
5395

---

[H:26][C:10]1([C:11](=[O:12])[C:13]([C@@:5]([C:8]([C:9]1([H:24])[H:25])([H:22])[H:23])([C:4]([H:19])([H:20])[H:21])[O-:1])([H:28])[H:29])[H:27].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1C(=O)CCC[C@]1(C)[O-:10].CCO>>[H-:21].CCO.C[C@]12CCCC(=O)[CH:20]1[O:10]2 10=20;20,21=21
5395

---

[H:26][C:10]1([C:11](=[O:12])[C:13]([C@@:5]([C:8]([C:9]1([H:24])[H:25])([H:22])[H:23])([C:4]([H:19])([H:20])[H:21])[O-:1])([H:28])[H:29])[H:27].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCC(=O)C[C@@]1(C)[O-:10].CCO>>[H:20][O:10][C@@]1(CC(=O)CC[CH-:21]1)C.CCO 10=20;20,21=21
5395

---

[H:26][C:10]1([C:11](=[O:12])[C:13]([C@@:5]([C:8]([C:9]1([H:24])[H:25])([H:22])[H:23])([C:4]([H:19])([H:20])[H:21])[O-:1])([H:28])[H:29])[H:27].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1C(=O)CCC[C@]1(C)[O-:10].CCO>>[H:20][O:10][C@]1(CCCC(=O)[CH-:21]1)C.CCO 10=20;20,21=21
5395

---

[H:26][C:10]1([C:11](=[O:12])[C:13]([C@@:5]([C:8]([C:9]1([H:24])[H:25])([H:22])[H:23])([C:4]([H:19])([H:20])[H:21])[O-:1])([H:28])[H:29])[H:27].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][CH2:10][CH3:11].C[C@@]1(CCCC(=O)C1)[O-]>>[H:20][CH2:10][O-:21].[CH3+:11].C[C@@]1(CCCC(=O)C1)[O-] 10,11=10,20;20,21=21
5395

---

[H:26][C:10]1([C:11](=[O:12])[C:13]([C@@:5]([C:8]([C:9]1([H:24])[H:25])([H:22])[H:23])([C:4]([H:19])([H:20])[H:21])[O-:1])([H:28])[H:29])[H:27].[H:16][C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('24\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCCC(=O)C1)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CC(=O)C[C@@](C1)(C)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C[C@@]1(C[CH+:11]CC(=O)C1)[O-] 10,11=10,20;20,21=21
5395

---

[H:15][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[H:14])[H:16].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t7\t2; 6\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C:23](=O)C[C@@](C1)(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@](C[CH:21]=[CH2:22])(C[C-:23]=O)O 10=20;20,21=21,22;22,23=23
5398

---

[H:15][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[H:14])[H:16].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1CCC(=O)C[C@@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(CC(=O)CC[CH-:21]1)O 10=20;20,21=21
5398

---

[H:15][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[H:14])[H:16].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1C[C:22](=[O:23])[CH:21]([C@@](C1)(C)O)[H:20].CC[O-]>>[H:10][H:20].CC[O-].C[C@@]1(C[CH+:11]C[C:22](=[CH:21]1)[O-:23])O 10,11=10,20;20,21=21,22;22,23=23
5398

---

[H:15][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:17])[H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O:11][H:24])([H:4])[H:14])[H:16].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('24\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)[O:11][H:10].CC[O-]>>[H:10][H:20].CC[O-].C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])[O+:11] 10,11=10,20;20,21=21,22;22,23=23
5398

---

[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5].[H:19][C:10]([H:20])([H:21])[C:9]([H:17])([H:18])[O:8][C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C)OC(=O)CC(=O)OCC.CC[O-:10]>>[H-:21].CC[O:10][CH:20](C)OC(=O)CC(=O)OCC 10=20;20,21=21
5401

---

[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5].[H:19][C:10]([H:20])([H:21])[C:9]([H:17])([H:18])[O:8][C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2; 8\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:11](=[O:10])[O:12]CC)[C:22](=[O:23])OCC.CC[O-]>>[H:20][O:10][C:11](=[O+:12]CC)[CH:21]=[C:22]([O-:23])OCC.CC[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
5401

---

[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5].[H:19][C:10]([H:20])([H:21])[C:9]([H:17])([H:18])[O:8][C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C)OC(=O)[CH:21]([H:20])[C:22](=[O:23])OCC.CC[O-]>>[H:10][H:20].CC[O-].CCO[C:22](=[CH:21]C(=O)O[CH+:11]C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5401

---

[H:27][C:14]([H:28])([H:29])[C:15]([H:30])([H:31])[O-:5].[H:19][C:10]([H:20])([H:21])[C:9]([H:17])([H:18])[O:8][C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[O:11][C:12]([H:22])([H:23])[C:13]([H:24])([H:25])[H:26]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('24\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]CO[C:22](=[O:23])[CH:21]([H:20])C(=O)OCC.CC[O-]>>[H:20][H:10].CC[O-].CCOC(=O)[CH:21]=[C:22]([O-:23])OC[CH2+:11] 10,11=10,20;20,21=21,22;22,23=23
5401

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CCO[C:21](=O)[CH2:20]C(=O)C>>CC[O:10][CH2:20]C(=O)C.CCO[C-:21]=O 10=20;20,21=21
5404

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][CH2:21][O-:10].CCOC(=O)CC(=O)C>>CCOC(=O)CC(=O)C.[CH3:20][O:10][CH2-:21] 10=20;20,21=21
5404

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('26\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C)[O-].[H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC>>[H:20][H:10].CCO[C:22](=[CH:21]C(=O)C)[O-:23].C[CH+:11][O-] 10,11=10,20;20,21=21,22;22,23=23
5404

---

[H:20][C:11]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:14])[C:6](=[O:7])[O:8][C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[H:19].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)[O:11][CH2:10]C.CC[O-]>>[H:20][CH2:10]C.CC[O-].C[C:22](=[CH:21]C(=O)[O+:11])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5407

---

[H:20][C:11]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:14])[C:6](=[O:7])[O:8][C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[H:19].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('23\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC>>[H:20][H:10].CCOC(=O)[CH:21]=[C:22](C)[O-:23].[CH2+:11]C[O-] 10,11=10,20;20,21=21,22;22,23=23
5407

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].CCO[C:21](=[O:20])[CH2:22][C:23](=O)C>>CCO[C:21](=[CH2:22])[O:20][O:10]CC.C[C-:23]=O 10=20;20,21=21,22;22,23=23
5409

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C CC[O-:10].CCO[C:21](=[O:20])CC(=O)C>>CCO[C-:21](CC(=O)C)[O:20][O:10]CC 10=20;20,21=21
5409

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]COC(=O)CC(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)CC(=O)OC[CH2-:21] 10=20;20,21=21
5409

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.C[CH2:11][O-:10]>>[H:20][O-:10].C[CH2+:11].CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5409

---

[H:20][C:11]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:14])[C:6](=[O:7])[O:8][C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[H:19].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('20\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11][C:22](=[O:23])[CH:21]([H:20])C(=O)OCC.CC[O-]>>[H:10][H:20].CC[O-].CCOC(=O)[CH:21]=[C:22]([CH2+:11])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5412

---

[H:39][C:19]([H:40])([H:41])[C:20]([H:42])([H:43])[O-:5].[H:31][C:15]([H:32])([H:33])[C:14]([H:29])([H:30])[O:13][C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[O:16][C:17]([H:34])([H:35])[C:18]([H:36])([H:37])[H:38])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[Br:10]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C:21](CCCCBr)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-Br CC[O-:10].CCOC(=O)C(CCC[CH2:20][Br:21])C(=O)OCC>>CC[O:10][CH2:20]CCCC(C(=O)OCC)C(=O)OCC.[Br-:21] 10=20;20,21=21
5414

---

[H:39][C:19]([H:40])([H:41])[C:20]([H:42])([H:43])[O-:5].[H:31][C:15]([H:32])([H:33])[C:14]([H:29])([H:30])[O:13][C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[O:16][C:17]([H:34])([H:35])[C:18]([H:36])([H:37])[H:38])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[Br:10]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '31\tsigma\t15\t2; 14\tsigma\t29\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C:21](CCCCBr)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])OC(=O)C(CCCCBr)C(=O)OCC.CC[O-:10]>>[H-:23].[H:20][O:10]CC.CCOC(=O)C(CCCCBr)C(=O)O[CH:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
5414

---

[H:39][C:19]([H:40])([H:41])[C:20]([H:42])([H:43])[O-:5].[H:31][C:15]([H:32])([H:33])[C:14]([H:29])([H:30])[O:13][C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[O:16][C:17]([H:34])([H:35])[C:18]([H:36])([H:37])[H:38])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[Br:10]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C:21](CCCCBr)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_Br-C > σ^*_H-C > π^*_C=O [H:20][C:21](CCC[CH2:11][Br:10])(C(=O)OCC)[C:22](=[O:23])OCC.CC[O-]>>[H:20][Br:10].CC[O-].CCO[C:22](=[C:21](CCC[CH2+:11])C(=O)OCC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5414

---

[H:39][C:19]([H:40])([H:41])[C:20]([H:42])([H:43])[O-:5].[H:31][C:15]([H:32])([H:33])[C:14]([H:29])([H:30])[O:13][C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[O:16][C:17]([H:34])([H:35])[C:18]([H:36])([H:37])[H:38])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[Br:10]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsp2\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C:21](CCCCBr)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=[O:10])OCC)[C:22](=[O:23])OCC.CC[O-]>>[H:20][O+:10]=C([C:21](=[C:22]([O-:23])OCC)CCCCBr)OCC.CC[O-] 10=20;20,21=21,22;22,23=23
5414

---

[H:39][C:19]([H:40])([H:41])[C:20]([H:42])([H:43])[O-:5].[H:31][C:15]([H:32])([H:33])[C:14]([H:29])([H:30])[O:13][C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[O:16][C:17]([H:34])([H:35])[C:18]([H:36])([H:37])[H:38])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:9]([H:27])([H:28])[Br:10]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('27\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[C:21](CCCCBr)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](CCC[C:21]([H:20])(C(=O)OCC)[C:22](=[O:23])OCC)Br.CC[O-]>>[H:20][H:10].CC[O-].CCO[C:22](=[C:21](CCC[CH+:11]Br)C(=O)OCC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5414

---

[H:24][C:13]([H:25])([H:26])[C:12]([H:22])([H:23])[O:11]/[C:3](=[C:1](/[C:9](=[O:10])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19])\[C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[C:16]([H:31])([H:32])[C:4]([H:33])([H:34])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t3\t2; 2\tsp3\tNone\t2', '20\tsigma\t7\t2; 6\tsigma\t17\t2')
n_O > π_C=C > σ^*_C-Br CCO/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)OCC)/[O-:12]>>CCO[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)OCC.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])OC(=O)/[C:10](=[C:11](\[O-:12])/OCC)/CCCCBr>>[H-:23].[H:20][C:10](CCCCBr)([C:11](=[O:12])OCC)C(=O)O[CH:21]=[CH2:22] 10,11=10,20;12=11;20,21=21,22;22,23=23
5417

---

[H:24][C:13]([H:25])([H:26])[C:12]([H:22])([H:23])[O:11]/[C:3](=[C:1](/[C:9](=[O:10])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19])\[C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[C:16]([H:31])([H:32])[C:4]([H:33])([H:34])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t3\t2; 2\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_O > π_C=C > σ^*_C-Br CCO/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)OCC)/[O-:12]>>CCO[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)OCC.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCO/[C:11](=[C:10](\C[CH2:21][CH2:20]CBr)/C(=O)OCC)/[O-:12]>>CCO[C:11](=[O:12])[C:10](C[CH2-:21])([CH2:20]CBr)C(=O)OCC 10,11=10,20;12=11;20,21=21
5417

---

[H:24][C:13]([H:25])([H:26])[C:12]([H:22])([H:23])[O:11]/[C:3](=[C:1](/[C:9](=[O:10])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19])\[C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[C:16]([H:31])([H:32])[C:4]([H:33])([H:34])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t8\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br CCO/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)OCC)/[O-:12]>>CCO[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)OCC.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-O > σ^*_C-Br CCO/C(=C(\CCC[CH2:20][Br:21])/C(=O)[O:11][CH2:10]C)/[O-]>>C[CH2:10][CH2:20]CCC/C(=C(/[O-])\OCC)/C(=O)[O+:11].[Br-:21] 10,11=10,20;20,21=21
5417

---

[H:10024][C:10013]([H:10025])([H:10026])[C:10012]([H:10022])([H:10023])[O:10011]/[C:10003](=[C:10001](/[C:10009](=[O:10010])[O:10008][C:10007]([H:10020])([H:10021])[C:10006]([H:10017])([H:10018])[H:10019])\[C:10014]([H:10027])([H:10028])[C:10015]([H:10029])([H:10030])[C:10016]([H:10031])([H:10032])[C:10004]([H:10033])([H:10034])[Br:10005])/[O-:10002].[H:24][C:13]([H:25])([H:26])[C:12]([H:22])([H:23])[O:11]/[C:3](=[C:1](/[C:9](=[O:10])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19])\[C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[C:16]([H:31])([H:32])[C:4]([H:33])([H:34])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t3\t2; 2\tsp3\tNone\t2', '10003\tsigma\t10011\t2')
n_O > π_C=C > σ^*_C-Br CCO/C(=C(\CCCCBr)/C(=O)OCC)/[O-].CCO/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)OCC)/[O-:12]>>CCO/C(=C(\CCCCBr)/C(=O)OCC)/[O-].CCO[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)OCC.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O CC[O:21]/[C:20](=C(\CCCCBr)/C(=O)OCC)/[O-].CCO/[C:11](=[C:10](\CCCCBr)/C(=O)OCC)/[O-:12]>>CC[O-:21].CCOC(=O)/C(=[C:20](\[C:10](CCCCBr)([C:11](=[O:12])OCC)C(=O)OCC)/[O-])/CCCCBr 10,11=10,20;12=11;20,21=21
5418

---

[H:10][C:1](=[O:2])[C:3]([H:4])([H:8])[H:9].[H:11][C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][CH:21]=[O:20].CC[O-:10]>>[H-:23].CC[O:10][O:20][CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
5420

---

[H:10010][C:10001](=[O:10002])[C:10003]([H:10004])([H:10008])[H:10009].[H:10][C:1](=[O:2])[C:3]([H:4])([H:8])[H:9].[H:11][C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-:10].CC=O>>[H:20][O:10]CC.CC=O.[CH2:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH2:10]C=O.[H:20][CH2:21][CH:22]=[O:23].CC[O-]>>[H+:11].[H:20][CH2:10]C=O.CC[O-].[CH2:21]=[CH:22][O-:23] 10,11=10,20;20,21=21,22;22,23=23
5422

---

[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
π_C=C > π^*_C=O C[CH:20]=[O:21].[CH2:10]=[CH:11][O-]>>C[CH:20]([CH2:10][CH+:11][O-])[O-:21] 10,11=10,20;20,21=21
5423

---

[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_O-C > π^*_C=O C[CH:20]=[O:21].C=[CH:11][O-:10]>>C[CH:20]([O-:10])[O-:21].C=[CH+:11] 10,11=10,20;20,21=21
5423

---

[H:22][C:10](=[O:11])[C:9]([H:20])([H:21])[C@@:5]([H:8])([C:4]([H:17])([H:18])[H:19])[O-:1].[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O.C[C@H](CC=O)[O-:10]>>[H-:21].C[C@H](CC=O)[O:10][CH:20](C)O 10=20;20,21=21
5426

---

[H:22][C:10](=[O:11])[C:9]([H:20])([H:21])[C@@:5]([H:8])([C:4]([H:17])([H:18])[H:19])[O-:1].[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tpi\t10\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C CCO.C[C@H](C[CH:21]=[O:20])[O-:10]>>CCO.C[C@@H]1C[CH-:21][O:20][O:10]1 10=20;20,21=21
5426

---

[H:22][C:10](=[O:11])[C:9]([H:20])([H:21])[C@@:5]([H:8])([C:4]([H:17])([H:18])[H:19])[O-:1].[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tsigma\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@H](CC=O)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].[CH2+:11][C@H](CC=O)[O-] 10,11=10,20;20,21=21
5426

---

[H:22][C:10](=[O:11])[C:9]([H:20])([H:21])[C@@:5]([H:8])([C:4]([H:17])([H:18])[H:19])[O-:1].[H:10014][C:10003]([H:10015])([H:10016])[C:10002]([H:10012])([H:10013])[O:10007][H:10006].[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10006\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCO.C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.CCO.CC[O-:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][O:10]CC.[H:20][O:21]CC.C[C@H](CC=O)[O-]>>[H+:11].[H:20][O:10]CC.CC[O-:21].C[C@H](CC=O)[O-] 10,11=10,20;20,21=21
5428

---

[H:13][C:1](=[O:2])[C:3]([H:4])([H:12])[C@@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[O:9][H:17].[H:18][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 6\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](C=O)[C@@H:22]([CH3:23])O.CC[O-:10]>>[H:20][O:10]CC.[CH3-:23].[CH:21](=[C@H:22]O)C=O 10=20;20,21=21,22;22,23=23
5429

---

[H:13][C:1](=[O:2])[C:3]([H:4])([H:12])[C@@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[O:9][H:17].[H:18][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20][C@H](CC=O)O.CC[O-:10]>>[H-:21].CC[O:10][CH2:20][C@H](CC=O)O 10=20;20,21=21
5429

---

[H:13][C:1](=[O:2])[C:3]([H:4])([H:12])[C@@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[O:9][H:17].[H:18][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.[CH3:11][CH2:10][O-]>>[H:20][CH2:10][O-].[CH3+:11].C[C@H]([CH:21]=[CH:22][O-:23])O 10,11=10,20;20,21=21,22;22,23=23
5429

---

[H:13][C:1](=[O:2])[C:3]([H:4])([H:12])[C@@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[O:9][H:17].[H:18][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O>>[H:20][H:10].C[C@H]([CH:21]=[CH:22][O-:23])O.[CH2+:11]C[O-] 10,11=10,20;20,21=21,22;22,23=23
5429

---

[H:10013][C:10001](=[O:10002])[C:10003]([H:10004])([H:10012])[C@@:10006]([H:10007])([C:10008]([H:10014])([H:10015])[H:10016])[O:10009][H:10017].[H:13][C:1](=[O:2])[C:3]([H:4])([H:12])[C@@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[O:9][H:17].[H:18][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.CC[O-:10].C[C@H](CC=O)O>>[H:20][O:10]CC.C[C@H](CC=O)O.C[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.CC[O-].C[C@H:11]([CH2:10]C=O)O>>[H:20][CH2:10]C=O.CC[O-].C[C@H+:11]O.C[C@H]([CH:21]=[CH:22][O-:23])O 10,11=10,20;20,21=21,22;22,23=23
5431

---

[H:22][C:10](=[O:11])[C:9]([H:20])([H:21])[C@:5]([H:8])([C:4]([H:17])([H:18])[H:19])[O-:1].[H:14][C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](C)CC=O.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[C@@H:11]([CH2:10]C=O)[O-]>>[H:20][CH2:10]C=O.CC[O-:21].C[C@@H+:11][O-] 10,11=10,20;20,21=21
5432

---

[H:10013][C:10001](=[O:10002])[C:10003]([H:10004])([H:10012])[C@:10006]([H:10007])([C:10008]([H:10014])([H:10015])[H:10016])[O:10009][H:10017].[H:13][C:1](=[O:2])[C:3]([H:4])([H:12])[C@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[O:9][H:17].[H:18][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](C)O.CC[O-:10].C[C@@H](CC=O)O>>[H:20][O:10]CC.C[C@@H](CC=O)O.C[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C=O)[C@H](C)O.[H:20][CH:21]([CH:22]=[O:23])[C@H](C)O.CC[O-]>>[H:10][H:20].CC[O-].C[C@@H]([CH:21]=[CH:22][O-:23])O.C[C@@H]([CH+:11]C=O)O 10,11=10,20;20,21=21,22;22,23=23
5437

---

[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])C.C[C:11](=[CH2:10])[O-:12]>>C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20]C(=O)C.C[C:11](=[CH2:10])[O-:12]>>[H-:21].C[C:11](=[O:12])[CH2:10][CH2:20]C(=O)C 10,11=10,20;12=11;20,21=21
5441

---

[H:18][C:4]([H:19])([H:20])[C:5](=[O:8])[C:9]([H:21])([H:22])[C:10]([C:11]([H:23])([H:24])[H:25])([C:12]([H:26])([H:27])[H:28])[O-:1].[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]CO.CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.[CH2-:21]CO 10=20;20,21=21
5444

---

[H:18][C:4]([H:19])([H:20])[C:5](=[O:8])[C:9]([H:21])([H:22])[C:10]([C:11]([H:23])([H:24])[H:25])([C:12]([H:26])([H:27])[H:28])[O-:1].[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][CH2:11][CH3:10].CC(=O)CC(C)(C)[O-]>>[H:20][CH3:10].CC(=O)CC(C)(C)[O-].[CH2+:11][O-:21] 10,11=10,20;20,21=21
5444

---

[H:18][C:4]([H:19])([H:20])[C:5](=[O:8])[C:9]([H:21])([H:22])[C:10]([C:11]([H:23])([H:24])[H:25])([C:12]([H:26])([H:27])[H:28])[O-:1].[H:15][C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.CC[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]CC.CC(=O)C[C:11](C)(C)[O-:10]>>[H:20][O-:10].CC[O-:21].CC(=O)C[C+:11](C)C 10,11=10,20;20,21=21
5444

---

[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[C:3]([H:4])([H:13])[C:7]([C:8]([H:17])([H:18])[H:19])([C:9]([H:20])([H:21])[H:22])[O:10][H:23].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t8\t2; 7\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](C)([CH2:23]C(=O)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[CH2-:23].C[C:22](=[CH2:21])O 10=20;20,21=21,22;22,23=23
5447

---

[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[C:3]([H:4])([H:13])[C:7]([C:8]([H:17])([H:18])[H:19])([C:9]([H:20])([H:21])[H:22])[O:10][H:23].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][CH2:20][O-:10].CC(=O)CC(C)(C)O>>[CH3-:21].CC(=O)CC(C)(C)O.[CH2:20]=[O:10] 10=20;20,21=21
5447

---

[H:14][C:7]([H:15])([H:16])[C:1](=[O:2])[C:3]([H:4])([H:10])[C:6]([H:11])([H:12])[H:13].[H:17][C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][CH2:20]C(=O)C.CC[O-:10]>>[CH3-:21].CC[O:10][CH2:20]C(=O)C 10=20;20,21=21
5450

---

[H:14][C:7]([H:15])([H:16])[C:1](=[O:2])[C:3]([H:4])([H:10])[C:6]([H:11])([H:12])[H:13].[H:17][C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C [CH3:23][CH2:22][C:21](=[O:20])C.CC[O-:10]>>[CH3-:23].CC[O:10][O:20][C:21](=[CH2:22])C 10=20;20,21=21,22;22,23=23
5450

---

[H:14][C:7]([H:15])([H:16])[C:1](=[O:2])[C:3]([H:4])([H:10])[C:6]([H:11])([H:12])[H:13].[H:17][C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C CC[C:21](=[O:20])C.CC[O-:10]>>CC[C-:21](C)[O:20][O:10]CC 10=20;20,21=21
5450

---

[H:14][C:7]([H:15])([H:16])[C:1](=[O:2])[C:3]([H:4])([H:10])[C:6]([H:11])([H:12])[H:13].[H:17][C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C(=O)CC.CC[O-:10]>>[H:20][O:10]CC.CCC(=O)[CH2-:21] 10=20;20,21=21
5450

---

[H:14][C:7]([H:15])([H:16])[C:1](=[O:2])[C:3]([H:4])([H:10])[C:6]([H:11])([H:12])[H:13].[H:17][C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](C)[O-:10].CCC(=O)C>>[H:20][O:10][CH-:21]C.CCC(=O)C 10=20;20,21=21
5450

---

[H:10014][C:10007]([H:10015])([H:10016])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10010])[C:10006]([H:10011])([H:10012])[H:10013].[H:14][C:7]([H:15])([H:16])[C:1](=[O:2])[C:3]([H:4])([H:10])[C:6]([H:11])([H:12])[H:13].[H:17][C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])C.CCC(=O)C.CC[O-:10]>>[H:20][O:10]CC.CCC(=O)C.C[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])C.C[CH2:10][C:11](=O)C.CC[O-]>>[H:20][CH2:10]C.CC[O-].C[CH:21]=[C:22](C)[O-:23].C[C+:11]=O 10,11=10,20;20,21=21,22;22,23=23
5452

---

[H:22]/[C:7](=[C:8](/[C:10]([H:23])([H:24])[H:25])\[O-:9])/[C:6]([H:19])([H:20])[H:21].[H:16][C:5]([H:17])([H:18])[C:1](=[O:2])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tsigma\t11\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])C.C/[CH:10]=[C:11](\C)/[O-:12]>>CC[C:20](C)([CH:10](C)[C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20]CC(=O)C.C/[CH:10]=[C:11](\C)/[O-:12]>>[H-:21].C[CH:10]([CH2:20]CC(=O)C)[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21
5453

---

[H:22]/[C:7](=[C:8](/[C:10]([H:23])([H:24])[H:25])\[O-:9])/[C:6]([H:19])([H:20])[H:21].[H:16][C:5]([H:17])([H:18])[C:1](=[O:2])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '14\tsigma\t4\t2; 3\tsigma\t11\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])C.C/[CH:10]=[C:11](\C)/[O-:12]>>CC[C:20](C)([CH:10](C)[C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])C(=O)C.C/[CH:10]=[C:11](\C)/[O-:12]>>[H-:23].[H:20][CH:10](C)[C:11](=[O:12])C.CC(=O)[CH:21]=[CH2:22] 10,11=10,20;12=11;20,21=21,22;22,23=23
5453

---

[H:22]/[C:7](=[C:8](/[C:10]([H:23])([H:24])[H:25])\[O-:9])/[C:6]([H:19])([H:20])[H:21].[H:16][C:5]([H:17])([H:18])[C:1](=[O:2])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '5\tsigma\t1\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])C.C/[CH:10]=[C:11](\C)/[O-:12]>>CC[C:20](C)([CH:10](C)[C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CC[C:21](=O)[CH3:20].C/[CH:10]=[C:11](\C)/[O-:12]>>CC[C-:21]=O.C[CH:10]([CH3:20])[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21
5453

---

[H:32][C:15]([H:33])([H:34])[C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:29])([H:30])[H:31])[C@@:8]([C:9]([H:26])([H:27])[H:28])([C:5]([H:24])([H:25])[C:4]([H:21])([H:22])[H:23])[O-:1].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t16\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(CC)[C@H](C)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH:10](C)[O:21][H:20].CC[C@](C)([C@H](C)C(=O)C)[O-]>>[H+:11].[H:20][CH:10](C)[O-:21].CC[C@](C)([C@H](C)C(=O)C)[O-] 10,11=10,20;20,21=21
5456

---

[H:32][C:15]([H:33])([H:34])[C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:29])([H:30])[H:31])[C@@:8]([C:9]([H:26])([H:27])[H:28])([C:5]([H:24])([H:25])[C:4]([H:21])([H:22])[H:23])[O-:1].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('29\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(CC)[C@H](C)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@H](C(=O)C)[C@@](C)(CC)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[C@](C)([C@H]([CH2+:11])C(=O)C)[O-].CC[O-:21] 10,11=10,20;20,21=21
5456

---

[H:18][C:7]([H:19])([H:20])[C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:15])([H:16])[H:17])[C@@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O:12][H:29].[H:30][C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C)[C@@](C)(CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@](C)([C@@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[C@](C)([C@H:20](C)[C:21](=O)C)O.CC[O-:10]>>CC[C@](C)([C@@H:20](C)[O:10]CC)O.C[C-:21]=O 10=20;20,21=21
5459

---

[H:18][C:7]([H:19])([H:20])[C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:15])([H:16])[H:17])[C@@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O:12][H:29].[H:30][C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t9\t2; 8\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C)[C@@](C)(CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@](C)([C@@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]([CH2:23]C)([C@H](C)C(=O)C)O.CC[O-:10]>>[H:20][O:10]CC.C[CH2-:23].C[C@H](C(=O)C)[C@@:22](=[CH2:21])O 10=20;20,21=21,22;22,23=23
5459

---

[H:18][C:7]([H:19])([H:20])[C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:15])([H:16])[H:17])[C@@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O:12][H:29].[H:30][C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C)[C@@](C)(CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@](C)([C@@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[C@:21]([CH3:20])([C@H](C)C(=O)C)O.CC[O-:10]>>CC[C@-:21]([C@H](C)C(=O)C)O.CC[O:10][CH3:20] 10=20;20,21=21
5459

---

[H:18][C:7]([H:19])([H:20])[C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:15])([H:16])[H:17])[C@@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O:12][H:29].[H:30][C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C)[C@@](C)(CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@](C)([C@@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20][C@@](CC)([C@H](C)C(=O)C)O.CC[O-:10]>>[H-:21].CC[C@]([CH2:20][O:10]CC)([C@H](C)C(=O)C)O 10=20;20,21=21
5459

---

[H:18][C:7]([H:19])([H:20])[C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:15])([H:16])[H:17])[C@@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O:12][H:29].[H:30][C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C)[C@@](C)(CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@](C)([C@@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C)[C@@](C)(CC)O.[CH3:10][CH2:11][O-]>>[H:20][CH3:10].CC[C@](C)([C@@:21](=[C:22](C)[O-:23])C)O.[CH2+:11][O-] 10,11=10,20;20,21=21,22;22,23=23
5459

---

[H:18][C:7]([H:19])([H:20])[C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:15])([H:16])[H:17])[C@@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O:12][H:29].[H:30][C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C)[C@@](C)(CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@](C)([C@@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11][C@:21]([H:20])([C:22](=[O:23])C)[C@@](C)(CC)O.CC[O-]>>[H:20][H:10].CC[C@](C)([C@@:21](=[C:22](C)[O-:23])[CH2+:11])O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5459

---

[H:32][C:15]([H:33])([H:34])[C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:29])([H:30])[H:31])[C@:8]([C:9]([H:26])([H:27])[H:28])([C:5]([H:24])([H:25])[C:4]([H:21])([H:22])[H:23])[O-:1].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O.CC[C@@](C)([C@H](C)C(=O)C)[O-:10]>>[H-:21].CC[C@@](C)([C@H](C)C(=O)C)[O:10][CH:20](C)O 10=20;20,21=21
5462

---

[H:32][C:15]([H:33])([H:34])[C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:29])([H:30])[H:31])[C@:8]([C:9]([H:26])([H:27])[H:28])([C:5]([H:24])([H:25])[C:4]([H:21])([H:22])[H:23])[O-:1].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tsigma\t10\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21](C)(C(=O)C)[C@:22]([CH3:23])(CC)[O-:10].CCO>>[H:20][O:10][C@:22](=[C@:21](C)C(=O)C)CC.[CH3-:23].CCO 10=20;20,21=21,22;22,23=23
5462

---

[H:32][C:15]([H:33])([H:34])[C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:29])([H:30])[H:31])[C@:8]([C:9]([H:26])([H:27])[H:28])([C:5]([H:24])([H:25])[C:4]([H:21])([H:22])[H:23])[O-:1].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@@:20](C)([C@H:21](C)C(=O)C)[O-:10].CCO>>CC[C@@:20](=[O:10])C.CCO.C[C@@H-:21]C(=O)C 10=20;20,21=21
5462

---

[H:32][C:15]([H:33])([H:34])[C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:29])([H:30])[H:31])[C@:8]([C:9]([H:26])([H:27])[H:28])([C:5]([H:24])([H:25])[C:4]([H:21])([H:22])[H:23])[O-:1].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '29\tsigma\t12\t2; 10\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]([C:23](=O)C)[C@](C)(CC)[O-:10].CCO>>[H:20][O:10][C@@](C)(CC)[C@@H:22]=[CH2:21].CCO.C[C-:23]=O 10=20;20,21=21,22;22,23=23
5462

---

[H:32][C:15]([H:33])([H:34])[C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:29])([H:30])[H:31])[C@:8]([C:9]([H:26])([H:27])[H:28])([C:5]([H:24])([H:25])[C:4]([H:21])([H:22])[H:23])[O-:1].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t29\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@H](C(=O)C)[C@](C)(CC)[O-:10].CCO>>[H-:21].CC[C@]1([C@H]([CH2:20][O:10]1)C(=O)C)C.CCO 10=20;20,21=21
5462

---

[H:32][C:15]([H:33])([H:34])[C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:29])([H:30])[H:31])[C@:8]([C:9]([H:26])([H:27])[H:28])([C:5]([H:24])([H:25])[C:4]([H:21])([H:22])[H:23])[O-:1].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O.CC[C@@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)C(=O)C.C[CH-:21]O 10=20;20,21=21
5462

---

[H:32][C:15]([H:33])([H:34])[C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:29])([H:30])[H:31])[C@:8]([C:9]([H:26])([H:27])[H:28])([C:5]([H:24])([H:25])[C:4]([H:21])([H:22])[H:23])[O-:1].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.[CH3:11][CH2:10][C@@](C)([C@H](C)C(=O)C)[O-]>>[H:20][CH2:10][C@@](C)([C@H](C)C(=O)C)[O-].[CH3+:11].CC[O-:21] 10,11=10,20;20,21=21
5462

---

[H:32][C:15]([H:33])([H:34])[C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:29])([H:30])[H:31])[C@:8]([C:9]([H:26])([H:27])[H:28])([C:5]([H:24])([H:25])[C:4]([H:21])([H:22])[H:23])[O-:1].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C[CH2:10][C@@:11](C)([C@H](C)C(=O)C)[O-]>>[H:20][CH2:10]C.CC[O-:21].C[C@H](C(=O)C)[C@+:11](C)[O-] 10,11=10,20;20,21=21
5462

---

[H:32][C:15]([H:33])([H:34])[C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:29])([H:30])[H:31])[C@:8]([C:9]([H:26])([H:27])[H:28])([C:5]([H:24])([H:25])[C:4]([H:21])([H:22])[H:23])[O-:1].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tsigma\t1\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O:21]CC.CC[C@@:10](C)([C@H](C)C(=O)C)[O-:11]>>[H:20][C@@:10](C)(CC)[C@H](C)C(=O)C.CC[O-:21].[O:11] 10,11=10,20;20,21=21
5462

---

[H:32][C:15]([H:33])([H:34])[C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:29])([H:30])[H:31])[C@:8]([C:9]([H:26])([H:27])[H:28])([C:5]([H:24])([H:25])[C:4]([H:21])([H:22])[H:23])[O-:1].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CC[C@@](C)([C@H:10](C)[C:11](=O)C)[O-]>>[H][C@@:10]([H:20])(C)[C@](C)(CC)[O-].CC[O-:21].C[C+:11]=O 10,11=10,20;20,21=21
5462

---

[H:32][C:15]([H:33])([H:34])[C:13](=[O:14])[C@@:10]([H:11])([C:12]([H:29])([H:30])[H:31])[C@:8]([C:9]([H:26])([H:27])[H:28])([C:5]([H:24])([H:25])[C:4]([H:21])([H:22])[H:23])[O-:1].[H:10018][C:10003]([H:10019])([H:10020])[C:10002]([H:10016])([H:10017])[O:10007][H:10006].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10002\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@](C)([C@H](C)C(=O)C)[O-:10].CCO>>[H:20][O:10][C@@](C)(CC)[C@H](C)C(=O)C.CCO.CC[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]CC.CC[C@@](C)([C@H](C)C(=O)C)[O-].C[CH2:11][OH:10]>>[H:20][OH:10].C[CH2+:11].CC[C@@](C)([C@H](C)C(=O)C)[O-].CC[O-:21] 10,11=10,20;20,21=21
5464

---

[H:18][C:7]([H:19])([H:20])[C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:15])([H:16])[H:17])[C@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O:12][H:29].[H:30][C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C)[C@](C)(CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@@](C)([C@@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20][C@H](C(=O)C)[C@](C)(CC)O.CC[O-:10]>>[H-:21].CC[C@@](C)([C@H]([CH2:20][O:10]CC)C(=O)C)O 10=20;20,21=21
5465

---

[H:18][C:7]([H:19])([H:20])[C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:15])([H:16])[H:17])[C@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O:12][H:29].[H:30][C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 7\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C)[C@](C)(CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@@](C)([C@@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])[C@@H](C)[C@](C)(CC)O.CC[O-:10]>>[H-:23].CC[C@@](C)([C@H](C)[C:21](=[CH2:22])[O:20][O:10]CC)O 10=20;20,21=21,22;22,23=23
5465

---

[H:18][C:7]([H:19])([H:20])[C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:15])([H:16])[H:17])[C@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O:12][H:29].[H:30][C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t30\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C)[C@](C)(CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@@](C)([C@@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C[O-:10].CC[C@@](C)([C@H](C)C(=O)C)O>>[H-:21].CC[C@@](C)([C@H](C)C(=O)C)O.[CH2:20]1C[O:10]1 10=20;20,21=21
5465

---

[H:32][C:15]([H:33])([H:34])[C:13](=[O:14])[C@:10]([H:11])([C:12]([H:29])([H:30])[H:31])[C@@:8]([C:9]([H:26])([H:27])[H:28])([C:5]([H:24])([H:25])[C:4]([H:21])([H:22])[H:23])[O-:1].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('29\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(CC)[C@@H](C)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@@H](C(=O)C)[C@@](C)(CC)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[C@](C)([C@@H]([CH2+:11])C(=O)C)[O-].CC[O-:21] 10,11=10,20;20,21=21
5468

---

[H:18][C:7]([H:19])([H:20])[C:1](=[O:2])[C@:3]([H:4])([C:6]([H:15])([H:16])[H:17])[C@@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O:12][H:29].[H:30][C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])C)[C@@](C)(CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@](C)([C@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[C@:20](C)([C@@H:21](C)C(=O)C)O.CC[O-:10]>>CC[C@:20](C)(O)[O:10]CC.C[C@H-:21]C(=O)C 10=20;20,21=21
5471

---

[H:18][C:7]([H:19])([H:20])[C:1](=[O:2])[C@:3]([H:4])([C:6]([H:15])([H:16])[H:17])[C@@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O:12][H:29].[H:30][C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t29\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])C)[C@@](C)(CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@](C)([C@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O:20][C@](C)(CC)[C@@H](C)C(=O)C.CC[O-:10]>>[H-:21].CC[C@](C)([C@@H](C)C(=O)C)[O:20][O:10]CC 10=20;20,21=21
5471

---

[H:18][C:7]([H:19])([H:20])[C:1](=[O:2])[C@:3]([H:4])([C:6]([H:15])([H:16])[H:17])[C@@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O:12][H:29].[H:30][C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])C)[C@@](C)(CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@](C)([C@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[C@](C)([C@@H](C)C(=O)C)O.[CH3:20][CH2:21][O-:10]>>CC[C@](C)([C@@H](C)C(=O)C)O.[CH3:20][O:10][CH2-:21] 10=20;20,21=21
5471

---

[H:32][C:15]([H:33])([H:34])[C:13](=[O:14])[C@:10]([H:11])([C:12]([H:29])([H:30])[H:31])[C@:8]([C:9]([H:26])([H:27])[H:28])([C:5]([H:24])([H:25])[C:4]([H:21])([H:22])[H:23])[O-:1].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tsigma\t10\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](C)(C(=O)C)[C@:22]([CH3:23])(CC)[O-:10].CCO>>[H:20][O:10][C@:22](=[C@@:21](C)C(=O)C)CC.[CH3-:23].CCO 10=20;20,21=21,22;22,23=23
5474

---

[H:32][C:15]([H:33])([H:34])[C:13](=[O:14])[C@:10]([H:11])([C:12]([H:29])([H:30])[H:31])[C@:8]([C:9]([H:26])([H:27])[H:28])([C:5]([H:24])([H:25])[C:4]([H:21])([H:22])[H:23])[O-:1].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t9\t2; 8\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@:22](CC)([C@@H:23](C)C(=O)C)[O-:10].CCO>>[H:20][O:10][C@:22](=[CH2:21])CC.CCO.C[C@H-:23]C(=O)C 10=20;20,21=21,22;22,23=23
5474

---

[H:32][C:15]([H:33])([H:34])[C:13](=[O:14])[C@:10]([H:11])([C:12]([H:29])([H:30])[H:31])[C@:8]([C:9]([H:26])([H:27])[H:28])([C:5]([H:24])([H:25])[C:4]([H:21])([H:22])[H:23])[O-:1].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O.CC[C@@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)C.C[CH-:21]O 10=20;20,21=21
5474

---

[H:32][C:15]([H:33])([H:34])[C:13](=[O:14])[C@:10]([H:11])([C:12]([H:29])([H:30])[H:31])[C@:8]([C:9]([H:26])([H:27])[H:28])([C:5]([H:24])([H:25])[C:4]([H:21])([H:22])[H:23])[O-:1].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][CH2:11][CH3:10].CC[C@@](C)([C@@H](C)C(=O)C)[O-]>>[H:20][CH3:10].CC[C@@](C)([C@@H](C)C(=O)C)[O-].[CH2+:11][O-:21] 10,11=10,20;20,21=21
5474

---

[H:32][C:15]([H:33])([H:34])[C:13](=[O:14])[C@:10]([H:11])([C:12]([H:29])([H:30])[H:31])[C@:8]([C:9]([H:26])([H:27])[H:28])([C:5]([H:24])([H:25])[C:4]([H:21])([H:22])[H:23])[O-:1].[H:18][C:3]([H:19])([H:20])[C:2]([H:16])([H:17])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tsigma\t1\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC[C@@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O:21]CC.CC[C@@:10](C)([C@@H](C)C(=O)C)[O-:11]>>[H:20][C@@:10](C)(CC)[C@@H](C)C(=O)C.CC[O-:21].[O:11] 10,11=10,20;20,21=21
5474

---

[H:18][C:7]([H:19])([H:20])[C:1](=[O:2])[C@:3]([H:4])([C:6]([H:15])([H:16])[H:17])[C@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O:12][H:29].[H:30][C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])C)[C@](C)(CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@@](C)([C@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[C@@](C)([C@@H:20]([CH3:21])C(=O)C)O.CC[O-:10]>>[CH3-:21].CC[C@@](C)([C@@H:20](C(=O)C)[O:10]CC)O 10=20;20,21=21
5477

---

[H:18][C:7]([H:19])([H:20])[C:1](=[O:2])[C@:3]([H:4])([C:6]([H:15])([H:16])[H:17])[C@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O:12][H:29].[H:30][C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])C)[C@](C)(CC)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@@](C)([C@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])C)[C@](C)(CC)O.C[CH2:10][O-:11]>>[H:20][CH2:10]C.CC[C@@](C)([C@:21](=[C:22](C)[O-:23])C)O.[O:11] 10,11=10,20;20,21=21,22;22,23=23
5477

---

[H:10018][C:10007]([H:10019])([H:10020])[C:10001](=[O:10002])[C@:10003]([H:10004])([C:10006]([H:10015])([H:10016])[H:10017])[C@:10008]([C:10009]([H:10021])([H:10022])[H:10023])([C:10010]([H:10024])([H:10025])[C:10011]([H:10026])([H:10027])[H:10028])[O:10012][H:10029].[H:18][C:7]([H:19])([H:20])[C:1](=[O:2])[C@:3]([H:4])([C:6]([H:15])([H:16])[H:17])[C@:8]([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[H:28])[O:12][H:29].[H:30][C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])C)[C@](C)(CC)O.CC[C@@](C)([C@@H](C)C(=O)C)O.CC[O-:10]>>[H:20][O:10]CC.CC[C@@](C)([C@@H](C)C(=O)C)O.CC[C@@](C)([C@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])C)[C@](C)(CC)O.CC[C@@](C)([C@@H:12]([CH3:13])[C:11](=[O:10])C)O.CC[O-]>>[H:20][O:10][C:11](=[C@@H:12][C@](C)(CC)O)C.[CH3+:13].CC[C@@](C)([C@:21](=[C:22](C)[O-:23])C)O.CC[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5479

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C:3]([H:4])([H:17])[C:1](=[O:2])[C:12]([H:23])([C:13]([H:24])([H:25])[H:26])[C:14]([H:27])([H:28])[H:29])[H:22])[H:21].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1ccccc1CC(=O)C(C)C.CC[O-:10]>>[H-:21].CC[O:10][c:20]1ccccc1CC(=O)C(C)C 10=20;20,21=21
5480

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C:3]([H:4])([H:17])[C:1](=[O:2])[C:12]([H:23])([C:13]([H:24])([H:25])[H:26])[C:14]([H:27])([H:28])[H:29])[H:22])[H:21].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].CC(C)C(=O)Cc1[cH:20][cH:21]ccc1>>CC[O:10][cH:20]1[cH-:21]cccc1CC(=O)C(C)C 10=20;20,21=21
5480

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C:3]([H:4])([H:17])[C:1](=[O:2])[C:12]([H:23])([C:13]([H:24])([H:25])[H:26])[C:14]([H:27])([H:28])[H:29])[H:22])[H:21].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '33\tsigma\t16\t2; 15\tsigma\t30\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].CC(C)C(=O)Cc1ccccc1>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].CC(C)C(=O)Cc1ccccc1 10=20;20,21=21,22;22,23=23
5480

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C:3]([H:4])([H:17])[C:1](=[O:2])[C:12]([H:23])([C:13]([H:24])([H:25])[H:26])[C:14]([H:27])([H:28])[H:29])[H:22])[H:21].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](c1[cH:10][cH:11]ccc1)[C:22](=[O:23])C(C)C.CC[O-]>>[H:20][cH:10]1[cH+:11]cccc1[CH:21]=[C:22](C(C)C)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5480

---

[H:10020][c:10009]1[c:10010]([c:10011]([c:10006]([c:10007]([c:10008]1[H:10019])[H:10018])[C:10003]([H:10004])([H:10017])[C:10001](=[O:10002])[C:10012]([H:10023])([C:10013]([H:10024])([H:10025])[H:10026])[C:10014]([H:10027])([H:10028])[H:10029])[H:10022])[H:10021].[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C:3]([H:4])([H:17])[C:1](=[O:2])[C:12]([H:23])([C:13]([H:24])([H:25])[H:26])[C:14]([H:27])([H:28])[H:29])[H:22])[H:21].[H:30][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC[O-:10].CC(C)C(=O)Cc1ccccc1>>[H:20][O:10]CC.CC(C)C(=O)Cc1ccccc1.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC[O-].CC(C)[C:11](=O)[CH2:10]c1ccccc1>>[H:20][CH2:10]c1ccccc1.CC[O-].CC(C)[C+:11]=O.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5482

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10\tsigma\t6\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CC(C)C(=O)[CH2:21][c:20]1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)C(=O)[CH2-:21].CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[c:20]2ccccc2 10,11=10,20;12=11;20,21=21
5483

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '12\tsigma\t35\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][c:20]1cccc(c1)CC(=O)C(C)C.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>[H-:21].CC(C)C(=O)Cc1ccc[c:20](c1)[CH:10](c2ccccc2)[C:11](=[O:12])C(C)C 10,11=10,20;12=11;20,21=21
5483

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '28\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][C:21](C)(C)C(=O)Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>[H:20][CH:10](c1ccccc1)[C:11](=[O:12])C(C)C.C[C-:21](C)C(=O)Cc1ccccc1 10,11=10,20;12=11;20,21=21
5483

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t11\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C:C > π^*_C=O CC(C)[C:20](=[O:21])C[c:10]1cccc[cH:11]1.CC(C)/C(=C/c1ccccc1)/[O-]>>CC(C)/C(=C/c1ccccc1)/[O-].CC(C)[C:20]1(C[c:10]12cccc[cH+:11]2)[O-:21] 10,11=10,20;20,21=21
5483

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tpi\t13\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
π_C-C > π^*_C=O CC(C)[C:20](=[O:21])Cc1c[cH:10][cH:11]cc1.CC(C)/C(=C/c1ccccc1)/[O-]>>[cH+:11]=cc=c1c[cH:10][C:20](C1)(C(C)C)[O-:21].CC(C)/C(=C/c1ccccc1)/[O-] 10,11=10,20;20,21=21
5483

---

[H:10049][c:10022]1[c:10023]([c:10024]([c:10019]([c:10020]([c:10021]1[H:10048])[H:10047])/[C:10007](=[C:10008](/[C:10017]([H:10042])([C:10016]([H:10039])([H:10040])[H:10041])[C:10018]([H:10043])([H:10044])[H:10045])\[O-:10009])/[H:10046])[H:10051])[H:10050].[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10046\tsigma\t10007\t2; 10008\tsigma\t10017\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/C(=C/c1ccccc1)/[O-].CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)/C(=C/c1ccccc1)/[O-].CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=[C:22](\[CH:23](C)C)/[O-])/c1ccccc1.CC(C)C(=O)Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>[H:20][CH:10](c1ccccc1)[C:11](=[O:12])C(C)C.C[CH-:23]C.CC(C)C(=O)Cc1ccccc1.c1ccc(cc1)[C:21]#[C:22][O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
5484

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '38\tsigma\t5\t2; 9\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21](C)(C)[C:22](=O)[C@H:23](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10].CCO>>[H:20][O:10][C@](Cc1ccccc1)([C@H-:23]c2ccccc2)C(C)C.CCO.C[C:21](=[C:22]=O)C 10=20;20,21=21,22;22,23=23
5486

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.CC(C)[C:21](=O)[C@H:20](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>CCO.CC(C)[C-:21]=O.CC(C)[C@]1([C@@H:20]([O:10]1)c2ccccc2)Cc3ccccc3 10=20;20,21=21
5486

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.CC(C)C(=O)[C@H:21](c1ccccc1)[C@:20](Cc2ccccc2)(C(C)C)[O-:10]>>CCO.CC(C)[C@@:20](=[O:10])Cc1ccccc1.CC(C)C(=O)[C@@H-:21]c1ccccc1 10=20;20,21=21
5486

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tpi\t21\t2; 20\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C CCO.CC(C)C(=O)[C@H](c1ccccc1)[C@:23]([CH2:22][c:21]2[cH:20]cccc2)(C(C)C)[O-:10]>>CCO.CC(C)[C@-:23]([C@@H](c1ccccc1)C(=O)C(C)C)[O:10][cH:20]=cc=cc=[c:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
5486

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '49\tsigma\t22\t2; 21\tpi\t26\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[cH:23][c:22]1C[C@](C(C)C)([C@@H](c2ccccc2)C(=O)C(C)C)[O-:10].CCO>>[H:20][O:10][C@@](C[c:22]=[c:21]c=cc=[cH-:23])(C(C)C)[C@@H](c1ccccc1)C(=O)C(C)C.CCO 10=20;20,21=21,22;22,23=23
5486

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tpi\t21\t2; 22\tpi\t23\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CCO.CC(C)C(=O)[C@H](c1ccccc1)[C@](C[c:21]2[cH:20]cc[cH:23][cH:22]2)(C(C)C)[O-:10]>>[cH-:23]=cc=[cH:20][O:10][C@@](C[c:21]=[cH:22])(C(C)C)[C@@H](c1ccccc1)C(=O)C(C)C.CCO 10=20;20,21=21,22;22,23=23
5486

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t49\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccccc1C[C@](C(C)C)([C@@H](c2ccccc2)C(=O)C(C)C)[O-:10].CCO>>[H-:21].CCO.CC(C)C(=O)[C@H](c1ccccc1)[C@]2(Cc3cccc[c:20]3[O:10]2)C(C)C 10=20;20,21=21
5486

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t25\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2[cH:20][cH:21]ccc2)(C(C)C)[O-:10]>>CCO.CC(C)C(=O)[C@H](c1ccccc1)[C@]2(Cc3ccc[cH-:21][cH:20]3[O:10]2)C(C)C 10=20;20,21=21
5486

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '52\tsigma\t25\t2; 26\tpi\t21\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[c:23]([cH:22]1)C[C@](C(C)C)([C@@H](c2ccccc2)C(=O)C(C)C)[O-:10].CCO>>[H:20][O:10][C@@](C[c-:23]=cc=c[c:21]=[cH:22])(C(C)C)[C@@H](c1ccccc1)C(=O)C(C)C.CCO 10=20;20,21=21,22;22,23=23
5486

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '27\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)([CH:20]([CH3:21])C)[O-:10]>>[CH3-:21].CCO.C[CH:20]1[C@@]([O:10]1)(Cc2ccccc2)[C@@H](c3ccccc3)C(=O)C(C)C 10=20;20,21=21
5486

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '47\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](c1ccccc1)[C@](C(C)C)([C@@H](c2ccccc2)C(=O)C(C)C)[O-:10].CCO>>[H:20][O:10][C@@]([CH-:21]c1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CCO 10=20;20,21=21
5486

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][CH2:11][CH3:10].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-]>>[H:20][CH3:10].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-].[CH2+:11][O-:21] 10,11=10,20;20,21=21
5486

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=[O:10])[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-]>>[H:20][O+:10]=C(C(C)C)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-].CC[O-:21] 10=20;20,21=21
5486

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@:11](c1ccccc1)(C(=O)C(C)C)[C@](Cc2ccccc2)(C(C)C)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].CC(C)C(=O)[C@+:11](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-] 10,11=10,20;20,21=21
5486

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('13\tpi\t18\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H]([c:10]1[cH:11]cccc1)[C@](Cc2ccccc2)(C(C)C)[O-]>>[H:20][c:10](=cc=cc=[cH+:11])[C@@H](C(=O)C(C)C)[C@](Cc1ccccc1)(C(C)C)[O-].CC[O-:21] 10,11=10,20;20,21=21
5486

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('19\tsigma\t1\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@:10](Cc2ccccc2)(C(C)C)[O-:11]>>[H:20][C@@:10](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21].[O:11] 10,11=10,20;20,21=21
5486

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('27\tsigma\t28\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)([CH:10]([CH3:11])C)[O-]>>[H:20][CH:10](C)[C@@](Cc1ccccc1)([C@@H](c2ccccc2)C(=O)C(C)C)[O-].[CH3+:11].CC[O-:21] 10,11=10,20;20,21=21
5486

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('50\tsigma\t23\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cccc(c1)C[C@](C(C)C)([C@@H](c2ccccc2)C(=O)C(C)C)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccc[c+:11]c2)(C(C)C)[O-] 10,11=10,20;20,21=21
5486

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '33\tsigma\t11\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1[C@@H](C(=O)C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)C(=O)[C@H]([c:22]1[cH-:23]ccc[c:21]1)[C@](Cc2ccccc2)(C(C)C)O 10=20;20,21=21,22;22,23=23
5489

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t29\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1ccccc1[C@@H](C(=O)C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H-:21].CC[O:10][c:20]1ccccc1[C@@H](C(=O)C(C)C)[C@](Cc2ccccc2)(C(C)C)O 10=20;20,21=21
5489

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].CC(C)C(=O)[C@H](c1[cH:21][cH:20]ccc1)[C@](Cc2ccccc2)(C(C)C)O>>CC[O:10][cH:20]1[cH-:21]c(ccc1)[C@@H](C(=O)C(C)C)[C@](Cc2ccccc2)(C(C)C)O 10=20;20,21=21
5489

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[CH:20](C)[C:21](=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O>>CC[O:10][CH:20](C)C.CC(C)[C@@](Cc1ccccc1)([C@H]([C-:21]=O)c2ccccc2)O 10=20;20,21=21
5489

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 15\tsigma\t23\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](c1ccccc1)(C(=O)C(C)C)[C@:22](Cc2ccccc2)([CH:23](C)C)O.CC[O-:10]>>[H:20][O:10]CC.C[CH-:23]C.CC(C)C(=O)[C@@:21](=[C@:22](Cc1ccccc1)O)c2ccccc2 10=20;20,21=21,22;22,23=23
5489

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '48\tsigma\t23\t2; 15\tsigma\t26\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][C:21](C)(C)[C@@:22](Cc1ccccc1)([C@@H](c2ccccc2)C(=O)C(C)C)[OH:23].CC[O-:10]>>[H:20][O:10]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@:22](=[C:21](C)C)Cc2ccccc2.[OH-:23] 10=20;20,21=21,22;22,23=23
5489

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '41\tsigma\t16\t2; 17\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][CH:21]([c:22]1cccc[cH:23]1)[C@](C(C)C)([C@@H](c2ccccc2)C(=O)C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@]([CH:21]=[c:22]2[cH-:23]cccc2)(C(C)C)O 10=20;20,21=21,22;22,23=23
5489

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tpi\t17\t2; 18\tpi\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C CC[O-:10].CC(C)C(=O)[C@H](c1ccccc1)[C@](C[c:21]2[cH:20]cc[cH:23][cH:22]2)(C(C)C)O>>[cH-:23]=cc=[cH:20][O:10]CC.[cH:22]=[c:21]C[C@](C(C)C)([C@@H](c1ccccc1)C(=O)C(C)C)O 10=20;20,21=21,22;22,23=23
5489

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tpi\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](c1c[cH:10][cH:11]cc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-]>>[H:20][cH:10]=cc(=cc=[cH+:11])[C@@:21](=[C:22](C(C)C)[O-:23])[C@](Cc1ccccc1)(C(C)C)O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5489

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t26\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@:10](Cc2ccccc2)(C(C)C)[OH:11].CC[O-]>>[H:20][C@@:10](Cc1ccccc1)(C(C)C)[C@:21](=[C:22](C(C)C)[O-:23])c2ccccc2.CC[O-].[OH+:11] 10,11=10,20;20,21=21,22;22,23=23
5489

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('21\tpi\t20\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2c[cH:10][cH:11]cc2)(C(C)C)O.CC[O-]>>[H:20][cH:10]=cc(=cc=[cH+:11])C[C@](C(C)C)([C@:21](=[C:22](C(C)C)[O-:23])c1ccccc1)O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5489

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('23\tsigma\t24\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)([CH:10]([CH3:11])C)O.CC[O-]>>[H:20][CH:10](C)[C@@](Cc1ccccc1)([C@:21](=[C:22](C(C)C)[O-:23])c2ccccc2)O.[CH3+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5489

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t35\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10].CCO>>[H-:21].CCO.CC1[CH2:20][O:10][C@@]([C@@H](C1=O)c2ccccc2)(Cc3ccccc3)C(C)C 10=20;20,21=21
5492

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tpi\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C CCO.CC(C)[C:21](=[O:20])[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>CCO.CC(C)[C-:21]1[C@H]([C@]([O:10][O:20]1)(Cc2ccccc2)C(C)C)c3ccccc3 10=20;20,21=21
5492

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tpi\t14\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C CCO.CC(C)C(=O)[C@@H](c1ccc[cH:20][cH:21]1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[cH-:21]=c1ccc[cH:20][O:10][C@@]([C@H]1C(=O)C(C)C)(Cc2ccccc2)C(C)C.CCO 10=20;20,21=21
5492

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '17\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO.CC(C)C(=O)[C@@H](c1[cH:21][cH:20]ccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>CCO.CC(C)C(=O)[C@H]1c2[cH-:21][cH:20](ccc2)[O:10][C@@]1(Cc3ccccc3)C(C)C 10=20;20,21=21
5492

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tpi\t17\t2; 18\tpi\t13\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CCO.CC(C)C(=O)[C@@H]([c:23]1[cH:22][cH:21][cH:20]cc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[cH:22]=[cH:21].CCO.CC(C)C(=O)[C@H]1[c-:23]cc[cH:20][O:10][C@@]1(Cc2ccccc2)C(C)C 10=20;20,21=21,22;22,23=23
5492

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t49\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccccc1C[C@](C(C)C)([C@H](c2ccccc2)C(=O)C(C)C)[O-:10].CCO>>[H-:21].CCO.CC(C)C(=O)[C@@H](c1ccccc1)[C@]2(Cc3cccc[c:20]3[O:10]2)C(C)C 10=20;20,21=21
5492

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '55\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(C)[C@@](Cc1ccccc1)([C@H](c2ccccc2)C(=O)C(C)C)[O-:10].CCO>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)[CH2-:21])[C@H](c2ccccc2)C(=O)C(C)C.CCO 10=20;20,21=21
5492

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@@:19]([C@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@@:11](c1ccccc1)(C(=O)C(C)C)[C@](Cc2ccccc2)(C(C)C)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].CC(C)C(=O)[C@@+:11](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-] 10,11=10,20;20,21=21
5492

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tpi\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].CC(C)C(=O)[C@@H]([c:20]1[cH:21]cccc1)[C@](Cc2ccccc2)(C(C)C)O>>[cH-:21]=cc=cc=[c:20]([C@H](C(=O)C(C)C)[C@](Cc1ccccc1)(C(C)C)O)[O:10]CC 10=20;20,21=21
5495

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '35\tsigma\t13\t2; 12\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH:22](C)[C:23](=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.C[CH:22]=[CH2:21].CC(C)[C@@](Cc1ccccc1)([C@@H]([C-:23]=O)c2ccccc2)O 10=20;20,21=21,22;22,23=23
5495

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t23\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CC(C)C(=O)[C@@H](c1ccccc1)[C@:20](Cc2ccccc2)([CH:21](C)C)O>>CC[O:10][C@:20](Cc1ccccc1)([C@H](c2ccccc2)C(=O)C(C)C)O.C[CH-:21]C 10=20;20,21=21
5495

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t44\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1cccc(c1)C[C@](C(C)C)([C@H](c2ccccc2)C(=O)C(C)C)O.CC[O-:10]>>[H-:21].CC[O:10][c:20]1cccc(c1)C[C@](C(C)C)([C@H](c2ccccc2)C(=O)C(C)C)O 10=20;20,21=21
5495

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t45\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1)C[C@](C(C)C)([C@H](c2ccccc2)C(=O)C(C)C)O.CC[O-:10]>>[H-:21].CC[O:10][c:20]1ccc(cc1)C[C@](C(C)C)([C@H](c2ccccc2)C(=O)C(C)C)O 10=20;20,21=21
5495

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tpi\t22\t2; 21\tsigma\t46\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)C[C@](C(C)C)([C@H](c2ccccc2)C(=O)C(C)C)O.CC[O-:10]>>[H-:23].[cH:21]=[c:22]c=cc=[c:20](C[C@](C(C)C)([C@H](c1ccccc1)C(=O)C(C)C)O)[O:10]CC 10=20;20,21=21,22;22,23=23
5495

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t59\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C)[O-:10].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O>>[H-:21].C[CH:20]=[O:10].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O 10=20;20,21=21
5495

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1cc[cH:10][cH:11]c1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-]>>[H:20][cH:10]1ccc(c[cH+:11]1)[C@:21](=[C:22](C(C)C)[O-:23])[C@](Cc2ccccc2)(C(C)C)O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5495

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@:10]([CH2:11]c2ccccc2)(C(C)C)O.CC[O-]>>[H:20][C@@:10](C(C)C)([C@@:21](=[C:22](C(C)C)[O-:23])c1ccccc1)O.CC[O-].[CH2+:11]c1ccccc1 10,11=10,20;20,21=21,22;22,23=23
5495

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[CH:20](C)[C:21](=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>CCO.CC(C)[C@](Cc1ccccc1)([C@H]([C-:21]=O)c2ccccc2)[O:10][CH:20](C)C 10=20;20,21=21
5498

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t38\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](C)(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10].CCO>>[H-:21].CCO.CC(C)[C@@]1([C@H](C(=O)[C:20]([O:10]1)(C)C)c2ccccc2)Cc3ccccc3 10=20;20,21=21
5498

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '45\tsigma\t17\t2; 16\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)[C@@H](C(=O)C(C)C)[C@@](Cc2ccccc2)(C(C)C)[O-:10].CCO>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2c[cH-:23][cH:22][c:21]c2)C(=O)C(C)C.CCO 10=20;20,21=21,22;22,23=23
5498

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '45\tsigma\t17\t2; 18\tpi\t13\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[c:23]([cH:22]1)[C@@H](C(=O)C(C)C)[C@@](Cc2ccccc2)(C(C)C)[O-:10].CCO>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H]([c-:23]=cc=c[c:21]=[cH:22])C(=O)C(C)C.CCO 10=20;20,21=21,22;22,23=23
5498

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '23\tsigma\t24\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO.CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2cc[cH:21][cH:20]c2)(C(C)C)[O-:10]>>CCO.CC(C)C(=O)[C@H](c1ccccc1)[C@@]2(Cc3cc[cH-:21][cH:20](c3)[O:10]2)C(C)C 10=20;20,21=21
5498

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '42\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccccc1[C@@H](C(=O)C(C)C)[C@@](Cc2ccccc2)(C(C)C)[O-:10].CCO>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2cccc[c-:21]2)C(=O)C(C)C.CCO 10=20;20,21=21
5498

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '44\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1)[C@@H](C(=O)C(C)C)[C@@](Cc2ccccc2)(C(C)C)[O-:10].CCO>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2cc[c-:21]cc2)C(=O)C(C)C.CCO 10=20;20,21=21
5498

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('18\tpi\t13\t2; 11\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][O:21]CC.CC(C)[C:13](=O)[C@H:12]([c:11]1[cH:10]cccc1)[C@@](Cc2ccccc2)(C(C)C)[O-]>>[H:20][cH:10]=cc=cc=[c:11]=[C@@H:12][C@@](Cc1ccccc1)(C(C)C)[O-].CC[O-:21].CC(C)[C+:13]=O 10,11=10,20;12,13=11,12;20,21=21
5498

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('18\tpi\t13\t2; 11\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H:12]([c:11]1[cH:10]cccc1)[C@@:13](Cc2ccccc2)(C(C)C)[O-]>>[H:20][cH:10]=cc=cc=[c:11]=[C@H:12]C(=O)C(C)C.CC[O-:21].CC(C)[C@@+:13](Cc1ccccc1)[O-] 10,11=10,20;12,13=11,12;20,21=21
5498

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tpi\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccc[cH:11][cH:10]1)[C@@](Cc2ccccc2)(C(C)C)[O-]>>[H:20][cH:10]=c(c=cc=[cH+:11])[C@@H](C(=O)C(C)C)[C@@](Cc1ccccc1)(C(C)C)[O-].CC[O-:21] 10,11=10,20;20,21=21
5498

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('18\tpi\t13\t2; 14\tpi\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H]([c:11]1[cH:10]cc[cH:13][cH:12]1)[C@@](Cc2ccccc2)(C(C)C)[O-]>>[H:20][cH:10]=cc=[cH+:13].[cH:12]=[c:11][C@@H](C(=O)C(C)C)[C@@](Cc1ccccc1)(C(C)C)[O-].CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
5498

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('27\tsigma\t28\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)([CH:10]([CH3:11])C)[O-]>>[H:20][CH:10](C)[C@](Cc1ccccc1)([C@@H](c2ccccc2)C(=O)C(C)C)[O-].[CH3+:11].CC[O-:21] 10,11=10,20;20,21=21
5498

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CC(C)C(=O)[C@H:20](c1ccccc1)[C@@:21](Cc2ccccc2)(C(C)C)O>>CC[O:10][C@H:20](c1ccccc1)C(=O)C(C)C.CC(C)[C@@-:21](Cc1ccccc1)O 10=20;20,21=21
5501

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '55\tsigma\t26\t2; 15\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@:22]([CH2:23]c1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.CC[O-:10]>>[H:20][O:10]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@:22](=[O:21])C(C)C.[CH2-:23]c1ccccc1 10=20;20,21=21,22;22,23=23
5501

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '47\tsigma\t22\t2; 17\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1C[C@@](C(C)C)([C@@H](c2ccccc2)C(=O)C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@@](C[c:22]2[cH-:23]ccc[c:21]2)(C(C)C)O 10=20;20,21=21,22;22,23=23
5501

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '45\tsigma\t20\t2; 21\tsigma\t22\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)C[C@@](C(C)C)([C@@H](c2ccccc2)C(=O)C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@@](C[c]2[cH-:23][cH:22][c:21]cc2)(C(C)C)O 10=20;20,21=21,22;22,23=23
5501

---

[H:10045][c:10020]1[c:10021]([c:10022]([c:10017]([c:10018]([c:10019]1[H:10044])[H:10043])[C:10016]([H:10041])([H:10042])[C@:10015]([C@@:10003]([H:10004])([c:10006]2[c:10011]([c:10010]([c:10009]([c:10008]([c:10007]2[H:10029])[H:10030])[H:10031])[H:10032])[H:10033])[C:10001](=[O:10002])[C:10012]([H:10034])([C:10013]([H:10035])([H:10036])[H:10037])[C:10014]([H:10038])([H:10039])[H:10040])([C:10023]([H:10048])([C:10024]([H:10049])([H:10050])[H:10051])[C:10025]([H:10052])([H:10053])[H:10054])[O:10026][H:10055])[H:10047])[H:10046].[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.CC[O-:10].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O>>[H:20][O:10]CC.CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O.CC(C)[C:22](=[C@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.CC[O-].CC(C)[C:11](=O)[C@H:10](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O>>[H][C@:10]([H:20])(c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O.CC[O-].CC(C)[C+:11]=O.CC(C)[C:22](=[C@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5503

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[CH2:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>C[CH2:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
5504

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '32\tsigma\t3\t2; 2\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][OH:23].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[CH2:21]=[CH2:22].[OH-:23] 10=20;20,21=21,22;22,23=23
5504

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tpi\t9\t2; 11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][C@@:22](c1ccccc1)([C:21](=[O:20])C(C)C)[C@@](Cc2ccccc2)(C(C)C)[O-:10].CCO>>[H-:23].CCO.CC(C)[C:21]1=[C@:22]([C@@]([O:10][O:20]1)(Cc2ccccc2)C(C)C)c3ccccc3 10=20;20,21=21,22;22,23=23
5504

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tpi\t18\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C CCO.CC(C)C(=O)[C@@H]([c:20]1[cH:21]cccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[cH-:21]=cc=cc=[c:20]1[C@@H]([C@@]([O:10]1)(Cc2ccccc2)C(C)C)C(=O)C(C)C.CCO 10=20;20,21=21
5504

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '24\tpi\t25\t2; 26\tpi\t21\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CCO.CC(C)C(=O)[C@@H](c1ccccc1)[C@@](C[c:23]2[cH:22][cH:21][cH:20]cc2)(C(C)C)[O-:10]>>[cH:21]=[cH:22].CCO.CC(C)C(=O)[C@@H](c1ccccc1)[C@@]2(C[c-:23]cc[cH:20][O:10]2)C(C)C 10=20;20,21=21,22;22,23=23
5504

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tpi\t9\t2; 11\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][C@@:12](c1ccccc1)([C:11](=[O:10])C(C)C)[C@@](Cc2ccccc2)(C(C)C)[O-].[H:20][O:21]CC>>[H+:13].[H:20][O:10][C:11](=[C@@:12](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-])C(C)C.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
5504

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tpi\t16\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1c[cH:10][cH:11]cc1)[C@@](Cc2ccccc2)(C(C)C)[O-]>>[H:20][cH:10]=cc(=cc=[cH+:11])[C@H](C(=O)C(C)C)[C@@](Cc1ccccc1)(C(C)C)[O-].CC[O-:21] 10,11=10,20;20,21=21
5504

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tsigma\t18\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1[cH:11][cH:10]ccc1)[C@@](Cc2ccccc2)(C(C)C)[O-]>>[H:20][cH:10]1cccc([cH+:11]1)[C@H](C(=O)C(C)C)[C@@](Cc2ccccc2)(C(C)C)[O-].CC[O-:21] 10,11=10,20;20,21=21
5504

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('23\tsigma\t24\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2cc[cH:11][cH:10]c2)(C(C)C)[O-]>>[H:20][cH:10]1cc(cc[cH+:11]1)C[C@@](C(C)C)([C@H](c2ccccc2)C(=O)C(C)C)[O-].CC[O-:21] 10,11=10,20;20,21=21
5504

---

[H:51][c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:50])[H:49])[C:20]([H:47])([H:48])[C@:19]([C@:11]([H:12])([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:42])[H:43])[H:44])[H:45])[H:46])[C:9](=[O:10])[C:5]([H:38])([C:4]([H:35])([H:36])[H:37])[C:8]([H:39])([H:40])[H:41])([C:27]([H:54])([C:28]([H:55])([H:56])[H:57])[C:29]([H:58])([H:59])[H:60])[O-:1])[H:53])[H:52].[H:32][C:3]([H:33])([H:34])[C:2]([H:30])([H:31])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('50\tsigma\t23\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cccc(c1)C[C@@](C(C)C)([C@H](c2ccccc2)C(=O)C(C)C)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccc[c+:11]c2)(C(C)C)[O-] 10,11=10,20;20,21=21
5504

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:21][CH:20](C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O>>[CH3-:21].CC[O:10][CH:20](C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O 10=20;20,21=21
5507

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 12\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].[CH3:23][CH:22](C)[C:21](=[O:20])[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O>>[CH3-:23].CC[O:10][O:20][C:21](=[CH:22]C)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O 10=20;20,21=21,22;22,23=23
5507

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 15\tsigma\t26\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][C@@:21](c1ccccc1)(C(=O)C(C)C)[C@@:22](Cc2ccccc2)(C(C)C)[OH:23].CC[O-:10]>>[H:20][O:10]CC.CC(C)[C@:22](=[C@:21](c1ccccc1)C(=O)C(C)C)Cc2ccccc2.[OH-:23] 10=20;20,21=21,22;22,23=23
5507

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '26\tsigma\t55\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O:20][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.CC[O-:10]>>[H-:21].CC[O:10][O:20][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C 10=20;20,21=21
5507

---

[H:45][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:44])[H:43])[C:16]([H:41])([H:42])[C@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:29])[H:30])[H:31])[H:32])[H:33])[C:1](=[O:2])[C:12]([H:34])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:23]([H:48])([C:24]([H:49])([H:50])[H:51])[C:25]([H:52])([H:53])[H:54])[O:26][H:55])[H:47])[H:46].[H:56][C:27]([H:57])([H:58])[C:28]([H:59])([H:60])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('22\tpi\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C:22](=[C@@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](C[c:11]2[cH:10]cccc2)(C(C)C)O.CC[O-]>>[H:20][cH:10]=cc=cc=[c+:11]C[C@@](C(C)C)([C@@:21](=[C:22](C(C)C)[O-:23])c1ccccc1)O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5507

---

[H:18][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:17])[H:16])[C:3]([H:4])([H:15])[C:1](=[O:2])[C:12]([H:21])([H:22])[H:23])[H:20])[H:19].[H:24][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C[C:21](=O)[CH2:20]c1ccccc1>>CC[O:10][CH2:20]c1ccccc1.C[C-:21]=O 10=20;20,21=21
5510

---

[H:18][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:17])[H:16])[C:3]([H:4])([H:15])[C:1](=[O:2])[C:12]([H:21])([H:22])[H:23])[H:20])[H:19].[H:24][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t7\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1CC(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)Cc1c[cH][cH-:23][cH:22][c:21]1 10=20;20,21=21,22;22,23=23
5510

---

[H:18][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:17])[H:16])[C:3]([H:4])([H:15])[C:1](=[O:2])[C:12]([H:21])([H:22])[H:23])[H:20])[H:19].[H:24][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])Cc1ccccc1>>CC[O:10][C:20](C)(Cc1ccccc1)[O-:21] 10=20;20,21=21
5510

---

[H:18][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:17])[H:16])[C:3]([H:4])([H:15])[C:1](=[O:2])[C:12]([H:21])([H:22])[H:23])[H:20])[H:19].[H:24][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([c:10]1cccc[cH:11]1)[C:22](=[O:23])C.CC[O-]>>[H:20][c:10]1(cccc[cH+:11]1)[CH:21]=[C:22](C)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5510

---

[H:18][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:17])[H:16])[C:3]([H:4])([H:15])[C:1](=[O:2])[C:12]([H:21])([H:22])[H:23])[H:20])[H:19].[H:24][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](c1cc[cH:10][cH:11]c1)[C:22](=[O:23])C.CC[O-]>>[H:20][cH:10]1ccc(c[cH+:11]1)[CH:21]=[C:22](C)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5510

---

[H:18][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:17])[H:16])[C:3]([H:4])([H:15])[C:1](=[O:2])[C:12]([H:21])([H:22])[H:23])[H:20])[H:19].[H:24][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C.[CH3:11][CH2:10][O-]>>[H:20][CH2:10][O-].[CH3+:11].C[C:22](=[CH:21]c1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5510

---

[H:18][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:17])[H:16])[C:3]([H:4])([H:15])[C:1](=[O:2])[C:12]([H:21])([H:22])[H:23])[H:20])[H:19].[H:24][C:13]([H:25])([H:26])[C:14]([H:27])([H:28])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('24\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])C>>[H:20][H:10].C[C:22](=[CH:21]c1ccccc1)[O-:23].[CH2+:11]C[O-] 10,11=10,20;20,21=21,22;22,23=23
5510

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C:C CC(=O)C[c:20]1cccc[cH:21]1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>CC(=O)C[c:20]1([cH-:21]cccc1)[CH:10](c2ccccc2)[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21
5513

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C:C CC(=O)C[c:21]1cccc[cH:20]1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>CC(=O)C[c-:21]1cccc[cH:20]1[CH:10](c2ccccc2)[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21
5513

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C:C CC(=O)Cc1cc[cH:20][cH:21]c1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>CC(=O)Cc1c[cH-:21][cH:20](cc1)[CH:10](c2ccccc2)[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21
5513

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '15\tpi\t20\t2; 19\tpi\t18\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C > π^*_C-C CC(=O)Cc1ccccc1.C/[C:11](=[CH:10]\[c:20]1[cH:21][cH:22][cH:23]cc1)/[O-:12]>>[cH-:23]=cc=[c:20]=[CH:10][C:11](=[O:12])C.[cH:22]=[cH:21].CC(=O)Cc1ccccc1 10,11=10,20;12=11;20,21=21,22;22,23=23
5513

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2; 15\tpi\t20\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
π_C-C > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:10](=[CH:11]\[c:12]1[cH:13]cccc1)/[O-]>>[cH+:13]=cc=cc=[c:12]=[CH:11][C:10](C)([C:20](C)(Cc1ccccc1)[O-:21])[O-] 10,11=10,20;12,13=11,12;20,21=21
5513

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('21\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][C:20](=[O:21])Cc1ccccc1.C/C(=C\c1ccccc1)/[O-]>>[H:10][C:20]([CH2+:11])(Cc1ccccc1)[O-:21].C/C(=C\c1ccccc1)/[O-] 10,11=10,20;20,21=21
5513

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('26\tsigma\t6\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1ccccc1C[C:20](=[O:21])C.C/C(=C\c1ccccc1)/[O-]>>[H:10][C:20](C)(Cc1cccc[c+:11]1)[O-:21].C/C(=C\c1ccccc1)/[O-] 10,11=10,20;20,21=21
5513

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('31\tsigma\t14\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11]/C(=C\c1ccccc1)/[O-].C[C:20](=[O:21])Cc1ccccc1>>[H:10][C:20](C)(Cc1ccccc1)[O-:21].[CH2+:11]/C(=C\c1ccccc1)/[O-] 10,11=10,20;20,21=21
5513

---

[H:10037][c:10018]1[c:10019]([c:10020]([c:10015]([c:10016]([c:10017]1[H:10036])[H:10035])/[C:10007](=[C:10008](\[C:10014]([H:10031])([H:10032])[H:10033])/[O-:10009])/[H:10034])[H:10039])[H:10038].[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10007\tpi\t10008\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/C(=C\c1ccccc1)/[O-].C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C/C(=C\c1ccccc1)/[O-].C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C CC(=O)Cc1ccccc1.C/[C:21](=[CH:20]\c1ccccc1)/[O-].C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C-:21]([CH:20](c1ccccc1)[CH:10](c2ccccc2)[C:11](=[O:12])C)[O-].CC(=O)Cc1ccccc1 10,11=10,20;12=11;20,21=21
5514

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '35\tsigma\t13\t2; 12\tsigma\t34\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][c:21]1cccc([c:22]1[H:23])[C@@H](C(=O)C)[C@](C)(Cc2ccccc2)[O-:10].CCO>>[H-:23].[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccc[c:21][c:22]2)C(=O)C.CCO 10=20;20,21=21,22;22,23=23
5516

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t35\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cccc(c1)[C@@H](C(=O)C)[C@](C)(Cc2ccccc2)[O-:10].CCO>>[H-:21].CCO.CC(=O)[C@@H]1c2ccc[c:20](c2)[O:10][C@@]1(C)Cc3ccccc3 10=20;20,21=21
5516

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '42\tsigma\t19\t2; 20\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][CH:21]([c:22]1cccc[cH:23]1)[C@@](C)([C@@H](c2ccccc2)C(=O)C)[O-:10].CCO>>[H:20][O:10][C@@](C)([CH:21]=[c:22]1[cH-:23]cccc1)[C@@H](c2ccccc2)C(=O)C.CCO 10=20;20,21=21,22;22,23=23
5516

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][CH2:11][CH3:10].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-]>>[H:20][CH3:10].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-].[CH2+:11][O-:21] 10,11=10,20;20,21=21
5516

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tpi\t5\t2; 9\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][C@:12](c1ccccc1)([C:11](=[O:10])C)[C@](C)(Cc2ccccc2)[O-].[H:20][O:21]CC>>[H+:13].[H:20][O:10][C:11](=[C@:12](c1ccccc1)[C@](C)(Cc2ccccc2)[O-])C.CC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
5516

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('13\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1cc[cH:11][cH:10]c1)[C@](C)(Cc2ccccc2)[O-]>>[H:20][cH:10]1cc(cc[cH+:11]1)[C@@H](C(=O)C)[C@](C)(Cc2ccccc2)[O-].CC[O-:21] 10,11=10,20;20,21=21
5516

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@:10](C)([CH2:11]c2ccccc2)[O-]>>[H:20][C@:10](C)([C@@H](c1ccccc1)C(=O)C)[O-].CC[O-:21].[CH2+:11]c1ccccc1 10,11=10,20;20,21=21
5516

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('25\tsigma\t24\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2[cH:10][cH:11]ccc2)[O-]>>[H:20][cH:10]1[cH+:11]cccc1C[C@@](C)([C@@H](c2ccccc2)C(=O)C)[O-].CC[O-:21] 10,11=10,20;20,21=21
5516

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsigma\t17\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@:11](C)(Cc2ccccc2)[O-:10]>>[H:20][O-:10].CC[O-:21].CC(=O)[C@H](c1ccccc1)[C@+:11](C)Cc2ccccc2 10,11=10,20;20,21=21
5516

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@@:13]([C:14]([H:33])([H:34])[H:35])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CC(=O)[C@H:21]([c:20]1ccccc1)[C@](C)(Cc2ccccc2)O>>CC[O:10][c:20]1ccccc1.CC(=O)[C@@H-:21][C@](C)(Cc1ccccc1)O 10=20;20,21=21
5519

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@@:13]([C:14]([H:33])([H:34])[H:35])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].CC(=O)[C@H]([c:21]1[cH:20]cccc1)[C@](C)(Cc2ccccc2)O>>CC[O:10][cH:20]=cc=cc=[c-:21][C@@H](C(=O)C)[C@](C)(Cc1ccccc1)O 10=20;20,21=21
5519

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@@:13]([C:14]([H:33])([H:34])[H:35])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CC(=O)[C@H:21](c1ccccc1)[C@:20](C)(Cc2ccccc2)O>>CC[O:10][C@@:20](C)(Cc1ccccc1)O.CC(=O)[C@@H-:21]c1ccccc1 10=20;20,21=21
5519

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@@:13]([C:14]([H:33])([H:34])[H:35])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '43\tsigma\t22\t2; 13\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@@:22]([CH3:23])(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:10]>>[H:20][O:10]CC.[CH3-:23].CC(=O)[C@H](c1ccccc1)[C@@:22](=[O:21])Cc2ccccc2 10=20;20,21=21,22;22,23=23
5519

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@@:13]([C:14]([H:33])([H:34])[H:35])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][C@:21]([c:11]1cccc[cH:10]1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.CC[O-]>>[H:20][cH:10]1cccc[c+:11]1[C@@:21](=[C:22](C)[O-:23])[C@](C)(Cc2ccccc2)O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5519

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@@:13]([C:14]([H:33])([H:34])[H:35])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@:10]([CH3:11])(Cc2ccccc2)O.CC[O-]>>[H:20][C@:10](Cc1ccccc1)([C@:21](=[C:22](C)[O-:23])c2ccccc2)O.[CH3+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5519

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@@:13]([C:14]([H:33])([H:34])[H:35])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)([CH2:10][c:11]2ccccc2)O.CC[O-]>>[H:20][CH2:10][C@@](C)([C@:21](=[C:22](C)[O-:23])c1ccccc1)O.CC[O-].c1cc[c+:11]cc1 10,11=10,20;20,21=21,22;22,23=23
5519

---

[H:10040][c:10019]1[c:10020]([c:10021]([c:10016]([c:10017]([c:10018]1[H:10039])[H:10038])[C:10015]([H:10036])([H:10037])[C@@:10013]([C:10014]([H:10033])([H:10034])[H:10035])([C@@:10003]([H:10004])([c:10006]2[c:10011]([c:10010]([c:10009]([c:10008]([c:10007]2[H:10025])[H:10026])[H:10027])[H:10028])[H:10029])[C:10001](=[O:10002])[C:10012]([H:10030])([H:10031])[H:10032])[O:10022][H:10043])[H:10042])[H:10041].[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@@:13]([C:14]([H:33])([H:34])[H:35])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10013\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.CC[O-:10].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)O>>[H:20][O:10]CC.CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)O.C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.CC[O-].C[C:11](=[O:10])[C@H:12](c1ccccc1)[C@:13](C)(Cc2ccccc2)O>>[H:20][O:10][C:11](=[C@@H:12]c1ccccc1)C.CC[O-].C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23].C[C@+:13](Cc1ccccc1)O 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5521

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t2\t2; 7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-H [H:20][CH:21](C)[O:22][H:23].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H-:23].[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.C[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
5522

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2; 5\tpi\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)[O-:10].CCO>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@:21](=[C:22](C)[O-:23])c2ccccc2.CCO 10=20;20,21=21,22;22,23=23
5522

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tpi\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C CCO.C[C:21](=[O:20])[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>CCO.C[C-:21]1[C@H]([C@]([O:10][O:20]1)(C)Cc2ccccc2)c3ccccc3 10=20;20,21=21
5522

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C[C:21](=O)[C@@H:20](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>CCO.C[C-:21]=O.C[C@@]1([C@H:20]([O:10]1)c2ccccc2)Cc3ccccc3 10=20;20,21=21
5522

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tpi\t5\t2; 9\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO.C[C:21](=[O:20])[C@@H:22]([c:23]1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>CCO.C[C:21]1=[C@H:22][C@]([O:10][O:20]1)(C)Cc2ccccc2.c1cc[c-:23]cc1 10=20;20,21=21,22;22,23=23
5522

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tpi\t5\t2; 9\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO.C[C:21](=[O:20])[C@@H:22](c1ccccc1)[C@:23](C)(Cc2ccccc2)[O-:10]>>CCO.C[C@-:23](Cc1ccccc1)[O:10][O:20][C:21](=[C@@H:22]c2ccccc2)C 10=20;20,21=21,22;22,23=23
5522

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tpi\t11\t2; 12\tpi\t13\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CCO.CC(=O)[C@@H]([c:21]1[cH:20]cc[cH:23][cH:22]1)[C@](C)(Cc2ccccc2)[O-:10]>>[cH-:23]=cc=[cH:20][O:10][C@@](C)(Cc1ccccc1)[C@H]([c:21]=[cH:22])C(=O)C.CCO 10=20;20,21=21,22;22,23=23
5522

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t35\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cccc(c1)[C@H](C(=O)C)[C@](C)(Cc2ccccc2)[O-:10].CCO>>[H-:21].CCO.CC(=O)[C@H]1c2ccc[c:20](c2)[O:10][C@@]1(C)Cc3ccccc3 10=20;20,21=21
5522

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tsigma\t44\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccccc1C[C@@](C)([C@H](c2ccccc2)C(=O)C)[O-:10].CCO>>[H-:21].CCO.CC(=O)[C@@H](c1ccccc1)[C@@]2(Cc3cccc[c:20]3[O:10]2)C 10=20;20,21=21
5522

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('36\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1ccc(cc1)[C@H](C(=O)C)[C@](C)(Cc2ccccc2)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].CC(=O)[C@@H](c1cc[c+:11]cc1)[C@](C)(Cc2ccccc2)[O-] 10,11=10,20;20,21=21
5522

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('42\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](c1ccccc1)[C@@](C)([C@H](c2ccccc2)C(=O)C)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].CC(=O)[C@@H](c1ccccc1)[C@](C)([CH+:11]c2ccccc2)[O-] 10,11=10,20;20,21=21
5522

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:10028][C:10003]([H:10029])([H:10030])[C:10002]([H:10026])([H:10027])[O:10007][H:10006].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10006\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCO.CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CCO.CC[O-:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][O:10]CC.[H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-]>>[H+:11].[H:20][O:10]CC.CC[O-:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-] 10,11=10,20;20,21=21
5524

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@@:13]([C:14]([H:33])([H:34])[H:35])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '26\tsigma\t8\t2; 7\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)[C@H](C(=O)C)[C@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[C@@H]([c-:23]1[cH]cc[c:21][cH:22]1)[C@](C)(Cc2ccccc2)O 10=20;20,21=21,22;22,23=23
5525

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@@:13]([C:14]([H:33])([H:34])[H:35])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t11\t2; 10\tpi\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1[C@H](C(=O)C)[C@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.[cH-:23]=cc=c([c:21]=[cH:22])[C@H](C(=O)C)[C@](C)(Cc1ccccc1)O 10=20;20,21=21,22;22,23=23
5525

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@@:13]([C:14]([H:33])([H:34])[H:35])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tpi\t21\t2; 20\tpi\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C CC[O-:10].CC(=O)[C@@H](c1ccccc1)[C@](C)(C[c:20]2[cH:21][cH:22][cH:23]cc2)O>>[cH-:23]=cc=[c:20](C[C@@](C)([C@H](c1ccccc1)C(=O)C)O)[O:10]CC.[cH:22]=[cH:21] 10=20;20,21=21,22;22,23=23
5525

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@@:13]([C:14]([H:33])([H:34])[H:35])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccc[cH:11][cH:10]1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.CC[O-]>>[H:20][cH:10]=c(c=cc=[cH+:11])[C@:21](=[C:22](C)[O-:23])[C@](C)(Cc1ccccc1)O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5525

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@@:13]([C:14]([H:33])([H:34])[H:35])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('47\tsigma\t24\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C)[O-].[H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O>>[H:20][H:10].C[CH+:11][O-].C[C:22](=[C@@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5525

---

[H:10040][c:10019]1[c:10020]([c:10021]([c:10016]([c:10017]([c:10018]1[H:10039])[H:10038])[C:10015]([H:10036])([H:10037])[C@@:10013]([C:10014]([H:10033])([H:10034])[H:10035])([C@:10003]([H:10004])([c:10006]2[c:10011]([c:10010]([c:10009]([c:10008]([c:10007]2[H:10025])[H:10026])[H:10027])[H:10028])[H:10029])[C:10001](=[O:10002])[C:10012]([H:10030])([H:10031])[H:10032])[O:10022][H:10043])[H:10042])[H:10041].[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@@:13]([C:14]([H:33])([H:34])[H:35])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.CC[O-:10].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)O>>[H:20][O:10]CC.CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)O.C[C:22](=[C@@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][C@@:11](c1ccccc1)(C(=O)C)[C@](C)(Cc2ccccc2)O.[H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.CC[O-]>>[H:10][H:20].CC[O-].C[C:22](=[C@@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23].CC(=O)[C@@+:11](c1ccccc1)[C@](C)(Cc2ccccc2)O 10,11=10,20;20,21=21,22;22,23=23
5527

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '7\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_O-C C[CH2:21][OH:20].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>C[CH2-:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O:10][OH:20] 10=20;20,21=21
5528

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '31\tsigma\t4\t2; 5\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[C@H:23](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10].CCO>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H-:23]c2ccccc2.CCO.[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
5528

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tpi\t5\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_O=C CCO.C[C:21](=[O:20])[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>CCO.C[C-:21]1[C@@H]([C@@]([O:10][O:20]1)(C)Cc2ccccc2)c3ccccc3 10=20;20,21=21
5528

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tpi\t11\t2; 9\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C CCO.CC(=O)[C@H:22]([c:21]1[cH:20]cccc1)[C@@:23](C)(Cc2ccccc2)[O-:10]>>CCO.C[C@@-:23](Cc1ccccc1)[O:10][cH:20]=cc=cc=[c:21]=[C@H:22]C(=O)C 10=20;20,21=21,22;22,23=23
5528

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2; 11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][C@:21]([c:22]1cccc[cH:23]1)(C(=O)C)[C@@](C)(Cc2ccccc2)[O-:10].CCO>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@:21](=[c:22]2[cH-:23]cccc2)C(=O)C.CCO 10=20;20,21=21,22;22,23=23
5528

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '34\tsigma\t12\t2; 13\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1[C@@H](C(=O)C)[C@@](C)(Cc2ccccc2)[O-:10].CCO>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2c[cH][cH-:23][cH:22][c:21]2)C(=O)C.CCO 10=20;20,21=21,22;22,23=23
5528

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2; 17\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](c1ccccc1)(C(=O)C)[C@@:22](C)([CH2:23]c2ccccc2)[O-:10].CCO>>[H:20][O:10][C@@:22](=[C@@:21](c1ccccc1)C(=O)C)C.CCO.[CH2-:23]c1ccccc1 10=20;20,21=21,22;22,23=23
5528

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '48\tsigma\t25\t2; 20\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[CH2:23][C@](C)([C@@H](c2ccccc2)C(=O)C)[O-:10].CCO>>[H:20][O:10][C@](C)([CH2-:23])[C@@H](c1ccccc1)C(=O)C.CCO.c1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
5528

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '42\tsigma\t19\t2; 20\tpi\t25\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][CH:21]([c:22]1[cH:23]cccc1)[C@](C)([C@@H](c2ccccc2)C(=O)C)[O-:10].CCO>>[H:20][O:10][C@](C)([CH:21]=[c:22]=cc=cc=[cH-:23])[C@@H](c1ccccc1)C(=O)C.CCO 10=20;20,21=21,22;22,23=23
5528

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tpi\t20\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C CCO.CC(=O)[C@H](c1ccccc1)[C@@](C)(C[c:21]2[cH:20]cccc2)[O-:10]>>CCO.CC(=O)[C@H](c1ccccc1)[C@]2(C[c-:21]cccc[cH:20][O:10]2)C 10=20;20,21=21
5528

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '23\tpi\t24\t2; 25\tpi\t20\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CCO.CC(=O)[C@H](c1ccccc1)[C@@](C)(C[c:23]2[cH:22][cH:21][cH:20]cc2)[O-:10]>>[cH:21]=[cH:22].CCO.CC(=O)[C@H](c1ccccc1)[C@]2(C[c-:23]cc[cH:20][O:10]2)C 10=20;20,21=21,22;22,23=23
5528

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '42\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](c1ccccc1)[C@](C)([C@@H](c2ccccc2)C(=O)C)[O-:10].CCO>>[H:20][O:10][C@](C)([CH-:21]c1ccccc1)[C@@H](c2ccccc2)C(=O)C.CCO 10=20;20,21=21
5528

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]CC.CC(=[O:10])[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-]>>[H:20][O+:10]=C(C)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-].CC[O-:21] 10=20;20,21=21
5528

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@@:10](C)([CH2:11]c2ccccc2)[O-]>>[H:20][C@@:10](C)([C@@H](c1ccccc1)C(=O)C)[O-].CC[O-:21].[CH2+:11]c1ccccc1 10,11=10,20;20,21=21
5528

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('42\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](c1ccccc1)[C@](C)([C@@H](c2ccccc2)C(=O)C)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].CC(=O)[C@H](c1ccccc1)[C@@](C)([CH+:11]c2ccccc2)[O-] 10,11=10,20;20,21=21
5528

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@:13]([C:14]([H:33])([H:34])[H:35])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CC(=O)[C@H](c1ccccc1)[C@@](C)([CH2:21][c:20]2ccccc2)O>>CC[O:10][c:20]1ccccc1.CC(=O)[C@H](c1ccccc1)[C@@](C)([CH2-:21])O 10=20;20,21=21
5531

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@:13]([C:14]([H:33])([H:34])[H:35])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC[O-:10].CC(=O)[C@H](c1ccccc1)[C@@:21](C)(Cc2ccccc2)[OH:20]>>CC[O:10][OH:20].C[C@@-:21](Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C 10=20;20,21=21
5531

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[CH2:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>C[CH2:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
5534

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '6\tsigma\t7\t2; 2\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][CH2:22][CH3:23].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[CH3-:23].[CH2:22]=[O:21] 10=20;20,21=21,22;22,23=23
5534

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.CC(=O)[C@@H](c1ccccc1)[C@@](C)([CH2:20][c:21]2ccccc2)[O-:10]>>CCO.CC(=O)[C@@H](c1ccccc1)[C@]2([CH2:20][O:10]2)C.c1cc[c-:21]cc1 10=20;20,21=21
5534

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '48\tsigma\t25\t2; 20\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[CH2:23][C@](C)([C@H](c2ccccc2)C(=O)C)[O-:10].CCO>>[H:20][O:10][C@](C)([CH2-:23])[C@H](c1ccccc1)C(=O)C.CCO.c1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
5534

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t23\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO.CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2cc[cH:21][cH:20]c2)[O-:10]>>CCO.CC(=O)[C@@H](c1ccccc1)[C@]2(Cc3cc[cH-:21][cH:20](c3)[O:10]2)C 10=20;20,21=21
5534

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '24\tsigma\t25\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO.CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2[cH:21][cH:20]ccc2)[O-:10]>>CCO.CC(=O)[C@@H](c1ccccc1)[C@]2(Cc3[cH-:21][cH:20](ccc3)[O:10]2)C 10=20;20,21=21
5534

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][CH2:10][CH3:11].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-]>>[H:20][CH2:10][O-:21].[CH3+:11].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-] 10,11=10,20;20,21=21
5534

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][CH2:11][CH3:10].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-]>>[H:20][CH3:10].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-].[CH2+:11][O-:21] 10,11=10,20;20,21=21
5534

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tpi\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][O:21]CC.C[C:10](=[O:11])[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-]>>[H:20][C:10](C)([C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-])[O+:11].CC[O-:21] 10,11=10,20;20,21=21
5534

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H:11]([c:10]1ccccc1)[C@@](C)(Cc2ccccc2)[O-]>>[H:20][c:10]1ccccc1.CC[O-:21].CC(=O)[C@H+:11][C@@](C)(Cc1ccccc1)[O-] 10,11=10,20;20,21=21
5534

---

[H:46][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:45])[H:44])[C:19]([H:42])([H:43])[C@:17]([C:18]([H:39])([H:40])[H:41])([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])[C:5](=[O:8])[C:4]([H:31])([H:32])[H:33])[O-:1])[H:48])[H:47].[H:28][C:3]([H:29])([H:30])[C:2]([H:26])([H:27])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('20\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.CC(=O)[C@@H](c1ccccc1)[C@@](C)([CH2:11][c:10]2ccccc2)[O-]>>[H:20][c:10]1ccccc1.CC[O-:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)([CH2+:11])[O-] 10,11=10,20;20,21=21
5534

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@:13]([C:14]([H:33])([H:34])[H:35])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t6\t2; 3\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-C CC[O-:10].CC(=O)[C@@H:22]([c:21]1[cH:20]cccc1)[C@@:23](C)(Cc2ccccc2)O>>CC[O:10][cH:20]=cc=cc=[c:21]=[C@@H:22]C(=O)C.C[C@@-:23](Cc1ccccc1)O 10=20;20,21=21,22;22,23=23
5537

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@:13]([C:14]([H:33])([H:34])[H:35])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][C@@:21]([c:22]1cccc[cH:23]1)(C(=O)C)[C@@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[C@@:21](=[c:22]1[cH-:23]cccc1)[C@@](C)(Cc2ccccc2)O 10=20;20,21=21,22;22,23=23
5537

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@:13]([C:14]([H:33])([H:34])[H:35])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 12\tsigma\t30\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)O.CC[O-:10]>>[H-:23].CC[O:10][O:20][C:21](=[CH2:22])[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)O 10=20;20,21=21,22;22,23=23
5537

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@:13]([C:14]([H:33])([H:34])[H:35])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '42\tsigma\t21\t2; 16\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[CH2:23][C@](C)([C@H](c2ccccc2)C(=O)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[C@@H](c1ccccc1)[C@@](C)([CH2-:23])O.c1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
5537

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@:13]([C:14]([H:33])([H:34])[H:35])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t39\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1cccc(c1)C[C@](C)([C@H](c2ccccc2)C(=O)C)O.CC[O-:10]>>[H-:21].CC[O:10][c:20]1cccc(c1)C[C@](C)([C@H](c2ccccc2)C(=O)C)O 10=20;20,21=21
5537

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@:13]([C:14]([H:33])([H:34])[H:35])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tsigma\t43\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O:20][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.CC[O-:10]>>[H-:21].CC[O:10][O:20][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C 10=20;20,21=21
5537

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@:13]([C:14]([H:33])([H:34])[H:35])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t44\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C[O-:10].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)O>>[H-:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)O.[CH2:20]1C[O:10]1 10=20;20,21=21
5537

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@:13]([C:14]([H:33])([H:34])[H:35])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '38\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][c:21]1ccccc1C[C@](C)([C@H](c2ccccc2)C(=O)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2cccc[c-:21]2)O 10=20;20,21=21
5537

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@:13]([C:14]([H:33])([H:34])[H:35])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@:10](C)([CH2:11]c2ccccc2)O.CC[O-]>>[H:20][C@@:10](C)([C@@:21](=[C:22](C)[O-:23])c1ccccc1)O.CC[O-].[CH2+:11]c1ccccc1 10,11=10,20;20,21=21,22;22,23=23
5537

---

[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@:13]([C:14]([H:33])([H:34])[H:35])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('30\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11][C:22](=[O:23])[C@@:21]([H:20])(c1ccccc1)[C@@](C)(Cc2ccccc2)O.CC[O-]>>[H:20][H:10].CC[O-].C[C@@](Cc1ccccc1)([C@@:21](=[C:22]([CH2+:11])[O-:23])c2ccccc2)O 10,11=10,20;20,21=21,22;22,23=23
5537

---

[H:10040][c:10019]1[c:10020]([c:10021]([c:10016]([c:10017]([c:10018]1[H:10039])[H:10038])[C:10015]([H:10036])([H:10037])[C@:10013]([C:10014]([H:10033])([H:10034])[H:10035])([C@:10003]([H:10004])([c:10006]2[c:10011]([c:10010]([c:10009]([c:10008]([c:10007]2[H:10025])[H:10026])[H:10027])[H:10028])[H:10029])[C:10001](=[O:10002])[C:10012]([H:10030])([H:10031])[H:10032])[O:10022][H:10043])[H:10042])[H:10041].[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@:13]([C:14]([H:33])([H:34])[H:35])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.CC[O-:10].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)O>>[H:20][O:10]CC.CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)O.C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.CC[O-].CC(=O)[C@@H:10]([c:11]1ccccc1)[C@@](C)(Cc2ccccc2)O>>[H][C@@:10]([H:20])(C(=O)C)[C@@](C)(Cc1ccccc1)O.CC[O-].C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23].c1cc[c+:11]cc1 10,11=10,20;20,21=21,22;22,23=23
5539

---

[H:10040][c:10019]1[c:10020]([c:10021]([c:10016]([c:10017]([c:10018]1[H:10039])[H:10038])[C:10015]([H:10036])([H:10037])[C@:10013]([C:10014]([H:10033])([H:10034])[H:10035])([C@:10003]([H:10004])([c:10006]2[c:10011]([c:10010]([c:10009]([c:10008]([c:10007]2[H:10025])[H:10026])[H:10027])[H:10028])[H:10029])[C:10001](=[O:10002])[C:10012]([H:10030])([H:10031])[H:10032])[O:10022][H:10043])[H:10042])[H:10041].[H:40][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:39])[H:38])[C:15]([H:36])([H:37])[C@:13]([C:14]([H:33])([H:34])[H:35])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:25])[H:26])[H:27])[H:28])[H:29])[C:1](=[O:2])[C:12]([H:30])([H:31])[H:32])[O:22][H:43])[H:42])[H:41].[H:44][C:23]([H:45])([H:46])[C:24]([H:47])([H:48])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.CC[O-:10].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)O>>[H:20][O:10]CC.CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)O.C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_C:C > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.CC[O-].C[C:13](=O)[C@@H:12]([c:11]1cccc[cH:10]1)[C@@](C)(Cc2ccccc2)O>>[H:20][cH:10]1cccc[c:11]1=[C@H:12][C@@](C)(Cc2ccccc2)O.CC[O-].C[C+:13]=O.C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5539

---

[H:13][C:6]([H:14])([H:15])[C:1](=[O:2])[Cl:7].[H:8][C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t3\t2')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])Cl>>CC[O:10][C:20](C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[O-:10].CC(=O)Cl>>[H:20][O:10]C[CH2-:21].CC(=O)Cl 10=20;20,21=21
5540

---

[H:13][C:6]([H:14])([H:15])[C:1](=[O:2])[Cl:7].[H:8][C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('13\tsigma\t6\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])Cl>>CC[O:10][C:20](C)([O-:21])Cl 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][C:20](=[O:21])Cl.CC[O-]>>[H:10][C:20]([CH2+:11])([O-:21])Cl.CC[O-] 10,11=10,20;20,21=21
5540

---

[H:13][C:6]([H:14])([H:15])[C:1](=[O:2])[Cl:7].[H:10008][C:10003]([H:10009])([H:10010])[C:10004]([H:10011])([H:10012])[O-:10005].[H:8][C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10004\t2')
n_O > π^*_C=O CC[O-].CC[O-:10].C[C:20](=[O:21])Cl>>CC[O-].CC[O:10][C:20](C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_O-C C[CH2:21][O-:20].CC[O-:10].CC(=O)Cl>>C[CH2-:21].CC[O:10][O-:20].CC(=O)Cl 10=20;20,21=21
5541

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t7\t2')
n_O > σ^*_C-Cl CCO[C@@:20](C)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@]([O-:10])(OCC)Cl>>[H:20][O:10][C@]([CH2-:21])(OCC)Cl 10=20;20,21=21
5546

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[CH2:20][O:21][C@](C)([O-:10])OC(=O)C>>C[CH2:20][O:10][C@@](C)([O-:21])OC(=O)C 10=20;20,21=21
5552

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tsigma\t10\t2; 8\tpi\t9\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])O[C@@](C)([O-:10])OCC>>[H:20][O:10][C@@](C)(OCC)O[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
5552

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CC[O:21][C@@:20](C)([O-:10])OC(=O)C>>CC[O-:21].CC(=O)O[C@:20](=[O:10])C 10=20;20,21=21
5555

---

[H:10019][C:10010]([H:10020])([H:10021])[C:10008](=[O:10009])[O:10003][C@:10001]([C:10007]([H:10016])([H:10017])[H:10018])([O-:10002])[O:10006][C:10005]([H:10014])([H:10015])[C:10004]([H:10011])([H:10012])[H:10013].[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](C)([O-])OC(=O)C.CCO[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C.CCO[C@@](C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O CCO[C@@:11](C)([O-])[O:10]C(=O)C.CCO[C@@:20](C)([O-])[O:21]C(=O)C>>CCO[C@+:11](C)[O-].CCO[C@:20](C)([O-])[O:10]C(=O)C.CC(=O)[O-:21] 10,11=10,20;20,21=21
5557

---

[H:9][C:6]([H:10])([H:11])[C:1](=[O:2])[O:3][H:4].[H:12][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '15\tsigma\t8\t2; 7\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].CC(=O)O>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].CC(=O)O 10=20;20,21=21,22;22,23=23
5558

---

[H:9][C:6]([H:10])([H:11])[C:1](=[O:2])[O:3][H:4].[H:12][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('8\tsigma\t5\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O:21]C(=O)C.C[CH2:10][O-:11]>>[H:20][CH2:10]C.CC(=O)[O-:21].[O:11] 10,11=10,20;20,21=21
5558

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([O-:10])OC>>CC[O-:21].C[C@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_O-C CC[O:20][C@:21](C)([O-:10])OC>>CC[O:20][O:10][C@@-:21](C)OC 10=20;20,21=21
5564

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t6\t2; 1\tsigma\t7\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([O-:10])OC>>CC[O-:21].C[C@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@@:22]([O-:10])([O:23]C)OCC>>[H:20][O:10][C@:22](=[CH2:21])OCC.C[O-:23] 10=20;20,21=21,22;22,23=23
5564

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t8\t2; 7\tsigma\t1\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([O-:10])OC>>CC[O-:21].C[C@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH2:21][O:22][C@@:23](C)([O-:10])OCC>>[H:20][O:10][C@@-:23](C)OCC.[CH2:21]=[O:22] 10=20;20,21=21,22;22,23=23
5564

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t8\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([O-:10])OC>>CC[O-:21].C[C@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]O[C@@](C)([O-:10])OCC>>[H:20][O:10][C@](C)(O[CH2-:21])OCC 10=20;20,21=21
5564

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('17\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)([O-:10])OC>>CC[O-:21].C[C@:20](=[O:10])OC 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]O[C@@:20](C)([O-])[O:21]CC>>[H:10][C@@:20](C)([O-])O[CH2+:11].CC[O-:21] 10,11=10,20;20,21=21
5564

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:6][C@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[O:3][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C>>CCO[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][CH2:10]O[C@:20](C)([O-])[O:21]C>>[CH3+:11].C[C@@:20]1([CH2:10]O1)[O-].C[O-:21] 10,11=10,20;20,21=21
5567

---

[H:10009][C:10004]([H:10010])([H:10011])[C:10005]([H:10012])([H:10013])[O:10006][C@:10001]([C:10007]([H:10014])([H:10015])[H:10016])([O-:10002])[O:10003][C:10008]([H:10017])([H:10018])[H:10019].[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:6][C@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[O:3][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](C)([O-])OC.CCO[C@:20](C)([O-:10])[O:21]C>>CCO[C@:20](=[O:10])C.CCO[C@](C)([O-])OC.C[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O CC[O:11][C@:10](C)([O-])OC.CCO[C@:20](C)([O-])[O:21]C>>CC[O+:11].CCO[C@:20](C)([C@@:10](C)([O-])OC)[O-].C[O-:21] 10,11=10,20;20,21=21
5568

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[O:6][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:18][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC[O-:10].CC[O:20][C:21](=O)C>>CC[O:20][O:10]CC.C[C-:21]=O 10=20;20,21=21
5569

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[O:6][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:18][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t8\t2; 7\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])OC(=O)C.CC[O-:10]>>[H-:23].[H:20][O:10]CC.CC(=O)O[CH:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
5569

---

[H:10004][C:10003]([H:10011])([H:10012])[C:10001](=[O:10002])[O:10006][C:10007]([H:10013])([H:10014])[C:10008]([H:10015])([H:10016])[H:10017].[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[O:6][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:18][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)C>>[H:20][O:10]CC.CCOC(=O)C.CCO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH2:10]C(=O)OCC.[H:20][CH2:21][C:22](=[O:23])OCC.CC[O-]>>[H+:11].[H:20][CH2:10]C(=O)OCC.CC[O-].CCO[C:22](=[CH2:21])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5571

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH3:20][CH2:21]O[C:11](=[CH2:10])[O-:12].CC(=O)OC>>[CH3:20][CH2:10][C:11](=[O:12])O[CH2-:21].CC(=O)OC 10,11=10,20;12=11;20,21=21
5572

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t15\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20](C)O[C:11](=[CH2:10])[O-:12].CC(=O)OC>>[H-:21].C[CH:20]1[CH2:10][C:11](=[O:12])O1.CC(=O)OC 10,11=10,20;12=11;20,21=21
5572

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '11\tsigma\t22\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20]OC(=O)C.CCO[C:11](=[CH2:10])[O-:12]>>[H-:21].CCO[C:11](=[O:12])[CH2:10][CH2:20]OC(=O)C 10,11=10,20;12=11;20,21=21
5572

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21]OC(=O)C[C@](C)([O-:10])OC>>C[C@@](CC(=O)O[CH2-:21])([O:10][CH3:20])OC 10=20;20,21=21
5575

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t9\t2; 7\tpi\t8\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])OCC)[C@](C)([O-:10])OC>>[H:20][O:10][C@@](C)([CH:21]=[C:22]([O-:23])OCC)OC 10=20;20,21=21,22;22,23=23
5575

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t17\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C(=O)OCC)[C@](C)([O-:10])OC>>[H-:21].CCOC(=O)[CH:20]1[C@@]([O:10]1)(C)OC 10=20;20,21=21
5575

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 8\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])CC(=O)OCC.CC[O-:10]>>[H-:23].CCOC(=O)C[C:21](=[CH2:22])[O:20][O:10]CC 10=20;20,21=21,22;22,23=23
5578

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C)OC(=O)CC(=O)C.CC[O-:10]>>[H-:21].CC[O:10][CH:20](C)OC(=O)CC(=O)C 10=20;20,21=21
5578

---

[H:20][C:11]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:14])[C:6](=[O:7])[O:8][C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[H:19].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)[C:10](=O)[O:11]CC.CC[O-]>>[H:20][C:10](=O)[CH:21]=[C:22](C)[O-:23].CC[O-].CC[O+:11] 10,11=10,20;20,21=21,22;22,23=23
5581

---

[H:20][C:11]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:14])[C:6](=[O:7])[O:8][C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[H:19].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C)OC(=O)[CH:21]([H:20])[C:22](=[O:23])C.CC[O-]>>[H:20][H:10].CC[O-].C[CH+:11]OC(=O)[CH:21]=[C:22](C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5581

---

[H:10020][C:10011]([H:10021])([H:10022])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10014])[C:10006](=[O:10007])[O:10008][C:10009]([H:10015])([H:10016])[C:10010]([H:10017])([H:10018])[H:10019].[H:20][C:11]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:14])[C:6](=[O:7])[O:8][C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[H:19].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10].CCOC(=O)CC(=O)C>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12]([C:11](=[O:10])C)C(=O)OCC.[H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C(=O)OCC)C.CC[O-].CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5582

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].CCO[C:21](=[O:20])[CH2:22][C:23](=O)C>>CCO[C:21](=[CH2:22])[O:20][O:10]CC.C[C-:23]=O 10=20;20,21=21,22;22,23=23
5583

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].CCO[C:20](=[O:21])CC(=O)C>>CCO[C:20](CC(=O)C)([O-:21])[O:10]CC 10=20;20,21=21
5583

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C(=O)C)[C:22](=O)[O:23]CC.CC[O-:10]>>[H:20][O:10]CC.CC[O-:23].CC(=O)[CH:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
5583

---

[H:10015][C:10008]([H:10016])([H:10017])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10014])[C:10001](=[O:10002])[O:10009][C:10010]([H:10018])([H:10019])[C:10011]([H:10020])([H:10021])[H:10022].[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)CC(=O)C>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-].CCO[C:11](=[O:10])[CH2:12][C:13](=O)C>>[H:20][O:10][C:11](=[CH2:12])OCC.CC[O-].CCO[C:22](=[CH:21]C(=O)C)[O-:23].C[C+:13]=O 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5585

---

[H:10015][C:10008]([H:10016])([H:10017])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10014])[C:10001](=[O:10002])[O:10009][C:10010]([H:10018])([H:10019])[C:10011]([H:10020])([H:10021])[H:10022].[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)CC(=O)C>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-].CCO[C:11](=O)[CH2:10]C(=O)C>>[H:20][CH2:10]C(=O)C.CC[O-].CCO[C+:11]=O.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5585

---

[H:10015][C:10008]([H:10016])([H:10017])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10014])[C:10001](=[O:10002])[O:10009][C:10010]([H:10018])([H:10019])[C:10011]([H:10020])([H:10021])[H:10022].[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)CC(=O)C>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-].CCO[C:13](=O)[CH2:12][C:11](=[O:10])C>>[H:20][O:10][C:11](=[CH2:12])C.CC[O-].CCO[C+:13]=O.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5585

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t15\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)OC(=O)C[C@@](C)([O-:10])OC>>[H-:21].C[CH:20]1OC(=O)C[C@]([O:10]1)(C)OC 10=20;20,21=21
5588

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t9\t2; 7\tsigma\t6\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]([C:22](=O)[O:23]CC)[C@@](C)([O-:10])OC>>[H:20][O:10][C@](C)([CH:21]=[C:22]=O)OC.CC[O-:23] 10=20;20,21=21,22;22,23=23
5588

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t10\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)C[C@@:20]([CH3:21])([O-:10])OC>>[CH3-:21].CCOC(=O)C[C@@:20](=[O:10])OC 10=20;20,21=21
5588

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t19\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@](CC(=O)OCC)([O-:10])OC>>[H-:21].CCOC(=O)C[C@]1([CH2:20][O:10]1)OC 10=20;20,21=21
5588

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CCO[C:10](=O)[CH2:11][C@@:20](C)([O-])[O:21]C>>CCO[C:10](=O)[C@:20](C)([CH2+:11])[O-].C[O-:21] 10,11=10,20;20,21=21
5588

---

[H:10012][C:10004]([H:10013])([H:10014])[C:10005]([H:10015])([H:10016])[O:10006][C:10007](=[O:10008])[C:10009]([H:10017])([H:10018])[C@@:10001]([C:10010]([H:10019])([H:10020])[H:10021])([O-:10002])[O:10003][C:10011]([H:10022])([H:10023])[H:10024].[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@](C)([O-])OC.CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.CCOC(=O)C[C@@](C)([O-])OC.C[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O CCOC(=O)C[C@@:10](C)([O-])[O:11]C.CCOC(=O)C[C@@:20](C)([O-])[O:21]C>>CCOC(=O)C[C@:10](C)([C@:20](C)(CC(=O)OCC)[O-])[O-].C[O-:21].C[O+:11] 10,11=10,20;20,21=21
5590

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:3][C@@:1]([C:6]([H:14])([H:15])[H:16])([O-:2])[O:7][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t5\t2; 4\tsigma\t9\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)([O-:10])OC>>CC[O-:21].C[C@@:20](=[O:10])OC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])O[C@@](C)([O-:10])OC>>[H-:23].[H:20][O:10][C@@](C)(OC)O[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
5591

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:6][C@@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[O:3][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([O-:10])[O:21]C>>CCO[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]CO[C@@:20](C)([O-])[O:21]C>>[H:10][C@@:20](C)([O-])OC[CH2+:11].C[O-:21] 10,11=10,20;20,21=21
5594

---

[H:4][C:3]([H:10])([H:11])[C:1](=[O:2])[N:6]([H:12])[C:7]([H:13])([H:14])[H:15].[H:16][C:8]([H:17])([H:18])[C:9]([H:19])([H:20])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])NC.CC[O-:10]>>[H:20][O:10]CC.CN[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].[CH3:21][C:20](=O)NC>>[CH3-:21].CC[O:10][C:20](=O)NC 10=20;20,21=21
5596

---

[H:4][C:3]([H:10])([H:11])[C:1](=[O:2])[N:6]([H:12])[C:7]([H:13])([H:14])[H:15].[H:16][C:8]([H:17])([H:18])[C:9]([H:19])([H:20])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])NC.CC[O-:10]>>[H:20][O:10]CC.CN[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-N CC[O-:10].CC(=O)[NH:21][CH3:20]>>CC[O:10][CH3:20].CC(=O)[NH-:21] 10=20;20,21=21
5596

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[N:6]([C:7]([H:13])([H:14])[H:15])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])N(C)C.CC[O-:10]>>[H:20][O:10]CC.CN(C)[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_N-C CC[O-:10].C[C:21](=[O:20])[N:22]([CH3:23])C>>[CH3-:23].CC[O:10][O:20][C:21](=[N:22]C)C 10=20;20,21=21,22;22,23=23
5599

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[N:6]([C:7]([H:13])([H:14])[H:15])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])N(C)C.CC[O-:10]>>[H:20][O:10]CC.CN(C)[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-N CC[O-:10].CC(=O)[N:21]([CH3:20])C>>CC[O:10][CH3:20].CC(=O)[N-:21]C 10=20;20,21=21
5599

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[N:6]([C:7]([H:13])([H:14])[H:15])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])N(C)C.CC[O-:10]>>[H:20][O:10]CC.CN(C)[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C[O-:10].CC(=O)N(C)C>>[H:20][O:10]C[CH2-:21].CC(=O)N(C)C 10=20;20,21=21
5599

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[N:6]([C:7]([H:13])([H:14])[H:15])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])N(C)C.CC[O-:10]>>[H:20][O:10]CC.CN(C)[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_N-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[N:10]([CH3:11])C.CC[O-]>>[H:20][N:10](C)[C:22](=[CH2:21])[O-:23].[CH3+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5599

---

[H:26][C:12](=[C:11]([H:25])/[C:7](=[C:8](\[C:10]([H:21])([H:22])[H:23])/[O-:9])/[H:24])[H:27].[H:17]/[C:5](=[C:4](/[H:16])\[C:3]([H:13])([H:14])[H:15])/[C:1](=[O:2])[C:6]([H:18])([H:19])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '17\tsigma\t5\t2; 4\tsigma\t16\t2')
n_O > π_C=C > π^*_C=O C/C=C/[C:20](=[O:21])C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>C/C=C/[C:20](C)([CH:10](C=C)[C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:23]/[C:22](=[C:21](/[H:20])\C(=O)C)/C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>[H-:23].[H:20][CH:10](C=C)[C:11](=[O:12])C.C[C:22]#[C:21]C(=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
5605

---

[H:26][C:12](=[C:11]([H:25])/[C:7](=[C:8](\[C:10]([H:21])([H:22])[H:23])/[O-:9])/[H:24])[H:27].[H:17]/[C:5](=[C:4](/[H:16])\[C:3]([H:13])([H:14])[H:15])/[C:1](=[O:2])[C:6]([H:18])([H:19])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '5\tsigma\t1\t2')
n_O > π_C=C > π^*_C=O C/C=C/[C:20](=[O:21])C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>C/C=C/[C:20](C)([CH:10](C=C)[C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C/C=[CH:20]/[C:21](=O)C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>C/C=[CH:20]/[CH:10](C=C)[C:11](=[O:12])C.C[C-:21]=O 10,11=10,20;12=11;20,21=21
5605

---

[H:26][C:12](=[C:11]([H:25])/[C:7](=[C:8](\[C:10]([H:21])([H:22])[H:23])/[O-:9])/[H:24])[H:27].[H:17]/[C:5](=[C:4](/[H:16])\[C:3]([H:13])([H:14])[H:15])/[C:1](=[O:2])[C:6]([H:18])([H:19])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tpi\t11\t2; 7\tpi\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C/C=C/[C:20](=[O:21])C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>C/C=C/[C:20](C)([CH:10](C=C)[C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
π_C=C > π_C=C > π^*_C=O C/C=C/[C:20](=[O:21])C.C/[C:13](=[CH:12]\[CH:11]=[CH2:10])/[O-]>>C/C=C/[C:20](C)([CH2:10][CH:11]=[CH:12][C+:13](C)[O-])[O-:21] 10,11=10,20;12,13=11,12;20,21=21
5605

---

[H:10026][C:10012](=[C:10011]([H:10025])/[C:10007](=[C:10008](\[C:10010]([H:10021])([H:10022])[H:10023])/[O-:10009])/[H:10024])[H:10027].[H:26][C:12](=[C:11]([H:25])/[C:7](=[C:8](\[C:10]([H:21])([H:22])[H:23])/[O-:9])/[H:24])[H:27].[H:17]/[C:5](=[C:4](/[H:16])\[C:3]([H:13])([H:14])[H:15])/[C:1](=[O:2])[C:6]([H:18])([H:19])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10007\tsigma\t10024\t2')
n_O > π_C=C > π^*_C=O C/C=C/[C:20](=[O:21])C.C/C(=C\C=C)/[O-].C/[C:11](=[CH:10]\C=C)/[O-:12]>>C/C=C/[C:20](C)([CH:10](C=C)[C:11](=[O:12])C)[O-:21].C/C(=C\C=C)/[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21]/[C:20](=C(/C)\[O-])/C=C.C/C=C/C(=O)C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>[H-:21].C/C=C/C(=O)C.C[C:11](=[O:12])[CH:10](C=C)/[C:20](=C(/C)\[O-])/C=C 10,11=10,20;12=11;20,21=21
5606

---

[H:32][C:14](=[C:13]([H:31])[C@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[CH2:20][OH:21].C/C=C/[C@](C)([C@H](C=C)C(=O)C)[O-:10]>>C[CH2:20][O:10][C@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH-:21] 10=20;20,21=21
5608

---

[H:32][C:14](=[C:13]([H:31])[C@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '27\tsigma\t8\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=C\C)/[C@:22]([CH3:23])([C@H](C=C)C(=O)C)[O-:10].CCO>>[H:20][O:10][C@@:22](=[C:21]=CC)[C@H](C=C)C(=O)C.[CH3-:23].CCO 10=20;20,21=21,22;22,23=23
5608

---

[H:32][C:14](=[C:13]([H:31])[C@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '27\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20]/[C:21](=C\C)/[C@](C)([C@H](C=C)C(=O)C)[O-:10].CCO>>[H:20][O:10][C@](C)(/[C-:21]=C/C)[C@H](C=C)C(=O)C.CCO 10=20;20,21=21
5608

---

[H:32][C:14](=[C:13]([H:31])[C@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('15\tsigma\t17\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@](C)([C@H](C=C)[C:10](=O)[CH3:11])[O-]>>[H:20][C:10](=O)[C@@H](C=C)[C@@](C)(/C=C/C)[O-].[CH3+:11].CC[O-:21] 10,11=10,20;20,21=21
5608

---

[H:32][C:14](=[C:13]([H:31])[C@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@:11](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O-:10].CC[O-:21].C/C=C/[C@+:11](C)[C@H](C=C)C(=O)C 10,11=10,20;20,21=21
5608

---

[H:32][C:14](=[C:13]([H:31])[C@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('32\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]=C[C@H](C(=O)C)[C@@](C)(/C=C/C)[O-].[H:20][O:21]CC>>[H:10][H:20].CC[O-:21].C/C=C/[C@](C)([C@H](C=[CH+:11])C(=O)C)[O-] 10,11=10,20;20,21=21
5608

---

[H:18][C:7](=[C:6]([H:17])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t7\t2; 6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[CH:22][C@H:23](C(=O)C)[C@@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@H-:23]C(=O)C)O.[CH:21]#[CH:22] 10=20;20,21=21,22;22,23=23
5611

---

[H:18][C:7](=[C:6]([H:17])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 8\tsigma\t20\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])[C@@H](C=C)[C@@](C)(/C=C/C)O.CC[O-:10]>>[H-:23].CC[O:10][O:20][C:21](=[CH2:22])[C@@H](C=C)[C@@](C)(/C=C/C)O 10=20;20,21=21,22;22,23=23
5611

---

[H:18][C:7](=[C:6]([H:17])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t10\t2; 9\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@@:22](/C=C/C)([C@H](C=C)C(=O)C)[OH:23].CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@@:22](=[CH2:21])[C@H](C=C)C(=O)C.[OH-:23] 10=20;20,21=21,22;22,23=23
5611

---

[H:18][C:7](=[C:6]([H:17])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t32\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C[O-:10].C/C=C/[C@](C)([C@H](C=C)C(=O)C)O>>[H-:21].C/C=C/[C@](C)([C@H](C=C)C(=O)C)O.[CH2:20]1C[O:10]1 10=20;20,21=21
5611

---

[H:18][C:7](=[C:6]([H:17])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
π_C=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]([CH:11]=[CH2:10])([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-]>>[H:20][CH2:10][CH+:11][C@:21](=[C:22](C)[O-:23])[C@@](C)(/C=C/C)O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5611

---

[H:18][C:7](=[C:6]([H:17])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('35\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C)[O-].[H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O>>[H:20][H:10].C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.C[CH+:11][O-] 10,11=10,20;20,21=21,22;22,23=23
5611

---

[H:32][C:14](=[C:13]([H:31])[C@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tsigma\t2\t2; 7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-H [H:20][CH:21](C)[O:22][H:23].C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H-:23].[H:20][O:10][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.C[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
5614

---

[H:32][C:14](=[C:13]([H:31])[C@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[CH2:20][OH:21].C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:10]>>C[CH2:20][O:10][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH-:21] 10=20;20,21=21
5614

---

[H:32][C:14](=[C:13]([H:31])[C@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '6\tsigma\t7\t2; 2\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][CH2:22][CH3:23].C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.[CH3-:23].[CH2:22]=[O:21] 10=20;20,21=21,22;22,23=23
5614

---

[H:32][C:14](=[C:13]([H:31])[C@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21]/[C:20](=C\[C@@](C)([C@H](C=C)C(=O)C)[O-:10])/C.CCO>>[H-:21].CCO.C[C:20]1=C[C@@]([O:10]1)(C)[C@H](C=C)C(=O)C 10=20;20,21=21
5614

---

[H:32][C:14](=[C:13]([H:31])[C@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '27\tsigma\t8\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=C\C)/[C@@:22]([CH3:23])([C@H](C=C)C(=O)C)[O-:10].CCO>>[H:20][O:10][C@:22](=[C:21]=CC)[C@H](C=C)C(=O)C.[CH3-:23].CCO 10=20;20,21=21,22;22,23=23
5614

---

[H:32][C:14](=[C:13]([H:31])[C@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t11\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21](C=C)(C(=O)C)[C@:22]([CH3:23])(/C=C/C)[O-:10].CCO>>[H:20][O:10][C@@:22](=[C@:21](C=C)C(=O)C)/C=C/C.[CH3-:23].CCO 10=20;20,21=21,22;22,23=23
5614

---

[H:32][C:14](=[C:13]([H:31])[C@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '32\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]=C[C@H](C(=O)C)[C@](C)(/C=C/C)[O-:10].CCO>>[H:20][O:10][C@@](C)(/C=C/C)[C@H](C=[CH-:21])C(=O)C.CCO 10=20;20,21=21
5614

---

[H:32][C:14](=[C:13]([H:31])[C@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tsigma\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@@](C)([C@H:10](C=C)[C:11](=O)C)[O-]>>[H][C@:10]([H:20])(C=C)[C@](C)(/C=C/C)[O-].CC[O-:21].C[C+:11]=O 10,11=10,20;20,21=21
5614

---

[H:32][C:14](=[C:13]([H:31])[C@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('13\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@@](C)([C@H:11]([CH:10]=C)C(=O)C)[O-]>>[H:20][CH:10]=C.CC[O-:21].C/C=C/[C@@](C)([C@H+:11]C(=O)C)[O-] 10,11=10,20;20,21=21
5614

---

[H:18][C:7](=[C:6]([H:17])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > π^*_C=C > σ^*_C-C CC[O-:10].C/C=C/[C@@:23](C)([C@H:22]([CH:21]=[CH2:20])C(=O)C)O>>CC[O:10][CH2:20][CH:21]=[C@@H:22]C(=O)C.C/C=C/[C@@-:23](C)O 10=20;20,21=21,22;22,23=23
5617

---

[H:18][C:7](=[C:6]([H:17])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tpi\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > π^*_C=C CC[O-:10].C/C=C/[C@@](C)([C@H]([CH:20]=[CH2:21])C(=O)C)O>>CC[O:10][CH:20]([CH2-:21])[C@H](C(=O)C)[C@](C)(/C=C/C)O 10=20;20,21=21
5617

---

[H:18][C:7](=[C:6]([H:17])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][C:20](=C)[C@H](C(=O)C)[C@](C)(/C=C/C)O.CC[O-:10]>>[H-:21].CC[O:10][C:20](=C)[C@H](C(=O)C)[C@](C)(/C=C/C)O 10=20;20,21=21
5617

---

[H:18][C:7](=[C:6]([H:17])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '26\tsigma\t11\t2; 9\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=C\C)/[C@@:22](C)([C@H:23](C=C)C(=O)C)O.CC[O-:10]>>[H:20][O:10]CC.CC=[C:21]=[C@@:22](C)O.CC(=O)[C@H-:23]C=C 10=20;20,21=21,22;22,23=23
5617

---

[H:18][C:7](=[C:6]([H:17])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C(=O)[C@@H](C=C)[C@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@H](C=C)C(=O)[CH2-:21])O 10=20;20,21=21
5617

---

[H:18][C:7](=[C:6]([H:17])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]/C=C/[C@@](C)([C@H](C=C)C(=O)C)O.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[C@@H](C=C)[C@](C)(/C=C/[CH2-:21])O 10=20;20,21=21
5617

---

[H:18][C:7](=[C:6]([H:17])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@:11]([CH3:10])(/C=C/C)O.CC[O-]>>[H:20][CH3:10].CC[O-].C/C=C/[C@+:11]([C@@:21](=[C:22](C)[O-:23])C=C)O 10,11=10,20;20,21=21,22;22,23=23
5617

---

[H:18][C:7](=[C:6]([H:17])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tpi\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
π_C=C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/[CH:11]=[CH:10]/C)O.CC[O-]>>[H:20][CH:10](C)[CH+:11][C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5617

---

[H:10018][C:10007](=[C:10006]([H:10017])[C@:10003]([H:10004])([C:10001](=[O:10002])[C:10008]([H:10020])([H:10021])[H:10022])[C@@:10009](/[C:10011](=[C:10012](\[H:10027])/[C:10013]([H:10028])([H:10029])[H:10030])/[H:10026])([C:10010]([H:10023])([H:10024])[H:10025])[O:10014][H:10031])[H:10019].[H:18][C:7](=[C:6]([H:17])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10].C/C=C/[C@@](C)([C@H](C=C)C(=O)C)O>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@H](C=C)C(=O)C)O.C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-].C/C=C/[C@@](C)([C@H:12]([CH:13]=C)[C:11](=[O:10])C)O>>[H:20][O:10][C:11](=[C@@H:12][C@](C)(/C=C/C)O)C.CC[O-].C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.C=[CH+:13] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5619

---

[H:10018][C:10007](=[C:10006]([H:10017])[C@:10003]([H:10004])([C:10001](=[O:10002])[C:10008]([H:10020])([H:10021])[H:10022])[C@@:10009](/[C:10011](=[C:10012](\[H:10027])/[C:10013]([H:10028])([H:10029])[H:10030])/[H:10026])([C:10010]([H:10023])([H:10024])[H:10025])[O:10014][H:10031])[H:10019].[H:18][C:7](=[C:6]([H:17])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10009\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10].C/C=C/[C@@](C)([C@H](C=C)C(=O)C)O>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@H](C=C)C(=O)C)O.C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-].C/C=C/[C@@:11](C)([C@H:10](C=C)C(=O)C)O>>[H][C@:10]([H:20])(C=C)C(=O)C.CC[O-].C/C=C/[C@@+:11](C)O.C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10,11=10,20;20,21=21,22;22,23=23
5619

---

[H:32][C:14](=[C:13]([H:31])[C@@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C/C=C/[C@](C)([C@@H:21](C=C)[C:20](=O)C)[O-:10]>>CCO.C/C=C/[C@](C)([C@@H-:21]C=C)[O:10][C:20](=O)C 10=20;20,21=21
5620

---

[H:32][C:14](=[C:13]([H:31])[C@@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('16\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@](C)([C@@H](C=C)C(=[O:10])C)[O-]>>[H:20][O+:10]=C(C)[C@H](C=C)[C@@](C)(/C=C/C)[O-].CC[O-:21] 10=20;20,21=21
5620

---

[H:32][C:14](=[C:13]([H:31])[C@@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:10020][C:10003]([H:10021])([H:10022])[C:10002]([H:10018])([H:10019])[O:10007][H:10006].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10006\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]CC.CCO.C/C=C/[C@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@@H](C=C)C(=O)C.CCO.CC[O-:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][O:10]CC.[H:20][O:21]CC.C/C=C/[C@](C)([C@@H](C=C)C(=O)C)[O-]>>[H+:11].[H:20][O:10]CC.CC[O-:21].C/C=C/[C@](C)([C@@H](C=C)C(=O)C)[O-] 10,11=10,20;20,21=21
5622

---

[H:18][C:7](=[C:6]([H:17])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C/C=C/[C@](C)([C@@H:20]([CH:21]=C)C(=O)C)O>>CC[O:10][C@H:20](C(=O)C)[C@@](C)(/C=C/C)O.C=[CH-:21] 10=20;20,21=21
5623

---

[H:18][C:7](=[C:6]([H:17])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t6\t2; 3\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21](=C)[C@@H:22](C(=O)C)[C@@:23](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@-:23](C)O.CC(=O)[C@@H:22]=[C:21]=C 10=20;20,21=21,22;22,23=23
5623

---

[H:18][C:7](=[C:6]([H:17])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t8\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[C@H:23](C=C)[C@@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@@H-:23]C=C)O.[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
5623

---

[H:18][C:7](=[C:6]([H:17])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t26\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21]/[C:20](=C\C)/[C@](C)([C@@H](C=C)C(=O)C)O.CC[O-:10]>>[H-:21].CC[O:10]/[C:20](=C\C)/[C@](C)([C@@H](C=C)C(=O)C)O 10=20;20,21=21
5623

---

[H:18][C:7](=[C:6]([H:17])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '35\tsigma\t16\t2; 15\tsigma\t32\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].C/C=C/[C@](C)([C@@H](C=C)C(=O)C)O>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].C/C=C/[C@](C)([C@@H](C=C)C(=O)C)O 10=20;20,21=21,22;22,23=23
5623

---

[H:18][C:7](=[C:6]([H:17])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C:21](=C)[C@@H](C(=O)C)[C@@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@@H]([C-:21]=C)C(=O)C)O 10=20;20,21=21
5623

---

[H:18][C:7](=[C:6]([H:17])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tpi\t11\t2; 9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
σ_C-C > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@:12]([CH3:13])(/[CH:11]=[CH:10]/C)O.CC[O-]>>[H:20][CH:10](C)[CH:11]=[C@@:12]([C@:21](=[C:22](C)[O-:23])C=C)O.[CH3+:13].CC[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5623

---

[H:18][C:7](=[C:6]([H:17])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tpi\t11\t2; 9\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
σ_C-O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@:12](C)(/[CH:11]=[CH:10]/C)[OH:13].CC[O-]>>[H:20][CH:10](C)[CH:11]=[C@:12](C)[C@:21](=[C:22](C)[O-:23])C=C.CC[O-].[OH+:13] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5623

---

[H:32][C:14](=[C:13]([H:31])[C@@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CO.C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H-:21].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O:10][CH2:20]CO 10=20;20,21=21
5626

---

[H:32][C:14](=[C:13]([H:31])[C@@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t10\t2; 9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@:22](/[CH:23]=C/C)([C@@H](C=C)C(=O)C)[O-:10].CCO>>[H]/[C-:23]=C/C.[H:20][O:10][C@:22](=[CH2:21])[C@@H](C=C)C(=O)C.CCO 10=20;20,21=21,22;22,23=23
5626

---

[H:32][C:14](=[C:13]([H:31])[C@@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C/C=C/[C@@](C)([C@@H](C=C)[C:20](=O)[CH3:21])[O-:10]>>[CH3-:21].CCO.C/C=C/[C@]1([C@H]([C:20](=O)[O:10]1)C=C)C 10=20;20,21=21
5626

---

[H:32][C:14](=[C:13]([H:31])[C@@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '17\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO.C/C=C/[C@@](C)([C@@H](C=C)[C:21](=O)[CH3:20])[O-:10]>>CCO.C/C=C/[C@@](C)([C@@H](C=C)[C-:21]=O)[O:10][CH3:20] 10=20;20,21=21
5626

---

[H:32][C:14](=[C:13]([H:31])[C@@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O.C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.C[CH-:21]O 10=20;20,21=21
5626

---

[H:32][C:14](=[C:13]([H:31])[C@@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]CO.C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[CH2-:21]CO 10=20;20,21=21
5626

---

[H:32][C:14](=[C:13]([H:31])[C@@:11]([H:12])([C:15](=[O:16])[C:17]([H:34])([H:35])[H:36])[C@@:9](/[C:8](=[C:5](\[H:26])/[C:4]([H:23])([H:24])[H:25])/[H:27])([C:10]([H:28])([H:29])[H:30])[O-:1])[H:33].[H:20][C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[O:7][H:6]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '34\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O:21]CC.C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.CC[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)[C@H](C=C)[C@](C)(/C=C/C)[O-:10].CCO>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)[CH2-:21].CCO 10=20;20,21=21
5626

---

[H:18][C:7](=[C:6]([H:17])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t6\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][C:21](=C)[C@@:22]([H:23])(C(=O)C)[C@](C)(/C=C/C)O.CC[O-:10]>>[H-:23].[H:20][O:10]CC.C/C=C/[C@@](C)([C@@:22](=[C:21]=C)C(=O)C)O 10=20;20,21=21,22;22,23=23
5629

---

[H:18][C:7](=[C:6]([H:17])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].C/C=C/[C@@](C)([C@@H:20](C=C)[C:21](=O)C)O>>CC[O:10][C@@H:20](C=C)[C@](C)(/C=C/C)O.C[C-:21]=O 10=20;20,21=21
5629

---

[H:18][C:7](=[C:6]([H:17])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > π^*_C=C > σ^*_C-C CC[O-:10].C/C=C/[C@@](C)([C@@H:22]([CH:21]=[CH2:20])[C:23](=O)C)O>>CC[O:10][CH2:20][CH:21]=[C@H:22][C@](C)(/C=C/C)O.C[C-:23]=O 10=20;20,21=21,22;22,23=23
5629

---

[H:18][C:7](=[C:6]([H:17])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t8\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@H](C=C)[C@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@@H](C=C)[C:22](=[CH2:21])[O-:23])O 10=20;20,21=21,22;22,23=23
5629

---

[H:18][C:7](=[C:6]([H:17])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][CH2:20][O-:10].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)O>>[CH3-:21].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)O.[CH2:20]=[O:10] 10=20;20,21=21
5629

---

[H:18][C:7](=[C:6]([H:17])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '26\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20]/[C:21](=C\C)/[C@@](C)([C@@H](C=C)C(=O)C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=[C-:21]/[C@@](C)([C@@H](C=C)C(=O)C)O 10=20;20,21=21
5629

---

[H:18][C:7](=[C:6]([H:17])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10]>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)[OH:10].CC[O-]>>[H:20][OH+:10][C@@](C)(/C=C/C)[C@:21](=[C:22](C)[O-:23])C=C.CC[O-] 10=20;20,21=21,22;22,23=23
5629

---

[H:10018][C:10007](=[C:10006]([H:10017])[C@@:10003]([H:10004])([C:10001](=[O:10002])[C:10008]([H:10020])([H:10021])[H:10022])[C@@:10009](/[C:10011](=[C:10012](\[H:10027])/[C:10013]([H:10028])([H:10029])[H:10030])/[H:10026])([C:10010]([H:10023])([H:10024])[H:10025])[O:10014][H:10031])[H:10019].[H:18][C:7](=[C:6]([H:17])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:20])([H:21])[H:22])[C@@:9](/[C:11](=[C:12](\[H:27])/[C:13]([H:28])([H:29])[H:30])/[H:26])([C:10]([H:23])([H:24])[H:25])[O:14][H:31])[H:19].[H:32][C:15]([H:33])([H:34])[C:16]([H:35])([H:36])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-:10].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)O>>[H:20][O:10]CC.C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)O.C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.CC[O-].C/C=C/[C@@](C)([C@@H:10]([CH:11]=C)C(=O)C)O>>[H][C@@:10]([H:20])(C(=O)C)[C@](C)(/C=C/C)O.CC[O-].C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O.C=[CH+:11] 10,11=10,20;20,21=21,22;22,23=23
5631

---

[H:10][C:1]([H:11])([H:12])[C:3]([H:4])([H:9])[C:2]#[N:6].[H:13][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tpi\t6\t2')
n_O > σ^*_H-C [H:20][CH:21](C)C#N.CC[O-:10]>>[H:20][O:10]CC.C[CH-:21]C#N 10=20;20,21=21
n_O > π^*_C#N CC[C:20]#[N:21].CC[O-:10]>>CC[C:20](=[N-:21])[O:10]CC 10=20;20,21=21
5632

---

[H:10][C:1]([H:11])([H:12])[C:3]([H:4])([H:9])[C:2]#[N:6].[H:13][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('16\tsigma\t8\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C)C#N.CC[O-:10]>>[H:20][O:10]CC.C[CH-:21]C#N 10=20;20,21=21
σ_H-C > σ^*_H-C [H:20][CH:21](C)C#N.[H:10][CH:11](C)[O-]>>[H:20][H:10].C[CH-:21]C#N.C[CH+:11][O-] 10,11=10,20;20,21=21
5632

---

[H:10010][C:10001]([H:10011])([H:10012])[C:10003]([H:10004])([H:10009])[C:10002]#[N:10006].[H:10][C:1]([H:11])([H:12])[C:3]([H:4])([H:9])[C:2]#[N:6].[H:13][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C)C#N.CCC#N.CC[O-:10]>>[H:20][O:10]CC.CCC#N.C[CH-:21]C#N 10=20;20,21=21
σ_C-H > σ^*_H-C [H:11][CH:10](C)C#N.[H:20][CH:21](C)C#N.CC[O-]>>[H+:11].[H:20][CH:10](C)C#N.CC[O-].C[CH-:21]C#N 10,11=10,20;20,21=21
5634

---

[H:11][C:1]([H:12])([H:13])[C:3]([H:4])([H:10])[N+:2](=[O:6])[O-:7].[H:14][C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-C [H:20][CH:21](C)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.C[CH-:21][N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_C-C CC[N+](=O)[O-].[CH3:21][CH2:20][O-:10]>>[CH3-:21].CC[N+](=O)[O-].[CH2:20]=[O:10] 10=20;20,21=21
5635

---

[H:11][C:1]([H:12])([H:13])[C:3]([H:4])([H:10])[N+:2](=[O:6])[O-:7].[H:14][C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('6\tpi\t2\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.C[CH-:21][N+](=O)[O-] 10=20;20,21=21
π_O=N > σ^*_H-C [H:20][CH:21](C)[N+:11](=[O:10])[O-].CC[O-]>>[H:20][O:10][N+2:11]([CH-:21]C)[O-].CC[O-] 10,11=10,20;20,21=21
5635

---

[H:10011][C:10001]([H:10012])([H:10013])[C:10003]([H:10004])([H:10010])[N+:10002](=[O:10006])[O-:10007].[H:11][C:1]([H:12])([H:13])[C:3]([H:4])([H:10])[N+:2](=[O:6])[O-:7].[H:14][C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10006\tpi\t10002\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C)[N+](=O)[O-].CC[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.CC[N+](=O)[O-].C[CH-:21][N+](=O)[O-] 10=20;20,21=21
σ_C-H > π_O=N > σ^*_H-C [H:13][CH:12](C)[N+:11](=[O:10])[O-].[H:20][CH:21](C)[N+](=O)[O-].CC[O-]>>[H+:13].[H:20][O:10][N+:11](=[CH:12]C)[O-].CC[O-].C[CH-:21][N+](=O)[O-] 10,11=10,20;12,13=11,12;20,21=21
5637

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[C:15]([H:26])([H:27])[H:28])[H:25])[H:24].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].CC(=O)C[C:21](=[O:20])[CH2:22][c:23]1ccccc1>>CC[O:10][O:20][C:21](=[CH2:22])CC(=O)C.c1cc[c-:23]cc1 10=20;20,21=21,22;22,23=23
5638

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[C:15]([H:26])([H:27])[H:28])[H:25])[H:24].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tpi\t9\t2; 8\tsigma\t19\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_C-C > σ^*_H-C > π^*_C=O [H:13][CH:12]([c:11]1[cH:10]cccc1)C(=O)[CH:21]([H:20])[C:22](=[O:23])C.CC[O-]>>[H+:13].[H:20][cH:10]=cc=cc=[c:11]=[CH:12]C(=O)[CH:21]=[C:22](C)[O-:23].CC[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5638

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[C:15]([H:26])([H:27])[H:28])[H:25])[H:24].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('26\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11][C:22](=[O:23])[CH:21]([H:20])C(=O)Cc1ccccc1.CC[O-]>>[H:20][H:10].CC[O-].[CH2+:11][C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5638

---

[H:26][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:25])[H:24])[C:9]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6](=[O:7])[C:8]([H:19])([H:20])[H:21])[H:28])[H:27].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])[CH2:11][c:10]1ccccc1.CC[O-]>>[H:20][c:10]1ccccc1.CC[O-].CC(=O)[CH:21]=[C:22]([CH2+:11])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5641

---

[H:26][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:25])[H:24])[C:9]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6](=[O:7])[C:8]([H:19])([H:20])[H:21])[H:28])[H:27].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])C[c:11]1cccc[cH:10]1.CC[O-]>>[H:20][cH:10]1cccc[c+:11]1C[C:22](=[CH:21]C(=O)C)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5641

---

[H:26][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:25])[H:24])[C:9]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6](=[O:7])[C:8]([H:19])([H:20])[H:21])[H:28])[H:27].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1[cH:11][cH:10]ccc1.CC[O-]>>[H:20][cH:10]1cccc([cH+:11]1)C[C:22](=[CH:21]C(=O)C)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5641

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[C:15]([H:26])([H:27])[H:28])[H:25])[H:24].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tpi\t9\t2; 8\tsigma\t19\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_C-C > σ^*_H-C > π^*_C=O [H:13][CH:12]([c:11]1[cH:10]cccc1)C(=O)[CH:21]([H:20])[C:22](=[O:23])C.CC[O-]>>[H+:13].[H:20][cH:10]=cc=cc=[c:11]=[CH:12]C(=O)[CH:21]=[C:22](C)[O-:23].CC[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5643

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[C:15]([H:26])([H:27])[H:28])[H:25])[H:24].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[CH3:11][CH2:10][O-]>>[H:20][CH2:10][O-].[CH3+:11].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5643

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[C:15]([H:26])([H:27])[H:28])[H:25])[H:24].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('22\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1cccc(c1)CC(=O)[CH:21]([H:20])[C:22](=[O:23])C.CC[O-]>>[H:10][H:20].CC[O-].C[C:22](=[CH:21]C(=O)Cc1ccc[c+:11]c1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5643

---

[H:26][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:25])[H:24])[C:9]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6](=[O:7])[C:8]([H:19])([H:20])[H:21])[H:28])[H:27].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t19\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH2:10]C(=O)[CH:21]([H:20])[C:22](=[O:23])Cc1ccccc1.CC[O-]>>[H+:11].[H:20][CH2:10]C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5646

---

[H:26][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:25])[H:24])[C:9]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6](=[O:7])[C:8]([H:19])([H:20])[H:21])[H:28])[H:27].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2; 8\tsigma\t19\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH2:12][C:11](=[O:10])[CH:21]([H:20])[C:22](=[O:23])Cc1ccccc1.CC[O-]>>[H+:13].[H:20][O:10][C:11](=[CH2:12])[CH:21]=[C:22](Cc1ccccc1)[O-:23].CC[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5646

---

[H:26][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:25])[H:24])[C:9]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6](=[O:7])[C:8]([H:19])([H:20])[H:21])[H:28])[H:27].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.C[CH2:11][O-:10]>>[H:20][O-:10].C[CH2+:11].CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5646

---

[H:10026][c:10013]1[c:10014]([c:10015]([c:10010]([c:10011]([c:10012]1[H:10025])[H:10024])[C:10009]([H:10022])([H:10023])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10018])[C:10006](=[O:10007])[C:10008]([H:10019])([H:10020])[H:10021])[H:10028])[H:10027].[H:26][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:25])[H:24])[C:9]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6](=[O:7])[C:8]([H:19])([H:20])[H:21])[H:28])[H:27].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC[O-:10].CC(=O)CC(=O)Cc1ccccc1>>[H:20][O:10]CC.CC(=O)CC(=O)Cc1ccccc1.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12](C(=O)C)[C:11](=[O:10])Cc1ccccc1.[H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC[O-]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C(=O)C)Cc1ccccc1.CC[O-].CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5647

---

[H:22][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:23])[H:24])[C:12]([H:27])([H:28])[C:13](=[O:14])[C:15]([H:29])([H:30])[C:1](=[O:2])[Cl:16])[H:25])[H:26].[H:17][C:3]([H:18])([H:19])[C:4]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t17\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C[O-:10].c1ccc(cc1)CC(=O)CC(=O)Cl>>[H-:21].c1ccc(cc1)CC(=O)CC(=O)Cl.[CH2:20]1C[O:10]1 10=20;20,21=21
5648

---

[H:22][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:23])[H:24])[C:12]([H:27])([H:28])[C:13](=[O:14])[C:15]([H:29])([H:30])[C:1](=[O:2])[Cl:16])[H:25])[H:26].[H:17][C:3]([H:18])([H:19])[C:4]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tpi\t9\t2; 12\tsigma\t13\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])Cl 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C CC[O-:10].c1c[cH:20][c:21](cc1)[CH2:22][C:23](=O)CC(=O)Cl>>CC[O:10][cH:20]=cc=cc=[c:21]=[CH2:22].C([C-:23]=O)C(=O)Cl 10=20;20,21=21,22;22,23=23
5648

---

[H:22][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:23])[H:24])[C:12]([H:27])([H:28])[C:13](=[O:14])[C:15]([H:29])([H:30])[C:1](=[O:2])[Cl:16])[H:25])[H:26].[H:17][C:3]([H:18])([H:19])[C:4]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t27\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](c1ccccc1)C(=O)CC(=O)Cl.CC[O-:10]>>[H-:21].CC[O:10][CH:20](c1ccccc1)C(=O)CC(=O)Cl 10=20;20,21=21
5648

---

[H:22][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:23])[H:24])[C:12]([H:27])([H:28])[C:13](=[O:14])[C:15]([H:29])([H:30])[C:1](=[O:2])[Cl:16])[H:25])[H:26].[H:17][C:3]([H:18])([H:19])[C:4]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t1\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].c1ccc(cc1)CC(=O)[CH2:20][C:21](=O)Cl>>CC[O:10][CH2:20]C(=O)Cc1ccccc1.[C-:21](=O)Cl 10=20;20,21=21
5648

---

[H:22][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:23])[H:24])[C:12]([H:27])([H:28])[C:13](=[O:14])[C:15]([H:29])([H:30])[C:1](=[O:2])[Cl:16])[H:25])[H:26].[H:17][C:3]([H:18])([H:19])[C:4]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tpi\t13\t2; 15\tsigma\t29\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])Cl 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]([C:21](=[O:20])Cc1ccccc1)C(=O)Cl.CC[O-:10]>>[H-:23].CC[O:10][O:20][C:21](=[CH:22]C(=O)Cl)Cc1ccccc1 10=20;20,21=21,22;22,23=23
5648

---

[H:22][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:23])[H:24])[C:12]([H:27])([H:28])[C:13](=[O:14])[C:15]([H:29])([H:30])[C:1](=[O:2])[Cl:16])[H:25])[H:26].[H:17][C:3]([H:18])([H:19])[C:4]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])Cl 10=20;20,21=21
n_O > π^*_C=O CC[O-].c1ccc(cc1)CC(=[O:10])C[C:20](=[O:21])Cl>>CC[O-].c1ccc(cc1)CC2=[O+:10][C:20](C2)([O-:21])Cl 10=20;20,21=21
5648

---

[H:22][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:23])[H:24])[C:12]([H:27])([H:28])[C:13](=[O:14])[C:15]([H:29])([H:30])[C:1](=[O:2])[Cl:16])[H:25])[H:26].[H:17][C:3]([H:18])([H:19])[C:4]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('23\tsigma\t7\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])Cl 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1cccc(c1)CC(=O)C[C:20](=[O:21])Cl.CC[O-]>>[H:10][C:20](CC(=O)Cc1ccc[c+:11]c1)([O-:21])Cl.CC[O-] 10,11=10,20;20,21=21
5648

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tpi\t11\t2; 10\tsigma\t8\t2')
n_O > σ^*_C-Cl CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C CCO[C@](C[C:23](=O)[CH2:22][c:21]1[cH:20]cccc1)([O-:10])Cl>>CCO[C@](C[C-:23]=O)([O:10][cH:20]=cc=cc=[c:21]=[CH2:22])Cl 10=20;20,21=21,22;22,23=23
5651

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2; 10\tsigma\t11\t2')
n_O > σ^*_C-Cl CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO[C@](C[C:21](=[O:20])[CH2:22][c:23]1ccccc1)([O-:10])Cl>>CCO[C@@]1(C[C:21](=[CH2:22])[O:20][O:10]1)Cl.c1cc[c-:23]cc1 10=20;20,21=21,22;22,23=23
5651

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tpi\t11\t2; 10\tsigma\t24\t2')
n_O > σ^*_C-Cl CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][CH:22]([c:21]1[cH:20]cccc1)C(=O)C[C@]([O-:10])(OCC)Cl>>[H-:23].CCO[C@@]1(CC(=O)[CH:22]=[c:21]cccc[cH:20][O:10]1)Cl 10=20;20,21=21,22;22,23=23
5651

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '30\tsigma\t16\t2; 11\tsigma\t12\t2')
n_O > σ^*_C-Cl CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1CC(=O)C[C@]([O-:10])(OCC)Cl>>[H:20][O:10][C@@](CC(=O)C[c:22]1[cH-:23]ccc[c:21]1)(OCC)Cl 10=20;20,21=21,22;22,23=23
5651

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '27\tsigma\t13\t2; 12\tsigma\t11\t2')
n_O > σ^*_C-Cl CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)CC(=O)C[C@]([O-:10])(OCC)Cl>>[H:20][O:10][C@@](CC(=O)C[c-:23]1[cH]cc[c:21][cH:22]1)(OCC)Cl 10=20;20,21=21,22;22,23=23
5651

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '29\tsigma\t15\t2; 14\tsigma\t13\t2')
n_O > σ^*_C-Cl CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)CC(=O)C[C@]([O-:10])(OCC)Cl>>[H:20][O:10][C@@](CC(=O)Cc1c[cH-:23][cH:22][c:21]c1)(OCC)Cl 10=20;20,21=21,22;22,23=23
5651

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tpi\t15\t2')
n_O > σ^*_C-Cl CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C CCO[C@](CC(=O)Cc1c[cH:21][cH:20]cc1)([O-:10])Cl>>[cH-:21]=cc1cc[cH:20][O:10][C@@](CC(=O)C1)(OCC)Cl 10=20;20,21=21
5651

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl [CH3:10][CH2:11]O[C@:20](CC(=O)Cc1ccccc1)([O-])[Cl:21]>>[CH3:10][C@:20](CC(=O)Cc1ccccc1)([O-])O[CH2+:11].[Cl-:21] 10,11=10,20;20,21=21
5651

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl CCO[C@:20]([CH2:10][C:11](=O)Cc1ccccc1)([O-])[Cl:21]>>CCO[C@@:20](=[CH2:10])[O-].c1ccc(cc1)C[C+:11]=O.[Cl-:21] 10,11=10,20;20,21=21
5651

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > σ^*_C-Cl CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@]([CH2:21][C:20](=O)Cc1ccccc1)([O-:10])Cl>>CCO[C@@]([CH2-:21])([O:10][C:20](=O)Cc1ccccc1)Cl 10=20;20,21=21
5654

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_C-Cl CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@](CC(=O)[CH2:21][c:20]1ccccc1)([O-:10])Cl>>CCO[C@@](CC(=O)[CH2-:21])([O:10][c:20]1ccccc1)Cl 10=20;20,21=21
5654

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl CCO[C@@:20](C[C:11](=O)[CH2:10]c1ccccc1)([O-])[Cl:21]>>CCO[C@@:20](C[C+:11]=O)([CH2:10]c1ccccc1)[O-].[Cl-:21] 10,11=10,20;20,21=21
5654

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2; 10\tsigma\t24\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-Cl [H:13][CH:12](c1ccccc1)[C:11](=[O:10])C[C@@:20]([O-])(OCC)[Cl:21]>>[H+:13].CCO[C@:20]1(C[C:11](=[CH:12]c2ccccc2)[O:10]1)[O-].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
5654

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tpi\t11\t2; 12\tpi\t13\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-Cl CCO[C@@:20](CC(=O)C[c:11]1[cH:10]cc[cH:13][cH:12]1)([O-])[Cl:21]>>[cH:12]=[c:11]CC(=O)C[C@:20]([cH:10]=cc=[cH+:13])([O-])OCC.[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
5654

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:8](=[O:9])[C:7]([H:22])([H:23])[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tpi\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.[Cl-:21] 10=20;20,21=21
π_C-C > σ^*_C-Cl CCO[C@@:20](CC(=O)Cc1ccc[cH:10][cH:11]1)([O-])[Cl:21]>>[cH+:11]=c1ccc[cH:10][C@@:20](CC(=O)C1)([O-])OCC.[Cl-:21] 10,11=10,20;20,21=21
5654

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t20\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_C:C CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)OC(=O)[c:20]2cccc[cH:21]2>>CC[O:10][c:20]1([cH-:21]cccc1)C(=O)OC(=O)CC(=O)Cc2ccccc2 10=20;20,21=21
5657

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('19\tpi\t24\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
π_C-C > π^*_C=O CC[O-].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)[c:10]2[cH:11]cccc2>>[cH+:11]=cc=cc=[c:10]1C(=O)O[C:20]1(CC(=O)Cc2ccccc2)[O-:21].CC[O-] 10,11=10,20;20,21=21
5657

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:1](=[O:2])[O:18][C:16](=[O:17])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tpi\t6\t2; 7\tpi\t8\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)CC(=O)Cc2ccccc2 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O CC[O-].[cH:11]1[cH:10]cc([cH:13][cH:12]1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2>>[cH:11]=[cH:12].[cH+:13]=c1c[cH:10][C:20](OC(=O)CC(=O)C1)(c2ccccc2)[O-:21].CC[O-] 10,11=10,20;12,13=11,12;20,21=21
5660

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:1](=[O:2])[O:18][C:16](=[O:17])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tpi\t10\t2; 11\tpi\t6\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)CC(=O)Cc2ccccc2 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O CC[O-].[cH:13]1[cH:12][cH:11][c:10](cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2>>[cH:11]=[cH:12].[cH+:13]=cc=[c:10]1CC(=O)CC(=O)O[C:20]1(c2ccccc2)[O-:21].CC[O-] 10,11=10,20;12,13=11,12;20,21=21
5660

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:1](=[O:2])[O:18][C:16](=[O:17])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('19\tpi\t24\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)CC(=O)Cc2ccccc2 10=20;20,21=21
π_C-C > π^*_C=O CC[O-].c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])[c:10]2[cH:11]cccc2>>[cH+:11]=cc=cc=[c:10]=[C:20]([O-:21])OC(=O)CC(=O)Cc1ccccc1.CC[O-] 10,11=10,20;20,21=21
5660

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:1](=[O:2])[O:18][C:16](=[O:17])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('21\tpi\t20\t2; 19\tpi\t24\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)CC(=O)Cc2ccccc2 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O CC[O-].c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])[c:12]2[cH:13]cc[cH:10][cH:11]2>>[cH:11]=[c:12][C:20]([cH:10]=cc=[cH+:13])([O-:21])OC(=O)CC(=O)Cc1ccccc1.CC[O-] 10,11=10,20;12,13=11,12;20,21=21
5660

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:1](=[O:2])[O:18][C:16](=[O:17])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('21\tsigma\t22\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)CC(=O)Cc2ccccc2 10=20;20,21=21
σ_C:C > π^*_C=O CC[O-].c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2cc[cH:11][cH:10]c2>>CC[O-].c1ccc(cc1)CC(=O)CC(=O)O[C:20]2([cH:10]3cc2cc[cH+:11]3)[O-:21] 10,11=10,20;20,21=21
5660

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:1](=[O:2])[O:18][C:16](=[O:17])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('41\tsigma\t22\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)CC(=O)Cc2ccccc2 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1ccc(cc1)[C:20](=[O:21])OC(=O)CC(=O)Cc2ccccc2.CC[O-]>>[H:10][C:20](c1cc[c+:11]cc1)([O-:21])OC(=O)CC(=O)Cc2ccccc2.CC[O-] 10,11=10,20;20,21=21
5660

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_C:C CC[O-:10].[cH:20]1ccc(c[cH:21]1)CC(=O)CC(=O)OC(=O)c2ccccc2>>CC[O:10][cH:20]1[cH-:21]cc(cc1)CC(=O)CC(=O)OC(=O)c2ccccc2 10=20;20,21=21
5662

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_C:C CC[O-:10].c1[cH:21][cH:20]c(cc1)CC(=O)CC(=O)OC(=O)c2ccccc2>>CC[O:10][cH:20]1[cH-:21]cccc1CC(=O)CC(=O)OC(=O)c2ccccc2 10=20;20,21=21
5662

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tpi\t13\t2; 15\tsigma\t37\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]([C:21](=[O:20])Cc1ccccc1)C(=O)OC(=O)c2ccccc2.CC[O-:10]>>[H-:23].CC[O:10][O:20][C:21](=[CH:22]C(=O)OC(=O)c1ccccc1)Cc2ccccc2 10=20;20,21=21,22;22,23=23
5662

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tpi\t17\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > π^*_O=C CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)O[C:21](=[O:20])c2ccccc2>>CC[O:10][O:20][C-:21](c1ccccc1)OC(=O)CC(=O)Cc2ccccc2 10=20;20,21=21
5662

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tpi\t24\t2; 23\tpi\t22\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)OC(=O)[c:20]2[cH:21][cH:22][cH:23]cc2>>[cH-:23]=cc=[c:20](C(=O)OC(=O)CC(=O)Cc1ccccc1)[O:10]CC.[cH:22]=[cH:21] 10=20;20,21=21,22;22,23=23
5662

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '43\tsigma\t24\t2; 23\tpi\t22\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1C(=O)OC(=O)CC(=O)Cc2ccccc2.CC[O-:10]>>[H:20][O:10]CC.[cH-:23]=cc=c([c:21]=[cH:22])C(=O)OC(=O)CC(=O)Cc1ccccc1 10=20;20,21=21,22;22,23=23
5662

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '37\tsigma\t15\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C(=O)Cc1ccccc1)C(=O)OC(=O)c2ccccc2.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)[CH-:21]C(=O)OC(=O)c2ccccc2 10=20;20,21=21
5662

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tsigma\t10\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
σ_C:C > π^*_C=O CC[O-].c1[cH:10][cH:11]c(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O-].c1ccc(cc1)C(=O)O[C:20]2(CC(=O)Cc3ccc[cH:10]2[cH+:11]3)[O-:21] 10,11=10,20;20,21=21
5662

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tpi\t6\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
π_C-C > π^*_C=O CC[O-].[cH:11]1[cH:10]cc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>[cH+:11]=cc=c1c[cH:10][C:20](CC(=O)C1)([O-:21])OC(=O)c2ccccc2.CC[O-] 10,11=10,20;20,21=21
5662

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('23\tpi\t22\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
π_C-C > π^*_C=O CC[O-].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2c[cH:10][cH:11]cc2>>[cH+:11]=cc=c1c[cH:10][C:20](OC1=O)(CC(=O)Cc2ccccc2)[O-:21].CC[O-] 10,11=10,20;20,21=21
5662

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('19\tpi\t24\t2; 23\tpi\t22\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O CC[O-].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)[c:10]2[cH:11][cH:12][cH:13]cc2>>[cH:12]=[cH:11].[cH+:13]=cc=[c:10]1C(=O)O[C:20]1(CC(=O)Cc2ccccc2)[O-:21].CC[O-] 10,11=10,20;12,13=11,12;20,21=21
5662

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('24\tpi\t19\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
π_C-C > π^*_C=O CC[O-].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)[c:11]2[cH:10]cccc2>>CC[O-].c1cc[c+:11]C(=O)O[C:20]([cH:10]c1)(CC(=O)Cc2ccccc2)[O-:21] 10,11=10,20;20,21=21
5662

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('31\tsigma\t7\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1cccc(c1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.CC[O-]>>[H:10][C:20](CC(=O)Cc1ccc[c+:11]c1)([O-:21])OC(=O)c2ccccc2.CC[O-] 10,11=10,20;20,21=21
5662

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('41\tsigma\t22\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1ccc(cc1)C(=O)O[C:20](=[O:21])CC(=O)Cc2ccccc2.CC[O-]>>[H:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2cc[c+:11]cc2.CC[O-] 10,11=10,20;20,21=21
5662

---

[H:10041][c:10022]1[c:10023]([c:10024]([c:10019]([c:10020]([c:10021]1[H:10040])[H:10039])[C:10001](=[O:10002])[O:10018][C:10016](=[O:10017])[C:10015]([H:10037])([H:10038])[C:10013](=[O:10014])[C:10012]([H:10035])([H:10036])[c:10009]2[c:10010]([c:10011]([c:10006]([c:10007]([c:10008]2[H:10032])[H:10031])[H:10030])[H:10034])[H:10033])[H:10043])[H:10042].[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:1](=[O:2])[O:18][C:16](=[O:17])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10020\tpi\t10019\t2; 10001\tsigma\t10018\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)CC(=O)OC(=O)c2ccccc2.c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)CC(=O)Cc2ccccc2.c1ccc(cc1)CC(=O)CC(=O)OC(=O)c2ccccc2 10=20;20,21=21
σ_C-O > π_C:C > π^*_C=O CC[O-].c1ccc(cc1)CC(=O)CC(=O)[O:13][C:12](=O)[c:11]2cccc[cH:10]2.c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2>>CC[O-].c1ccc(cc1)CC(=O)CC(=O)[O+:13].c1ccc(cc1)CC(=O)CC(=O)O[C:20]([cH:10]2cccc[c:11]2=[C:12]=O)(c3ccccc3)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
5666

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t28\t2')
n_O > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O[C@](CC(=O)Cc1ccccc1)([O-:10])OC(=O)c2ccccc2>>[H-:21].C[CH:20]1[O:10][C@](O1)(CC(=O)Cc2ccccc2)OC(=O)c3ccccc3 10=20;20,21=21
5667

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '30\tsigma\t7\t2; 8\tpi\t9\t2')
n_O > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[C@]([O-:10])(OCC)OC(=O)c2ccccc2>>[H:20][O:10][C@@]([CH:21]=[C:22](Cc1ccccc1)[O-:23])(OCC)OC(=O)c2ccccc2 10=20;20,21=21,22;22,23=23
5667

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO[C@](CC(=O)C[c:21]1cccc[cH:20]1)([O-:10])OC(=O)c2ccccc2>>CCO[C@@]1(CC(=O)C[c-:21]2cccc[cH:20]2[O:10]1)OC(=O)c3ccccc3 10=20;20,21=21
5667

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tpi\t16\t2; 15\tpi\t14\t2')
n_O > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CCO[C@](CC(=O)C[c:20]1[cH:21][cH:22][cH:23]cc1)([O-:10])OC(=O)c2ccccc2>>[cH-:23]=cc=[c:20]1CC(=O)C[C@]([O:10]1)(OCC)OC(=O)c2ccccc2.[cH:21]=[cH:22] 10=20;20,21=21,22;22,23=23
5667

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '43\tsigma\t24\t2; 19\tsigma\t20\t2')
n_O > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1C(=O)O[C@@](CC(=O)Cc2ccccc2)([O-:10])OCC>>[H:20][O:10][C@@](CC(=O)Cc1ccccc1)(OCC)OC(=O)[c:22]2[cH-:23]ccc[c:21]2 10=20;20,21=21,22;22,23=23
5667

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '23\tpi\t22\t2')
n_O > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C CCO[C@](CC(=O)Cc1ccccc1)([O-:10])OC(=O)c2c[cH:20][cH:21]cc2>>[cH-:21]=cc=c1c[cH:20][O:10][C@@](OC1=O)(CC(=O)Cc2ccccc2)OCC 10=20;20,21=21
5667

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '25\tsigma\t4\t2')
n_O > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]CO[C@](CC(=O)Cc1ccccc1)([O-:10])OC(=O)c2ccccc2>>[H:20][O:10][C@@](CC(=O)Cc1ccccc1)(OC[CH2-:21])OC(=O)c2ccccc2 10=20;20,21=21
5667

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tpi\t15\t2; 16\tpi\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-O CCO[C@:20](CC(=O)C[c:13]1[cH:12][cH:11][cH:10]cc1)([O-])[O:21]C(=O)c2ccccc2>>[cH:12]=[cH:11].CCO[C@:20]1([cH:10]cc[c+:13]CC(=O)C1)[O-].c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
5667

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('22\tpi\t23\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O CCO[C@:20](CC(=O)Cc1ccccc1)([O-])[O:21]C(=O)c2c[cH:11][cH:10]cc2>>[cH+:11]=cc(=cc=[cH:10][C@:20](CC(=O)Cc1ccccc1)([O-])OCC)C(=O)[O-:21] 10,11=10,20;20,21=21
5667

---

[H:10041][c:10022]1[c:10023]([c:10024]([c:10019]([c:10020]([c:10021]1[H:10040])[H:10039])[C:10017](=[O:10018])[O:10003][C@@:10001]([C:10007]([H:10030])([H:10031])[C:10008](=[O:10009])[C:10010]([H:10032])([H:10033])[c:10011]2[c:10016]([c:10015]([c:10014]([c:10013]([c:10012]2[H:10034])[H:10035])[H:10036])[H:10037])[H:10038])([O-:10002])[O:10006][C:10005]([H:10028])([H:10029])[C:10004]([H:10025])([H:10026])[H:10027])[H:10043])[H:10042].[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](CC(=O)Cc1ccccc1)([O-])OC(=O)c2ccccc2.CCO[C@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])CC(=O)Cc1ccccc1.CCO[C@](CC(=O)Cc1ccccc1)([O-])OC(=O)c2ccccc2.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O CC[O:11][C@:10](CC(=O)Cc1ccccc1)([O-])OC(=O)c2ccccc2.CCO[C@:20](CC(=O)Cc1ccccc1)([O-])[O:21]C(=O)c2ccccc2>>CC[O+:11].CCO[C@:20](CC(=O)Cc1ccccc1)([C@:10](CC(=O)Cc2ccccc2)([O-])OC(=O)c3ccccc3)[O-].c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
5669

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t9\t2')
n_O > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C=O CCO[C@@](C[C:20](=[O:21])Cc1ccccc1)([O-:10])OC(=O)c2ccccc2>>CCO[C@]1(C[C:20]([O:10]1)(Cc2ccccc2)[O-:21])OC(=O)c3ccccc3 10=20;20,21=21
5670

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2; 10\tsigma\t11\t2')
n_O > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO[C@@](C[C:21](=[O:20])[CH2:22][c:23]1ccccc1)([O-:10])OC(=O)c2ccccc2>>CCO[C@]1(C[C:21](=[CH2:22])[O:20][O:10]1)OC(=O)c2ccccc2.c1cc[c-:23]cc1 10=20;20,21=21,22;22,23=23
5670

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '34\tsigma\t12\t2; 13\tsigma\t14\t2')
n_O > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1CC(=O)C[C@@]([O-:10])(OCC)OC(=O)c2ccccc2>>[H:20][O:10][C@](CC(=O)Cc1c[cH][cH-:23][cH:22][c:21]1)(OCC)OC(=O)c2ccccc2 10=20;20,21=21,22;22,23=23
5670

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '39\tsigma\t20\t2; 19\tpi\t24\t2')
n_O > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[cH:23][c:22]1C(=O)O[C@](CC(=O)Cc2ccccc2)([O-:10])OCC>>[H:20][O:10][C@](CC(=O)Cc1ccccc1)(OCC)OC(=O)[c:22]=[c:21]c=cc=[cH-:23] 10=20;20,21=21,22;22,23=23
5670

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tpi\t16\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O CCO[C@@:20](CC(=O)C[c:10]1[cH:11]cccc1)([O-])[O:21]C(=O)c2ccccc2>>[cH+:11]=cc=cc=[c:10]1CC(=O)C[C@:20]1([O-])OCC.c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
5670

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tpi\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccc[cH:10][cH:11]1)([O-])[O:21]C(=O)c2ccccc2>>[cH+:11]=c1ccc[cH:10][C@@:20](CC(=O)C1)([O-])OCC.c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
5670

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tsigma\t36\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][c:10]1ccc(cc1)CC(=O)C[C@@:20]([O-])(OCC)[O:21]C(=O)c2ccccc2>>[H+:11].CCO[C@:20]1(CC(=O)Cc2cc[c:10]1cc2)[O-].c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
5670

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('17\tpi\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C=O > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccccc1)([O-])[O:21][C:10](=[O:11])c2ccccc2>>CCO[C@@:20](CC(=O)Cc1ccccc1)([C:10](c2ccccc2)([O-:21])[O+:11])[O-] 10,11=10,20;20,21=21
5670

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('18\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccccc1)([O-])[O:21]C(=[O:10])c2ccccc2>>CCO[C@:20](CC(=O)Cc1ccccc1)([O-])[O+:10]=C(c2ccccc2)[O-:21] 10=20;20,21=21
5670

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1]([C:7]([H:30])([H:31])[C:8](=[O:9])[C:10]([H:32])([H:33])[c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:34])[H:35])[H:36])[H:37])[H:38])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('24\tpi\t19\t2; 20\tpi\t21\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccccc1)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])CC(=O)Cc1ccccc1.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-O CCO[C@@:20](CC(=O)Cc1ccccc1)([O-])[O:21]C(=O)[c:11]2[cH:10]cc[cH:13][cH:12]2>>[cH:12]=[c:11]C(=O)[O-:21].[cH+:13]=cc=[cH:10][C@@:20](CC(=O)Cc1ccccc1)([O-])OCC 10,11=10,20;12,13=11,12;20,21=21
5670

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tpi\t16\t2; 15\tsigma\t35\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]([C:21](=[O:20])Cc1ccccc1)C(=O)O[C@@](c2ccccc2)([O-:10])OCC>>[H-:23].CCO[C@]1(OC(=O)[CH:22]=[C:21]([O:20][O:10]1)Cc2ccccc2)c3ccccc3 10=20;20,21=21,22;22,23=23
5673

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t16\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@](c1ccccc1)([O-:10])OC(=O)C[C:21](=O)[CH2:20]c2ccccc2>>CCO[C@](c1ccccc1)([O:10][CH2:20]c2ccccc2)OC(=O)C[C-:21]=O 10=20;20,21=21
5673

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '37\tsigma\t18\t2; 19\tsigma\t20\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][CH:21]([c:22]1cccc[cH:23]1)C(=O)CC(=O)O[C@@](c2ccccc2)([O-:10])OCC>>[H:20][O:10][C@@](c1ccccc1)(OCC)OC(=O)CC(=O)[CH:21]=[c:22]2[cH-:23]cccc2 10=20;20,21=21,22;22,23=23
5673

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t41\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1)CC(=O)CC(=O)O[C@@](c2ccccc2)([O-:10])OCC>>[H-:21].CCO[C@@]1([O:10][c:20]2ccc(cc2)CC(=O)CC(=O)O1)c3ccccc3 10=20;20,21=21
5673

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t32\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][c:10]1ccc(cc1)[C@:20]([O-])(OCC)[O:21]C(=O)CC(=O)Cc2ccccc2>>[H+:11].CCO[C@@:20]1(c2cc[c:10]1cc2)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10,11=10,20;20,21=21
5673

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('20\tsigma\t19\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O CCO[C@:20](c1ccccc1)([O-])[O:21]C(=O)CC(=O)C[c:11]2cccc[cH:10]2>>CCO[C@@:20]([cH:10]1cccc[c+:11]1CC(=O)CC(=O)[O-:21])(c2ccccc2)[O-] 10,11=10,20;20,21=21
5673

---

[H:10041][c:10022]1[c:10023]([c:10024]([c:10019]([c:10020]([c:10021]1[H:10040])[H:10039])[C:10018]([H:10037])([H:10038])[C:10016](=[O:10017])[C:10015]([H:10035])([H:10036])[C:10013](=[O:10014])[O:10003][C@@:10001]([c:10007]2[c:10012]([c:10011]([c:10010]([c:10009]([c:10008]2[H:10030])[H:10031])[H:10032])[H:10033])[H:10034])([O-:10002])[O:10006][C:10005]([H:10028])([H:10029])[C:10004]([H:10025])([H:10026])[H:10027])[H:10043])[H:10042].[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10008\tpi\t10007\t2; 10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](c1ccccc1)([O-])OC(=O)CC(=O)Cc2ccccc2.CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:20](=[O:10])c1ccccc1.CCO[C@](c1ccccc1)([O-])OC(=O)CC(=O)Cc2ccccc2.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
σ_C-O > π_C:C > σ^*_C-O CCO[C@:12]([c:11]1cccc[cH:10]1)([O-:13])OC(=O)CC(=O)Cc2ccccc2.CCO[C@:20](c1ccccc1)([O-])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@:12](=[c:11]1cccc[cH:10]1[C@:20](c2ccccc2)([O-])OCC)OC(=O)CC(=O)Cc3ccccc3.c1ccc(cc1)CC(=O)CC(=O)[O-:21].[O:13] 10,11=10,20;12,13=11,12;20,21=21
5675

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tpi\t7\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-O CCO[C@@:22]([c:21]1[cH:20]cccc1)([O-:10])[O:23]C(=O)CC(=O)Cc2ccccc2>>CCO[C@@:22]1=[c:21]cccc[cH:20][O:10]1.c1ccc(cc1)CC(=O)CC(=O)[O-:23] 10=20;20,21=21,22;22,23=23
5676

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tpi\t16\t2; 18\tsigma\t37\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22](c1ccccc1)[C:21](=[O:20])CC(=O)O[C@](c2ccccc2)([O-:10])OCC>>[H-:23].CCO[C@@]1(OC(=O)C[C:21](=[CH:22]c2ccccc2)[O:20][O:10]1)c3ccccc3 10=20;20,21=21,22;22,23=23
5676

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tpi\t24\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C CCO[C@@](c1ccccc1)([O-:10])OC(=O)CC(=O)C[c:20]2[cH:21]cccc2>>[cH-:21]=cc=cc=[c:20]1CC(=O)CC(=O)O[C@@]([O:10]1)(c2ccccc2)OCC 10=20;20,21=21
5676

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '32\tsigma\t10\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1)[C@@]([O-:10])(OCC)OC(=O)CC(=O)Cc2ccccc2>>[H:20][O:10][C@](c1cc[c-:21]cc1)(OCC)OC(=O)CC(=O)Cc2ccccc2 10=20;20,21=21
5676

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:18]([H:37])([H:38])[C:16](=[O:17])[C:15]([H:35])([H:36])[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('31\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][c:11]1cccc(c1)[C@@:20]([O-])(OCC)[O:21]C(=O)CC(=O)Cc2ccccc2>>[H:10][C@@:20](c1ccc[c+:11]c1)([O-])OCC.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10,11=10,20;20,21=21
5676

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:7](=[O:8])[C:6]([H:18])([H:19])[C:1](=[O:2])[O:3][H:4])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C CC[O-:10].c1ccc(cc1)CC(=O)C[C:21](=[O:20])O>>CC[O:10][O:20][C-:21](CC(=O)Cc1ccccc1)O 10=20;20,21=21
5679

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:7](=[O:8])[C:6]([H:18])([H:19])[C:1](=[O:2])[O:3][H:4])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].c1ccc(cc1)CC(=O)[CH2:20][C:21](=O)O>>CC[O:10][CH2:20]C(=O)Cc1ccccc1.[C-:21](=O)O 10=20;20,21=21
5679

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:7](=[O:8])[C:6]([H:18])([H:19])[C:1](=[O:2])[O:3][H:4])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CC[O-:10].c1ccc(cc1)C[C:23](=O)[CH2:22][C:21](=[O:20])O>>CC[O:10][O:20][C:21](=[CH2:22])O.c1ccc(cc1)C[C-:23]=O 10=20;20,21=21,22;22,23=23
5679

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:7](=[O:8])[C:6]([H:18])([H:19])[C:1](=[O:2])[O:3][H:4])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '20\tsigma\t9\t2; 7\tpi\t8\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)[CH:21]=[C:22](CC(=O)O)[O-:23] 10=20;20,21=21,22;22,23=23
5679

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:7](=[O:8])[C:6]([H:18])([H:19])[C:1](=[O:2])[O:3][H:4])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 9\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22](c1ccccc1)[C:21](=[O:20])CC(=O)O.CC[O-:10]>>[H-:23].CC[O:10][O:20][C:21](=[CH:22]c1ccccc1)CC(=O)O 10=20;20,21=21,22;22,23=23
5679

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:7](=[O:8])[C:6]([H:18])([H:19])[C:1](=[O:2])[O:3][H:4])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '15\tpi\t10\t2; 9\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][CH:22]([c:21]1[cH:20]cccc1)C(=O)CC(=O)O.CC[O-:10]>>[H-:23].CC[O:10][cH:20]=cc=cc=[c:21]=[CH:22]C(=O)CC(=O)O 10=20;20,21=21,22;22,23=23
5679

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:7](=[O:8])[C:6]([H:18])([H:19])[C:1](=[O:2])[O:3][H:4])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '12\tpi\t11\t2; 10\tpi\t15\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC[O-:10].c1c[cH:23][c:22]([cH:21][cH:20]1)CC(=O)CC(=O)O>>[cH-:23]=cc=[cH:20][O:10]CC.[cH:21]=[c:22]CC(=O)CC(=O)O 10=20;20,21=21,22;22,23=23
5679

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:7](=[O:8])[C:6]([H:18])([H:19])[C:1](=[O:2])[O:3][H:4])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '25\tsigma\t14\t2; 13\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)CC(=O)CC(=O)O.CC[O-:10]>>[H:20][O:10]CC.[cH-:23]1[cH:22][c:21]cc(c1)CC(=O)CC(=O)O 10=20;20,21=21,22;22,23=23
5679

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:7](=[O:8])[C:6]([H:18])([H:19])[C:1](=[O:2])[O:3][H:4])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '16\tsigma\t27\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C[O-:10].c1ccc(cc1)CC(=O)CC(=O)O>>[H-:21].c1ccc(cc1)CC(=O)CC(=O)O.[CH2:20]1C[O:10]1 10=20;20,21=21
5679

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:7](=[O:8])[C:6]([H:18])([H:19])[C:1](=[O:2])[O:3][H:4])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '17\tsigma\t30\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)[O-:10].c1ccc(cc1)CC(=O)CC(=O)O>>[H-:21].C[CH:20]=[O:10].c1ccc(cc1)CC(=O)CC(=O)O 10=20;20,21=21
5679

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:7](=[O:8])[C:6]([H:18])([H:19])[C:1](=[O:2])[O:3][H:4])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '30\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[O-:10].c1ccc(cc1)CC(=O)CC(=O)O>>[H:20][O:10][CH-:21]C.c1ccc(cc1)CC(=O)CC(=O)O 10=20;20,21=21
5679

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:7](=[O:8])[C:6]([H:18])([H:19])[C:1](=[O:2])[O:3][H:4])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('15\tpi\t10\t2; 9\tsigma\t7\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][O:21]C(=O)C[C:13](=O)[CH2:12][c:11]1[cH:10]cccc1.CC[O-]>>[H:20][cH:10]=cc=cc=[c:11]=[CH2:12].CC[O-].C([C+:13]=O)C(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
5679

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:7](=[O:8])[C:6]([H:18])([H:19])[C:1](=[O:2])[O:3][H:4])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]C(=O)CC(=O)[CH2:10][c:11]1ccccc1.CC[O-]>>[H:20][CH2:10]C(=O)CC(=O)[O-:21].CC[O-].c1cc[c+:11]cc1 10,11=10,20;20,21=21
5679

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:7](=[O:8])[C:6]([H:18])([H:19])[C:1](=[O:2])[O:3][H:4])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10\tpi\t15\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O:21]C(=O)CC(=O)C[c:10]1[cH:11]cccc1.CC[O-]>>[H:20][c:10](=cc=cc=[cH+:11])CC(=O)CC(=O)[O-:21].CC[O-] 10,11=10,20;20,21=21
5679

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:7](=[O:8])[C:6]([H:18])([H:19])[C:1](=[O:2])[O:3][H:4])[H:26])[H:25].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('23\tsigma\t12\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cccc(c1)CC(=O)CC(=O)[O:21][H:20].CC[O-]>>[H:10][H:20].CC[O-].c1c[c+:11]cc(c1)CC(=O)CC(=O)[O-:21] 10,11=10,20;20,21=21
5679

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].COC(=O)CC(=O)C[c:20]1cccc[cH:21]1>>CC[O:10][c:20]1([cH-:21]cccc1)CC(=O)CC(=O)OC 10=20;20,21=21
5682

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2; 8\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:11](=[O:10])[CH2:12][c:13]1ccccc1)[C:22](=[O:23])OC.CC[O-]>>[H:20][O:10][C:11](=[CH2:12])[CH:21]=[C:22]([O-:23])OC.CC[O-].c1cc[c+:13]cc1 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5682

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)[CH2:11][c:10]1ccccc1)[C:22](=[O:23])OC.CC[O-]>>[H:20][c:10]1ccccc1.CC[O-].CO[C:22](=[CH:21]C(=O)[CH2+:11])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5682

---

[H:10024][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10023])[H:10022])[C:10008]([H:10020])([H:10021])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10019])[C:10001](=[O:10002])[O:10015][C:10016]([H:10027])([H:10028])[H:10029])[H:10026])[H:10025].[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].COC(=O)CC(=O)Cc1ccccc1>>[H:20][O:10]CC.COC(=O)CC(=O)Cc1ccccc1.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10](C(=O)Cc1ccccc1)C(=O)OC.[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-]>>[H+:11].[H:20][CH:10](C(=O)Cc1ccccc1)C(=O)OC.CC[O-].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5684

---

[H:27][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:26])[H:25])[C:10]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6](=[O:7])[O:8][C:9]([H:20])([H:21])[H:22])[H:29])[H:28].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('23\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC[O-:10]>>[H:20][O:10]CC.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](c1ccccc1)[C:22](=[O:23])[CH:21]([H:20])C(=O)OC.CC[O-]>>[H:10][H:20].CC[O-].COC(=O)[CH:21]=[C:22]([CH+:11]c1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5685

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].COC(=O)[CH2:20][C:21](=O)Cc1ccccc1>>CC[O:10][CH2:20]C(=O)OC.c1ccc(cc1)C[C-:21]=O 10=20;20,21=21
5687

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].CO[C:21](=[O:20])[CH2:22][C:23](=O)Cc1ccccc1>>CC[O:10][O:20][C:21](=[CH2:22])OC.c1ccc(cc1)C[C-:23]=O 10=20;20,21=21,22;22,23=23
5687

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 8\tsigma\t20\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22](c1ccccc1)[C:21](=[O:20])CC(=O)OC.CC[O-:10]>>[H-:23].CC[O:10][O:20][C:21](=[CH:22]c1ccccc1)CC(=O)OC 10=20;20,21=21,22;22,23=23
5687

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t8\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][CH:21]([c:22]1cccc[cH:23]1)C(=O)CC(=O)OC.CC[O-:10]>>[H:20][O:10]CC.COC(=O)CC(=O)[CH:21]=[c:22]1[cH-:23]cccc1 10=20;20,21=21,22;22,23=23
5687

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tpi\t14\t2; 13\tpi\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C CC[O-:10].COC(=O)CC(=O)C[c:20]1[cH:21][cH:22][cH:23]cc1>>[cH-:23]=cc=[c:20](CC(=O)CC(=O)OC)[O:10]CC.[cH:22]=[cH:21] 10=20;20,21=21,22;22,23=23
5687

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O CC[O-:10].[CH3:20][O:21]C(=O)CC(=O)Cc1ccccc1>>CC[O:10][CH3:20].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
5687

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:11](=[O:10])Cc1ccccc1)[C:22](=[O:23])OC.CC[O-]>>[H:20][O:10][C+:11](Cc1ccccc1)[CH:21]=[C:22]([O-:23])OC.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5687

---

[H:27][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:26])[H:25])[C:10]([H:23])([H:24])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6](=[O:7])[O:8][C:9]([H:20])([H:21])[H:22])[H:29])[H:28].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC[O-:10]>>[H:20][O:10]CC.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[C:10](=O)[O:11]C.CC[O-]>>[H:20][C:10](=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].CC[O-].C[O+:11] 10,11=10,20;20,21=21,22;22,23=23
5690

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[H:32])[H:27])[H:26].[H:33][C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '24\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)CC(=O)CC(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)CC(=O)C[c-:23]1[cH]cc[c:21][cH:22]1 10=20;20,21=21,22;22,23=23
5692

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[H:32])[H:27])[H:26].[H:33][C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[O-:10].CCOC(=O)CC(=O)Cc1cc[cH:20][cH:21]c1>>CC[O:10][cH:20]1[cH-:21]cc(cc1)CC(=O)CC(=O)OCC 10=20;20,21=21
5692

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[H:32])[H:27])[H:26].[H:33][C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CCO[C:21](=O)[CH2:20]C(=O)Cc1ccccc1>>CC[O:10][CH2:20]C(=O)Cc1ccccc1.CCO[C-:21]=O 10=20;20,21=21
5697

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[H:32])[H:27])[H:26].[H:33][C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CCOC(=O)C[C:21](=O)[CH2:20]c1ccccc1>>CC[O:10][CH2:20]c1ccccc1.CCOC(=O)C[C-:21]=O 10=20;20,21=21
5697

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[H:32])[H:27])[H:26].[H:33][C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC[O-:10].C[CH2:21][O:20]C(=O)CC(=O)Cc1ccccc1>>C[CH2-:21].CC[O:10][O:20]C(=O)CC(=O)Cc1ccccc1 10=20;20,21=21
5697

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[H:32])[H:27])[H:26].[H:33][C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '33\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C[O-:10].CCOC(=O)CC(=O)Cc1ccccc1>>[H:20][O:10]C[CH2-:21].CCOC(=O)CC(=O)Cc1ccccc1 10=20;20,21=21
5697

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[H:32])[H:27])[H:26].[H:33][C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tpi\t9\t2; 8\tsigma\t21\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_C-C > σ^*_H-C > π^*_C=O [H:13][CH:12]([c:11]1[cH:10]cccc1)C(=O)[CH:21]([H:20])[C:22](=[O:23])OCC.CC[O-]>>[H+:13].[H:20][cH:10]=cc=cc=[c:11]=[CH:12]C(=O)[CH:21]=[C:22]([O-:23])OCC.CC[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5697

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[H:32])[H:27])[H:26].[H:33][C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C[c:11]1cccc[cH:10]1)[C:22](=[O:23])OCC.CC[O-]>>[H:20][cH:10]1cccc[c+:11]1CC(=O)[CH:21]=[C:22]([O-:23])OCC.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5697

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[H:32])[H:27])[H:26].[H:33][C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])[O:10]CC.CC[O-]>>[H:20][O+:10](CC)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].CC[O-] 10=20;20,21=21,22;22,23=23
5697

---

[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C:11]([H:26])([H:27])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[H:25])[H:32])[H:31].[H:33][C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccc[cH:11][cH:10]1)C(=O)OCC.CC[O-]>>[H:20][cH:10]=c(c=cc=[cH+:11])C[C:22](=[CH:21]C(=O)OCC)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5700

---

[H:10030][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10029])[H:10028])[C:10011]([H:10026])([H:10027])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10020])[C:10006](=[O:10007])[O:10008][C:10009]([H:10021])([H:10022])[C:10010]([H:10023])([H:10024])[H:10025])[H:10032])[H:10031].[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C:11]([H:26])([H:27])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[H:25])[H:32])[H:31].[H:33][C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OCC.CC[O-:10].CCOC(=O)CC(=O)Cc1ccccc1>>[H:20][O:10]CC.CCOC(=O)CC(=O)Cc1ccccc1.CCOC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12]([C:11](=[O:10])Cc1ccccc1)C(=O)OCC.[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OCC.CC[O-]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C(=O)OCC)Cc1ccccc1.CC[O-].CCOC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5701

---

[H:10030][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10029])[H:10028])[C:10011]([H:10026])([H:10027])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10020])[C:10006](=[O:10007])[O:10008][C:10009]([H:10021])([H:10022])[C:10010]([H:10023])([H:10024])[H:10025])[H:10032])[H:10031].[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C:11]([H:26])([H:27])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[H:25])[H:32])[H:31].[H:33][C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OCC.CC[O-:10].CCOC(=O)CC(=O)Cc1ccccc1>>[H:20][O:10]CC.CCOC(=O)CC(=O)Cc1ccccc1.CCOC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C(=O)Cc1ccccc1)C(=O)OCC.[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OCC.CC[O-]>>[H:10][H:20].CC[O-].CCOC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].CCOC(=O)[CH+:11]C(=O)Cc1ccccc1 10,11=10,20;20,21=21,22;22,23=23
5701

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[N:15]([H:27])[C:16]([H:28])([H:29])[H:30])[H:26])[H:25].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CNC(=O)CC(=O)[CH2:21][c:20]1ccccc1>>CC[O:10][c:20]1ccccc1.CNC(=O)CC(=O)[CH2-:21] 10=20;20,21=21
5702

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[N:15]([H:27])[C:16]([H:28])([H:29])[H:30])[H:26])[H:25].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tsigma\t10\t2; 9\tpi\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[cH:23][c:22]1CC(=O)CC(=O)NC.CC[O-:10]>>[H:20][O:10]CC.[cH-:23]=cc=c[c:21]=[c:22]CC(=O)CC(=O)NC 10=20;20,21=21,22;22,23=23
5702

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[N:15]([H:27])[C:16]([H:28])([H:29])[H:30])[H:26])[H:25].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t16\t2; 15\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_N-C [H:20][CH2:21][NH:22][C:23](=O)CC(=O)Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[NH:22].c1ccc(cc1)CC(=O)C[C-:23]=O 10=20;20,21=21,22;22,23=23
5702

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[N:15]([H:27])[C:16]([H:28])([H:29])[H:30])[H:26])[H:25].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t16\t2; 15\tsigma\t27\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_N-H [H:20][CH2:21][N:22]([H:23])C(=O)CC(=O)Cc1ccccc1.CC[O-:10]>>[H-:23].[H:20][O:10]CC.[CH2:21]=[N:22]C(=O)CC(=O)Cc1ccccc1 10=20;20,21=21,22;22,23=23
5702

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[N:15]([H:27])[C:16]([H:28])([H:29])[H:30])[H:26])[H:25].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tpi\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
π_C=O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:10](=[O:11])Cc1ccccc1)[C:22](=[O:23])NC.CC[O-]>>[H:20][C:10](Cc1ccccc1)([CH:21]=[C:22](NC)[O-:23])[O+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5702

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[N:15]([H:27])[C:16]([H:28])([H:29])[H:30])[H:26])[H:25].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)[CH2:10][c:11]1ccccc1)[C:22](=[O:23])NC.CC[O-]>>[H:20][CH2:10]C(=O)[CH:21]=[C:22](NC)[O-:23].CC[O-].c1cc[c+:11]cc1 10,11=10,20;20,21=21,22;22,23=23
5702

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[N:15]([H:27])[C:16]([H:28])([H:29])[H:30])[H:26])[H:25].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C[c:11]1cccc[cH:10]1)[C:22](=[O:23])NC.CC[O-]>>[H:20][cH:10]1cccc[c+:11]1CC(=O)[CH:21]=[C:22](NC)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5702

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6](=[O:7])[N:8]([H:20])[C:9]([H:21])([H:22])[H:23])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)NC.CC[O-:10]>>[H:20][O:10]CC.CNC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1cc[cH:11][cH:10]c1)C(=O)NC.CC[O-]>>[H:20][cH:10]1cc(cc[cH+:11]1)C[C:22](=[CH:21]C(=O)NC)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5705

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6](=[O:7])[N:8]([H:20])[C:9]([H:21])([H:22])[H:23])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('24\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)NC.CC[O-:10]>>[H:20][O:10]CC.CNC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](c1ccccc1)[C:22](=[O:23])[CH:21]([H:20])C(=O)NC.CC[O-]>>[H:10][H:20].CC[O-].CNC(=O)[CH:21]=[C:22]([CH+:11]c1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5705

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[N:15]([H:27])[C:16]([H:28])([H:29])[H:30])[H:26])[H:25].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C(=O)Cc1ccccc1)C(=O)NC.CC[O-:10]>>[H-:21].CC[O:10][CH:20](C(=O)Cc1ccccc1)C(=O)NC 10=20;20,21=21
5707

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[N:15]([H:27])[C:16]([H:28])([H:29])[H:30])[H:26])[H:25].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CNC(=O)[CH2:21][C:20](=O)Cc1ccccc1>>CC[O:10][C:20](=O)Cc1ccccc1.CNC(=O)[CH2-:21] 10=20;20,21=21
5707

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[N:15]([H:27])[C:16]([H:28])([H:29])[H:30])[H:26])[H:25].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C CC[O-:10].CNC(=O)C[C:21](=[O:20])Cc1ccccc1>>CC[O:10][O:20][C-:21](Cc1ccccc1)CC(=O)NC 10=20;20,21=21
5707

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[N:15]([H:27])[C:16]([H:28])([H:29])[H:30])[H:26])[H:25].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t24\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1)CC(=O)CC(=O)NC.CC[O-:10]>>[H-:21].CC[O:10][c:20]1ccc(cc1)CC(=O)CC(=O)NC 10=20;20,21=21
5707

---

[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[N:15]([H:27])[C:16]([H:28])([H:29])[H:30])[H:26])[H:25].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CC[O-:10]>>[H:20][O:10]CC.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1[cH:10][cH:11]ccc1)[C:22](=[O:23])NC.CC[O-]>>[H:20][cH:10]1[cH+:11]cccc1CC(=O)[CH:21]=[C:22](NC)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5707

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6](=[O:7])[N:8]([H:20])[C:9]([H:21])([H:22])[H:23])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('26\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)NC.CC[O-:10]>>[H:20][O:10]CC.CNC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1ccccc1C[C:22](=[O:23])[CH:21]([H:20])C(=O)NC.CC[O-]>>[H:10][H:20].CC[O-].CNC(=O)[CH:21]=[C:22](Cc1cccc[c+:11]1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5710

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:4])([H:19])[C:6](=[O:7])[N:8]([H:20])[C:9]([H:21])([H:22])[H:23])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('31\tsigma\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)NC.CC[O-:10]>>[H:20][O:10]CC.CNC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)NC>>[H:20][H:10].CNC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[CH2+:11]C[O-] 10,11=10,20;20,21=21,22;22,23=23
5710

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[N:15]([C:16]([H:28])([H:29])[H:30])[C:17]([H:31])([H:32])[H:33])[H:27])[H:26].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t8\t2; 9\tpi\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10]>>[H:20][O:10]CC.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][CH:21]([c:22]1[cH:23]cccc1)C(=O)CC(=O)N(C)C.CC[O-:10]>>[H:20][O:10]CC.[cH-:23]=cc=cc=[c:22]=[CH:21]C(=O)CC(=O)N(C)C 10=20;20,21=21,22;22,23=23
5712

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[N:15]([C:16]([H:28])([H:29])[H:30])[C:17]([H:31])([H:32])[H:33])[H:27])[H:26].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10]>>[H:20][O:10]CC.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:11](=O)[CH2:10]c1ccccc1)[C:22](=[O:23])N(C)C.CC[O-]>>[H:20][CH2:10]c1ccccc1.CC[O-].CN(C)[C:22](=[CH:21][C+:11]=O)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5712

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[N:15]([C:16]([H:28])([H:29])[H:30])[C:17]([H:31])([H:32])[H:33])[H:27])[H:26].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t19\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10]>>[H:20][O:10]CC.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[CH3:10][CH2:11][O-]>>[H:20][CH3:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[CH2+:11][O-] 10,11=10,20;20,21=21,22;22,23=23
5712

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[N:8]([C:9]([H:21])([H:22])[H:23])[C:10]([H:24])([H:25])[H:26])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC[O-:10]>>[H:20][O:10]CC.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)[N:11]([CH3:10])C.CC[O-]>>[H:20][CH3:10].CC[O-].C[N+:11]C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5715

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[N:15]([C:16]([H:28])([H:29])[H:30])[C:17]([H:31])([H:32])[H:33])[H:27])[H:26].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tpi\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10]>>[H:20][O:10]CC.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].CN(C)C(=O)CC(=O)C[c:20]1[cH:21]cccc1>>[cH-:21]=cc=cc=[c:20](CC(=O)CC(=O)N(C)C)[O:10]CC 10=20;20,21=21
5717

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[N:8]([C:9]([H:21])([H:22])[H:23])[C:10]([H:24])([H:25])[H:26])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC[O-:10]>>[H:20][O:10]CC.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[C:11](=[O:10])N(C)C.CC[O-]>>[H:20][O:10][C+:11]([CH:21]=[C:22](Cc1ccccc1)[O-:23])N(C)C.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5720

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[N:8]([C:9]([H:21])([H:22])[H:23])[C:10]([H:24])([H:25])[H:26])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC[O-:10]>>[H:20][O:10]CC.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])[CH2:11][c:10]1ccccc1)C(=O)N(C)C.CC[O-]>>[H:20][c:10]1ccccc1.CC[O-].CN(C)C(=O)[CH:21]=[C:22]([CH2+:11])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5720

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])[C:1](=[O:2])[C:3]([H:4])([H:20])[C:6](=[O:7])[N:8]([C:9]([H:21])([H:22])[H:23])[C:10]([H:24])([H:25])[H:26])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tpi\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC[O-:10]>>[H:20][O:10]CC.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C[c:10]1[cH:11]cccc1)C(=O)N(C)C.CC[O-]>>[H:20][c:10](=cc=cc=[cH+:11])C[C:22](=[CH:21]C(=O)N(C)C)[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5720

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6]#[N:7])[H:24])[H:23].[H:25][C:15]([H:26])([H:27])[C:16]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].c1ccc(cc1)C[C:21](=O)[CH2:20]C#N>>CC[O:10][CH2:20]C#N.c1ccc(cc1)C[C-:21]=O 10=20;20,21=21
5722

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6]#[N:7])[H:24])[H:23].[H:25][C:15]([H:26])([H:27])[C:16]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].c1ccc([cH:21][cH:20]1)CC(=O)CC#N>>[cH-:21]=c(c=cc=[cH:20][O:10]CC)CC(=O)CC#N 10=20;20,21=21
5722

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6]#[N:7])[H:24])[H:23].[H:25][C:15]([H:26])([H:27])[C:16]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tpi\t14\t2; 13\tpi\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C CC[O-:10].[cH:23]1[cH:22][cH:21][c:20](cc1)CC(=O)CC#N>>[cH-:23]=cc=[c:20](CC(=O)CC#N)[O:10]CC.[cH:22]=[cH:21] 10=20;20,21=21,22;22,23=23
5722

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6]#[N:7])[H:24])[H:23].[H:25][C:15]([H:26])([H:27])[C:16]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])[CH2:10][c:11]1ccccc1.CC[O-]>>[H:20][CH2:10][C:22](=[CH:21]C#N)[O-:23].CC[O-].c1cc[c+:11]cc1 10,11=10,20;20,21=21,22;22,23=23
5722

---

[H:23][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:22])[H:21])[C:6]([H:19])([H:20])[C:1](=[O:2])[C:3]([H:4])([H:18])[N+:13](=[O:14])[O-:15])[H:25])[H:24].[H:26][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1cc[cH:10][cH:11]c1)[N+](=O)[O-].CC[O-]>>[H:20][cH:10]1ccc(c[cH+:11]1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5725

---

[H:23][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:22])[H:21])[C:6]([H:19])([H:20])[C:1](=[O:2])[C:3]([H:4])([H:18])[N+:13](=[O:14])[O-:15])[H:25])[H:24].[H:26][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tpi\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
π_O=N > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+:11](=[O:10])[O-].CC[O-]>>[H:20][O:10][N+2:11]([CH:21]=[C:22](Cc1ccccc1)[O-:23])[O-].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5725

---

[H:10023][c:10010]1[c:10011]([c:10012]([c:10007]([c:10008]([c:10009]1[H:10022])[H:10021])[C:10006]([H:10019])([H:10020])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10018])[N+:10013](=[O:10014])[O-:10015])[H:10025])[H:10024].[H:23][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:22])[H:21])[C:6]([H:19])([H:20])[C:1](=[O:2])[C:3]([H:4])([H:18])[N+:13](=[O:14])[O-:15])[H:25])[H:24].[H:26][C:16]([H:27])([H:28])[C:17]([H:29])([H:30])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC[O-:10].c1ccc(cc1)CC(=O)C[N+](=O)[O-]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)C[N+](=O)[O-].c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C(=O)Cc1ccccc1)[N+](=O)[O-].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].CC[O-]>>[H:10][H:20].CC[O-].c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23].c1ccc(cc1)CC(=O)[CH+:11][N+](=O)[O-] 10,11=10,20;20,21=21,22;22,23=23
5727

---

[H:12][C:9]([H:13])([H:14])[C:10]([H:15])([H:16])[O-:5].[H:4][C:3]([H:11])([C:1]#[N:2])[N+:6](=[O:7])[O-:8]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.[CH-:21](C#N)[N+](=O)[O-] 10=20;20,21=21
n_O > π^*_N#C > σ^*_C-H [H:23][CH:22]([C:21]#[N:20])[N+](=O)[O-].CC[O-:10]>>[H-:23].CC[O:10][N:20]=[C:21]=[CH:22][N+](=O)[O-] 10=20;20,21=21,22;22,23=23
5728

---

[H:12][C:9]([H:13])([H:14])[C:10]([H:15])([H:16])[O-:5].[H:4][C:3]([H:11])([C:1]#[N:2])[N+:6](=[O:7])[O-:8]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.[CH-:21](C#N)[N+](=O)[O-] 10=20;20,21=21
n_O > π^*_O=N > σ^*_C-H [H:23][CH:22](C#N)[N+:21](=[O:20])[O-].CC[O-:10]>>[H-:23].CC[O:10][O:20][N+:21](=[CH:22]C#N)[O-] 10=20;20,21=21,22;22,23=23
5728

---

[H:12][C:9]([H:13])([H:14])[C:10]([H:15])([H:16])[O-:5].[H:4][C:3]([H:11])([C:1]#[N:2])[N+:6](=[O:7])[O-:8]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '15\tsigma\t10\t2; 9\tsigma\t12\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.[CH-:21](C#N)[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].C(C#N)[N+](=O)[O-]>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].C(C#N)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
5728

---

[H:12][C:9]([H:13])([H:14])[C:10]([H:15])([H:16])[O-:5].[H:4][C:3]([H:11])([C:1]#[N:2])[N+:6](=[O:7])[O-:8]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('15\tsigma\t10\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.[CH-:21](C#N)[N+](=O)[O-] 10=20;20,21=21
σ_H-C > σ^*_H-C [H:10][CH:11](C)[O-].[H:20][CH:21](C#N)[N+](=O)[O-]>>[H:10][H:20].C[CH+:11][O-].[CH-:21](C#N)[N+](=O)[O-] 10,11=10,20;20,21=21
5728

---

[H:12][C:9]([H:13])([H:14])[C:10]([H:15])([H:16])[O-:5].[H:10004][C:10003]([H:10011])([C:10001]#[N:10002])[N+:10006](=[O:10007])[O-:10008].[H:4][C:3]([H:11])([C:1]#[N:2])[N+:6](=[O:7])[O-:8]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[N+](=O)[O-].CC[O-:10].C(C#N)[N+](=O)[O-]>>[H:20][O:10]CC.C(C#N)[N+](=O)[O-].[CH-:21](C#N)[N+](=O)[O-] 10=20;20,21=21
σ_C-C > σ^*_H-C [H:20][CH:21](C#N)[N+](=O)[O-].CC[O-].[CH2:10]([C:11]#N)[N+](=O)[O-]>>[H:20][CH2:10][N+](=O)[O-].CC[O-].[C+:11]#N.[CH-:21](C#N)[N+](=O)[O-] 10,11=10,20;20,21=21
5730

---

[H:26][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:25])[H:24])[C:9]([H:22])([H:23])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[C:8]([H:19])([H:20])[H:21])/[O:2][H:4])[H:28])[H:27].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].C[C:20](=O)/[CH:21]=C(/Cc1ccccc1)\O>>[H]/[C-:21]=C(/Cc1ccccc1)\O.CC[O:10][C:20](=O)C 10=20;20,21=21
5731

---

[H:26][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:25])[H:24])[C:9]([H:22])([H:23])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[C:8]([H:19])([H:20])[H:21])/[O:2][H:4])[H:28])[H:27].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=O)/C=C(/Cc1ccccc1)\O.CC[O-:10]>>[H-:21].CC[O:10][CH2:20]C(=O)/C=C(/Cc1ccccc1)\O 10=20;20,21=21
5731

---

[H:26][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:25])[H:24])[C:9]([H:22])([H:23])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[C:8]([H:19])([H:20])[H:21])/[O:2][H:4])[H:28])[H:27].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '15\tpi\t10\t2; 9\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][CH:22]([c:21]1[cH:20]cccc1)/C(=C/C(=O)C)/O.CC[O-:10]>>[H-:23].CC[O:10][cH:20]=cc=cc=[c:21]=[CH:22]/C(=C/C(=O)C)/O 10=20;20,21=21,22;22,23=23
5731

---

[H:26][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:25])[H:24])[C:9]([H:22])([H:23])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[C:8]([H:19])([H:20])[H:21])/[O:2][H:4])[H:28])[H:27].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CC[O-:10].CC(=O)/C=C(/Cc1cc[cH:20][cH:21]c1)\O>>CC[O:10][cH:20]1[cH-:21]cc(cc1)C/C(=C/C(=O)C)/O 10=20;20,21=21
5731

---

[H:26][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:25])[H:24])[C:9]([H:22])([H:23])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[C:8]([H:19])([H:20])[H:21])/[O:2][H:4])[H:28])[H:27].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '15\tpi\t10\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > π^*_C-C CC[O-:10].CC(=O)/C=C(/C[c:21]1[cH:20]cccc1)\O>>CC[O:10][cH:20]=cc=cc=[c-:21]C/C(=C/C(=O)C)/O 10=20;20,21=21
5731

---

[H:26][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:25])[H:24])[C:9]([H:22])([H:23])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[C:8]([H:19])([H:20])[H:21])/[O:2][H:4])[H:28])[H:27].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20]/[C:21](=C(\Cc1ccccc1)/O)/C(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)/[C-:21]=C(/Cc1ccccc1)\O 10=20;20,21=21
5731

---

[H:26][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:25])[H:24])[C:9]([H:22])([H:23])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[C:8]([H:19])([H:20])[H:21])/[O:2][H:4])[H:28])[H:27].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('22\tsigma\t9\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](c1ccccc1)/C(=C/C(=O)C)/[O:21][H:20].CC[O-]>>[H:10][H:20].CC[O-].CC(=O)/C=C(/[CH+:11]c1ccccc1)\[O-:21] 10,11=10,20;20,21=21
5731

---

[H:26][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:25])[H:24])[C:9]([H:22])([H:23])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[C:8]([H:19])([H:20])[H:21])/[O:2][H:4])[H:28])[H:27].[H:29][C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('24\tsigma\t11\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1ccccc1C/C(=C/C(=O)C)/[O:21][H:20].CC[O-]>>[H:10][H:20].CC[O-].CC(=O)/C=C(/Cc1cccc[c+:11]1)\[O-:21] 10,11=10,20;20,21=21
5731

---

[H:22][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:23])[H:24])[C:12]([H:27])([H:28])/[C:13](=[C:14](\[H:29])/[C:1](=[O:2])[Cl:15])/[O:16][H:30])[H:25])[H:26].[H:17][C:3]([H:18])([H:19])[C:4]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21][O-:10].c1ccc(cc1)C/C(=C/C(=O)Cl)/O>>[CH3:20][O:10][CH2-:21].c1ccc(cc1)C/C(=C/C(=O)Cl)/O 10=20;20,21=21
5734

---

[H:22][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:23])[H:24])[C:12]([H:27])([H:28])/[C:13](=[C:14](\[H:29])/[C:1](=[O:2])[Cl:15])/[O:16][H:30])[H:25])[H:26].[H:17][C:3]([H:18])([H:19])[C:4]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t22\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1)C/C(=C/C(=O)Cl)/O.CC[O-:10]>>[H-:21].CC[O:10][c:20]1ccc(cc1)C/C(=C/C(=O)Cl)/O 10=20;20,21=21
5734

---

[H:22][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:23])[H:24])[C:12]([H:27])([H:28])/[C:13](=[C:14](\[H:29])/[C:1](=[O:2])[Cl:15])/[O:16][H:30])[H:25])[H:26].[H:17][C:3]([H:18])([H:19])[C:4]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t7\t2; 8\tsigma\t9\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)C/C(=C/C(=O)Cl)/O.CC[O-:10]>>[H:20][O:10]CC.c1c[c:21][cH:22][c-:23]([cH]1)C/C(=C/C(=O)Cl)/O 10=20;20,21=21,22;22,23=23
5734

---

[H:22][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:23])[H:24])[C:12]([H:27])([H:28])/[C:13](=[C:14](\[H:29])/[C:1](=[O:2])[Cl:15])/[O:16][H:30])[H:25])[H:26].[H:17][C:3]([H:18])([H:19])[C:4]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 14\tpi\t13\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])Cl 10=20;20,21=21
n_O > π^*_O=C > π^*_C=C CC[O-:10].c1ccc(cc1)C/[C:23](=[CH:22]/[C:21](=[O:20])Cl)/O>>CC[O:10][O:20][C:21](=[CH:22][C-:23](Cc1ccccc1)O)Cl 10=20;20,21=21,22;22,23=23
5734

---

[H:22][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:23])[H:24])[C:12]([H:27])([H:28])/[C:13](=[C:14](\[H:29])/[C:1](=[O:2])[Cl:15])/[O:16][H:30])[H:25])[H:26].[H:17][C:3]([H:18])([H:19])[C:4]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t14\t2; 1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])Cl 10=20;20,21=21
n_O > π^*_C=C > π^*_C=O CC[O-:10].c1ccc(cc1)C/[C:20](=[CH:21]/[C:22](=[O:23])Cl)/O>>CC[O:10][C:20](Cc1ccccc1)([CH:21]=[C:22]([O-:23])Cl)O 10=20;20,21=21,22;22,23=23
5734

---

[H:22][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:23])[H:24])[C:12]([H:27])([H:28])/[C:13](=[C:14](\[H:29])/[C:1](=[O:2])[Cl:15])/[O:16][H:30])[H:25])[H:26].[H:17][C:3]([H:18])([H:19])[C:4]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t14\t2; 1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20]/[C:21](=C(\Cc1ccccc1)/O)/[C:22](=[O:23])Cl.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)CC(=[C:21]=[C:22]([O-:23])Cl)O 10=20;20,21=21,22;22,23=23
5734

---

[H:22][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:23])[H:24])[C:12]([H:27])([H:28])/[C:13](=[C:14](\[H:29])/[C:1](=[O:2])[Cl:15])/[O:16][H:30])[H:25])[H:26].[H:17][C:3]([H:18])([H:19])[C:4]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t1\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_Cl-C CC[O-:10].c1ccc(cc1)C/C(=C/[C:21](=O)[Cl:20])/O>>CC[O:10][Cl:20].c1ccc(cc1)C/C(=C/[C-:21]=O)/O 10=20;20,21=21
5734

---

[H:22][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:23])[H:24])[C:12]([H:27])([H:28])/[C:13](=[C:14](\[H:29])/[C:1](=[O:2])[Cl:15])/[O:16][H:30])[H:25])[H:26].[H:17][C:3]([H:18])([H:19])[C:4]([H:20])([H:21])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('13\tsigma\t16\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])Cl 10=20;20,21=21
σ_C-O > π^*_C=O CC[O-].c1ccc(cc1)C/[C:10](=C/[C:20](=[O:21])Cl)/[OH:11]>>CC[O-].c1ccc(cc1)C[C:10]2=C[C:20]2([O-:21])Cl.[OH+:11] 10,11=10,20;20,21=21
5734

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2; 1\tsigma\t6\t2')
n_O > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-O CC[O:23][C@:22](/[CH:21]=[C:20](/Cc1ccccc1)\O)([O-:10])Cl>>CC[O-:23].c1ccc(cc1)C[C:20]2([CH:21]=[C@:22]([O:10]2)Cl)O 10=20;20,21=21,22;22,23=23
5737

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-Cl CCO[C@:22](/[CH:21]=[C:20](/Cc1ccccc1)\O)([O-:10])[Cl:23]>>CCO[C@:22]1=[CH:21][C:20]([O:10]1)(Cc2ccccc2)O.[Cl-:23] 10=20;20,21=21,22;22,23=23
5737

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t25\t2')
n_O > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccccc1C/C(=C/[C@]([O-:10])(OCC)Cl)/O>>[H-:21].CCO[C@@]1(C=C(Cc2cccc[c:20]2[O:10]1)O)Cl 10=20;20,21=21
5737

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tpi\t11\t2')
n_O > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C CCO[C@](/C=C(/Cc1ccc[cH:20][cH:21]1)\O)([O-:10])Cl>>[cH-:21]=c1ccc[cH:20][O:10][C@@](/C=C(/C1)\O)(OCC)Cl 10=20;20,21=21
5737

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '28\tsigma\t14\t2; 13\tsigma\t12\t2')
n_O > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)C/C(=C/[C@]([O-:10])(OCC)Cl)/O>>[H:20][O:10][C@@](/C=C(/Cc1c[cH-:23][cH:22][c:21]c1)\O)(OCC)Cl 10=20;20,21=21,22;22,23=23
5737

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl [CH3:10][CH2:11]O[C@:20](/C=C(/Cc1ccccc1)\O)([O-])[Cl:21]>>[CH3:10][C@:20](/C=C(/Cc1ccccc1)\O)([O-])O[CH2+:11].[Cl-:21] 10,11=10,20;20,21=21
5737

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
σ_O-C > σ^*_C-Cl C[CH2:11][O:10][C@:20](/C=C(/Cc1ccccc1)\O)([O-])[Cl:21]>>C[CH2+:11].c1ccc(cc1)C/C(=C/[C@:20](=[O:10])[O-])/O.[Cl-:21] 10,11=10,20;20,21=21
5737

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tpi\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
π_C-C > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1ccc[cH:10][cH:11]1)\O)([O-])[Cl:21]>>[cH+:11]=c1ccc[cH:10][C@:20](/C=C(/C1)\O)([O-])OCC.[Cl-:21] 10,11=10,20;20,21=21
5737

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tpi\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
π_C-C > σ^*_C-Cl CCO[C@:20](/C=C(/Cc1c[cH:11][cH:10]cc1)\O)([O-])[Cl:21]>>[cH+:11]=cc1cc[cH:10][C@:20](/C=C(/C1)\O)([O-])OCC.[Cl-:21] 10,11=10,20;20,21=21
5737

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t7\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-Cl [H:20]/[C:21](=C(\Cc1ccccc1)/O)/[C@@:22]([O-:10])(OCC)[Cl:23]>>[H:20][O:10][C@@:22](=[C:21]=C(Cc1ccccc1)O)OCC.[Cl-:23] 10=20;20,21=21,22;22,23=23
5740

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_C-Cl CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@](/C=C(/[CH2:20][c:21]1ccccc1)\O)([O-:10])Cl>>CCO[C@]1(C=C([CH2:20][O:10]1)O)Cl.c1cc[c-:21]cc1 10=20;20,21=21
5740

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t12\t2')
n_O > σ^*_C-Cl CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO[C@@](/C=C(/Cc1cc[cH:20][cH:21]c1)\O)([O-:10])Cl>>CCO[C@]1(/C=C(/Cc2c[cH-:21][cH:20](cc2)[O:10]1)\O)Cl 10=20;20,21=21
5740

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl [CH3:11][CH2:10]O[C@@:20](/C=C(/Cc1ccccc1)\O)([O-])[Cl:21]>>[CH3+:11].c1ccc(cc1)C/C(=C/[C@:20]2([CH2:10]O2)[O-])/O.[Cl-:21] 10,11=10,20;20,21=21
5740

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tpi\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
π_C-C > σ^*_C-Cl CCO[C@@:20](/C=C(/Cc1c[cH:11][cH:10]cc1)\O)([O-])[Cl:21]>>[cH+:11]=cc1cc[cH:10][C@@:20](/C=C(/C1)\O)([O-])OCC.[Cl-:21] 10,11=10,20;20,21=21
5740

---

[H:27][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:26])[H:25])[C:9]([H:23])([H:24])/[C:8](=[C:7](\[H:22])/[C@@:1]([O-:2])([O:6][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[H:19])[Cl:3])/[O:16][H:30])[H:29])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('15\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.[Cl-:21] 10=20;20,21=21
σ_C:C > σ^*_C-Cl CCO[C@@:20](/C=C(/Cc1[cH:10][cH:11]ccc1)\O)([O-])[Cl:21]>>CCO[C@:20]1(C=C(Cc2[cH:10]1[cH+:11]ccc2)O)[O-].[Cl-:21] 10,11=10,20;20,21=21
5740

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tpi\t9\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > π^*_C-C CC[O-:10].c1c[cH:20][c:21](cc1)C/C(=C/C(=O)OC(=O)c2ccccc2)/O>>CC[O:10][cH:20]=cc=cc=[c-:21]C/C(=C/C(=O)OC(=O)c1ccccc1)/O 10=20;20,21=21
5743

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t39\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cccc(c1)C(=O)OC(=O)/C=C(/Cc2ccccc2)\O.CC[O-:10]>>[H-:21].CC[O:10][c:20]1cccc(c1)C(=O)OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21
5743

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tpi\t21\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > π^*_C-C CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)OC(=O)c2c[cH:20][cH:21]cc2)/O>>[cH-:21]=cc=c(c=[cH:20][O:10]CC)C(=O)OC(=O)/C=C(/Cc1ccccc1)\O 10=20;20,21=21
5743

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t4\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[O-:10].c1ccc(cc1)C/C(=C/C(=O)OC(=O)c2ccccc2)/O>>[H:20][O:10][CH-:21]C.c1ccc(cc1)C/C(=C/C(=O)OC(=O)c2ccccc2)/O 10=20;20,21=21
5743

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
σ_O-C > π^*_C=O C[CH2:11][O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>C[CH2+:11].c1ccc(cc1)C/C(=C/[C:20]([O-:21])([O-:10])OC(=O)c2ccccc2)/O 10,11=10,20;20,21=21
5743

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tpi\t6\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
π_C-C > π^*_C=O CC[O-].[cH:11]1[cH:10]cc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>[cH+:11]=cc=c1c[cH:10][C:20](C=C(C1)O)([O-:21])OC(=O)c2ccccc2.CC[O-] 10,11=10,20;20,21=21
5743

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tpi\t10\t2; 11\tsigma\t34\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
σ_C-H > π_C-C > π^*_C=O [H:13][c:12]1ccc[c:10]([cH:11]1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.CC[O-]>>[H+:13].[cH:11]=[c:12]c=cc=[c:10]1CC(=C[C:20]1([O-:21])OC(=O)c2ccccc2)O.CC[O-] 10,11=10,20;12,13=11,12;20,21=21
5743

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('17\tpi\t16\t2; 18\tpi\t23\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
π_C-C > π_O=C > π^*_C=O CC[O-].c1ccc(cc1)C/C(=C/[C:20](=[O:21])O[C:11](=[O:10])[c:12]2[cH:13]cccc2)/O>>[cH+:13]=cc=cc=[c:12]=[C:11]1[O:10][C:20](O1)(/C=C(/Cc2ccccc2)\O)[O-:21].CC[O-] 10,11=10,20;12,13=11,12;20,21=21
5743

---

[H:10040][c:10021]1[c:10022]([c:10023]([c:10018]([c:10019]([c:10020]1[H:10039])[H:10038])[C:10016](=[O:10017])[O:10015][C:10001](=[O:10002])/[C:10014](=[C:10013](/[C:10012]([H:10035])([H:10036])[c:10009]2[c:10010]([c:10011]([c:10006]([c:10007]([c:10008]2[H:10032])[H:10031])[H:10030])[H:10034])[H:10033])\[O:10024][H:10043])/[H:10037])[H:10042])[H:10041].[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)OC(=O)c2ccccc2)/O.c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.c1ccc(cc1)C/C(=C/C(=O)OC(=O)c2ccccc2)/O 10=20;20,21=21
n_O > π^*_C=O CC[O-].c1ccc(cc1)C/C(=C/C(=[O:10])OC(=O)c2ccccc2)/O.c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O-].c1ccc(cc1)C/C(=C/C(=[O+:10][C:20](/C=C(/Cc2ccccc2)\O)([O-:21])OC(=O)c3ccccc3)OC(=O)c4ccccc4)/O 10=20;20,21=21
5745

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21
σ_C-O > π^*_C=O C[CH2:10][O-:11].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O>>C[CH2:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O.[O:11] 10,11=10,20;20,21=21
5746

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2; 6\tpi\t11\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O CC[O-].[cH:12]1[cH:13]cc([cH:10][cH:11]1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O>>[cH:12]=[cH:11].[cH+:13]=cc1[cH:10][C:20](OC(=O)/C=C(/C1)\O)(c2ccccc2)[O-:21].CC[O-] 10,11=10,20;12,13=11,12;20,21=21
5746

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21
σ_C:C > π^*_C=O CC[O-].c1cc[c:11]([cH:10]c1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O>>CC[O-].c1ccc(cc1)[C:20]2([cH:10]3cccc[c+:11]3C/C(=C/C(=O)O2)/O)[O-:21] 10,11=10,20;20,21=21
5746

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tpi\t6\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21
π_C-C > π^*_C=O CC[O-].[cH:11]1[cH:10]cc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O>>[cH+:11]=cc=c1c[cH:10][C:20](OC(=O)/C=C(/C1)\O)(c2ccccc2)[O-:21].CC[O-] 10,11=10,20;20,21=21
5746

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tpi\t10\t2; 11\tsigma\t34\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21
σ_C-H > π_C-C > π^*_C=O [H:13][c:12]1ccc[c:10]([cH:11]1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.CC[O-]>>[H+:13].[cH:11]=[c:12]c=cc=[c:10]1CC(=CC(=O)O[C:20]1(c2ccccc2)[O-:21])O.CC[O-] 10,11=10,20;12,13=11,12;20,21=21
5746

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tsigma\t37\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21
σ_C-H > π^*_C=O [H:11]/[C:10](=C(\Cc1ccccc1)/O)/C(=O)O[C:20](=[O:21])c2ccccc2.CC[O-]>>[H+:11].CC[O-].c1ccc(cc1)C/C(=[C:10]\2/C(=O)O[C:20]2(c3ccccc3)[O-:21])/O 10,11=10,20;20,21=21
5746

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('25\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11]C[O-].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O>>[H:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O.[CH2+:11]C[O-] 10,11=10,20;20,21=21
5746

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tpi\t10\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > π^*_C-C CC[O-:10].c1c[cH:21][c:20](cc1)C/C(=C/C(=O)OC(=O)c2ccccc2)/O>>[cH-:21]=cc=cc=[c:20](C/C(=C/C(=O)OC(=O)c1ccccc1)/O)[O:10]CC 10=20;20,21=21
5748

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '32\tsigma\t8\t2; 9\tsigma\t12\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[CH2:23]/C(=C/C(=O)OC(=O)c2ccccc2)/O.CC[O-:10]>>[H:20][O:10]CC.[CH2-:23]/C(=C/C(=O)OC(=O)c1ccccc1)/O.c1cc[c:21][c:22]c1 10=20;20,21=21,22;22,23=23
5748

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '34\tsigma\t11\t2; 10\tpi\t9\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[c:23]([cH:22]1)C/C(=C/C(=O)OC(=O)c2ccccc2)/O.CC[O-:10]>>[H:20][O:10]CC.[cH:22]=[c:21]c=cc=[c-:23]C/C(=C/C(=O)OC(=O)c1ccccc1)/O 10=20;20,21=21,22;22,23=23
5748

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '33\tsigma\t10\t2; 11\tpi\t6\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1C/C(=C/C(=O)OC(=O)c2ccccc2)/O.CC[O-:10]>>[H:20][O:10]CC.[cH-:23]=cc=c([c:21]=[cH:22])C/C(=C/C(=O)OC(=O)c1ccccc1)/O 10=20;20,21=21,22;22,23=23
5748

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '43\tsigma\t24\t2; 13\tsigma\t12\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21]/[C:22](=C\C(=O)OC(=O)c1ccccc1)/[CH2:23]c2ccccc2.CC[O-:10]>>[H:20][O:10]CC.[CH2-:23]c1ccccc1.c1ccc(cc1)C(=O)OC(=O)C=[C:22]=[O:21] 10=20;20,21=21,22;22,23=23
5748

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 14\tpi\t13\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > π^*_O=C > π^*_C=C CC[O-:10].c1ccc(cc1)C/[C:23](=[CH:22]/[C:21](=[O:20])OC(=O)c2ccccc2)/O>>CC[O:10][O:20][C:21](=[CH:22][C-:23](Cc1ccccc1)O)OC(=O)c2ccccc2 10=20;20,21=21,22;22,23=23
5748

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tpi\t16\t2; 18\tsigma\t19\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > π^*_O=C > σ^*_C:C CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:21](=[O:20])[c:22]2cccc[cH:23]2)/O>>CC[O:10][O:20][C:21](=[c:22]1[cH-:23]cccc1)OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21,22;22,23=23
5748

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '38\tsigma\t19\t2; 20\tsigma\t21\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1C(=O)OC(=O)/C=C(/Cc2ccccc2)\O.CC[O-:10]>>[H:20][O:10]CC.[cH-:23]1[cH]cc([c:21][cH:22]1)C(=O)OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21,22;22,23=23
5748

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
σ_C-C > π^*_C=O [CH3:10][CH2:11][O-].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>[CH3:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[CH2+:11][O-] 10,11=10,20;20,21=21
5748

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
π_C-C > π^*_C=O CC[O-].c1ccc([cH:11][cH:10]1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>[cH+:11]=c1ccc[cH:10][C:20](/C=C(/C1)\O)([O-:21])OC(=O)c2ccccc2.CC[O-] 10,11=10,20;20,21=21
5748

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tpi\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
π_C-C > π^*_C=O CC[O-].c1c[cH:10][c:11](cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O-].c1cc[c+:11]C/C(=C/[C:20]([cH:10]c1)([O-:21])OC(=O)c2ccccc2)/O 10,11=10,20;20,21=21
5748

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('16\tsigma\t18\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
σ_C-C > π^*_C=O CC[O-].c1ccc(cc1)C/C(=C/[C:20](=[O:21])O[C:10](=O)[c:11]2ccccc2)/O>>CC[O-].c1cc[c+:11]cc1.c1ccc(cc1)C/C(=C/[C:20]2([C:10](=O)O2)[O-:21])/O 10,11=10,20;20,21=21
5748

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('18\tpi\t23\t2; 22\tpi\t21\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O CC[O-].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)[c:10]2[cH:11][cH:12][cH:13]cc2)/O>>[cH:12]=[cH:11].[cH+:13]=cc=[c:10]1C(=O)O[C:20]1(/C=C(/Cc2ccccc2)\O)[O-:21].CC[O-] 10,11=10,20;12,13=11,12;20,21=21
5748

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('23\tsigma\t22\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
σ_C:C > π^*_C=O CC[O-].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2[cH:10][cH:11]ccc2)/O>>CC[O-].c1ccc(cc1)C/C(=C/[C:20]2([cH:10]3[cH+:11]cccc3C(=O)O2)[O-:21])/O 10,11=10,20;20,21=21
5748

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tpi\t13\t2; 24\tsigma\t43\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
σ_O-H > π_C=C > π^*_C=O [H:13][O:12]/[C:11](=[CH:10]\[C:20](=[O:21])OC(=O)c1ccccc1)/Cc2ccccc2.CC[O-]>>[H+:13].CC[O-].c1ccc(cc1)C[C:11](=[O:12])[CH:10]=[C:20]([O-:21])OC(=O)c2ccccc2 10,11=10,20;12,13=11,12;20,21=21
5748

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('39\tsigma\t20\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1cccc(c1)C(=O)O[C:20](=[O:21])/C=C(/Cc2ccccc2)\O.CC[O-]>>[H:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccc[c+:11]c2.CC[O-] 10,11=10,20;20,21=21
5748

---

[H:10040][c:10021]1[c:10022]([c:10023]([c:10018]([c:10019]([c:10020]1[H:10039])[H:10038])[C:10016](=[O:10017])[O:10015][C:10001](=[O:10002])/[C:10014](=[C:10013](/[C:10012]([H:10035])([H:10036])[c:10009]2[c:10010]([c:10011]([c:10006]([c:10007]([c:10008]2[H:10032])[H:10031])[H:10030])[H:10034])[H:10033])\[O:10024][H:10043])/[H:10037])[H:10042])[H:10041].[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:16](=[O:17])[O:15][C:1](=[O:2])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10013\tpi\t10014\t2; 10001\tpi\t10002\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)OC(=O)c2ccccc2)/O.c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.c1ccc(cc1)C/C(=C/C(=O)OC(=O)c2ccccc2)/O 10=20;20,21=21
π_C=O > π_C=C > π^*_C=O CC[O-].c1ccc(cc1)C/[C:10](=[CH:11]/[C:12](=[O:13])OC(=O)c2ccccc2)/O.c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>CC[O-].c1ccc(cc1)C/C(=C/[C:20]([C:10](Cc2ccccc2)([CH:11]=[C:12]([O+:13])OC(=O)c3ccccc3)O)([O-:21])OC(=O)c4ccccc4)/O 10,11=10,20;12,13=11,12;20,21=21
5750

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('19\tsigma\t18\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21
σ_C:C > π^*_C=O CC[O-].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])[c:11]2cccc[cH:10]2)/O>>CC[O-].c1ccc(cc1)C/C(=C/C(=O)O[C:20]2([cH:10]3[c+:11]2cccc3)[O-:21])/O 10,11=10,20;20,21=21
5751

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('20\tsigma\t39\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][c:10]1cccc(c1)[C:20](=[O:21])OC(=O)/C=C(/Cc2ccccc2)\O.CC[O-]>>[H+:11].CC[O-].c1ccc(cc1)C/C(=C/C(=O)O[C:20]2([c:10]3cccc2c3)[O-:21])/O 10,11=10,20;20,21=21
5751

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('21\tsigma\t40\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][c:10]1ccc(cc1)[C:20](=[O:21])OC(=O)/C=C(/Cc2ccccc2)\O.CC[O-]>>[H+:11].CC[O-].c1ccc(cc1)C/C(=C/C(=O)O[C:20]2([c:10]3ccc2cc3)[O-:21])/O 10,11=10,20;20,21=21
5751

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('21\tpi\t22\t2; 23\tpi\t18\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O CC[O-].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])[c:13]2[cH:12][cH:11][cH:10]cc2)/O>>[cH:11]=[cH:12].CC[O-].c1ccc(cc1)C/C(=C/C(=O)O[C:20]2([cH:10]cc[c+:13]2)[O-:21])/O 10,11=10,20;12,13=11,12;20,21=21
5751

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:1](=[O:2])[O:17][C:15](=[O:16])/[C:14](=[C:13](/[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])\[O:24][H:43])/[H:37])[H:42])[H:41].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('32\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O>>CC[O:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1ccccc1C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.CC[O-]>>[H:10][C:20](c1ccccc1)([O-:21])OC(=O)/C=C(/Cc2cccc[c+:11]2)\O.CC[O-] 10,11=10,20;20,21=21
5751

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '28\tsigma\t5\t2; 6\tsigma\t1\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH:21](C)[O:22][C@:23](/C=C(/Cc1ccccc1)\O)([O-:10])OC(=O)c2ccccc2>>[H:20][O:10][C@-:23](/C=C(/Cc1ccccc1)\O)OC(=O)c2ccccc2.C[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
5753

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '31\tsigma\t9\t2; 8\tsigma\t16\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](c1ccccc1)/[C:22](=C/[C@]([O-:10])(OCC)OC(=O)c2ccccc2)/[OH:23]>>[H:20][O:10][C@@](C=[C:22]=[CH:21]c1ccccc1)(OCC)OC(=O)c2ccccc2.[OH-:23] 10=20;20,21=21,22;22,23=23
5753

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '34\tsigma\t12\t2; 11\tsigma\t10\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)C/C(=C/[C@]([O-:10])(OCC)OC(=O)c2ccccc2)/O>>[H:20][O:10][C@@](/C=C(/C[c-:23]1[cH]cc[c:21][cH:22]1)\O)(OCC)OC(=O)c2ccccc2 10=20;20,21=21,22;22,23=23
5753

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tpi\t10\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C CCO[C@](/C=C(/C[c:21]1[cH:20]cccc1)\O)([O-:10])OC(=O)c2ccccc2>>CCO[C@@]1(/C=C(/C[c-:21]cccc[cH:20][O:10]1)\O)OC(=O)c2ccccc2 10=20;20,21=21
5753

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][CH2:10]O[C@:20](/C=C(/Cc1ccccc1)\O)([O-])[O:21]C(=O)c2ccccc2>>[CH3+:11].c1ccc(cc1)C/C(=C/[C@@:20]2([CH2:10]O2)[O-])/O.c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
5753

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C[CH2:10][O:11][C@:20](/C=C(/Cc1ccccc1)\O)([O-])[O:21]C(=O)c2ccccc2>>C[CH2:10][C@:20](/C=C(/Cc1ccccc1)\O)([O-])[O+:11].c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
5753

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t28\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C)O[C@:20](/C=C(/Cc1ccccc1)\O)([O-])[O:21]C(=O)c2ccccc2>>[H+:11].C[CH:10]1[C@:20](O1)(/C=C(/Cc2ccccc2)\O)[O-].c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
5753

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CCO[C@:20](/C=[C:11](/[CH2:10]c1ccccc1)\O)([O-])[O:21]C(=O)c2ccccc2>>CCO[C@@:20]([CH2:10]c1ccccc1)(/C=[C+:11]/O)[O-].c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
5753

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('18\tpi\t17\t2; 19\tpi\t24\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C-C > π_O=C > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-])[O:21][C:11](=[O:10])[c:12]2[cH:13]cccc2>>[cH+:13]=cc=cc=[c:12]=[C:11]([O-:21])[O:10][C@:20](/C=C(/Cc1ccccc1)\O)([O-])OCC 10,11=10,20;12,13=11,12;20,21=21
5753

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('38\tsigma\t16\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_H-O > σ^*_C-O [H:10][O:11]/C(=C\[C@:20]([O-])(OCC)[O:21]C(=O)c1ccccc1)/Cc2ccccc2>>[H:10][C@:20](/C=C(/Cc1ccccc1)\[O+:11])([O-])OCC.c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
5753

---

[H:10041][c:10022]1[c:10023]([c:10024]([c:10019]([c:10020]([c:10021]1[H:10040])[H:10039])[C:10017](=[O:10018])[O:10003][C@@:10001](/[C:10007](=[C:10008](/[C:10009]([H:10031])([H:10032])[c:10010]2[c:10015]([c:10014]([c:10013]([c:10012]([c:10011]2[H:10033])[H:10034])[H:10035])[H:10036])[H:10037])\[O:10016][H:10038])/[H:10030])([O-:10002])[O:10006][C:10005]([H:10028])([H:10029])[C:10004]([H:10025])([H:10026])[H:10027])[H:10043])[H:10042].[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10017\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](/C=C(/Cc1ccccc1)\O)([O-])OC(=O)c2ccccc2.CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.CCO[C@](/C=C(/Cc1ccccc1)\O)([O-])OC(=O)c2ccccc2.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O CCO[C@](/C=C(/Cc1ccccc1)\O)([O-])[O:10][C:11](=O)c2ccccc2.CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-])[O:21]C(=O)c2ccccc2>>CCO[C@](/C=C(/Cc1ccccc1)\O)([O-])[O:10][C@:20](/C=C(/Cc2ccccc2)\O)([O-])OCC.c1ccc(cc1)[C+:11]=O.c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
5755

---

[H:10041][c:10022]1[c:10023]([c:10024]([c:10019]([c:10020]([c:10021]1[H:10040])[H:10039])[C:10017](=[O:10018])[O:10003][C@@:10001](/[C:10007](=[C:10008](/[C:10009]([H:10031])([H:10032])[c:10010]2[c:10015]([c:10014]([c:10013]([c:10012]([c:10011]2[H:10033])[H:10034])[H:10035])[H:10036])[H:10037])\[O:10016][H:10038])/[H:10030])([O-:10002])[O:10006][C:10005]([H:10028])([H:10029])[C:10004]([H:10025])([H:10026])[H:10027])[H:10043])[H:10042].[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10018\tpi\t10017\t2; 10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](/C=C(/Cc1ccccc1)\O)([O-])OC(=O)c2ccccc2.CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.CCO[C@](/C=C(/Cc1ccccc1)\O)([O-])OC(=O)c2ccccc2.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π_O=C > σ^*_C-O CCO[C@](/C=C(/Cc1ccccc1)\O)([O-])[O:12][C:11](=[O:10])c2ccccc2.CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-])[O:10][C:11](=[O+:12][C@@](/C=C(/Cc2ccccc2)\O)([O-])OCC)c3ccccc3.c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;12=11;20,21=21
5755

---

[H:10041][c:10022]1[c:10023]([c:10024]([c:10019]([c:10020]([c:10021]1[H:10040])[H:10039])[C:10017](=[O:10018])[O:10003][C@@:10001](/[C:10007](=[C:10008](/[C:10009]([H:10031])([H:10032])[c:10010]2[c:10015]([c:10014]([c:10013]([c:10012]([c:10011]2[H:10033])[H:10034])[H:10035])[H:10036])[H:10037])\[O:10016][H:10038])/[H:10030])([O-:10002])[O:10006][C:10005]([H:10028])([H:10029])[C:10004]([H:10025])([H:10026])[H:10027])[H:10043])[H:10042].[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10008\tpi\t10007\t2; 10001\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](/C=C(/Cc1ccccc1)\O)([O-])OC(=O)c2ccccc2.CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@:20](=[O:10])/C=C(/Cc1ccccc1)\O.CCO[C@](/C=C(/Cc1ccccc1)\O)([O-])OC(=O)c2ccccc2.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-O > π_C=C > σ^*_C-O CC[O:13][C@:12](/[CH:11]=[C:10](/Cc1ccccc1)\O)([O-])OC(=O)c2ccccc2.CCO[C@:20](/C=C(/Cc1ccccc1)\O)([O-])[O:21]C(=O)c2ccccc2>>CC[O+:13].CCO[C@:20](/C=C(/Cc1ccccc1)\O)([C:10](Cc2ccccc2)([CH:11]=[C@@:12]([O-])OC(=O)c3ccccc3)O)[O-].c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
5755

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@](/C=C(/[CH2:20][c:21]1ccccc1)\O)([O-:10])OC(=O)c2ccccc2>>CCO[C@]1(C=C([CH2:20][O:10]1)O)OC(=O)c2ccccc2.c1cc[c-:21]cc1 10=20;20,21=21
5756

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '33\tsigma\t11\t2; 10\tpi\t15\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[cH:23][c:22]1C/C(=C/[C@@]([O-:10])(OCC)OC(=O)c2ccccc2)/O>>[H:20][O:10][C@](/C=C(/C[c:22]=[c:21]c=cc=[cH-:23])\O)(OCC)OC(=O)c1ccccc1 10=20;20,21=21,22;22,23=23
5756

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tpi\t14\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C CCO[C@@](/C=C(/Cc1c[cH:21][cH:20]cc1)\O)([O-:10])OC(=O)c2ccccc2>>[cH-:21]=cc1cc[cH:20][O:10][C@](/C=C(/C1)\O)(OCC)OC(=O)c2ccccc2 10=20;20,21=21
5756

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t35\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1)C/C(=C/[C@@]([O-:10])(OCC)OC(=O)c2ccccc2)/O>>[H-:21].CCO[C@]1(/C=C(/Cc2cc[c:20](cc2)[O:10]1)\O)OC(=O)c3ccccc3 10=20;20,21=21
5756

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tpi\t19\t2; 17\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-O CCO[C@@](/C=C(/Cc1ccccc1)\O)([O-:10])[O:23][C:22](=O)[c:21]2[cH:20]cccc2>>CCO[C@](/C=C(/Cc1ccccc1)\O)([O-:23])[O:10][cH:20]=cc=cc=[c:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
5756

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tsigma\t20\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO[C@@](/C=C(/Cc1ccccc1)\O)([O-:10])OC(=O)[c:20]2cccc[cH:21]2>>CCO[C@@]1(OC(=O)[c:20]2([cH-:21]cccc2)[O:10]1)/C=C(/Cc3ccccc3)\O 10=20;20,21=21
5756

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t21\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CCO[C@@](/C=C(/Cc1ccccc1)\O)([O-:10])OC(=O)c2cc[cH:20][cH:21]c2>>CCO[C@]1([O:10][cH:20]2[cH-:21]cc(cc2)C(=O)O1)/C=C(/Cc3ccccc3)\O 10=20;20,21=21
5756

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '41\tsigma\t22\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1)C(=O)O[C@](/C=C(/Cc2ccccc2)\O)([O-:10])OCC>>[H:20][O:10][C@](/C=C(/Cc1ccccc1)\O)(OCC)OC(=O)c2cc[c-:21]cc2 10=20;20,21=21
5756

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C=C > σ^*_C-O CCO[C@@:20](/[CH:11]=[C:10](/Cc1ccccc1)\O)([O-])[O:21]C(=O)c2ccccc2>>CCO[C@:20]1([CH+:11][C:10]1(Cc2ccccc2)O)[O-].c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
5756

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tpi\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccc[cH:10][cH:11]1)\O)([O-])[O:21]C(=O)c2ccccc2>>[cH+:11]=c1ccc[cH:10][C@@:20](/C=C(/C1)\O)([O-])OCC.c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
5756

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('24\tpi\t19\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-])[O:21]C(=O)[c:11]2[cH:10]cccc2>>CCO[C@:20]([cH:10]=cc=cc=[c+:11]C(=O)[O-:21])(/C=C(/Cc1ccccc1)\O)[O-] 10,11=10,20;20,21=21
5756

---

[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:3][C@:1](/[C:7](=[C:8](/[C:9]([H:31])([H:32])[c:10]2[c:15]([c:14]([c:13]([c:12]([c:11]2[H:33])[H:34])[H:35])[H:36])[H:37])\[O:16][H:38])/[H:30])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])[H:43])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('38\tsigma\t16\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](/C=C(/Cc1ccccc1)\O)([O-:10])[O:21]C(=O)c2ccccc2>>CCO[C@@:20](=[O:10])/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_H-O > σ^*_C-O [H:10][O:11]/C(=C\[C@@:20]([O-])(OCC)[O:21]C(=O)c1ccccc1)/Cc2ccccc2>>[H:10][C@@:20](/C=C(/Cc1ccccc1)\[O+:11])([O-])OCC.c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
5756

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '23\tpi\t18\t2; 19\tpi\t20\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CCO[C@](c1ccccc1)([O-:10])OC(=O)/C=C(/C[c:21]2[cH:20]cc[cH:23][cH:22]2)\O>>[cH-:23]=cc=[cH:20][O:10][C@@](c1ccccc1)(OCC)OC(=O)/C=C(/C[c:21]=[cH:22])\O 10=20;20,21=21,22;22,23=23
5759

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '31\tsigma\t9\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1cccc(c1)[C@]([O-:10])(OCC)OC(=O)/C=C(/Cc2ccccc2)\O>>[H:20][O:10][C@@](c1ccc[c-:21]c1)(OCC)OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21
5759

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('18\tsigma\t19\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_C:C > σ^*_C-O CCO[C@:20](c1ccccc1)([O-])[O:21]C(=O)/C=C(/C[c:10]2cccc[cH:11]2)\O>>CCO[C@:20](c1ccccc1)([c:10]2(cccc[cH+:11]2)C/C(=C/C(=O)[O-:21])/O)[O-] 10,11=10,20;20,21=21
5759

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('20\tsigma\t39\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][c:10]1cccc(c1)C/C(=C/C(=O)[O:21][C@@:20](c2ccccc2)([O-])OCC)/O>>[H+:11].CCO[C@:20](c1ccccc1)([c:10]2cccc(c2)C/C(=C/C(=O)[O-:21])/O)[O-] 10,11=10,20;20,21=21
5759

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('23\tpi\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
π_C-C > σ^*_C-O CCO[C@:20](c1ccccc1)([O-])[O:21]C(=O)/C=C(/C[c:11]2[cH:10]cccc2)\O>>CCO[C@@:20]([cH:10]=cc=cc=[c+:11]C/C(=C/C(=O)[O-:21])/O)(c1ccccc1)[O-] 10,11=10,20;20,21=21
5759

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tpi\t20\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > π^*_C-C CCO[C@@](c1ccccc1)([O-:10])OC(=O)/C=C(/Cc2ccc[cH:21][cH:20]2)\O>>[cH-:21]=cc=cc1[cH:20][O:10][C@](OC(=O)/C=C(/C1)\O)(c2ccccc2)OCC 10=20;20,21=21
5762

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '43\tsigma\t24\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)O[C@](c1ccccc1)([O-:10])OCC)/Cc2ccccc2>>[H:20][O:10][C@](c1ccccc1)(OCC)OC(=O)/C=C(/Cc2ccccc2)\[O-:21] 10=20;20,21=21
5762

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2; 7\tpi\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-O CCO[C@@:20]([c:12]1[cH:13]cc[cH:10][cH:11]1)([O-])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>[cH:11]=[c:12][C@:20]([cH:10]=cc=[cH+:13])([O-])OCC.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10,11=10,20;12,13=11,12;20,21=21
5762

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t30\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][c:10]1ccccc1[C@@:20]([O-])(OCC)[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>[H+:11].CCO[C@@:20]1([c:10]2c1cccc2)[O-].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10,11=10,20;20,21=21
5762

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tpi\t13\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
π_O=C > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-])[O:21][C:11](=[O:10])/C=C(/Cc2ccccc2)\O>>CCO[C@:20](c1ccccc1)([O-])[O:10][C+:11](/C=C(/Cc2ccccc2)\O)[O-:21] 10,11=10,20;20,21=21
5762

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tpi\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
π_C=C > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-])[O:21]C(=O)/[CH:11]=[C:10](/Cc2ccccc2)\O>>CCO[C@@:20](c1ccccc1)([C:10](Cc2ccccc2)([CH+:11]C(=O)[O-:21])O)[O-] 10,11=10,20;20,21=21
5762

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tsigma\t24\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_C-O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-])[O:21]C(=O)/C=[C:10](/Cc2ccccc2)\[OH:11]>>CCO[C@@:20](c1ccccc1)(/[C:10](=C\C(=O)[O-:21])/Cc2ccccc2)[O-].[OH+:11] 10,11=10,20;20,21=21
5762

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('17\tsigma\t16\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_C-C > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-])[O:21]C(=O)/C=[C:11](/[CH2:10]c2ccccc2)\O>>CCO[C@:20]([CH2:10]c1ccccc1)(c2ccccc2)[O-].C(=[C+:11]/O)\C(=O)[O-:21] 10,11=10,20;20,21=21
5762

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('22\tpi\t21\t2; 20\tsigma\t39\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_C-H > π_C-C > σ^*_C-O [H:13][c:12]1[cH:11][cH:10]cc(c1)C/C(=C/C(=O)[O:21][C@:20](c2ccccc2)([O-])OCC)/O>>[H+:13].[cH:11]=[c:12]c=c(c=[cH:10][C@@:20](c1ccccc1)([O-])OCC)C/C(=C/C(=O)[O-:21])/O 10,11=10,20;12,13=11,12;20,21=21
5762

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('18\tpi\t23\t2; 22\tsigma\t41\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_C-H > π_C-C > σ^*_C-O [H:13][c:12]1ccc[c:10]([cH:11]1)C/C(=C/C(=O)[O:21][C@:20](c2ccccc2)([O-])OCC)/O>>[H+:13].[cH:11]=[c:12]c=cc=[c:10](C/C(=C/C(=O)[O-:21])/O)[C@@:20](c1ccccc1)([O-])OCC 10,11=10,20;12,13=11,12;20,21=21
5762

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('24\tsigma\t43\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_O-H > σ^*_C-O [H:11][O:10]/C(=C\C(=O)[O:21][C@:20](c1ccccc1)([O-])OCC)/Cc2ccccc2>>[H+:11].CCO[C@:20](c1ccccc1)([O-])[O:10]/C(=C\C(=O)[O-:21])/Cc2ccccc2 10,11=10,20;20,21=21
5762

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('35\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10]/[C:11](=C(\Cc1ccccc1)/O)/C(=O)[O:21][C@:20](c2ccccc2)([O-])OCC>>[H:10][C@@:20](c1ccccc1)([O-])OCC.c1ccc(cc1)C/C(=[C+:11]/C(=O)[O-:21])/O 10,11=10,20;20,21=21
5762

---

[H:10040][c:10021]1[c:10022]([c:10023]([c:10018]([c:10019]([c:10020]1[H:10039])[H:10038])[C:10017]([H:10036])([H:10037])/[C:10016](=[C:10015](\[H:10035])/[C:10013](=[O:10014])[O:10003][C@:10001]([c:10007]2[c:10012]([c:10011]([c:10010]([c:10009]([c:10008]2[H:10030])[H:10031])[H:10032])[H:10033])[H:10034])([O-:10002])[O:10006][C:10005]([H:10028])([H:10029])[C:10004]([H:10025])([H:10026])[H:10027])/[O:10024][H:10043])[H:10042])[H:10041].[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])/[C:16](=[C:15](\[H:35])/[C:13](=[O:14])[O:3][C@:1]([c:7]2[c:12]([c:11]([c:10]([c:9]([c:8]2[H:30])[H:31])[H:32])[H:33])[H:34])([O-:2])[O:6][C:5]([H:28])([H:29])[C:4]([H:25])([H:26])[H:27])/[O:24][H:43])[H:42])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-O CCO[C@@](c1ccccc1)([O-])OC(=O)/C=C(/Cc2ccccc2)\O.CCO[C@@:20](c1ccccc1)([O-:10])[O:21]C(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@:20](=[O:10])c1ccccc1.CCO[C@@](c1ccccc1)([O-])OC(=O)/C=C(/Cc2ccccc2)\O.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_O-C CCO[C@@:21](c1ccccc1)([O-:20])OC(=O)/C=C(/Cc2ccccc2)\O.CCO[C@@](c1ccccc1)([O-:10])OC(=O)/C=C(/Cc2ccccc2)\O>>CCO[C@@-:21](c1ccccc1)OC(=O)/C=C(/Cc2ccccc2)\O.CCO[C@](c1ccccc1)(OC(=O)/C=C(/Cc2ccccc2)\O)[O:10][O-:20] 10=20;20,21=21
5763

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])/[C:7](=[C:6](\[H:18])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:26])[H:25])[H:24].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tpi\t7\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > π^*_C=C CC[O-:10].c1ccc(cc1)C/[C:21](=[CH:20]/C(=O)O)/O>>CC[O:10][CH:20]([C-:21](Cc1ccccc1)O)C(=O)O 10=20;20,21=21
5765

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])/[C:7](=[C:6](\[H:18])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:26])[H:25])[H:24].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '26\tsigma\t15\t2; 7\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21]/[C:22](=C\C(=O)O)/[CH2:23]c1ccccc1.CC[O-:10]>>[H:20][O:10]CC.[CH2-:23]c1ccccc1.C(=[C:22]=[O:21])C(=O)O 10=20;20,21=21,22;22,23=23
5765

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])/[C:7](=[C:6](\[H:18])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:26])[H:25])[H:24].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '22\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)C/C(=C/C(=O)O)/O.CC[O-:10]>>[H:20][O:10]CC.c1c[c:21][cH:22][c-:23]([cH]1)C/C(=C/C(=O)O)/O 10=20;20,21=21,22;22,23=23
5765

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])/[C:7](=[C:6](\[H:18])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:26])[H:25])[H:24].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_C:C CC[O-:10].[cH:20]1ccc(c[cH:21]1)C/C(=C/C(=O)O)/O>>CC[O:10][cH:20]1[cH-:21]cc(cc1)C/C(=C/C(=O)O)/O 10=20;20,21=21
5765

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])/[C:7](=[C:6](\[H:18])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:26])[H:25])[H:24].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '22\tsigma\t11\t2; 12\tpi\t13\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)C/C(=C/C(=O)O)/O.CC[O-:10]>>[H:20][O:10]CC.[cH-:23]=cc(=c[c:21]=[cH:22])C/C(=C/C(=O)O)/O 10=20;20,21=21,22;22,23=23
5765

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])/[C:7](=[C:6](\[H:18])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:26])[H:25])[H:24].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '30\tsigma\t17\t2; 16\tsigma\t27\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].c1ccc(cc1)C/C(=C/C(=O)O)/O>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].c1ccc(cc1)C/C(=C/C(=O)O)/O 10=20;20,21=21,22;22,23=23
5765

---

[H:27][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:26])[H:25])[C:10]([H:23])([H:24])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[O:8][C:9]([H:20])([H:21])[H:22])/[O:2][H:4])[H:29])[H:28].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21]/[C:20](=C(\Cc1ccccc1)/O)/C(=O)OC.CC[O-:10]>>[H-:21].CC[O:10]/[C:20](=C(\Cc1ccccc1)/O)/C(=O)OC 10=20;20,21=21
5768

---

[H:27][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:26])[H:25])[C:10]([H:23])([H:24])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[O:8][C:9]([H:20])([H:21])[H:22])/[O:2][H:4])[H:29])[H:28].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '16\tpi\t11\t2; 10\tsigma\t23\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][CH:22]([c:21]1[cH:20]cccc1)/C(=C/C(=O)OC)/O.CC[O-:10]>>[H-:23].CC[O:10][cH:20]=cc=cc=[c:21]=[CH:22]/C(=C/C(=O)OC)/O 10=20;20,21=21,22;22,23=23
5768

---

[H:27][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:26])[H:25])[C:10]([H:23])([H:24])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[O:8][C:9]([H:20])([H:21])[H:22])/[O:2][H:4])[H:29])[H:28].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t16\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > π^*_C-C CC[O-:10].COC(=O)/C=C(/C[c:20]1[cH:21]cccc1)\O>>[cH-:21]=cc=cc=[c:20](C/C(=C/C(=O)OC)/O)[O:10]CC 10=20;20,21=21
5768

---

[H:27][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:26])[H:25])[C:10]([H:23])([H:24])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[O:8][C:9]([H:20])([H:21])[H:22])/[O:2][H:4])[H:29])[H:28].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t16\t2; 11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1C/C(=C/C(=O)OC)/O.CC[O-:10]>>[H:20][O:10]CC.COC(=O)/C=C(/C[c:22]1[cH-:23]ccc[c:21]1)\O 10=20;20,21=21,22;22,23=23
5768

---

[H:27][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:26])[H:25])[C:10]([H:23])([H:24])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[O:8][C:9]([H:20])([H:21])[H:22])/[O:2][H:4])[H:29])[H:28].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t27\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1)C/C(=C/C(=O)OC)/O.CC[O-:10]>>[H-:21].CC[O:10][c:20]1ccc(cc1)C/C(=C/C(=O)OC)/O 10=20;20,21=21
5768

---

[H:27][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:26])[H:25])[C:10]([H:23])([H:24])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[O:8][C:9]([H:20])([H:21])[H:22])/[O:2][H:4])[H:29])[H:28].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('6\tpi\t7\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][O:21]/C(=C\[C:10](=[O:11])OC)/Cc1ccccc1.CC[O-]>>[H:20][C:10](/C=C(/Cc1ccccc1)\[O-:21])([O+:11])OC.CC[O-] 10,11=10,20;20,21=21
5768

---

[H:27][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:26])[H:25])[C:10]([H:23])([H:24])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[O:8][C:9]([H:20])([H:21])[H:22])/[O:2][H:4])[H:29])[H:28].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('16\tpi\t11\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/C[c:11]1[cH:10]cccc1.CC[O-]>>[H:20][cH:10]=cc=cc=[c+:11]C/C(=C/C(=O)OC)/[O-:21].CC[O-] 10,11=10,20;20,21=21
5768

---

[H:27][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:26])[H:25])[C:10]([H:23])([H:24])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[O:8][C:9]([H:20])([H:21])[H:22])/[O:2][H:4])[H:29])[H:28].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('23\tsigma\t10\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](c1ccccc1)/C(=C/C(=O)OC)/[O:21][H:20].CC[O-]>>[H:10][H:20].CC[O-].COC(=O)/C=C(/[CH+:11]c1ccccc1)\[O-:21] 10,11=10,20;20,21=21
5768

---

[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C:11]([H:26])([H:27])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[H:25])/[O:2][H:4])[H:32])[H:31].[H:33][C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].CCOC(=O)/C=[C:20](/[CH2:21]c1ccccc1)\O>>CC[O:10]/[C:20](=C\C(=O)OCC)/O.[CH2-:21]c1ccccc1 10=20;20,21=21
5771

---

[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C:11]([H:26])([H:27])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[H:25])/[O:2][H:4])[H:32])[H:31].[H:33][C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].[CH3:21][CH2:20]OC(=O)/C=C(/Cc1ccccc1)\O>>[CH3-:21].CC[O:10][CH2:20]OC(=O)/C=C(/Cc1ccccc1)\O 10=20;20,21=21
5771

---

[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C:11]([H:26])([H:27])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[H:25])/[O:2][H:4])[H:32])[H:31].[H:33][C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20][O-:10].CCOC(=O)/C=C(/Cc1ccccc1)\O>>[CH3-:21].CCOC(=O)/C=C(/Cc1ccccc1)\O.[CH2:20]=[O:10] 10=20;20,21=21
5771

---

[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C:11]([H:26])([H:27])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[H:25])/[O:2][H:4])[H:32])[H:31].[H:33][C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]COC(=O)/C=C(/Cc1ccccc1)\O.CC[O-:10]>>[H:20][O:10]CC.[CH2-:21]COC(=O)/C=C(/Cc1ccccc1)\O 10=20;20,21=21
5771

---

[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C:11]([H:26])([H:27])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[H:25])/[O:2][H:4])[H:32])[H:31].[H:33][C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][O:21]/C(=C\[C:11](=[O:10])OCC)/Cc1ccccc1.CC[O-]>>[H:20][O:10][C+:11](/C=C(/Cc1ccccc1)\[O-:21])OCC.CC[O-] 10,11=10,20;20,21=21
5771

---

[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C:11]([H:26])([H:27])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[H:25])/[O:2][H:4])[H:32])[H:31].[H:33][C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('7\tsp2\tNone\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=[O:10])OCC)/Cc1ccccc1.CC[O-]>>[H:20][O+:10]=C(/C=C(/Cc1ccccc1)\[O-:21])OCC.CC[O-] 10=20;20,21=21
5771

---

[H:30][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:29])[H:28])[C:11]([H:26])([H:27])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[O:8][C:9]([H:21])([H:22])[C:10]([H:23])([H:24])[H:25])/[O:2][H:4])[H:32])[H:31].[H:33][C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('12\tpi\t17\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OCC)/C[c:10]1[cH:11]cccc1.CC[O-]>>[H:20][c:10](=cc=cc=[cH+:11])C/C(=C/C(=O)OCC)/[O-:21].CC[O-] 10,11=10,20;20,21=21
5771

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[N:8]([H:20])[C:9]([H:21])([H:22])[H:23])/[O:2][H:4])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CNC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_N-C CC[O-:10].[CH3:21][NH:20]C(=O)/C=C(/Cc1ccccc1)\O>>[CH3-:21].CC[O:10][NH:20]C(=O)/C=C(/Cc1ccccc1)\O 10=20;20,21=21
5774

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[N:8]([H:20])[C:9]([H:21])([H:22])[H:23])/[O:2][H:4])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '14\tpi\t15\t2; 16\tpi\t11\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CNC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC[O-:10].CNC(=O)/C=C(/C[c:23]1[cH:22][cH:21][cH:20]cc1)\O>>[cH:21]=[cH:22].CC[O:10][cH:20]=cc=[c-:23]C/C(=C/C(=O)NC)/O 10=20;20,21=21,22;22,23=23
5774

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[N:8]([H:20])[C:9]([H:21])([H:22])[H:23])/[O:2][H:4])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('1\tsigma\t10\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CNC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]/[C:10](=C\C(=O)NC)/[CH2:11]c1ccccc1.CC[O-]>>[H:20]/[C:10](=C\C(=O)NC)/[O-:21].CC[O-].[CH2+:11]c1ccccc1 10,11=10,20;20,21=21
5774

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[N:8]([H:20])[C:9]([H:21])([H:22])[H:23])/[O:2][H:4])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('16\tpi\t11\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CNC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/C[c:11]1[cH:10]cccc1.CC[O-]>>[H:20][cH:10]=cc=cc=[c+:11]C/C(=C/C(=O)NC)/[O-:21].CC[O-] 10,11=10,20;20,21=21
5774

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[N:8]([H:20])[C:9]([H:21])([H:22])[H:23])/[O:2][H:4])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('26\tsigma\t12\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CNC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1ccccc1C/C(=C/C(=O)NC)/[O:21][H:20].CC[O-]>>[H:10][H:20].CC[O-].CNC(=O)/C=C(/Cc1cccc[c+:11]1)\[O-:21] 10,11=10,20;20,21=21
5774

---

[H:28][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:27])[H:26])[C:10]([H:24])([H:25])/[C:1](=[C:3](\[H:19])/[C:6](=[O:7])[N:8]([H:20])[C:9]([H:21])([H:22])[H:23])/[O:2][H:4])[H:30])[H:29].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('34\tsigma\t18\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CNC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)[O-].[H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1>>[H:20][H:10].C[CH+:11][O-].CNC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10,11=10,20;20,21=21
5774

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[N:8]([C:9]([H:21])([H:22])[H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '3\tpi\t1\t2; 2\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_O-H [H:23][O:22]/[C:21](=[CH:20]\C(=O)N(C)C)/Cc1ccccc1.CC[O-:10]>>[H-:23].CC[O:10][CH:20]([C:21](=[O:22])Cc1ccccc1)C(=O)N(C)C 10=20;20,21=21,22;22,23=23
5777

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[N:8]([C:9]([H:21])([H:22])[H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t11\t2; 1\tpi\t3\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=C [H:20][CH:21](c1ccccc1)/[C:22](=[CH:23]/C(=O)N(C)C)/O.CC[O-:10]>>[H:20][O:10]CC.CN(C)C(=O)[CH-:23][C:22](=[CH:21]c1ccccc1)O 10=20;20,21=21,22;22,23=23
5777

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[N:8]([C:9]([H:21])([H:22])[H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t11\t2; 12\tpi\t17\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][CH:21]([c:22]1[cH:23]cccc1)/C(=C/C(=O)N(C)C)/O.CC[O-:10]>>[H:20][O:10]CC.[cH-:23]=cc=cc=[c:22]=[CH:21]/C(=C/C(=O)N(C)C)/O 10=20;20,21=21,22;22,23=23
5777

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[N:8]([C:9]([H:21])([H:22])[H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t13\t2; 14\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1C/C(=C/C(=O)N(C)C)/O.CC[O-:10]>>[H:20][O:10]CC.CN(C)C(=O)/C=C(/Cc1c[cH][cH-:23][cH:22][c:21]1)\O 10=20;20,21=21,22;22,23=23
5777

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[N:8]([C:9]([H:21])([H:22])[H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('7\tpi\t6\t2; 3\tpi\t1\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
π_C=C > π_O=C > σ^*_H-O [H:20][O:21]/[C:13](=[CH:12]\[C:11](=[O:10])N(C)C)/Cc1ccccc1.CC[O-]>>[H:20][O:10][C:11](=[CH:12][C+:13](Cc1ccccc1)[O-:21])N(C)C.CC[O-] 10,11=10,20;12,13=11,12;20,21=21
5777

---

[H:31][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:30])[H:29])[C:11]([H:27])([H:28])/[C:1](=[C:3](\[H:20])/[C:6](=[O:7])[N:8]([C:9]([H:21])([H:22])[H:23])[C:10]([H:24])([H:25])[H:26])/[O:2][H:4])[H:33])[H:32].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('27\tsigma\t11\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC[O-:10]>>[H:20][O:10]CC.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](c1ccccc1)/C(=C/C(=O)N(C)C)/[O:21][H:20].CC[O-]>>[H:10][H:20].CC[O-].CN(C)C(=O)/C=C(/[CH+:11]c1ccccc1)\[O-:21] 10,11=10,20;20,21=21
5777

---

[H:13][C:6]([H:14])([H:15])[C:1](=[O:2])[Cl:7].[H:8][C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])Cl>>CC[O:10][C:20](C)([O-:21])Cl 10=20;20,21=21
σ_C-C > π^*_C=O [CH3:11][CH2:10][O-].C[C:20](=[O:21])Cl>>[CH3+:11].C[C:20]([CH2:10][O-])([O-:21])Cl 10,11=10,20;20,21=21
5780

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > σ^*_C-Cl CCO[C@:20](C)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_O-C C[CH2:21][O:20][C@](C)([O-:10])Cl>>C[CH2-:21].C[C@]1([O:20][O:10]1)Cl 10=20;20,21=21
5783

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t7\t2')
n_O > σ^*_C-Cl CCO[C@:20](C)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@]([O-:10])(OCC)Cl>>[H:20][O:10][C@@]([CH2-:21])(OCC)Cl 10=20;20,21=21
5783

---

[H:10008][C:10004]([H:10009])([H:10010])[C:10005]([H:10011])([H:10012])[O:10006][C@:10001]([C:10007]([H:10013])([H:10014])[H:10015])([O-:10002])[Cl:10003].[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-Cl CCO[C@](C)([O-])Cl.CCO[C@:20](C)([O-:10])[Cl:21]>>CCO[C@:20](=[O:10])C.CCO[C@](C)([O-])Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_O-C CCO[C@:21](C)([O-:20])Cl.CCO[C@](C)([O-:10])Cl>>CCO[C@-:21](C)Cl.CCO[C@](C)([O:10][O-:20])Cl 10=20;20,21=21
5784

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t8\t2')
n_O > σ^*_C-Cl CCO[C@@:20](C)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CO[C@@](C)([O-:10])Cl>>[H-:21].C[C@]1([O:10][CH2:20]CO1)Cl 10=20;20,21=21
5786

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:6][C@@:1]([C:7]([H:13])([H:14])[H:15])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t4\t2; 5\tsigma\t6\t2')
n_O > σ^*_C-Cl CCO[C@@:20](C)([O-:10])[Cl:21]>>CCO[C@@:20](=[O:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23][C@@](C)([O-:10])Cl>>[H:20][O:10][C@](C)([O-:23])Cl.[CH2:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
5786

---

[H:16][C:6]([H:17])([H:18])[C:7](=[O:8])[O:9][C:1](=[O:2])[C:10]([H:19])([H:20])[H:21].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t4\t2')
n_O > π^*_C=O CC[O-:10].CC(=O)O[C:20](=[O:21])C>>CC[O:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[O-:10].CC(=O)OC(=O)C>>[H:20][O:10][CH-:21]C.CC(=O)OC(=O)C 10=20;20,21=21
5789

---

[H:16][C:6]([H:17])([H:18])[C:7](=[O:8])[O:9][C:1](=[O:2])[C:10]([H:19])([H:20])[H:21].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t19\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].CC(=O)O[C:20](=[O:21])C>>CC[O:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10][C:20](=[O:21])OC(=O)C.CC[O-]>>[H+:11].CC[O-].CC(=O)O[C:20](=[CH2:10])[O-:21] 10,11=10,20;20,21=21
5789

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t8\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@](C)([O-:10])O[C:21](=O)[CH3:20]>>CCO[C@](C)([O:10][CH3:20])O[C-:21]=O 10=20;20,21=21
5792

---

[H:10019][C:10010]([H:10020])([H:10021])[C:10008](=[O:10009])[O:10003][C@@:10001]([C:10007]([H:10016])([H:10017])[H:10018])([O-:10002])[O:10006][C:10005]([H:10014])([H:10015])[C:10004]([H:10011])([H:10012])[H:10013].[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10008\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](C)([O-])OC(=O)C.CCO[C@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C.CCO[C@](C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O CCO[C@](C)([O-])[O:10][C:11](=O)C.CCO[C@:20](C)([O-])[O:21]C(=O)C>>CCO[C@](C)([O-])[O:10][C@:20](C)([O-])OCC.C[C+:11]=O.CC(=O)[O-:21] 10,11=10,20;20,21=21
5794

---

[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
π_O=C > σ^*_C-O CCO[C@@:20](C)([O-])[O:21][C:11](=[O:10])C>>CCO[C@:20](C)([O-])[O:10][C+:11](C)[O-:21] 10,11=10,20;20,21=21
5795

---

[H:10019][C:10010]([H:10020])([H:10021])[C:10008](=[O:10009])[O:10003][C@:10001]([C:10007]([H:10016])([H:10017])[H:10018])([O-:10002])[O:10006][C:10005]([H:10014])([H:10015])[C:10004]([H:10011])([H:10012])[H:10013].[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-O CCO[C@@](C)([O-])OC(=O)C.CCO[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C.CCO[C@@](C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-C CCO[C@@:21](C)([O-:20])OC(=O)C.CCO[C@@](C)([O-:10])OC(=O)C>>CCO[C@@-:21](C)OC(=O)C.CCO[C@](C)(OC(=O)C)[O:10][O-:20] 10=20;20,21=21
5796

---

[H:10019][C:10010]([H:10020])([H:10021])[C:10008](=[O:10009])[O:10003][C@:10001]([C:10007]([H:10016])([H:10017])[H:10018])([O-:10002])[O:10006][C:10005]([H:10014])([H:10015])[C:10004]([H:10011])([H:10012])[H:10013].[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10007\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](C)([O-])OC(=O)C.CCO[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C.CCO[C@@](C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CCO[C@@:10]([CH3:11])([O-])OC(=O)C.CCO[C@@:20](C)([O-])[O:21]C(=O)C>>[CH3+:11].CCO[C@@:20](C)([C@@:10]([O-])(OCC)OC(=O)C)[O-].CC(=O)[O-:21] 10,11=10,20;20,21=21
5797

---

[H:10019][C:10010]([H:10020])([H:10021])[C:10008](=[O:10009])[O:10003][C@:10001]([C:10007]([H:10016])([H:10017])[H:10018])([O-:10002])[O:10006][C:10005]([H:10014])([H:10015])[C:10004]([H:10011])([H:10012])[H:10013].[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](C)([O-])OC(=O)C.CCO[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C.CCO[C@@](C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O CCO[C@@:10](C)([O-:11])OC(=O)C.CCO[C@@:20](C)([O-])[O:21]C(=O)C>>CCO[C@@:20](C)([C@@:10](C)(OCC)OC(=O)C)[O-].CC(=O)[O-:21].[O:11] 10,11=10,20;20,21=21
5797

---

[H:10019][C:10010]([H:10020])([H:10021])[C:10008](=[O:10009])[O:10003][C@:10001]([C:10007]([H:10016])([H:10017])[H:10018])([O-:10002])[O:10006][C:10005]([H:10014])([H:10015])[C:10004]([H:10011])([H:10012])[H:10013].[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](C)([O-])OC(=O)C.CCO[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@@:20](=[O:10])C.CCO[C@@](C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O CC[O:11][C@@:10](C)([O-])OC(=O)C.CCO[C@@:20](C)([O-])[O:21]C(=O)C>>CC[O+:11].CCO[C@@:20](C)([C@@:10](C)([O-])OC(=O)C)[O-].CC(=O)[O-:21] 10,11=10,20;20,21=21
5797

---

[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[O:7][C:8]([H:17])([H:18])[H:19].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t9\t2')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])OC>>CC[O:10][C:20](C)([O-:21])OC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C[O-:10].CC(=O)OC>>[H-:21].CC(=O)OC.[CH2:20]1C[O:10]1 10=20;20,21=21
5798

---

[H:14][C:6]([H:15])([H:16])[C:1](=[O:2])[O:7][C:8]([H:17])([H:18])[H:19].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t7\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])OC>>CC[O:10][C:20](C)([O-:21])OC 10=20;20,21=21
σ_C-O > π^*_C=O CC[O-].C[C:20](=[O:21])[O:11][CH3:10]>>CC[O-].C[C:20]([CH3:10])([O-:21])[O+:11] 10,11=10,20;20,21=21
5798

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:6][C@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[O:3][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C>>CCO[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10][C@@:20]([O-])([O:21]C)OCC>>[H+:11].CCO[C@@:20](=[CH2:10])[O-].C[O-:21] 10,11=10,20;20,21=21
5804

---

[H:10009][C:10004]([H:10010])([H:10011])[C:10005]([H:10012])([H:10013])[O:10006][C@:10001]([C:10007]([H:10014])([H:10015])[H:10016])([O-:10002])[O:10003][C:10008]([H:10017])([H:10018])[H:10019].[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:6][C@:1]([C:7]([H:14])([H:15])[H:16])([O-:2])[O:3][C:8]([H:17])([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](C)([O-])OC.CCO[C@:20](C)([O-:10])[O:21]C>>CCO[C@:20](=[O:10])C.CCO[C@](C)([O-])OC.C[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O CC[O:11][C@:10](C)([O-])OC.CCO[C@:20](C)([O-])[O:21]C>>CC[O+:11].CCO[C@:20](C)([C@@:10](C)([O-])OC)[O-].C[O-:21] 10,11=10,20;20,21=21
5805

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[O:6][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:18][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][CH2:20][O-:10].CCOC(=O)C>>[CH3-:21].CCOC(=O)C.[CH2:20]=[O:10] 10=20;20,21=21
5806

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tsigma\t12\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20]CO[C:11](=[CH2:10])[O-:12].CC(=O)OC>>[H-:21].CC(=O)OC.[CH2:20]1[CH2:10][C:11](=[O:12])OC1 10,11=10,20;12=11;20,21=21
5809

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_O-C CCO[C:11](=[CH2:10])[O-:12].CC(=O)[O:20][CH3:21]>>[CH3-:21].CCO[C:11](=[O:12])[CH2:10][O:20]C(=O)C 10,11=10,20;12=11;20,21=21
5809

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
σ_O-C > π^*_C=O CC[O:10][C:11](=C)[O-].C[C:20](=[O:21])OC>>CC[O:10][C:20](C)([O-:21])OC.C=[C+:11][O-] 10,11=10,20;20,21=21
5809

---

[H:17][C:7](=[C:8]([O-:9])[O:5][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[H:18].[H:19][C:6]([H:20])([H:21])[C:1](=[O:2])[O:10][C:11]([H:22])([H:23])[H:24]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCO[C:11](=[CH2:10])[O-:12].C[C:20](=[O:21])OC>>CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11]COC(=C)[O-].C[C:20](=[O:21])OC>>[H:10][C:20](C)([O-:21])OC.C=C([O-])OC[CH2+:11] 10,11=10,20;20,21=21
5809

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t9\t2; 7\tpi\t8\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])OCC)[C@](C)([O-:10])OC>>[H:20][O:10][C@@](C)([CH:21]=[C:22]([O-:23])OCC)OC 10=20;20,21=21,22;22,23=23
5812

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10]COC(=O)C[C@:20](C)([O-])[O:21]C>>[H+:11].C[C@@:20]1([CH2:10]COC(=O)C1)[O-].C[O-:21] 10,11=10,20;20,21=21
5812

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O CC[O:11][C:10](=O)C[C@:20](C)([O-])[O:21]C>>CC[O+:11].C[C@:20]1(C[C:10]1=O)[O-].C[O-:21] 10,11=10,20;20,21=21
5812

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O CC[O-:10].CC[O:21][C:20](=O)CC(=O)C>>CC[O-:21].CC[O:10][C:20](=O)CC(=O)C 10=20;20,21=21
5815

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:11](=O)[CH3:10])[C:22](=[O:23])OCC.CC[O-]>>[H:20][CH3:10].CC[O-].CCO[C:22](=[CH:21][C+:11]=O)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5815

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('26\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C)[O-].[H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC>>[H:20][H:10].CCO[C:22](=[CH:21]C(=O)C)[O-:23].C[CH+:11][O-] 10,11=10,20;20,21=21,22;22,23=23
5815

---

[H:20][C:11]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:14])[C:6](=[O:7])[O:8][C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[H:19].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.[CH3:10][CH2:11][O-]>>[H:20][CH3:10].CCOC(=O)[CH:21]=[C:22](C)[O-:23].[CH2+:11][O-] 10,11=10,20;20,21=21,22;22,23=23
5818

---

[H:20][C:11]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:14])[C:6](=[O:7])[O:8][C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[H:19].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('20\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11][C:22](=[O:23])[CH:21]([H:20])C(=O)OCC.CC[O-]>>[H:10][H:20].CC[O-].CCOC(=O)[CH:21]=[C:22]([CH2+:11])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5818

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]([C:21](=[O:20])C)C(=O)OCC.CC[O-:10]>>[H-:23].CCOC(=O)[CH:22]=[C:21](C)[O:20][O:10]CC 10=20;20,21=21,22;22,23=23
5820

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22](C(=O)C)[C:21](=[O:20])OCC.CC[O-:10]>>[H-:23].CCO[C:21](=[CH:22]C(=O)C)[O:20][O:10]CC 10=20;20,21=21,22;22,23=23
5820

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC[O-:10].C[CH2:21][O:20]C(=O)CC(=O)C>>C[CH2-:21].CC[O:10][O:20]C(=O)CC(=O)C 10=20;20,21=21
5820

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('23\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC>>[H:20][H:10].CCO[C:22](=[CH:21]C(=O)C)[O-:23].[CH2+:11]C[O-] 10,11=10,20;20,21=21,22;22,23=23
5820

---

[H:10015][C:10008]([H:10016])([H:10017])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10014])[C:10001](=[O:10002])[O:10009][C:10010]([H:10018])([H:10019])[C:10011]([H:10020])([H:10021])[H:10022].[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)CC(=O)C>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12]([C:11](=[O:10])C)C(=O)OCC.[H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C(=O)OCC)C.CC[O-].CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5822

---

[H:20][C:11]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:14])[C:6](=[O:7])[O:8][C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[H:19].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)[C:11](=[O:10])OCC.CC[O-]>>[H:20][O:10][C+:11]([CH:21]=[C:22](C)[O-:23])OCC.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5823

---

[H:20][C:11]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:14])[C:6](=[O:7])[O:8][C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[H:19].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)O[CH2:10][CH3:11].CC[O-]>>[H:20][CH2:10]OC(=O)[CH:21]=[C:22](C)[O-:23].[CH3+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5823

---

[H:20][C:11]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:14])[C:6](=[O:7])[O:8][C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[H:19].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]COC(=O)[CH:21]([H:20])[C:22](=[O:23])C.CC[O-]>>[H:20][H:10].CC[O-].C[C:22](=[CH:21]C(=O)OC[CH2+:11])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5823

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[O:6][C:7](=[O:8])[C:9]([H:17])([H:18])[C@@:1]([C:10]([H:19])([H:20])[H:21])([O-:2])[O:3][C:11]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t4\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]C>>CCOC(=O)C[C@@:20](=[O:10])C.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]COC(=O)C[C@@](C)([O-:10])OC>>[H:20][O:10][C@](C)(CC(=O)OC[CH2-:21])OC 10=20;20,21=21
5825

---

[H:26][C:7](=[C:8]([O-:9])[O:12][C:11]([H:24])([H:25])[C:10]([H:21])([H:22])[H:23])[H:27].[H:10018][C:10006]([H:10019])([H:10020])[C:10001](=[O:10002])[O:10005][C:10004]([H:10016])([H:10017])[C:10003]([H:10013])([H:10014])[H:10015].[H:18][C:6]([H:19])([H:20])[C:1](=[O:2])[O:5][C:4]([H:16])([H:17])[C:3]([H:13])([H:14])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10005\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CCOC(=O)C.CCO[C:20](=[O:21])C.CCO[C:11](=[CH2:10])[O-:12]>>CCOC(=O)C.CCO[C:11](=[O:12])[CH2:10][C:20](C)([O-:21])OCC 10,11=10,20;12=11;20,21=21
σ_C-O > π^*_C=O CC[O:11][C:10](=O)C.CCO[C:20](=[O:21])C.CCOC(=C)[O-]>>CC[O+:11].CCOC(=C)[O-].CCO[C:20](C)([C:10](=O)C)[O-:21] 10,11=10,20;20,21=21
5838

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t21\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C(=O)OCC)[C@](C)([O-:10])OCC>>[H-:21].CCOC(=O)[CH:20]1[C@@]([O:10]1)(C)OCC 10=20;20,21=21
5839

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t16\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C)[O:21][C@:20](C)(CC(=O)OCC)[O-]>>[H+:11].CCOC(=O)C[C@:20](C)([CH:10](C)[O-:21])[O-] 10,11=10,20;20,21=21
5839

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-O CC[O:10]C(=O)C[C@:20](C)([O-])[O:21]CC>>CC[O-:21].CC[O+:10]1C(=O)C[C@@:20]1(C)[O-] 10=20;20,21=21
5839

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t11\t2; 10\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])OC(=O)CC(=O)C.CC[O-:10]>>[H-:23].[H:20][O:10]CC.CC(=O)CC(=O)O[CH:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
5842

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tpi\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
π_C=O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:10](=[O:11])C)[C:22](=[O:23])OCC.CC[O-]>>[H:20][C:10](C)([CH:21]=[C:22]([O-:23])OCC)[O+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5842

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])O[CH2:11][CH3:10].CC[O-]>>[H:20][CH3:10].CC[O-].CC(=O)[CH:21]=[C:22]([O-:23])O[CH2+:11] 10,11=10,20;20,21=21,22;22,23=23
5842

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[CH3:11][CH2:10][O-]>>[H:20][CH2:10][O-].[CH3+:11].CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5842

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC[O-:10].CCO[C:21](=[O:20])[CH2:22][C:23](=O)C>>CCO[C:21](=[CH2:22])[O:20][O:10]CC.C[C-:23]=O 10=20;20,21=21,22;22,23=23
5847

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C(=O)CC(=O)OCC.CC[O-:10]>>[H:20][O:10]CC.CCOC(=O)CC(=O)[CH2-:21] 10=20;20,21=21
5847

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:11](=[O:10])C)[C:22](=[O:23])OCC.CC[O-]>>[H:20][O:10][C+:11](C)[CH:21]=[C:22]([O-:23])OCC.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5847

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH2:10]C(=O)[CH:21]([H:20])[C:22](=[O:23])OCC.CC[O-]>>[H+:11].[H:20][CH2:10]C(=O)[CH:21]=[C:22]([O-:23])OCC.CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5847

---

[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[CH3:11][CH2:10][O-]>>[H:20][CH2:10][O-].[CH3+:11].CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
5847

---

[H:10015][C:10008]([H:10016])([H:10017])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10014])[C:10001](=[O:10002])[O:10009][C:10010]([H:10018])([H:10019])[C:10011]([H:10020])([H:10021])[H:10022].[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)CC(=O)C>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12]([C:11](=[O:10])C)C(=O)OCC.[H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C(=O)OCC)C.CC[O-].CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5849

---

[H:10015][C:10008]([H:10016])([H:10017])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10014])[C:10001](=[O:10002])[O:10009][C:10010]([H:10018])([H:10019])[C:10011]([H:10020])([H:10021])[H:10022].[H:15][C:8]([H:16])([H:17])[C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:9][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[H:23][C:12]([H:24])([H:25])[C:13]([H:26])([H:27])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].CCOC(=O)CC(=O)C>>[H:20][O:10]CC.CCOC(=O)CC(=O)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-].CCO[C:13](=O)[CH2:12][C:11](=[O:10])C>>[H:20][O:10][C:11](=[CH2:12])C.CC[O-].CCO[C+:13]=O.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
5849

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t16\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O[C@@](C)(CC(=O)OCC)[O-:10]>>[H-:21].CCOC(=O)C[C@]1([O:10][CH:20](O1)C)C 10=20;20,21=21
5852

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t21\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C(=O)OCC)[C@@](C)([O-:10])OCC>>[H-:21].CCOC(=O)[CH:20]1[C@]([O:10]1)(C)OCC 10=20;20,21=21
5852

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-C CCO[C:20](=O)[CH2:21][C@@](C)([O-:10])OCC>>CCO[C:20](=O)[O:10][C@](C)([CH2-:21])OCC 10=20;20,21=21
5852

---

[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-O CC[O:10]C(=O)C[C@@:20](C)([O-])[O:21]CC>>CC[O-:21].CC[O+:10]1C(=O)C[C@:20]1(C)[O-] 10=20;20,21=21
5852

---

[H:10025][C:10012]([H:10026])([H:10027])[C:10011]([H:10023])([H:10024])[O:10010][C:10008](=[O:10009])[C:10007]([H:10021])([H:10022])[C@@:10001]([C:10006]([H:10018])([H:10019])[H:10020])([O-:10002])[O:10003][C:10005]([H:10016])([H:10017])[C:10004]([H:10013])([H:10014])[H:10015].[H:25][C:12]([H:26])([H:27])[C:11]([H:23])([H:24])[O:10][C:8](=[O:9])[C:7]([H:21])([H:22])[C@@:1]([C:6]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCOC(=O)C[C@@](C)([O-])OCC.CCOC(=O)C[C@@:20](C)([O-:10])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@:20](=[O:10])C.CCOC(=O)C[C@@](C)([O-])OCC 10=20;20,21=21
n_O > σ^*_C-O CCOC(=O)C[C@@](C)([O-])[O:10]CC.CCOC(=O)C[C@@:20](C)([O-])[O:21]CC>>CC[O-:21].CCOC(=O)C[C@@](C)([O-])[O+:10](CC)[C@:20](C)(CC(=O)OCC)[O-] 10=20;20,21=21
5854

---

[H:9][C:6]([H:10])([H:11])[C:1](=[O:2])[O:3][H:4].[H:12][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].[CH3:21][C:20](=O)O>>[CH3-:21].CC[O:10][C:20](=O)O 10=20;20,21=21
5855

---

[H:9][C:6]([H:10])([H:11])[C:1](=[O:2])[O:3][H:4].[H:10012][C:10007]([H:10013])([H:10014])[C:10008]([H:10015])([H:10016])[O-:10005].[H:12][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10008\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C.CC[O-].CC[O-:10]>>[H:20][O:10]CC.CC[O-].CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-C C[CH2:21][O-:20].CC[O-:10].CC(=O)O>>C[CH2-:21].CC[O:10][O-:20].CC(=O)O 10=20;20,21=21
5856

---

[H:4][C:3]([H:13])([H:14])[C:1](=[O:2])[N:6]([C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[H:19])[C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[H:24].[H:25][C:11]([H:26])([H:27])[C:12]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])N(CC)CC.CC[O-:10]>>[H:20][O:10]CC.CCN(CC)[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CCN(CC)[C:21](=O)[CH3:20].CC[O-:10]>>CCN(CC)[C-:21]=O.CC[O:10][CH3:20] 10=20;20,21=21
5858

---

[H:10004][C:10003]([H:10013])([H:10014])[C:10001](=[O:10002])[N:10006]([C:10007]([H:10015])([H:10016])[C:10008]([H:10017])([H:10018])[H:10019])[C:10009]([H:10020])([H:10021])[C:10010]([H:10022])([H:10023])[H:10024].[H:4][C:3]([H:13])([H:14])[C:1](=[O:2])[N:6]([C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[H:19])[C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[H:24].[H:25][C:11]([H:26])([H:27])[C:12]([H:28])([H:29])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])N(CC)CC.CCN(CC)C(=O)C.CC[O-:10]>>[H:20][O:10]CC.CCN(CC)C(=O)C.CCN(CC)[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C(=O)N(CC)CC.[H:20][CH2:21][C:22](=[O:23])N(CC)CC.CC[O-]>>[H:10][H:20].CCN(CC)[C:22](=[CH2:21])[O-:23].CCN(CC)C(=O)[CH2+:11].CC[O-] 10,11=10,20;20,21=21,22;22,23=23
5860

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[N:6]([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])NCC.CC[O-:10]>>[H:20][O:10]CC.CCN[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_N-H [H:21][N:20](CC)C(=O)C.CC[O-:10]>>[H-:21].CC[N:20](C(=O)C)[O:10]CC 10=20;20,21=21
5861

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[N:6]([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[H:18].[H:19][C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])NCC.CC[O-:10]>>[H:20][O:10]CC.CCN[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]C[O-].[H:20][CH2:21][C:22](=[O:23])NCC>>[H:20][H:10].CCN[C:22](=[CH2:21])[O-:23].[CH2+:11]C[O-] 10,11=10,20;20,21=21,22;22,23=23
5861

---

[H:10][C:6]([H:11])([H:12])[C:1](=[O:2])[N:3]([H:4])[H:9].[H:13][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '7\tsigma\t13\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[NH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C[O-:10].CC(=O)N>>[H-:21].CC(=O)N.[CH2:20]1C[O:10]1 10=20;20,21=21
5864

---

[H:10][C:6]([H:11])([H:12])[C:1](=[O:2])[N:3]([H:4])[H:9].[H:13][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[NH-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20][O-:10].CC(=O)N>>[CH3-:21].CC(=O)N.[CH2:20]=[O:10] 10=20;20,21=21
5864

---

[H:10010][C:10006]([H:10011])([H:10012])[C:10001](=[O:10002])[N:10003]([H:10004])[H:10009].[H:10][C:6]([H:11])([H:12])[C:1](=[O:2])[N:3]([H:4])[H:9].[H:13][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10002\tpi\t10001\t2; 10003\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)C.CC[O-:10].CC(=O)N>>[H:20][O:10]CC.CC(=O)N.CC(=O)[NH-:21] 10=20;20,21=21
n_N > π_O=C > σ^*_H-N [H:20][NH:21]C(=O)C.CC[O-].C[C:11](=[O:10])[NH2:12]>>[H:20][O:10][C:11](=[NH2+:12])C.CC[O-].CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
5866

---

[H:10][C:1]([H:11])([H:12])[C:3]([H:4])([H:9])[C:2]#[N:6].[H:13][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tpi\t2\t2; 3\tsigma\t1\t2')
n_O > σ^*_H-C [H:20][CH:21](C)C#N.CC[O-:10]>>[H:20][O:10]CC.C[CH-:21]C#N 10=20;20,21=21
n_O > π^*_N#C > σ^*_C-C [CH3:23][CH2:22][C:21]#[N:20].CC[O-:10]>>[CH3-:23].CC[O:10][N:20]=[C:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
5867

---

[H:10][C:1]([H:11])([H:12])[C:3]([H:4])([H:9])[C:2]#[N:6].[H:13][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '10\tsigma\t1\t2')
n_O > σ^*_H-C [H:20][CH:21](C)C#N.CC[O-:10]>>[H:20][O:10]CC.C[CH-:21]C#N 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]CC#N.CC[O-:10]>>[H:20][O:10]CC.[CH2-:21]CC#N 10=20;20,21=21
5867

---

[H:10][C:1]([H:11])([H:12])[C:3]([H:4])([H:9])[C:2]#[N:6].[H:13][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('6\tsp\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C)C#N.CC[O-:10]>>[H:20][O:10]CC.C[CH-:21]C#N 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21](C)C#[N:10].CC[O-]>>[H:20][N+:10]#C[CH-:21]C.CC[O-] 10=20;20,21=21
5867

---

[H:7][C@:4]1([C@:6]([18O:5]1)([C:9]([H:20])([H:21])[H:22])[C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[H:14])[C:8]([H:17])([H:18])[H:19].[H:23][C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '20\tsigma\t9\t2; 6\tsigma\t4\t2')
n_O > σ^*_C-O CC[C@]1([C@H:20]([18O:21]1)C)C.CC[O-:10]>>CC[C@@](C)([C@H:20](C)[O:10]CC)[18O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]1([C@H:23]([18O]1)C)CC.CC[O-:10]>>[H:20][O:10]CC.CC[C@@:22](=[CH2:21])[18O][C@H-:23]C 10=20;20,21=21,22;22,23=23
5870

---

[H:7][C@:4]1([C@:6]([18O:5]1)([C:9]([H:20])([H:21])[H:22])[C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[H:14])[C:8]([H:17])([H:18])[H:19].[H:23][C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '7\tsigma\t4\t2; 5\tsigma\t6\t2')
n_O > σ^*_C-O CC[C@]1([C@H:20]([18O:21]1)C)C.CC[O-:10]>>CC[C@@](C)([C@H:20](C)[O:10]CC)[18O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][C@:21]1([C@:23]([18O:22]1)(C)CC)C.CC[O-:10]>>[H:20][O:10]CC.CC[C@@-:23](C)[C@:21](=[18O:22])C 10=20;20,21=21,22;22,23=23
5870

---

[H:7][C@:4]1([C@:6]([18O:5]1)([C:9]([H:20])([H:21])[H:22])[C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[H:14])[C:8]([H:17])([H:18])[H:19].[H:23][C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t6\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CC[C@]1([C@H:20]([18O:21]1)C)C.CC[O-:10]>>CC[C@@](C)([C@H:20](C)[O:10]CC)[18O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[CH2:10][C@:11]1([C@H:20]([18O:21]1)C)C.CC[O-]>>C[CH2:10][C@@H:20](C)[C@@+:11](C)[18O-:21].CC[O-] 10,11=10,20;20,21=21
5870

---

[H:7][C@:4]1([C@:6]([18O:5]1)([C:9]([H:20])([H:21])[H:22])[C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[H:14])[C:8]([H:17])([H:18])[H:19].[H:23][C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t9\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CC[C@]1([C@H:20]([18O:21]1)C)C.CC[O-:10]>>CC[C@@](C)([C@H:20](C)[O:10]CC)[18O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CC[C@:10]1([C@H:20]([18O:21]1)C)[CH3:11].CC[O-]>>[CH3+:11].CC[C@:10](=[C@H:20]C)[18O-:21].CC[O-] 10,11=10,20;20,21=21
5870

---

[H:7][C@:4]1([C@:6]([18O:5]1)([C:9]([H:20])([H:21])[H:22])[C:3]([H:15])([H:16])[C:2]([H:12])([H:13])[H:14])[C:8]([H:17])([H:18])[H:19].[H:23][C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsigma\t11\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CC[C@]1([C@H:20]([18O:21]1)C)C.CC[O-:10]>>CC[C@@](C)([C@H:20](C)[O:10]CC)[18O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CC[C@]1([C@H:20]([18O:21]1)C)C.[CH3:10][CH2:11][O-]>>CC[C@@](C)([C@H:20](C)[CH3:10])[18O-:21].[CH2+:11][O-] 10,11=10,20;20,21=21
5870

---

[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C@:4]([H:6])([C:7]([H:15])([H:16])[H:17])[Br:5].[H:18][C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t13\t2')
n_O > σ^*_C-Br CC[C@H:20](C)[Br:21].CC[O-:10]>>CC[C@@H:20](C)[O:10]CC.[Br-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)[C@H](C)Br.CC[O-:10]>>[H-:21].CC[O:10][CH:20](C)[C@H](C)Br 10=20;20,21=21
5873

---

[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C@:4]([H:6])([C:7]([H:15])([H:16])[H:17])[Br:5].[H:18][C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t3\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[C@H:20](C)[Br:21].CC[O-:10]>>CC[C@@H:20](C)[O:10]CC.[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Br [CH3:10][CH2:11][C@H:20](C)[Br:21].CC[O-]>>CC[O-].[CH3:10][C@H:20](C)[CH2+:11].[Br-:21] 10,11=10,20;20,21=21
5873

---

[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C@:4]([H:6])([C:7]([H:15])([H:16])[H:17])[Br:5].[H:18][C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('21\tsigma\t9\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[C@H:20](C)[Br:21].CC[O-:10]>>CC[C@@H:20](C)[O:10]CC.[Br-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Br [H:10][CH:11](C)[O-].CC[C@H:20](C)[Br:21]>>[H][C@@:20]([H:10])(C)CC.C[CH+:11][O-].[Br-:21] 10,11=10,20;20,21=21
5873

---

[H:12][C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C@:4]([H:6])([C:7]([H:17])([C:8]([H:18])([H:19])[H:20])[C:9]([H:21])([H:22])[H:23])[Br:5].[H:24][C:10]([H:25])([H:26])[C:11]([H:27])([H:28])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '15\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[C@H:20](C(C)C)[Br:21].CC[O-:10]>>CC[C@@H:20](C(C)C)[O:10]CC.[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C@H:22](C(C)C)[Br:23].CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C@@H:22]C(C)C.[Br-:23] 10=20;20,21=21,22;22,23=23
5879

---

[H:12][C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C@:4]([H:6])([C:7]([H:17])([C:8]([H:18])([H:19])[H:20])[C:9]([H:21])([H:22])[H:23])[Br:5].[H:24][C:10]([H:25])([H:26])[C:11]([H:27])([H:28])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '7\tsigma\t4\t2')
n_O > σ^*_C-Br CC[C@H:20](C(C)C)[Br:21].CC[O-:10]>>CC[C@@H:20](C(C)C)[O:10]CC.[Br-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@H:21]([CH:20](C)C)Br.CC[O-:10]>>CC[C@@H-:21]Br.CC[O:10][CH:20](C)C 10=20;20,21=21
5879

---

[H:12][C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C@:4]([H:6])([C:7]([H:17])([C:8]([H:18])([H:19])[H:20])[C:9]([H:21])([H:22])[H:23])[Br:5].[H:24][C:10]([H:25])([H:26])[C:11]([H:27])([H:28])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t24\t2')
n_O > σ^*_C-Br CC[C@H:20](C(C)C)[Br:21].CC[O-:10]>>CC[C@@H:20](C(C)C)[O:10]CC.[Br-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C[O-:10].CC[C@H](C(C)C)Br>>[H-:21].CC[C@H](C(C)C)Br.[CH2:20]1C[O:10]1 10=20;20,21=21
5879

---

[H:12][C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C@:4]([H:6])([C:7]([H:17])([C:8]([H:18])([H:19])[H:20])[C:9]([H:21])([H:22])[H:23])[Br:5].[H:24][C:10]([H:25])([H:26])[C:11]([H:27])([H:28])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t17\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[C@H:20](C(C)C)[Br:21].CC[O-:10]>>CC[C@@H:20](C(C)C)[O:10]CC.[Br-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Br [H:11][C:10](C)(C)[C@@H:20](CC)[Br:21].CC[O-]>>[H+:11].CC[C@@H:20]=[C:10](C)C.CC[O-].[Br-:21] 10,11=10,20;20,21=21
5879

---

[H:21][C:10]([H:22])([H:23])[C:9]([H:19])([H:20])[C@:4]([H:8])([C:3]([H:2])([C:6]([H:13])([H:14])[H:15])[C:7]([H:16])([H:17])[H:18])[Br:5].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@@H:22](CC)[Br:23].CC[O-:10]>>[H:20][O:10]CC.CC[C@@H:22]=[C:21](C)C.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[C@H]([CH:20]([CH3:21])C)Br.CC[O-:10]>>[CH3-:21].CC[C@H]([CH:20](C)[O:10]CC)Br 10=20;20,21=21
5882

---

[H:21][C:10]([H:22])([H:23])[C:9]([H:19])([H:20])[C@:4]([H:8])([C:3]([H:2])([C:6]([H:13])([H:14])[H:15])[C:7]([H:16])([H:17])[H:18])[Br:5].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@@H:22](CC)[Br:23].CC[O-:10]>>[H:20][O:10]CC.CC[C@@H:22]=[C:21](C)C.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][CH2:21][C@H](C(C)C)Br.CC[O-:10]>>CC[O:10][CH3:20].CC(C)[C@@H]([CH2-:21])Br 10=20;20,21=21
5882

---

[H:21][C:10]([H:22])([H:23])[C:9]([H:19])([H:20])[C@:4]([H:8])([C:3]([H:2])([C:6]([H:13])([H:14])[H:15])[C:7]([H:16])([H:17])[H:18])[Br:5].[H:24][C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('19\tsigma\t9\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[C@@H:22](CC)[Br:23].CC[O-:10]>>[H:20][O:10]CC.CC[C@@H:22]=[C:21](C)C.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Br [H:10][CH:11](C)[C@H:22]([C:21]([H:20])(C)C)[Br:23].CC[O-]>>[H:10][H:20].CC[O-].C[CH+:11][C@@H:22]=[C:21](C)C.[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
5882

---

[H:21][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:20])[H:19])[C:3]([H:2])([H:18])[C@@:4]([C:12]([H:24])([H:25])[H:26])([C:13]([H:27])([C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[Br:5])[H:23])[H:22].[H:34][C:16]([H:35])([H:36])[C:17]([H:37])([H:38])[O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccccc1)[C@@:22](C)(C(C)C)[Br:23].CC[O-:10]>>[H:20][O:10]CC.CC(C)[C@:22](=[CH:21]c1ccccc1)C.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](c1ccccc1)[C@@](C)(C(C)C)Br.CC[O-:10]>>[H:20][O:10]CC.CC(C)[C@](C)([CH-:21]c1ccccc1)Br 10=20;20,21=21
5888

---

[H:21][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:20])[H:19])[C:3]([H:2])([H:18])[C@@:4]([C:12]([H:24])([H:25])[H:26])([C:13]([H:27])([C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[Br:5])[H:23])[H:22].[H:34][C:16]([H:35])([H:36])[C:17]([H:37])([H:38])[O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '7\tpi\t8\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccccc1)[C@@:22](C)(C(C)C)[Br:23].CC[O-:10]>>[H:20][O:10]CC.CC(C)[C@:22](=[CH:21]c1ccccc1)C.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].CC(C)[C@](C)(Cc1ccc[cH:21][cH:20]1)Br>>[cH-:21]=cc=cc(=[cH:20][O:10]CC)C[C@@](C)(C(C)C)Br 10=20;20,21=21
5888

---

[H:21][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:20])[H:19])[C:3]([H:2])([H:18])[C@@:4]([C:12]([H:24])([H:25])[H:26])([C:13]([H:27])([C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[Br:5])[H:23])[H:22].[H:34][C:16]([H:35])([H:36])[C:17]([H:37])([H:38])[O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tpi\t10\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccccc1)[C@@:22](C)(C(C)C)[Br:23].CC[O-:10]>>[H:20][O:10]CC.CC(C)[C@:22](=[CH:21]c1ccccc1)C.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[O-:10].CC(C)[C@](C)(Cc1c[cH:21][cH:20]cc1)Br>>[cH-:21]=cc(=cc=[cH:20][O:10]CC)C[C@@](C)(C(C)C)Br 10=20;20,21=21
5888

---

[H:16]/[C:6](=[N:7]/[C:8]([H:17])([H:18])[H:19])/[C:3]([H:2])([H:15])[C@@:4]([C:9]([H:20])([H:21])[H:22])([C:10]([H:23])([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])[Br:5].[H:30][C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t9\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](/C=N\C)[C@@:22](C)(C(C)C)[Br:23].CC[O-:10]>>[H:20][O:10]CC.CC(C)[C@:22](=[CH:21]/C=N\C)C.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[O-:10].CC(C)[C@:20]([CH3:21])(C/C=N\C)Br>>[CH3-:21].CC[O:10][C@@:20](C/C=N\C)(C(C)C)Br 10=20;20,21=21
5891

---

[H:16]/[C:6](=[N:7]/[C:8]([H:17])([H:18])[H:19])/[C:3]([H:2])([H:15])[C@@:4]([C:9]([H:20])([H:21])[H:22])([C:10]([H:23])([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])[Br:5].[H:30][C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t9\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](/C=N\C)[C@@:22](C)(C(C)C)[Br:23].CC[O-:10]>>[H:20][O:10]CC.CC(C)[C@:22](=[CH:21]/C=N\C)C.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](/C=N\C)[C@@:22]([CH3:23])(C(C)C)Br.CC[O-:10]>>[H:20][O:10]CC.[CH3-:23].CC(C)[C@:22](=[CH:21]/C=N\C)Br 10=20;20,21=21,22;22,23=23
5891

---

[H:16]/[C:6](=[N:7]/[C:8]([H:17])([H:18])[H:19])/[C:3]([H:2])([H:15])[C@@:4]([C:9]([H:20])([H:21])[H:22])([C:10]([H:23])([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])[Br:5].[H:30][C:13]([H:31])([H:32])[C:14]([H:33])([H:34])[O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t10\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](/C=N\C)[C@@:22](C)(C(C)C)[Br:23].CC[O-:10]>>[H:20][O:10]CC.CC(C)[C@:22](=[CH:21]/C=N\C)C.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](/C=N\C)[C@@:22](C)([CH:23](C)C)Br.CC[O-:10]>>[H:20][O:10]CC.C[CH-:23]C.C[C@:22](=[CH:21]/C=N\C)Br 10=20;20,21=21,22;22,23=23
5891

---

[H:15][C:2]([H:16])([H:17])[C:3]([H:18])([H:19])[C:4]([H:20])([H:21])[O:5][S:6](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_C-O CC[CH2:20][O:21]S(=O)(=O)C(F)(F)F.CC[O-:10]>>CC[CH2:20][O:10]CC.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-C CC[CH2:21][O:20]S(=O)(=O)C(F)(F)F.CC[O-:10]>>CC[CH2-:21].CC[O:10][O:20]S(=O)(=O)C(F)(F)F 10=20;20,21=21
5894

---

[H:15][C:2]([H:16])([H:17])[C:3]([H:18])([H:19])[C:4]([H:20])([H:21])[O:5][S:6](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '25\tsigma\t14\t2; 13\tsigma\t22\t2')
n_O > σ^*_C-O CC[CH2:20][O:21]S(=O)(=O)C(F)(F)F.CC[O-:10]>>CC[CH2:20][O:10]CC.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[O-:10].CCCOS(=O)(=O)C(F)(F)F>>[H-:23].[H:20][O:10][CH:21]=[CH2:22].CCCOS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
5894

---

[H:15][C:2]([H:16])([H:17])[C:3]([H:18])([H:19])[C:4]([H:20])([H:21])[O:5][S:6](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12].[H:22][C:13]([H:23])([H:24])[C:14]([H:25])([H:26])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('9\tsigma\t6\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CC[CH2:20][O:21]S(=O)(=O)C(F)(F)F.CC[O-:10]>>CC[CH2:20][O:10]CC.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-S > σ^*_C-O CC[CH2:20][O:21][S:11](=O)(=O)[C:10](F)(F)F.CC[O-]>>CC[CH2:20][C:10](F)(F)F.CC[O-].[O-:21][S+:11](=O)=O 10,11=10,20;20,21=21
5894

---

[H:3][B:1]([H:8])[H:9].[H:16]/[C:6](=[C:5](/[H:15])\[C:4]([H:13])([H:14])[C:2]([H:10])([H:11])[H:12])/[C:7]([H:17])([H:18])[H:19]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '6\tpi\t5\t2; 4\tsigma\t2\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].CC/[CH:20]=[CH:21]/C>>[H:10][CH:20](CC)[CH:21]([BH2:22])C 10,22=10,20;20,21=21,22
σ_H-B > π^*_C=C > σ^*_C-C [H:10][BH2:11].[CH3:23][CH2:22]/[CH:21]=[CH:20]/C>>[H:10][CH:20](C)[CH:21]=[CH2:22].[BH2+:11].[CH3-:23] 10,11=10,20;20,21=21,22;22,23=23
5902

---

[H:3][B:1]([H:8])[H:9].[H:16]/[C:6](=[C:5](/[H:15])\[C:4]([H:13])([H:14])[C:2]([H:10])([H:11])[H:12])/[C:7]([H:17])([H:18])[H:19]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '16\tsigma\t6\t2; 5\tsigma\t4\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].CC/[CH:20]=[CH:21]/C>>[H:10][CH:20](CC)[CH:21]([BH2:22])C 10,22=10,20;20,21=21,22
σ_H-B > σ^*_H-C > σ^*_C-C [H:10][BH2:11].[H:20]/[C:21](=[CH:22]\[CH2:23]C)/C>>[H:10][H:20].[BH2+:11].C[CH2-:23].C[C:21]#[CH:22] 10,11=10,20;20,21=21,22;22,23=23
5902

---

[R1][B:2]([R4])[C@:5]([H:6])([C:7]([H:12])([H:13])[H:14])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[H:21].[H:22][O:11][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '12\tsigma\t7\t2; 5\tsigma\t8\t2')
n_O > p_B *[B:20](*)[C@H](C)CCC.O[O-:10]>>*[B-:20](*)([C@H](C)CCC)[O:10]O 10=20
n_O > σ^*_H-C > σ^*_C-C *B(*)[C@H:22]([CH2:21][H:20])[CH2:23]CC.O[O-:10]>>*B(*)[C@@H:22]=[CH2:21].[H:20][O:10]O.CC[CH2-:23] 10=20;20,21=21,22;22,23=23
5907

---

[R1][B:2]([R4])[C@:5]([H:6])([C:7]([H:12])([H:13])[H:14])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[H:21].[H:22][O:11][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '15\tsigma\t8\t2')
n_O > p_B *[B:20](*)[C@H](C)CCC.O[O-:10]>>*[B-:20](*)([C@H](C)CCC)[O:10]O 10=20
n_O > σ^*_H-C *B(*)[C@H](C)[CH:21]([H:20])CC.O[O-:10]>>*B(*)[C@H](C)[CH-:21]CC.[H:20][O:10]O 10=20;20,21=21
5907

---

[R1][B:2]([R4])[C@:5]([H:6])([C:7]([H:12])([H:13])[H:14])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[H:21].[H:22][O:11][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('11\tsp3\tNone\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@H](C)CCC.O[O-:10]>>*[B-:20](*)([C@H](C)CCC)[O:10]O 10=20
n_O > p_B *[B:20](*)[C@H](C)CCC.[OH:10][O-]>>*[B-:20](*)([C@H](C)CCC)[OH+:10][O-] 10=20
5907

---

[R1][B:2]([R4])[C@:5]([H:6])([C:7]([H:12])([H:13])[H:14])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[H:21].[R10001][B:10002]([R10004])[C@:10005]([H:10006])([C:10007]([H:10012])([H:10013])[H:10014])[C:10008]([H:10015])([H:10016])[C:10009]([H:10017])([H:10018])[C:10010]([H:10019])([H:10020])[H:10021].[H:22][O:11][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('10002\tsigma\t10005\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@H](C)CCC.*B(*)[C@H](C)CCC.O[O-:10]>>*B(*)[C@H](C)CCC.*[B-:20](*)([C@H](C)CCC)[O:10]O 10=20
σ_B-C > p_B *[B:20](*)[C@H](C)CCC.*[B:10](*)[C@H:11](C)CCC.O[O-]>>*[B:10](*)[B-:20](*)(*)[C@H](C)CCC.CCC[C@H+:11]C.O[O-] 10,11=10,20
5909

---

[R5][B-:2]([R6])([C@:1]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[H:21])[O:3][O:4][H:22]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('11\tsigma\t10\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@H:10](C)CCC)[O:20][OH:21]>>*[B:11](*)[O:20][C@H:10](C)CCC.[OH-:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_O-O *[B-](*)([C@H](C)C[CH2:11][CH3:10])[O:20][OH:21]>>*[B-](*)([C@H](C)C[CH2+:11])[O:20][CH3:10].[OH-:21] 10,11=10,20;20,21=21
5910

---

[R5][B-:2]([R6])([C@:1]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[H:21])[O:3][O:4][H:22].[R10005][B-:10002]([R10006])([C@:10001]([H:10007])([C:10008]([H:10012])([H:10013])[H:10014])[C:10009]([H:10015])([H:10016])[C:10010]([H:10017])([H:10018])[C:10011]([H:10019])([H:10020])[H:10021])[O:10003][O:10004][H:10022]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '10002\tsigma\t10005\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@H:10](C)CCC)[O:20][OH:21].*[B-](*)([C@H](C)CCC)OO>>*[B:11](*)[O:20][C@H:10](C)CCC.*[B-](*)([C@H](C)CCC)OO.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_B- *[B-:11](*)([C@H:10](C)CCC)OO.*[B-:20]([R21])([C@H](C)CCC)OO>>*[B:11](*)OO.*[B-:20]([C@H:10](C)CCC)([C@H](C)CCC)OO.[R21] 10,11=10,20;20,21=21
5911

---

[R5][B-:2]([R6])([C@:1]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[H:21])[O:3][O:4][H:22].[R10005][B-:10002]([R10006])([C@:10001]([H:10007])([C:10008]([H:10012])([H:10013])[H:10014])[C:10009]([H:10015])([H:10016])[C:10010]([H:10017])([H:10018])[C:10011]([H:10019])([H:10020])[H:10021])[O:10003][O:10004][H:10022]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '10002\tsigma\t10003\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@H:10](C)CCC)[O:20][OH:21].*[B-](*)([C@H](C)CCC)OO>>*[B:11](*)[O:20][C@H:10](C)CCC.*[B-](*)([C@H](C)CCC)OO.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_B-O *[B-:11](*)([C@H:10](C)CCC)OO.*[B-:20](*)([C@H](C)CCC)[O:21]O>>*[B:11](*)OO.*[B-:20](*)([C@H:10](C)CCC)[C@H](C)CCC.O[O-:21] 10,11=10,20;20,21=21
5911

---

[R5][B-:2]([R6])([C@:1]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[H:21])[O:3][O:4][H:22].[R10005][B-:10002]([R10006])([C@:10001]([H:10007])([C:10008]([H:10012])([H:10013])[H:10014])[C:10009]([H:10015])([H:10016])[C:10010]([H:10017])([H:10018])[C:10011]([H:10019])([H:10020])[H:10021])[O:10003][O:10004][H:10022]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('10003\tsigma\t10002\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@H:10](C)CCC)[O:20][OH:21].*[B-](*)([C@H](C)CCC)OO>>*[B:11](*)[O:20][C@H:10](C)CCC.*[B-](*)([C@H](C)CCC)OO.[OH-:21] 10,11=10,20;20,21=21
σ_O-B > σ^*_O-O *[B-](*)([C@H](C)CCC)[O:20][OH:21].*[B-:11](*)([C@H](C)CCC)[O:10]O>>*[B:11](*)[C@H](C)CCC.*[B-](*)([C@H](C)CCC)[O:20][O:10]O.[OH-:21] 10,11=10,20;20,21=21
5912

---

[R1][B:2]([R3])[O:5][C@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[H:21].[H:22][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > p_B *[B:20](*)O[C@H](C)CCC.[OH-:10]>>*[B-:20](*)([OH:10])O[C@H](C)CCC 10=20
n_O > σ^*_C-C *B(*)O[C@H](C)[CH2:21][CH2:20]C.[OH-:10]>>*B(*)O[C@H](C)[CH2-:21].C[CH2:20][OH:10] 10=20;20,21=21
5913

---

[R1][B:2]([R3])[O:5][C@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[H:21].[H:22][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '11\tsigma\t19\t2')
n_O > p_B *[B:20](*)O[C@H](C)CCC.[OH-:10]>>*[B-:20](*)([OH:10])O[C@H](C)CCC 10=20
n_O > σ^*_C-H *B(*)O[C@H](C)CC[CH2:20][H:21].[OH-:10]>>*B(*)O[C@H](C)CC[CH2:20][OH:10].[H-:21] 10=20;20,21=21
5913

---

[R1][B:2]([R3])[O:5][C@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[H:21].[H:22][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('8\tsigma\t12\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@H](C)CCC.[OH-:10]>>*[B-:20](*)([OH:10])O[C@H](C)CCC 10=20
σ_C-H > p_B *[B:20](*)O[C@H]([CH2:10][H:11])CCC.[OH-]>>*[B-:20]1([CH2:10][C@@H](O1)CCC)*.[H+:11].[OH-] 10,11=10,20
5913

---

[R1][B:2]([R3])[O:5][C@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[H:21].[H:22][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('11\tsigma\t19\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@H](C)CCC.[OH-:10]>>*[B-:20](*)([OH:10])O[C@H](C)CCC 10=20
σ_C-H > p_B *[B:20](*)O[C@H](C)CC[CH2:10][H:11].[OH-]>>*[B-:20]1([CH2:10]CC[C@H](O1)C)*.[H+:11].[OH-] 10,11=10,20
5913

---

[R1][B-:2]([R4])([O:5][H:12])[O:3][C@:6]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '16\tsigma\t9\t2; 6\tsigma\t8\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](C)CCC>>*[B:20](*)O.CCC[C@@H](C)[O-:21] 20,21=21
σ_B-O > σ^*_H-C > σ^*_C-C *[B-:10](*)(O)[O:11][C@H:22]([CH3:23])[CH:21]([H:20])CC>>*[B-:10](*)([H:20])O.[CH3-:23].CC[CH:21]=[C@H:22][O+:11] 10,11=10,20;20,21=21,22;22,23=23
5916

---

[R1][B-:2]([R4])([O:5][H:12])[O:3][C@:6]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '8\tsigma\t6\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](C)CCC>>*[B:20](*)O.CCC[C@@H](C)[O-:21] 20,21=21
σ_B-O > σ^*_C-C *[B-:10](*)(O)[O:11][C@H:21]([CH3:20])CCC>>*[B-:10](*)([CH3:20])O.CCC[C@H-:21][O+:11] 10,11=10,20;20,21=21
5916

---

[R1][B-:2]([R4])([O:5][H:12])[O:3][C@:6]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('9\tsigma\t16\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](C)CCC>>*[B:20](*)O.CCC[C@@H](C)[O-:21] 20,21=21
σ_C-H > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](C)[CH:10]([H:11])CC>>*[B-:20](*)([CH:10](CC)[C@@H](C)[O-:21])O.[H+:11] 10,11=10,20;20,21=21
5916

---

[R1][B-:2]([R4])([O:5][H:12])[O:3][C@:6]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[R10001][B-:10002]([R10004])([O:10005][H:10012])[O:10003][C@:10006]([H:10007])([C:10008]([H:10013])([H:10014])[H:10015])[C:10009]([H:10016])([H:10017])[C:10010]([H:10018])([H:10019])[C:10011]([H:10020])([H:10021])[H:10022]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](C)CCC.*[B-](*)(O)O[C@H](C)CCC>>*[B:20](*)O.*[B-](*)(O)O[C@H](C)CCC.CCC[C@@H](C)[O-:21] 20,21=21
σ_B- > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](C)CCC.*[B-:10]([R11])(O)O[C@H](C)CCC>>*[B-:20](*)([B-:10](*)(O)O[C@H](C)CCC)O.[R11].CCC[C@@H](C)[O-:21] 10,11=10,20;20,21=21
5918

---

[R1][B-:2]([R4])([O:5][H:12])[O:3][C@:6]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22].[R10001][B-:10002]([R10004])([O:10005][H:10012])[O:10003][C@:10006]([H:10007])([C:10008]([H:10013])([H:10014])[H:10015])[C:10009]([H:10016])([H:10017])[C:10010]([H:10018])([H:10019])[C:10011]([H:10020])([H:10021])[H:10022]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](C)CCC.*[B-](*)(O)O[C@H](C)CCC>>*[B:20](*)O.*[B-](*)(O)O[C@H](C)CCC.CCC[C@@H](C)[O-:21] 20,21=21
n_O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](C)CCC.*[B-](*)(O)[O:10][C@H](C)CCC>>*[B-:20](*)(O)[O+:10]([B-](*)(*)O)[C@H](C)CCC.CCC[C@@H](C)[O-:21] 10=20;20,21=21
5918

---

[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6]([H:16])([H:17])[C@@:7]([H:8])([C:9]([H:18])([H:19])[H:20])[O-:2].[H:1][O:5][H:10]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH:21].CCC[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)CCC.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21]C[C@@H](C)[O-:10].O>>C[C@H](C[CH2-:21])[O:10][CH3:20].O 10=20;20,21=21
5919

---

[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6]([H:16])([H:17])[C@@:7]([H:8])([C:9]([H:18])([H:19])[H:20])[O-:2].[H:1][O:5][H:10]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '14\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH:21].CCC[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)CCC.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)C[C@@H](C)[O-:10].O>>[H:20][O:10][C@H](C)C[CH-:21]C.O 10=20;20,21=21
5919

---

[R1][B:2]([R4])[C@@:5]([H:6])([C:7]([H:12])([H:13])[H:14])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[H:21].[H:22][O:11][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '1\tsigma\t2\t2')
n_O > p_B *[B:20](*)[C@@H](C)CCC.O[O-:10]>>*[B-:20](*)([C@@H](C)CCC)[O:10]O 10=20
n_O > σ^*_-B *[B:21]([R20])[C@@H](C)CCC.O[O-:10]>>*[B-:21][C@@H](C)CCC.[R20][O:10]O 10=20;20,21=21
5922

---

[R1][B:2]([R4])[C@@:5]([H:6])([C:7]([H:12])([H:13])[H:14])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[H:21].[H:22][O:11][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '11\tsigma\t22\t2')
n_O > p_B *[B:20](*)[C@@H](C)CCC.O[O-:10]>>*[B-:20](*)([C@@H](C)CCC)[O:10]O 10=20
n_O > σ^*_O-H *B(*)[C@@H](C)CCC.[H:21][O:20][O-:10]>>*B(*)[C@@H](C)CCC.[H-:21].[O:20]=[O:10] 10=20;20,21=21
5922

---

[R1][B:2]([R4])[C@@:5]([H:6])([C:7]([H:12])([H:13])[H:14])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[H:21].[H:22][O:11][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '12\tsigma\t7\t2')
n_O > p_B *[B:20](*)[C@@H](C)CCC.O[O-:10]>>*[B-:20](*)([C@@H](C)CCC)[O:10]O 10=20
n_O > σ^*_H-C *B(*)[C@@H]([CH2:21][H:20])CCC.O[O-:10]>>*B(*)[C@@H]([CH2-:21])CCC.[H:20][O:10]O 10=20;20,21=21
5922

---

[R1][B:2]([R4])[C@@:5]([H:6])([C:7]([H:12])([H:13])[H:14])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[H:21].[H:22][O:11][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('7\tsigma\t12\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@@H](C)CCC.O[O-:10]>>*[B-:20](*)([C@@H](C)CCC)[O:10]O 10=20
σ_C-H > p_B *[B:20](*)[C@@H]([CH2:10][H:11])CCC.O[O-]>>*[B-:20]1([CH2:10][C@H]1CCC)*.[H+:11].O[O-] 10,11=10,20
5922

---

[R1][B:2]([R4])[C@@:5]([H:6])([C:7]([H:12])([H:13])[H:14])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[H:21].[H:22][O:11][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('8\tsigma\t9\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@@H](C)CCC.O[O-:10]>>*[B-:20](*)([C@@H](C)CCC)[O:10]O 10=20
σ_C-C > p_B *[B:20](*)[C@@H](C)[CH2:10][CH2:11]C.O[O-]>>*[B-:20]1([CH2:10][C@@H]1C)*.C[CH2+:11].O[O-] 10,11=10,20
5922

---

[R5][B-:2]([R6])([C@@:1]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[H:21])[O:3][O:4][H:22]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '15\tsigma\t9\t2; 10\tsigma\t11\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10](C)CCC)[O:20][OH:21]>>*[B:11](*)[O:20][C@@H:10](C)CCC.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-C > σ^*_C-C *[B-:11](*)([C@@H:10](C)[CH:21]([H:20])[CH2:22][CH3:23])OO>>*[B:11](*)OO.[H][C@@:10]([H:20])(C)[CH:21]=[CH2:22].[CH3-:23] 10,11=10,20;20,21=21,22;22,23=23
5925

---

[R5][B-:2]([R6])([C@@:1]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[H:21])[O:3][O:4][H:22]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('10\tsigma\t11\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10](C)CCC)[O:20][OH:21]>>*[B:11](*)[O:20][C@@H:10](C)CCC.[OH-:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_O-O *[B-](*)([C@@H](C)C[CH2:10][CH3:11])[O:20][OH:21]>>*[B-]1([C@H](C[CH2:10][O:20]1)C)*.[CH3+:11].[OH-:21] 10,11=10,20;20,21=21
5925

---

[R5][B-:2]([R6])([C@@:1]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[H:21])[O:3][O:4][H:22].[R10005][B-:10002]([R10006])([C@@:10001]([H:10007])([C:10008]([H:10012])([H:10013])[H:10014])[C:10009]([H:10015])([H:10016])[C:10010]([H:10017])([H:10018])[C:10011]([H:10019])([H:10020])[H:10021])[O:10003][O:10004][H:10022]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '10015\tsigma\t10009\t2; 10001\tsigma\t10008\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10](C)CCC)[O:20][OH:21].*[B-](*)([C@@H](C)CCC)OO>>*[B:11](*)[O:20][C@@H:10](C)CCC.*[B-](*)([C@@H](C)CCC)OO.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-C > σ^*_C-C *[B-:11](*)([C@@H:10](C)CCC)OO.*[B-](*)([C@@H:22]([CH3:23])[CH:21]([H:20])CC)OO>>*[B:11](*)OO.*[B-](*)([C@H:22]=[CH:21]CC)OO.[H][C@@:10]([H:20])(C)CCC.[CH3-:23] 10,11=10,20;20,21=21,22;22,23=23
5926

---

[R1][B:2]([R3])[O:5][C@@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([H:16])[C:10]([H:17])([H:18])[C:11]([H:19])([H:20])[H:21].[H:22][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '9\tsigma\t15\t2')
n_O > p_B *[B:20](*)O[C@@H](C)CCC.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H](C)CCC 10=20
n_O > σ^*_C-H *B(*)O[C@@H](C)[CH:20]([H:21])CC.[OH-:10]>>*B(*)O[C@@H](C)[CH:20](CC)[OH:10].[H-:21] 10=20;20,21=21
5928

---

[R1][B-:2]([R4])([O:5][H:12])[O:3][C@@:6]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '6\tsigma\t9\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](C)CCC>>*[B:20](*)O.CCC[C@H](C)[O-:21] 20,21=21
σ_B-O > σ^*_C-C *[B-:10](*)(O)[O:11][C@@H:20](C)[CH2:21]CC>>*[B-:10](*)([C@@H:20](C)[O+:11])O.CC[CH2-:21] 10,11=10,20;20,21=21
5931

---

[R1][B-:2]([R4])([O:5][H:12])[O:3][C@@:6]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '16\tsigma\t9\t2; 10\tsigma\t11\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](C)CCC>>*[B:20](*)O.CCC[C@H](C)[O-:21] 20,21=21
σ_B-O > σ^*_H-C > σ^*_C-C *[B-:10](*)(O)[O:11][C@@H](C)[CH:21]([H:20])[CH2:22][CH3:23]>>*[B-:10](*)([H:20])O.[CH3-:23].C[C@@H]([CH:21]=[CH2:22])[O+:11] 10,11=10,20;20,21=21,22;22,23=23
5931

---

[R1][B-:2]([R4])([O:5][H:12])[O:3][C@@:6]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('10\tsigma\t18\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](C)CCC>>*[B:20](*)O.CCC[C@H](C)[O-:21] 20,21=21
σ_C-H > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](C)C[CH:10]([H:11])C>>*[B-:20](*)([CH:10](C)C[C@H](C)[O-:21])O.[H+:11] 10,11=10,20;20,21=21
5931

---

[R1][B-:2]([R4])([O:5][H:12])[O:3][C@@:6]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[H:22]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('11\tsigma\t10\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](C)CCC>>*[B:20](*)O.CCC[C@H](C)[O-:21] 20,21=21
σ_C-C > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](C)C[CH2:11][CH3:10]>>*[B-:20](*)([CH3:10])O.C[C@@H](C[CH2+:11])[O-:21] 10,11=10,20;20,21=21
5931

---

[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6]([H:16])([H:17])[C@:7]([H:8])([C:9]([H:18])([H:19])[H:20])[O-:2].[H:1][O:5][H:10]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '11\tsigma\t3\t2; 4\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH:21].CCC[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)CCC.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][CH2:23][C@H](C)[O-:10].O>>[H:20][O:10][C@@H](C)[CH2-:23].[CH2:21]=[CH2:22].O 10=20;20,21=21,22;22,23=23
5934

---

[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:6]([H:16])([H:17])[C@:7]([H:8])([C:9]([H:18])([H:19])[H:20])[O-:2].[H:1][O:5][H:10]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].CCC[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)CCC.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[CH2:11][CH2:10][C@H](C)[O-]>>[H:20][CH2:10][C@H](C)[O-].C[CH2+:11].[OH-:21] 10,11=10,20;20,21=21
5934

---

[R1][B:2]([R4])[C:5]([H:11])([C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[H:16])[C:8]([H:17])([H:18])[C:9]([H:19])([H:20])[H:21].[H:22][O:10][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '1\tsigma\t2\t2')
n_O > p_B *[B:20](*)C(CC)CC.O[O-:10]>>*[B-:20](*)(C(CC)CC)[O:10]O 10=20
n_O > σ^*_-B *[B:21]([R20])C(CC)CC.O[O-:10]>>*[B-:21]C(CC)CC.[R20][O:10]O 10=20;20,21=21
5937

---

[R1][B:2]([R4])[C:5]([H:11])([C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[H:16])[C:8]([H:17])([H:18])[C:9]([H:19])([H:20])[H:21].[H:22][O:10][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '17\tsigma\t8\t2; 5\tsigma\t6\t2')
n_O > p_B *[B:20](*)C(CC)CC.O[O-:10]>>*[B-:20](*)(C(CC)CC)[O:10]O 10=20
n_O > σ^*_H-C > σ^*_C-C *B(*)[CH:22]([CH2:23]C)[CH:21]([H:20])C.O[O-:10]>>*B(*)[CH:22]=[CH:21]C.[H:20][O:10]O.C[CH2-:23] 10=20;20,21=21,22;22,23=23
5937

---

[R1][B:2]([R4])[C:5]([H:11])([C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[H:16])[C:8]([H:17])([H:18])[C:9]([H:19])([H:20])[H:21].[R10001][B:10002]([R10004])[C:10005]([H:10011])([C:10006]([H:10012])([H:10013])[C:10007]([H:10014])([H:10015])[H:10016])[C:10008]([H:10017])([H:10018])[C:10009]([H:10019])([H:10020])[H:10021].[H:22][O:10][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('10002\tsigma\t10001\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)C(CC)CC.*B(*)C(CC)CC.O[O-:10]>>*B(*)C(CC)CC.*[B-:20](*)(C(CC)CC)[O:10]O 10=20
σ_B- > p_B *[B:20](*)C(CC)CC.*[B:10]([R11])C(CC)CC.O[O-]>>*[B:10]([B-:20](*)(*)C(CC)CC)C(CC)CC.[R11].O[O-] 10,11=10,20
5939

---

[R5][B-:2]([R6])([C:1]([H:11])([C:7]([H:12])([H:13])[C:8]([H:14])([H:15])[H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[H:21])[O:3][O:4][H:22]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '14\tsigma\t8\t2; 7\tsigma\t12\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH:10](CC)CC)[O:20][OH:21]>>*[B:11](*)[O:20][CH:10](CC)CC.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-C > σ^*_C-H *[B-:11](*)([CH:10](CC)[CH:22]([H:23])[CH2:21][H:20])OO>>*[B:11](*)OO.[H-:23].[H:20][CH:10](CC)[CH:22]=[CH2:21] 10,11=10,20;20,21=21,22;22,23=23
5940

---

[R5][B-:2]([R6])([C:1]([H:11])([C:7]([H:12])([H:13])[C:8]([H:14])([H:15])[H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[H:21])[O:3][O:4][H:22]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '4\tsigma\t22\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH:10](CC)CC)[O:20][OH:21]>>*[B:11](*)[O:20][CH:10](CC)CC.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_O-H *[B-:11](*)([CH:10](CC)CC)O[O:20][H:21]>>*[B:11](*)O[O:20][CH:10](CC)CC.[H-:21] 10,11=10,20;20,21=21
5940

---

[R5][B-:2]([R6])([C:1]([H:11])([C:7]([H:12])([H:13])[C:8]([H:14])([H:15])[H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[H:21])[O:3][O:4][H:22].[R10005][B-:10002]([R10006])([C:10001]([H:10011])([C:10007]([H:10012])([H:10013])[C:10008]([H:10014])([H:10015])[H:10016])[C:10009]([H:10017])([H:10018])[C:10010]([H:10019])([H:10020])[H:10021])[O:10003][O:10004][H:10022]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('10003\tsp3\tNone\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH:10](CC)CC)[O:20][OH:21].*[B-](*)(C(CC)CC)OO>>*[B:11](*)[O:20][CH:10](CC)CC.*[B-](*)(C(CC)CC)OO.[OH-:21] 10,11=10,20;20,21=21
n_O > σ^*_O-O *[B-](*)(C(CC)CC)[O:20][OH:21].*[B-](*)(C(CC)CC)[O:10]O>>*[B-](*)(C(CC)CC)[O:20][O+:10]([B-](*)(*)C(CC)CC)O.[OH-:21] 10=20;20,21=21
5942

---

[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[C:6]([H:15])([C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[H:20])[O-:2].[H:1][O:5][H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '13\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH:21].CCC(CC)[O-:10]>>[H:20][O:10]C(CC)CC.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)C(CC)[O-:10].O>>[H:20][O:10]C(CC)[CH-:21]C.O 10=20;20,21=21
5949

---

[H:3][B:1]([H:4])[H:7].[H:10012][C:10006](=[C:10005]([H:10011])[C:10002]([H:10008])([H:10009])[H:10010])[H:10013].[H:12][C:6](=[C:5]([H:11])[C:2]([H:8])([H:9])[H:10])[H:13]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('10005\tsigma\t10002\t2', '5\tpi\t6\t2; 1\tp\tNone\t0')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].CC=C.C[CH:20]=[CH2:21]>>[H:10][CH:20](C)[CH2:21][BH2:22].CC=C 10,22=10,20;20,21=21,22
σ_C-C > π^*_C=C > p_B [BH3:22].[CH3:11][CH:10]=C.C[CH:20]=[CH2:21]>>[BH3-:22][CH2:21][CH:20](C)[CH:10]=C.[CH3+:11] 10,11=10,20;20,21=21,22
5954

---

[R1][B:2]([R4])[C:5]([H:9])([H:10])[C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[H:15].[H:16][O:8][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > p_B *[B:20](*)CCC.O[O-:10]>>*[B-:20](*)(CCC)[O:10]O 10=20
n_O > σ^*_C-C *B(*)[CH2:20][CH2:21]C.O[O-:10]>>*B(*)[CH2:20][O:10]O.C[CH2-:21] 10=20;20,21=21
5955

---

[R1][B:2]([R4])[C:5]([H:9])([H:10])[C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[H:15].[H:16][O:8][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('8\tsigma\t16\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)CCC.O[O-:10]>>*[B-:20](*)(CCC)[O:10]O 10=20
σ_O-H > p_B *[B:20](*)CCC.[H:11][O:10][O-]>>*[B-:20](*)(CCC)[O:10][O-].[H+:11] 10,11=10,20
5955

---

[R5][B-:2]([R6])([C:1]([H:9])([H:10])[C:7]([H:11])([H:12])[C:8]([H:13])([H:14])[H:15])[O:3][O:4][H:16]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '16\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH2:10]CC)[O:20][OH:21]>>*[B:11](*)[O:20][CH2:10]CC.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-O *[B-:11](*)([CH2:10]CC)O[O:21][H:20]>>*[B:11](*)O[O-:21].[H:20][CH2:10]CC 10,11=10,20;20,21=21
5958

---

[R5][B-:2]([R6])([C:1]([H:9])([H:10])[C:7]([H:11])([H:12])[C:8]([H:13])([H:14])[H:15])[O:3][O:4][H:16].[R10005][B-:10002]([R10006])([C:10001]([H:10009])([H:10010])[C:10007]([H:10011])([H:10012])[C:10008]([H:10013])([H:10014])[H:10015])[O:10003][O:10004][H:10016]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('10003\tsigma\t10002\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH2:10]CC)[O:20][OH:21].*[B-](*)(CCC)OO>>*[B:11](*)[O:20][CH2:10]CC.*[B-](*)(CCC)OO.[OH-:21] 10,11=10,20;20,21=21
σ_O-B > σ^*_O-O *[B-](*)(CCC)[O:20][OH:21].*[B-:11](*)(CCC)[O:10]O>>*[B:11](*)CCC.*[B-](*)(CCC)[O:20][O:10]O.[OH-:21] 10,11=10,20;20,21=21
5960

---

[R1][B:2]([R3])[O:5][C:6]([H:9])([H:10])[C:7]([H:11])([H:12])[C:8]([H:13])([H:14])[H:15].[H:16][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '13\tsigma\t8\t2')
n_O > p_B *[B:20](*)OCCC.[OH-:10]>>*[B-:20](*)([OH:10])OCCC 10=20
n_O > σ^*_H-C *B(*)OCC[CH2:21][H:20].[OH-:10]>>*B(*)OCC[CH2-:21].[H:20][OH:10] 10=20;20,21=21
5961

---

[R1][B:2]([R3])[O:5][C:6]([H:9])([H:10])[C:7]([H:11])([H:12])[C:8]([H:13])([H:14])[H:15].[H:16][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('6\tsigma\t9\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)OCCC.[OH-:10]>>*[B-:20](*)([OH:10])OCCC 10=20
σ_C-H > p_B *[B:20](*)O[CH:10]([H:11])CC.[OH-]>>*[B-:20]1([CH:10](O1)CC)*.[H+:11].[OH-] 10,11=10,20
5961

---

[R1][B:2]([R3])[O:5][C:6]([H:9])([H:10])[C:7]([H:11])([H:12])[C:8]([H:13])([H:14])[H:15].[H:16][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('8\tsigma\t7\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)OCCC.[OH-:10]>>*[B-:20](*)([OH:10])OCCC 10=20
σ_C-C > p_B *[B:20](*)OC[CH2:11][CH3:10].[OH-]>>*[B-:20](*)([CH3:10])OC[CH2+:11].[OH-] 10,11=10,20
5961

---

[R1][B-:2]([R4])([O:5][H:9])[O:3][C:6]([H:10])([H:11])[C:7]([H:12])([H:13])[C:8]([H:14])([H:15])[H:16]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '6\tsigma\t10\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21]CCC>>*[B:20](*)O.CCC[O-:21] 20,21=21
σ_B-O > σ^*_C-H *[B-:10](*)(O)[O:11][CH:20]([H:21])CC>>*[B-:10](*)([CH:20](CC)[O+:11])O.[H-:21] 10,11=10,20;20,21=21
5964

---

[H:3][B:1]([H:8])[H:9].[H:13][C:6](=[C:5]([C:4]([H:14])([H:15])[H:16])[C:7]([H:17])([H:18])[H:19])[C:2]([H:10])([H:11])[H:12]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '5\tpi\t6\t2; 2\tsigma\t10\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].C[CH:21]=[C:20](C)C>>[H:10][C:20](C)(C)[CH:21]([BH2:22])C 10,22=10,20;20,21=21,22
σ_H-B > π^*_C=C > σ^*_C-H [H:10][BH2:11].[H:23][CH2:22][CH:21]=[C:20](C)C>>[H-:23].[H:10][C:20](C)(C)[CH:21]=[CH2:22].[BH2+:11] 10,11=10,20;20,21=21,22;22,23=23
5970

---

[H:3][B:1]([H:8])[H:9].[H:13][C:6](=[C:5]([C:4]([H:14])([H:15])[H:16])[C:7]([H:17])([H:18])[H:19])[C:2]([H:10])([H:11])[H:12]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '4\tsigma\t5\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].C[CH:21]=[C:20](C)C>>[H:10][C:20](C)(C)[CH:21]([BH2:22])C 10,22=10,20;20,21=21,22
σ_H-B > σ^*_C-C [H:10][BH2:11].CC=[C:21]([CH3:20])C>>[H:10][CH3:20].[BH2+:11].CC=[C-:21]C 10,11=10,20;20,21=21
5970

---

[H:3][B:1]([H:8])[H:9].[H:13][C:6](=[C:5]([C:4]([H:14])([H:15])[H:16])[C:7]([H:17])([H:18])[H:19])[C:2]([H:10])([H:11])[H:12]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '13\tsigma\t6\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].C[CH:21]=[C:20](C)C>>[H:10][C:20](C)(C)[CH:21]([BH2:22])C 10,22=10,20;20,21=21,22
σ_H-B > σ^*_H-C [H:10][BH2:11].[H:20][C:21](=C(C)C)C>>[H:10][H:20].[BH2+:11].C[C-:21]=C(C)C 10,11=10,20;20,21=21
5970

---

[R1][B:2]([R4])[C@:5]([H:6])([C:7]([H:12])([H:13])[H:14])[C:8]([H:15])([C:9]([H:16])([H:17])[H:18])[C:10]([H:19])([H:20])[H:21].[H:22][O:11][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '2\tsigma\t5\t2')
n_O > p_B *[B:20](*)[C@H](C)C(C)C.O[O-:10]>>*[B-:20](*)([C@H](C)C(C)C)[O:10]O 10=20
n_O > σ^*_B-C *[B:20](*)[C@H:21](C)C(C)C.O[O-:10]>>*[B:20](*)[O:10]O.C[C@@H-:21]C(C)C 10=20;20,21=21
5973

---

[R1][B:2]([R4])[C@:5]([H:6])([C:7]([H:12])([H:13])[H:14])[C:8]([H:15])([C:9]([H:16])([H:17])[H:18])[C:10]([H:19])([H:20])[H:21].[H:22][O:11][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('15\tsigma\t8\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@H](C)C(C)C.O[O-:10]>>*[B-:20](*)([C@H](C)C(C)C)[O:10]O 10=20
σ_H-C > p_B *[B:20](*)[C@H](C)[C:11]([H:10])(C)C.O[O-]>>*[B-:20](*)([H:10])[C@H](C)[C+:11](C)C.O[O-] 10,11=10,20
5973

---

[R5][B-:2]([R6])([C@:1]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([C:10]([H:16])([H:17])[H:18])[C:11]([H:19])([H:20])[H:21])[O:3][O:4][H:22]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '10\tsigma\t16\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@H:10](C)C(C)C)[O:20][OH:21]>>*[B:11](*)[O:20][C@H:10](C)C(C)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_C-H *[B-:11](*)([C@H:10](C)C(C)[CH2:20][H:21])OO>>*[B:11](*)OO.[H-:21].C[C@H:10]1[CH2:20]C1C 10,11=10,20;20,21=21
5976

---

[R1][B:2]([R3])[O:5][C@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([C:10]([H:16])([H:17])[H:18])[C:11]([H:19])([H:20])[H:21].[H:22][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '1\tsigma\t2\t2')
n_O > p_B *[B:20](*)O[C@H](C)C(C)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@H](C)C(C)C 10=20
n_O > σ^*_-B *[B:21]([R20])O[C@H](C)C(C)C.[OH-:10]>>*[B-:21]O[C@H](C)C(C)C.[R20][OH:10] 10=20;20,21=21
5979

---

[R1][B:2]([R3])[O:5][C@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([C:10]([H:16])([H:17])[H:18])[C:11]([H:19])([H:20])[H:21].[H:22][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('9\tsigma\t10\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@H](C)C(C)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@H](C)C(C)C 10=20
σ_C-C > p_B *[B:20](*)O[C@H](C)[CH:10]([CH3:11])C.[OH-]>>*[B-:20]1([CH:10]([C@H](O1)C)C)*.[CH3+:11].[OH-] 10,11=10,20
5979

---

[R1][B:2]([R3])[O:5][C@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([C:10]([H:16])([H:17])[H:18])[C:11]([H:19])([H:20])[H:21].[H:22][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsigma\t22\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@H](C)C(C)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@H](C)C(C)C 10=20
σ_O-H > p_B *[B:20](*)O[C@H](C)C(C)C.[H:11][O-:10]>>*[B-:20](*)([O-:10])O[C@H](C)C(C)C.[H+:11] 10,11=10,20
5979

---

[R1][B:2]([R3])[O:5][C@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([C:10]([H:16])([H:17])[H:18])[C:11]([H:19])([H:20])[H:21].[H:22][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('22\tsigma\t4\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@H](C)C(C)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@H](C)C(C)C 10=20
σ_H-O > p_B *[B:20](*)O[C@H](C)C(C)C.[H:10][O-:11]>>*[B-:20](*)([H:10])O[C@H](C)C(C)C.[O:11] 10,11=10,20
5979

---

[R1][B-:2]([R4])([O:5][H:12])[O:3][C@:6]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([C:10]([H:17])([H:18])[H:19])[C:11]([H:20])([H:21])[H:22]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('8\tsigma\t6\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](C)C(C)C>>*[B:20](*)O.CC(C)[C@@H](C)[O-:21] 20,21=21
σ_C-C > σ^*_B-O *[B-:20](*)(O)[O:21][C@H:11]([CH3:10])C(C)C>>*[B-:20](*)([CH3:10])O.CC(C)[C@H+:11][O-:21] 10,11=10,20;20,21=21
5982

---

[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([C:6]([H:15])([H:16])[H:17])[C@@:7]([H:8])([C:9]([H:18])([H:19])[H:20])[O-:2].[H:1][O:5][H:10]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t11\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)C(C)C.[OH-:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH2:10]C(C)[C@@H](C)[O-].[H:20][OH:21]>>[H+:11].[H:20][CH2:10]C(C)[C@@H](C)[O-].[OH-:21] 10,11=10,20;20,21=21
5985

---

[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([C:6]([H:15])([H:16])[H:17])[C@@:7]([H:8])([C:9]([H:18])([H:19])[H:20])[O-:2].[H:1][O:5][H:10]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tsigma\t3\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)C(C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].[CH3:11][CH:10](C)[C@@H](C)[O-]>>[H:20][CH:10](C)[C@@H](C)[O-].[CH3+:11].[OH-:21] 10,11=10,20;20,21=21
5985

---

[R1][B:2]([R4])[C@@:5]([H:6])([C:7]([H:12])([H:13])[H:14])[C:8]([H:15])([C:9]([H:16])([H:17])[H:18])[C:10]([H:19])([H:20])[H:21].[H:22][O:11][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '5\tsigma\t2\t2')
n_O > p_B *[B:20](*)[C@@H](C)C(C)C.O[O-:10]>>*[B-:20](*)([C@@H](C)C(C)C)[O:10]O 10=20
n_O > σ^*_C-B *[B:21](*)[C@@H:20](C)C(C)C.O[O-:10]>>*[B-:21]*.CC(C)[C@@H:20](C)[O:10]O 10=20;20,21=21
5988

---

[R1][B:2]([R4])[C@@:5]([H:6])([C:7]([H:12])([H:13])[H:14])[C:8]([H:15])([C:9]([H:16])([H:17])[H:18])[C:10]([H:19])([H:20])[H:21].[H:22][O:11][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '16\tsigma\t9\t2; 8\tsigma\t5\t2')
n_O > p_B *[B:20](*)[C@@H](C)C(C)C.O[O-:10]>>*[B-:20](*)([C@@H](C)C(C)C)[O:10]O 10=20
n_O > σ^*_H-C > σ^*_C-C *B(*)[C@@H:23](C)[CH:22](C)[CH2:21][H:20].O[O-:10]>>*B(*)[C@H-:23]C.[H:20][O:10]O.C[CH:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
5988

---

[R1][B:2]([R4])[C@@:5]([H:6])([C:7]([H:12])([H:13])[H:14])[C:8]([H:15])([C:9]([H:16])([H:17])[H:18])[C:10]([H:19])([H:20])[H:21].[H:22][O:11][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '22\tsigma\t11\t2')
n_O > p_B *[B:20](*)[C@@H](C)C(C)C.O[O-:10]>>*[B-:20](*)([C@@H](C)C(C)C)[O:10]O 10=20
n_O > σ^*_H-O *B(*)[C@@H](C)C(C)C.[H:20][O:21][O-:10]>>*B(*)[C@@H](C)C(C)C.[H:20][O:10][O-:21] 10=20;20,21=21
5988

---

[R1][B:2]([R4])[C@@:5]([H:6])([C:7]([H:12])([H:13])[H:14])[C:8]([H:15])([C:9]([H:16])([H:17])[H:18])[C:10]([H:19])([H:20])[H:21].[H:22][O:11][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('7\tsigma\t5\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@@H](C)C(C)C.O[O-:10]>>*[B-:20](*)([C@@H](C)C(C)C)[O:10]O 10=20
σ_C-C > p_B *[B:20](*)[C@@H:11]([CH3:10])C(C)C.O[O-]>>*[B-:20](*)([CH3:10])[C@H+:11]C(C)C.O[O-] 10,11=10,20
5988

---

[R5][B-:2]([R6])([C@@:1]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([C:10]([H:16])([H:17])[H:18])[C:11]([H:19])([H:20])[H:21])[O:3][O:4][H:22]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('8\tsigma\t1\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10](C)C(C)C)[O:20][OH:21]>>*[B:11](*)[O:20][C@@H:10](C)C(C)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_O-O *[B-](*)([C@@H:11]([CH3:10])C(C)C)[O:20][OH:21]>>*[B-](*)([C@H+:11]C(C)C)[O:20][CH3:10].[OH-:21] 10,11=10,20;20,21=21
5991

---

[R5][B-:2]([R6])([C@@:1]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([C:10]([H:16])([H:17])[H:18])[C:11]([H:19])([H:20])[H:21])[O:3][O:4][H:22]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('10\tsigma\t16\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10](C)C(C)C)[O:20][OH:21]>>*[B:11](*)[O:20][C@@H:10](C)C(C)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-H > σ^*_O-O *[B-](*)([C@@H](C)C(C)[CH2:10][H:11])[O:20][OH:21]>>*[B-]1([C@H](C([CH2:10][O:20]1)C)C)*.[H+:11].[OH-:21] 10,11=10,20;20,21=21
5991

---

[R5][B-:2]([R6])([C@@:1]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([C:10]([H:16])([H:17])[H:18])[C:11]([H:19])([H:20])[H:21])[O:3][O:4][H:22].[R10005][B-:10002]([R10006])([C@@:10001]([H:10007])([C:10008]([H:10012])([H:10013])[H:10014])[C:10009]([H:10015])([C:10010]([H:10016])([H:10017])[H:10018])[C:10011]([H:10019])([H:10020])[H:10021])[O:10003][O:10004][H:10022]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '10015\tsigma\t10009\t2; 10001\tsigma\t10008\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10](C)C(C)C)[O:20][OH:21].*[B-](*)([C@@H](C)C(C)C)OO>>*[B:11](*)[O:20][C@@H:10](C)C(C)C.*[B-](*)([C@@H](C)C(C)C)OO.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-C > σ^*_C-C *[B-:11](*)([C@@H:10](C)C(C)C)OO.*[B-](*)([C@@H:22]([CH3:23])[C:21]([H:20])(C)C)OO>>*[B:11](*)OO.*[B-](*)([C@H:22]=[C:21](C)C)OO.[H][C@@:10]([H:20])(C)C(C)C.[CH3-:23] 10,11=10,20;20,21=21,22;22,23=23
5992

---

[R5][B-:2]([R6])([C@@:1]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([C:10]([H:16])([H:17])[H:18])[C:11]([H:19])([H:20])[H:21])[O:3][O:4][H:22].[R10005][B-:10002]([R10006])([C@@:10001]([H:10007])([C:10008]([H:10012])([H:10013])[H:10014])[C:10009]([H:10015])([C:10010]([H:10016])([H:10017])[H:10018])[C:10011]([H:10019])([H:10020])[H:10021])[O:10003][O:10004][H:10022]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '10012\tsigma\t10008\t2; 10001\tsigma\t10009\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10](C)C(C)C)[O:20][OH:21].*[B-](*)([C@@H](C)C(C)C)OO>>*[B:11](*)[O:20][C@@H:10](C)C(C)C.*[B-](*)([C@@H](C)C(C)C)OO.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-C > σ^*_C-C *[B-:11](*)([C@@H:10](C)C(C)C)OO.*[B-](*)([C@@H:22]([CH2:21][H:20])[CH:23](C)C)OO>>*[B:11](*)OO.*[B-](*)([C@H:22]=[CH2:21])OO.[H][C@@:10]([H:20])(C)C(C)C.C[CH-:23]C 10,11=10,20;20,21=21,22;22,23=23
5992

---

[R1][B:2]([R3])[O:5][C@@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([C:10]([H:16])([H:17])[H:18])[C:11]([H:19])([H:20])[H:21].[H:22][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '1\tsigma\t2\t2')
n_O > p_B *[B:20](*)O[C@@H](C)C(C)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H](C)C(C)C 10=20
n_O > σ^*_-B *[B:21]([R20])O[C@@H](C)C(C)C.[OH-:10]>>*[B-:21]O[C@@H](C)C(C)C.[R20][OH:10] 10=20;20,21=21
5994

---

[R1][B:2]([R3])[O:5][C@@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([C:10]([H:16])([H:17])[H:18])[C:11]([H:19])([H:20])[H:21].[H:22][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > p_B *[B:20](*)O[C@@H](C)C(C)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H](C)C(C)C 10=20
n_O > σ^*_H-C *B(*)O[C@@:21]([H:20])(C)C(C)C.[OH-:10]>>*B(*)O[C@@-:21](C)C(C)C.[H:20][OH:10] 10=20;20,21=21
5994

---

[R1][B:2]([R3])[O:5][C@@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([C:10]([H:16])([H:17])[H:18])[C:11]([H:19])([H:20])[H:21].[H:22][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('10\tsigma\t9\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@@H](C)C(C)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H](C)C(C)C 10=20
σ_C-C > p_B *[B:20](*)O[C@@H](C)[CH:11]([CH3:10])C.[OH-]>>*[B-:20](*)([CH3:10])O[C@@H](C)[CH+:11]C.[OH-] 10,11=10,20
5994

---

[R1][B:2]([R3])[O:5][C@@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[C:9]([H:15])([C:10]([H:16])([H:17])[H:18])[C:11]([H:19])([H:20])[H:21].[H:10022][O-:10004].[H:22][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '10004\tsigma\t10022\t2')
n_O > p_B *[B:20](*)O[C@@H](C)C(C)C.[OH-].[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H](C)C(C)C.[OH-] 10=20
n_O > σ^*_O-H *B(*)O[C@@H](C)C(C)C.[H:21][O-:20].[OH-:10]>>*B(*)O[C@@H](C)C(C)C.[H-:21].[OH:10][O-:20] 10=20;20,21=21
5995

---

[R1][B-:2]([R4])([O:5][H:12])[O:3][C@@:6]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([C:10]([H:17])([H:18])[H:19])[C:11]([H:20])([H:21])[H:22]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '6\tsigma\t7\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](C)C(C)C>>*[B:20](*)O.CC(C)[C@H](C)[O-:21] 20,21=21
σ_B-O > σ^*_C-H *[B-:10](*)(O)[O:11][C@@:20]([H:21])(C)C(C)C>>*[B-:10](*)([C@@:20](C)(C(C)C)[O+:11])O.[H-:21] 10,11=10,20;20,21=21
5997

---

[R1][B-:2]([R4])([O:5][H:12])[O:3][C@@:6]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([C:10]([H:17])([H:18])[H:19])[C:11]([H:20])([H:21])[H:22]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '6\tsigma\t8\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](C)C(C)C>>*[B:20](*)O.CC(C)[C@H](C)[O-:21] 20,21=21
σ_B-O > σ^*_C-C *[B-:10](*)(O)[O:11][C@@H:20]([CH3:21])C(C)C>>*[B-:10](*)([C@H:20](C(C)C)[O+:11])O.[CH3-:21] 10,11=10,20;20,21=21
5997

---

[R1][B:2]([R4])/[C:5](=[C:6](\[H:10])/[C:7]([H:11])([H:12])[H:13])/[H:9].[H:14][O:8][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '11\tsigma\t7\t2; 6\tpi\t5\t2')
n_O > p_B *[B:20](*)/C=C/C.O[O-:10]>>*[B-:20](*)(/C=C/C)[O:10]O 10=20
n_O > σ^*_H-C > π^*_C=C *B(*)/[CH:23]=[CH:22]/[CH2:21][H:20].O[O-:10]>>*B(*)[CH-:23][CH:22]=[CH2:21].[H:20][O:10]O 10=20;20,21=21,22;22,23=23
6006

---

[R1][B:2]([R4])/[C:5](=[C:6](\[H:10])/[C:7]([H:11])([H:12])[H:13])/[H:9].[H:14][O:8][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '6\tsigma\t10\t2')
n_O > p_B *[B:20](*)/C=C/C.O[O-:10]>>*[B-:20](*)(/C=C/C)[O:10]O 10=20
n_O > σ^*_C-H *B(*)/C=[C:20](\[H:21])/C.O[O-:10]>>*B(*)/C=[C:20](/C)\[O:10]O.[H-:21] 10=20;20,21=21
6006

---

[R1][B:2]([R4])/[C:5](=[C:6](\[H:10])/[C:7]([H:11])([H:12])[H:13])/[H:9].[H:14][O:8][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '5\tpi\t6\t2; 7\tsigma\t11\t2')
n_O > p_B *[B:20](*)/C=C/C.O[O-:10]>>*[B-:20](*)(/C=C/C)[O:10]O 10=20
n_O > π^*_C=C > σ^*_C-H *B(*)/[CH:20]=[CH:21]/[CH2:22][H:23].O[O-:10]>>*B(*)[CH:20]([CH:21]=[CH2:22])[O:10]O.[H-:23] 10=20;20,21=21,22;22,23=23
6006

---

[R1][B:2]([R4])/[C:5](=[C:6](\[H:10])/[C:7]([H:11])([H:12])[H:13])/[H:9].[H:14][O:8][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('8\tsigma\t14\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)/C=C/C.O[O-:10]>>*[B-:20](*)(/C=C/C)[O:10]O 10=20
σ_O-H > p_B *[B:20](*)/C=C/C.[H:11][O:10][O-]>>*[B-:20](*)(/C=C/C)[O:10][O-].[H+:11] 10,11=10,20
6006

---

[R5][B-:2]([R6])(/[C:1](=[C:7](\[H:10])/[C:8]([H:11])([H:12])[H:13])/[H:9])[O:3][O:4][H:14]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('2\tsigma\t1\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)(/[CH:10]=C/C)[O:20][OH:21]>>*[B:11](*)[O:20]/[CH:10]=C/C.[OH-:21] 10,11=10,20;20,21=21
σ_B-C > σ^*_O-O *[B-:10](*)(/[CH:11]=C/C)[O:20][OH:21]>>*[B-:10](=[O:20])*.[H]/[C+:11]=C/C.[OH-:21] 10,11=10,20;20,21=21
6009

---

[R5][B-:2]([R6])(/[C:1](=[C:7](\[H:10])/[C:8]([H:11])([H:12])[H:13])/[H:9])[O:3][O:4][H:14]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('8\tsigma\t7\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)(/[CH:10]=C/C)[O:20][OH:21]>>*[B:11](*)[O:20]/[CH:10]=C/C.[OH-:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_O-O *[B-](*)(/C=[CH:11]/[CH3:10])[O:20][OH:21]>>*[B-](*)(/C=[C+:11]/[H])[O:20][CH3:10].[OH-:21] 10,11=10,20;20,21=21
6009

---

[R5][B-:2]([R6])(/[C:1](=[C:7](\[H:10])/[C:8]([H:11])([H:12])[H:13])/[H:9])[O:3][O:4][H:14]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tpi\t7\t2; 8\tsigma\t11\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)(/[CH:10]=C/C)[O:20][OH:21]>>*[B:11](*)[O:20]/[CH:10]=C/C.[OH-:21] 10,11=10,20;20,21=21
σ_C-H > π_C=C > σ^*_O-O *[B-](*)(/[CH:10]=[CH:11]/[CH2:12][H:13])[O:20][OH:21]>>*[B-]1([CH:10]([O:20]1)[CH:11]=[CH2:12])*.[H+:13].[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
6009

---

[R1][B:2]([R3])[O:5]/[C:6](=[C:7](\[H:10])/[C:8]([H:11])([H:12])[H:13])/[H:9].[H:14][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '9\tsigma\t6\t2; 5\tsigma\t2\t2')
n_O > p_B *[B:20](*)O/C=C/C.[OH-:10]>>*[B-:20](*)([OH:10])O/C=C/C 10=20
n_O > σ^*_H-C > σ^*_O-B *[B:23](*)[O:22]/[C:21](=C/C)/[H:20].[OH-:10]>>*[B-:23]*.[H:20][OH:10].CC=[C:21]=[O:22] 10=20;20,21=21,22;22,23=23
6012

---

[R1][B:2]([R3])[O:5]/[C:6](=[C:7](\[H:10])/[C:8]([H:11])([H:12])[H:13])/[H:9].[H:14][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('14\tsigma\t4\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O/C=C/C.[OH-:10]>>*[B-:20](*)([OH:10])O/C=C/C 10=20
σ_H-O > p_B *[B:20](*)O/C=C/C.[H:10][O-:11]>>*[B-:20](*)([H:10])O/C=C/C.[O:11] 10,11=10,20
6012

---

[R1][B:2]([R3])[O:5]/[C:6](=[C:7](\[H:10])/[C:8]([H:11])([H:12])[H:13])/[H:9].[H:10014][O-:10004].[H:14][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '10004\tsigma\t10014\t2')
n_O > p_B *[B:20](*)O/C=C/C.[OH-].[OH-:10]>>*[B-:20](*)([OH:10])O/C=C/C.[OH-] 10=20
n_O > σ^*_O-H *B(*)O/C=C/C.[H:21][O-:20].[OH-:10]>>*B(*)O/C=C/C.[H-:21].[OH:10][O-:20] 10=20;20,21=21
6013

---

[R1][B:2]([R3])[O:5]/[C:6](=[C:7](\[H:10])/[C:8]([H:11])([H:12])[H:13])/[H:9].[R10001][B:10002]([R10003])[O:10005]/[C:10006](=[C:10007](\[H:10010])/[C:10008]([H:10011])([H:10012])[H:10013])/[H:10009].[H:14][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('10002\tsigma\t10005\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O/C=C/C.*B(*)O/C=C/C.[OH-:10]>>*B(*)O/C=C/C.*[B-:20](*)([OH:10])O/C=C/C 10=20
σ_B-O > p_B *[B:20](*)O/C=C/C.*[B:10](*)[O:11]/C=C/C.[OH-]>>*[B:10](*)[B-:20](*)(*)O/C=C/C.C/C=C/[O+:11].[OH-] 10,11=10,20
6014

---

[R1][B-:2]([R4])([O:5][H:9])[O:3]/[C:6](=[C:7](\[H:11])/[C:8]([H:12])([H:13])[H:14])/[H:10].[R10001][B-:10002]([R10004])([O:10005][H:10009])[O:10003]/[C:10006](=[C:10007](\[H:10011])/[C:10008]([H:10012])([H:10013])[H:10014])/[H:10010]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '10003\tsigma\t10006\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21]/C=C/C.*[B-](*)(O)O/C=C/C>>*[B:20](*)O.*[B-](*)(O)O/C=C/C.C/C=C/[O-:21] 20,21=21
σ_B-O > σ^*_O-C *[B-:10](*)(O)[O:11]/C=C/C.*[B-](*)(O)[O:20]/[CH:21]=C/C>>*[B-:10](*)(O)[O:20][B-](*)(*)O.[H]/[C-:21]=C/C.C/C=C/[O+:11] 10,11=10,20;20,21=21
6016

---

[H:11]/[C:4](=[C:3](/[H:12])\[O-:2])/[C:1]([H:8])([H:9])[H:10].[H:6][O:5][H:7]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C/[CH:10]=[CH:11]/[O-:12]>>[H:20][CH:10](C)[CH:11]=[O:12].[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH2:21]/[CH:10]=[CH:11]/[O-:12].O>>[H:20][CH:10]([CH2-:21])[CH:11]=[O:12].O 10,11=10,20;12=11;20,21=21
6018

---

[H:11]/[C:4](=[C:3](/[H:12])\[O-:2])/[C:1]([H:8])([H:9])[H:10].[H:6][O:5][H:7]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('3\tsigma\t2\t2', '6\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C/[CH:10]=[CH:11]/[O-:12]>>[H:20][CH:10](C)[CH:11]=[O:12].[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-O > σ^*_H-O [H:20][OH:21].C/C=[CH:10]/[O-:11]>>[H]/[C:10](=C/C)/[H:20].[OH-:21].[O:11] 10,11=10,20;20,21=21
6018

---

[H:10011]/[C:10004](=[C:10003](/[H:10012])\[O-:10002])/[C:10001]([H:10008])([H:10009])[H:10010].[H:11]/[C:4](=[C:3](/[H:12])\[O-:2])/[C:1]([H:8])([H:9])[H:10].[H:6][O:5][H:7]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10003\tsigma\t10002\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C/C=C/[O-].C/[CH:10]=[CH:11]/[O-:12]>>[H:20][CH:10](C)[CH:11]=[O:12].C/C=C/[O-].[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O C/C=[CH:20]/[O-:21].C/[CH:10]=[CH:11]/[O-:12].O>>C/C=[CH:20]/[CH:10](C)[CH:11]=[O:12].O.[O-2:21] 10,11=10,20;12=11;20,21=21
6019

---

[R1][B:2]([R4])[C:5]([H:11])([H:12])[C:6]([H:13])([H:14])[C:7]([H:15])([C:8]([H:16])([H:17])[H:18])[C:9]([H:19])([H:20])[H:21].[H:22][O:10][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '11\tsigma\t5\t2; 2\tp\tNone\t0')
n_O > p_B *[B:20](*)CCC(C)C.O[O-:10]>>*[B-:20](*)(CCC(C)C)[O:10]O 10=20
n_O > σ^*_H-C > p_B *[B:22](*)[CH:21]([H:20])CC(C)C.O[O-:10]>>*[B-:22](=[CH:21]CC(C)C)*.[H:20][O:10]O 10=20;20,21=21,22
6024

---

[R1][B:2]([R4])[C:5]([H:11])([H:12])[C:6]([H:13])([H:14])[C:7]([H:15])([C:8]([H:16])([H:17])[H:18])[C:9]([H:19])([H:20])[H:21].[H:22][O:10][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > p_B *[B:20](*)CCC(C)C.O[O-:10]>>*[B-:20](*)(CCC(C)C)[O:10]O 10=20
n_O > σ^*_C-C *B(*)C[CH2:21][CH:20](C)C.O[O-:10]>>*B(*)C[CH2-:21].C[CH:20](C)[O:10]O 10=20;20,21=21
6024

---

[R1][B:2]([R4])[C:5]([H:11])([H:12])[C:6]([H:13])([H:14])[C:7]([H:15])([C:8]([H:16])([H:17])[H:18])[C:9]([H:19])([H:20])[H:21].[H:22][O:10][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '19\tsigma\t9\t2; 7\tsigma\t8\t2')
n_O > p_B *[B:20](*)CCC(C)C.O[O-:10]>>*[B-:20](*)(CCC(C)C)[O:10]O 10=20
n_O > σ^*_H-C > σ^*_C-C *B(*)CC[CH:22]([CH3:23])[CH2:21][H:20].O[O-:10]>>*B(*)CC[CH:22]=[CH2:21].[H:20][O:10]O.[CH3-:23] 10=20;20,21=21,22;22,23=23
6024

---

[R1][B:2]([R4])[C:5]([H:11])([H:12])[C:6]([H:13])([H:14])[C:7]([H:15])([C:8]([H:16])([H:17])[H:18])[C:9]([H:19])([H:20])[H:21].[H:22][O:10][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '11\tsigma\t5\t2')
n_O > p_B *[B:20](*)CCC(C)C.O[O-:10]>>*[B-:20](*)(CCC(C)C)[O:10]O 10=20
n_O > σ^*_H-C *B(*)[CH:21]([H:20])CC(C)C.O[O-:10]>>*B(*)[CH-:21]CC(C)C.[H:20][O:10]O 10=20;20,21=21
6024

---

[R1][B:2]([R4])[C:5]([H:11])([H:12])[C:6]([H:13])([H:14])[C:7]([H:15])([C:8]([H:16])([H:17])[H:18])[C:9]([H:19])([H:20])[H:21].[R10001][B:10002]([R10004])[C:10005]([H:10011])([H:10012])[C:10006]([H:10013])([H:10014])[C:10007]([H:10015])([C:10008]([H:10016])([H:10017])[H:10018])[C:10009]([H:10019])([H:10020])[H:10021].[H:22][O:10][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('10002\tsigma\t10001\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)CCC(C)C.*B(*)CCC(C)C.O[O-:10]>>*B(*)CCC(C)C.*[B-:20](*)(CCC(C)C)[O:10]O 10=20
σ_B- > p_B *[B:20](*)CCC(C)C.*[B:10]([R11])CCC(C)C.O[O-]>>*[B:10]([B-:20](*)(*)CCC(C)C)CCC(C)C.[R11].O[O-] 10,11=10,20
6026

---

[R1][B:2]([R3])[O:5][C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([C:9]([H:16])([H:17])[H:18])[C:10]([H:19])([H:20])[H:21].[H:22][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '1\tp\tNone\t0')
n_O > p_B *[B:20](*)OCCC(C)C.[OH-:10]>>*[B-:20](*)([OH:10])OCCC(C)C 10=20
n_O > p *B([R20])OCCC(C)C.[OH-:10]>>*B([R20][OH:10])OCCC(C)C 10=20
6030

---

[R1][B:2]([R3])[O:5][C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([C:9]([H:16])([H:17])[H:18])[C:10]([H:19])([H:20])[H:21].[H:22][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '15\tsigma\t8\t2; 7\tsigma\t6\t2')
n_O > p_B *[B:20](*)OCCC(C)C.[OH-:10]>>*[B-:20](*)([OH:10])OCCC(C)C 10=20
n_O > σ^*_H-C > σ^*_C-C *B(*)O[CH2:23][CH2:22][C:21]([H:20])(C)C.[OH-:10]>>*B(*)O[CH2-:23].[H:20][OH:10].C[C:21](=[CH2:22])C 10=20;20,21=21,22;22,23=23
6030

---

[R1][B-:2]([R4])([O:5][H:11])[O:3][C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([C:9]([H:17])([H:18])[H:19])[C:10]([H:20])([H:21])[H:22]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '12\tsigma\t6\t2; 7\tsigma\t8\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21]CCC(C)C>>*[B:20](*)O.CC(C)CC[O-:21] 20,21=21
σ_B-O > σ^*_H-C > σ^*_C-C *[B-:10](*)(O)[O:11][CH:21]([H:20])[CH2:22][CH:23](C)C>>*[B-:10](*)([H:20])O.C[CH-:23]C.[CH2:22]=[CH:21][O+:11] 10,11=10,20;20,21=21,22;22,23=23
6033

---

[R1][B-:2]([R4])([O:5][H:11])[O:3][C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([C:9]([H:17])([H:18])[H:19])[C:10]([H:20])([H:21])[H:22]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '12\tsigma\t6\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21]CCC(C)C>>*[B:20](*)O.CC(C)CC[O-:21] 20,21=21
σ_B-O > σ^*_H-C *[B-:10](*)(O)[O:11][CH:21]([H:20])CC(C)C>>*[B-:10](*)([H:20])O.CC(C)C[CH-:21][O+:11] 10,11=10,20;20,21=21
6033

---

[R1][B-:2]([R4])([O:5][H:11])[O:3][C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([C:9]([H:17])([H:18])[H:19])[C:10]([H:20])([H:21])[H:22].[R10001][B-:10002]([R10004])([O:10005][H:10011])[O:10003][C:10006]([H:10012])([H:10013])[C:10007]([H:10014])([H:10015])[C:10008]([H:10016])([C:10009]([H:10017])([H:10018])[H:10019])[C:10010]([H:10020])([H:10021])[H:10022]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '10002\tsigma\t10001\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21]CCC(C)C.*[B-](*)(O)OCCC(C)C>>*[B:20](*)O.*[B-](*)(O)OCCC(C)C.CC(C)CC[O-:21] 20,21=21
σ_B-O > σ^*_B- *[B-:10](*)(O)[O:11]CCC(C)C.*[B-:20]([R21])(O)OCCC(C)C>>*[B-:10](*)([B-:20](*)(O)OCCC(C)C)O.[R21].CC(C)CC[O+:11] 10,11=10,20;20,21=21
6034

---

[R1][B-:2]([R4])([O:5][H:11])[O:3][C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([C:9]([H:17])([H:18])[H:19])[C:10]([H:20])([H:21])[H:22].[R10001][B-:10002]([R10004])([O:10005][H:10011])[O:10003][C:10006]([H:10012])([H:10013])[C:10007]([H:10014])([H:10015])[C:10008]([H:10016])([C:10009]([H:10017])([H:10018])[H:10019])[C:10010]([H:10020])([H:10021])[H:10022]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '10002\tsigma\t10005\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21]CCC(C)C.*[B-](*)(O)OCCC(C)C>>*[B:20](*)O.*[B-](*)(O)OCCC(C)C.CC(C)CC[O-:21] 20,21=21
σ_B-O > σ^*_B-O *[B-:10](*)(O)[O:11]CCC(C)C.*[B-:20](*)([OH:21])OCCC(C)C>>*[B-:10](*)([B-:20](*)(*)OCCC(C)C)O.CC(C)CC[O+:11].[OH-:21] 10,11=10,20;20,21=21
6034

---

[R1][B-:2]([R4])([O:5][H:11])[O:3][C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([C:9]([H:17])([H:18])[H:19])[C:10]([H:20])([H:21])[H:22].[R10001][B-:10002]([R10004])([O:10005][H:10011])[O:10003][C:10006]([H:10012])([H:10013])[C:10007]([H:10014])([H:10015])[C:10008]([H:10016])([C:10009]([H:10017])([H:10018])[H:10019])[C:10010]([H:10020])([H:10021])[H:10022]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '10003\tsigma\t10006\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21]CCC(C)C.*[B-](*)(O)OCCC(C)C>>*[B:20](*)O.*[B-](*)(O)OCCC(C)C.CC(C)CC[O-:21] 20,21=21
σ_B-O > σ^*_O-C *[B-:10](*)(O)[O:11]CCC(C)C.*[B-](*)(O)[O:20][CH2:21]CC(C)C>>*[B-:10](*)(O)[O:20][B-](*)(*)O.CC(C)C[CH2-:21].CC(C)CC[O+:11] 10,11=10,20;20,21=21
6034

---

[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([C:6]([H:14])([H:15])[H:16])[C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[O-:2].[H:1][O:5][H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '13\tsigma\t4\t2; 7\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)CC[O-:10]>>[H:20][O:10]CCC(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21](C)(C)[CH2:22][CH2:23][O-:10].O>>[H:20][O:10][CH2-:23].C[C:21](=[CH2:22])C.O 10=20;20,21=21,22;22,23=23
6036

---

[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([C:6]([H:14])([H:15])[H:16])[C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[O-:2].[H:1][O:5][H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '19\tsigma\t8\t2; 7\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)CC[O-:10]>>[H:20][O:10]CCC(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]([CH:21]([H:20])[O-:10])C(C)C.O>>[H-:23].[H:20][O:10][CH:21]=[CH:22]C(C)C.O 10=20;20,21=21,22;22,23=23
6036

---

[R1][B:2]([R4])[C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[C:7]([C:8]([H:16])([H:17])[H:18])([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24].[H:25][O:11][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '14\tsigma\t6\t2; 5\tsigma\t12\t2')
n_O > p_B *[B:20](*)CCC(C)(C)C.O[O-:10]>>*[B-:20](*)(CCC(C)(C)C)[O:10]O 10=20
n_O > σ^*_H-C > σ^*_C-H *B(*)[CH:22]([H:23])[CH:21]([H:20])C(C)(C)C.O[O-:10]>>*B(*)[CH:22]=[CH:21]C(C)(C)C.[H-:23].[H:20][O:10]O 10=20;20,21=21,22;22,23=23
6042

---

[R1][B:2]([R4])[C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[C:7]([C:8]([H:16])([H:17])[H:18])([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24].[H:25][O:11][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '11\tsigma\t25\t2')
n_O > p_B *[B:20](*)CCC(C)(C)C.O[O-:10]>>*[B-:20](*)(CCC(C)(C)C)[O:10]O 10=20
n_O > σ^*_O-H *B(*)CCC(C)(C)C.[H:21][O:20][O-:10]>>*B(*)CCC(C)(C)C.[H-:21].[O:20]=[O:10] 10=20;20,21=21
6042

---

[R1][B:2]([R4])[C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[C:7]([C:8]([H:16])([H:17])[H:18])([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24].[H:25][O:11][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('12\tsigma\t5\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)CCC(C)(C)C.O[O-:10]>>*[B-:20](*)(CCC(C)(C)C)[O:10]O 10=20
σ_H-C > p_B *[B:20](*)[CH:11]([H:10])CC(C)(C)C.O[O-]>>*[B-:20](*)([H:10])[CH+:11]CC(C)(C)C.O[O-] 10,11=10,20
6042

---

[R5][B-:2]([R6])([C:1]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([C:9]([H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[C:11]([H:22])([H:23])[H:24])[O:3][O:4][H:25]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '9\tsigma\t8\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH2:10]CC(C)(C)C)[O:20][OH:21]>>*[B:11](*)[O:20][CH2:10]CC(C)(C)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_C-C *[B-:11](*)([CH2:10]C[C:21]([CH3:20])(C)C)OO>>*[B:11](*)OO.[CH3:20][CH2:10]C[C-:21](C)C 10,11=10,20;20,21=21
6045

---

[R5][B-:2]([R6])([C:1]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([C:9]([H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[C:11]([H:22])([H:23])[H:24])[O:3][O:4][H:25]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '25\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH2:10]CC(C)(C)C)[O:20][OH:21]>>*[B:11](*)[O:20][CH2:10]CC(C)(C)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-O *[B-:11](*)([CH2:10]CC(C)(C)C)O[O:21][H:20]>>*[B:11](*)O[O-:21].[H:20][CH2:10]CC(C)(C)C 10,11=10,20;20,21=21
6045

---

[R5][B-:2]([R6])([C:1]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([C:9]([H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[C:11]([H:22])([H:23])[H:24])[O:3][O:4][H:25]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('8\tsigma\t9\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH2:10]CC(C)(C)C)[O:20][OH:21]>>*[B:11](*)[O:20][CH2:10]CC(C)(C)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_O-O *[B-](*)(CC[C:10]([CH3:11])(C)C)[O:20][OH:21]>>*[B-]1(CC[C:10]([O:20]1)(C)C)*.[CH3+:11].[OH-:21] 10,11=10,20;20,21=21
6045

---

[R5][B-:2]([R6])([C:1]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([C:9]([H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[C:11]([H:22])([H:23])[H:24])[O:3][O:4][H:25].[R10005][B-:10002]([R10006])([C:10001]([H:10012])([H:10013])[C:10007]([H:10014])([H:10015])[C:10008]([C:10009]([H:10016])([H:10017])[H:10018])([C:10010]([H:10019])([H:10020])[H:10021])[C:10011]([H:10022])([H:10023])[H:10024])[O:10003][O:10004][H:10025]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '10014\tsigma\t10007\t2; 10001\tsigma\t10002\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH2:10]CC(C)(C)C)[O:20][OH:21].*[B-](*)(CCC(C)(C)C)OO>>*[B:11](*)[O:20][CH2:10]CC(C)(C)C.*[B-](*)(CCC(C)(C)C)OO.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-C > σ^*_C-B *[B-:11](*)([CH2:10]CC(C)(C)C)OO.*[B-:23](*)([CH2:22][CH:21]([H:20])C(C)(C)C)OO>>*[B-2:23](*)OO.*[B:11](*)OO.[H:20][CH2:10]CC(C)(C)C.CC(C)(C)[CH:21]=[CH2:22] 10,11=10,20;20,21=21,22;22,23=23
6046

---

[R5][B-:2]([R6])([C:1]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([C:9]([H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[C:11]([H:22])([H:23])[H:24])[O:3][O:4][H:25].[R10005][B-:10002]([R10006])([C:10001]([H:10012])([H:10013])[C:10007]([H:10014])([H:10015])[C:10008]([C:10009]([H:10016])([H:10017])[H:10018])([C:10010]([H:10019])([H:10020])[H:10021])[C:10011]([H:10022])([H:10023])[H:10024])[O:10003][O:10004][H:10025]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('10003\tsigma\t10004\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH2:10]CC(C)(C)C)[O:20][OH:21].*[B-](*)(CCC(C)(C)C)OO>>*[B:11](*)[O:20][CH2:10]CC(C)(C)C.*[B-](*)(CCC(C)(C)C)OO.[OH-:21] 10,11=10,20;20,21=21
σ_O-O > σ^*_O-O *[B-](*)(CCC(C)(C)C)[O:20][OH:21].*[B-](*)(CCC(C)(C)C)[O:10][OH:11]>>*[B-](*)(CCC(C)(C)C)[O:20][O:10][B-](*)(*)CCC(C)(C)C.[OH-:21].[OH+:11] 10,11=10,20;20,21=21
6047

---

[R1][B:2]([R3])[O:5][C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([C:9]([H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[C:11]([H:22])([H:23])[H:24].[H:25][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsigma\t25\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)OCCC(C)(C)C.[OH-:10]>>*[B-:20](*)([OH:10])OCCC(C)(C)C 10=20
σ_O-H > p_B *[B:20](*)OCCC(C)(C)C.[H:11][O-:10]>>*[B-:20](*)([O-:10])OCCC(C)(C)C.[H+:11] 10,11=10,20
6048

---

[R1][B:2]([R3])[O:5][C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([C:9]([H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[C:11]([H:22])([H:23])[H:24].[H:25][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('25\tsigma\t4\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)OCCC(C)(C)C.[OH-:10]>>*[B-:20](*)([OH:10])OCCC(C)(C)C 10=20
σ_H-O > p_B *[B:20](*)OCCC(C)(C)C.[H:10][O-:11]>>*[B-:20](*)([H:10])OCCC(C)(C)C.[O:11] 10,11=10,20
6048

---

[R1][B-:2]([R4])([O:5][H:12])[O:3][C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[C:8]([C:9]([H:17])([H:18])[H:19])([C:10]([H:20])([H:21])[H:22])[C:11]([H:23])([H:24])[H:25]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '6\tsigma\t7\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21]CCC(C)(C)C>>*[B:20](*)O.CC(C)(C)CC[O-:21] 20,21=21
σ_B-O > σ^*_C-C *[B-:10](*)(O)[O:11][CH2:20][CH2:21]C(C)(C)C>>*[B-:10](*)([CH2:20][O+:11])O.CC(C)(C)[CH2-:21] 10,11=10,20;20,21=21
6051

---

[R1][B-:2]([R4])([O:5][H:12])[O:3][C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[C:8]([C:9]([H:17])([H:18])[H:19])([C:10]([H:20])([H:21])[H:22])[C:11]([H:23])([H:24])[H:25]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '9\tsigma\t17\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21]CCC(C)(C)C>>*[B:20](*)O.CC(C)(C)CC[O-:21] 20,21=21
σ_B-O > σ^*_C-H *[B-:10](*)(O)[O:11]CCC(C)(C)[CH2:20][H:21]>>*[B-:10](*)([CH2:20]C(C)(C)CC[O+:11])O.[H-:21] 10,11=10,20;20,21=21
6051

---

[R1][B-:2]([R4])([O:5][H:12])[O:3][C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[C:8]([C:9]([H:17])([H:18])[H:19])([C:10]([H:20])([H:21])[H:22])[C:11]([H:23])([H:24])[H:25]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '13\tsigma\t6\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21]CCC(C)(C)C>>*[B:20](*)O.CC(C)(C)CC[O-:21] 20,21=21
σ_B-O > σ^*_H-C *[B-:10](*)(O)[O:11][CH:21]([H:20])CC(C)(C)C>>*[B-:10](*)([H:20])O.CC(C)(C)C[CH-:21][O+:11] 10,11=10,20;20,21=21
6051

---

[R1][B-:2]([R4])([O:5][H:12])[O:3][C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[C:8]([C:9]([H:17])([H:18])[H:19])([C:10]([H:20])([H:21])[H:22])[C:11]([H:23])([H:24])[H:25].[R10001][B-:10002]([R10004])([O:10005][H:10012])[O:10003][C:10006]([H:10013])([H:10014])[C:10007]([H:10015])([H:10016])[C:10008]([C:10009]([H:10017])([H:10018])[H:10019])([C:10010]([H:10020])([H:10021])[H:10022])[C:10011]([H:10023])([H:10024])[H:10025]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '10002\tsigma\t10001\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21]CCC(C)(C)C.*[B-](*)(O)OCCC(C)(C)C>>*[B:20](*)O.*[B-](*)(O)OCCC(C)(C)C.CC(C)(C)CC[O-:21] 20,21=21
σ_B-O > σ^*_B- *[B-:10](*)(O)[O:11]CCC(C)(C)C.*[B-:20]([R21])(O)OCCC(C)(C)C>>*[B-:10](*)([B-:20](*)(O)OCCC(C)(C)C)O.[R21].CC(C)(C)CC[O+:11] 10,11=10,20;20,21=21
6052

---

[H:10011][C:10003]([H:10012])([H:10013])[C:10004]([C:10006]([H:10014])([H:10015])[H:10016])([C:10007]([H:10017])([H:10018])[H:10019])[C:10008]([H:10020])([H:10021])[C:10009]([H:10022])([H:10023])[O-:10002].[H:11][C:3]([H:12])([H:13])[C:4]([C:6]([H:14])([H:15])[H:16])([C:7]([H:17])([H:18])[H:19])[C:8]([H:20])([H:21])[C:9]([H:22])([H:23])[O-:2].[H:1][O:5][H:10]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10009\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)(C)CC[O-].CC(C)(C)CC[O-:10]>>[H:20][O:10]CCC(C)(C)C.CC(C)(C)CC[O-].[OH-:21] 10=20;20,21=21
n_O > σ^*_O-C CC(C)(C)C[CH2:21][O-:20].CC(C)(C)CC[O-:10].O>>CC(C)(C)C[CH2-:21].CC(C)(C)CC[O:10][O-:20].O 10=20;20,21=21
6055

---

[H:3][B:1]([H:11])[H:12].[H:25][C:6](=[C:5]([H:24])[C:4]1([C:10]([C:9]([C:8]([C:7]1([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[C:2]([H:13])([H:14])[H:15])[H:26]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '24\tsigma\t5\t2; 4\tsigma\t2\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].CC1(CCCC1)[CH:20]=[CH2:21]>>[H:10][CH:20]([CH2:21][BH2:22])C1(CCCC1)C 10,22=10,20;20,21=21,22
σ_H-B > σ^*_H-C > σ^*_C-C [H:10][BH2:11].[H:20][C:21](=C)[C:22]1(CCCC1)[CH3:23]>>[H:10][H:20].[BH2+:11].[CH3-:23].C=[C:21]=[C:22]1CCCC1 10,11=10,20;20,21=21,22;22,23=23
6057

---

[H:3][B:1]([H:11])[H:12].[H:25][C:6](=[C:5]([H:24])[C:4]1([C:10]([C:9]([C:8]([C:7]1([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[C:2]([H:13])([H:14])[H:15])[H:26]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '16\tsigma\t7\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].CC1(CCCC1)[CH:20]=[CH2:21]>>[H:10][CH:20]([CH2:21][BH2:22])C1(CCCC1)C 10,22=10,20;20,21=21,22
σ_H-B > σ^*_H-C [H:10][BH2:11].[H:20][CH:21]1CCCC1(C)C=C>>[H:10][H:20].[BH2+:11].CC1(CCC[CH-:21]1)C=C 10,11=10,20;20,21=21
6057

---

[H:3][B:1]([H:11])[H:12].[H:10025][C:10006](=[C:10005]([H:10024])[C:10004]1([C:10010]([C:10009]([C:10008]([C:10007]1([H:10016])[H:10017])([H:10018])[H:10019])([H:10020])[H:10021])([H:10022])[H:10023])[C:10002]([H:10013])([H:10014])[H:10015])[H:10026].[H:25][C:6](=[C:5]([H:24])[C:4]1([C:10]([C:9]([C:8]([C:7]1([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[C:2]([H:13])([H:14])[H:15])[H:26]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('10005\tsigma\t10004\t2', '5\tpi\t6\t2; 1\tp\tNone\t0')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].CC1(CCCC1)C=C.CC1(CCCC1)[CH:20]=[CH2:21]>>[H:10][CH:20]([CH2:21][BH2:22])C1(CCCC1)C.CC1(CCCC1)C=C 10,22=10,20;20,21=21,22
σ_C-C > π^*_C=C > p_B [BH3:22].C[C:11]1(CCCC1)[CH:10]=C.CC1(CCCC1)[CH:20]=[CH2:21]>>[BH3-:22][CH2:21][CH:20]([CH:10]=C)C1(CCCC1)C.C[C+:11]1CCCC1 10,11=10,20;20,21=21,22
6059

---

[R1][B:2]([R4])[C:5]([H:14])([H:15])[C:6]([H:16])([H:17])[C:7]1([C:11]([C:10]([C:9]([C:8]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[C:12]([H:26])([H:27])[H:28].[H:29][O:13][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '1\tp\tNone\t0')
n_O > p_B *[B:20](*)CCC1(CCCC1)C.O[O-:10]>>*[B-:20](*)(CCC1(CCCC1)C)[O:10]O 10=20
n_O > p *B([R20])CCC1(CCCC1)C.O[O-:10]>>*B([R20][O:10]O)CCC1(CCCC1)C 10=20
6060

---

[R1][B:2]([R4])[C:5]([H:14])([H:15])[C:6]([H:16])([H:17])[C:7]1([C:11]([C:10]([C:9]([C:8]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[C:12]([H:26])([H:27])[H:28].[H:29][O:13][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '9\tsigma\t20\t2')
n_O > p_B *[B:20](*)CCC1(CCCC1)C.O[O-:10]>>*[B-:20](*)(CCC1(CCCC1)C)[O:10]O 10=20
n_O > σ^*_C-H *B(*)CCC1(CC[CH:20](C1)[H:21])C.O[O-:10]>>*B(*)CCC1(CC[CH:20](C1)[O:10]O)C.[H-:21] 10=20;20,21=21
6060

---

[R1][B:2]([R4])[C:5]([H:14])([H:15])[C:6]([H:16])([H:17])[C:7]1([C:11]([C:10]([C:9]([C:8]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[C:12]([H:26])([H:27])[H:28].[H:29][O:13][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('26\tsigma\t12\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)CCC1(CCCC1)C.O[O-:10]>>*[B-:20](*)(CCC1(CCCC1)C)[O:10]O 10=20
σ_H-C > p_B *[B:20](*)CCC1(CCCC1)[CH2:11][H:10].O[O-]>>*[B-:20](*)([H:10])CCC1(CCCC1)[CH2+:11].O[O-] 10,11=10,20
6060

---

[R5][B-:2]([R6])([C:1]([H:14])([H:15])[C:7]([H:16])([H:17])[C:8]1([C:12]([C:11]([C:10]([C:9]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[H:28])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '8\tsigma\t7\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH2:10]CC1(CCCC1)C)[O:20][OH:21]>>*[B:11](*)[O:20][CH2:10]CC1(CCCC1)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_C-C *[B-:11](*)([CH2:10][CH2:21][C:20]1(CCCC1)C)OO>>*[B:11](*)OO.C[C:20]1(CCCC1)[CH2:10][CH2-:21] 10,11=10,20;20,21=21
6063

---

[R5][B-:2]([R6])([C:1]([H:14])([H:15])[C:7]([H:16])([H:17])[C:8]1([C:12]([C:11]([C:10]([C:9]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[H:28])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '8\tsigma\t12\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH2:10]CC1(CCCC1)C)[O:20][OH:21]>>*[B:11](*)[O:20][CH2:10]CC1(CCCC1)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_C-C *[B-:11](*)([CH2:10]C[C:20]1([CH2:21]CCC1)C)OO>>*[B:11](*)OO.C[C:20]1([CH2:10]C1)CCC[CH2-:21] 10,11=10,20;20,21=21
6063

---

[R5][B-:2]([R6])([C:1]([H:14])([H:15])[C:7]([H:16])([H:17])[C:8]1([C:12]([C:11]([C:10]([C:9]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[H:28])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '16\tsigma\t7\t2; 8\tsigma\t13\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH2:10]CC1(CCCC1)C)[O:20][OH:21]>>*[B:11](*)[O:20][CH2:10]CC1(CCCC1)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-C > σ^*_C-C *[B-:11](*)([CH2:10][CH:21]([H:20])[C:22]1(CCCC1)[CH3:23])OO>>*[B:11](*)OO.[H:20][CH2:10][CH:21]=[C:22]1CCCC1.[CH3-:23] 10,11=10,20;20,21=21,22;22,23=23
6063

---

[R5][B-:2]([R6])([C:1]([H:14])([H:15])[C:7]([H:16])([H:17])[C:8]1([C:12]([C:11]([C:10]([C:9]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[H:28])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '9\tsigma\t8\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH2:10]CC1(CCCC1)C)[O:20][OH:21]>>*[B:11](*)[O:20][CH2:10]CC1(CCCC1)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_C-C *[B-:11](*)([CH2:10]C[C:21]1(CCC[CH2:20]1)C)OO>>*[B:11](*)OO.C[C-:21]1CCC[CH2:20][CH2:10]C1 10,11=10,20;20,21=21
6063

---

[R5][B-:2]([R6])([C:1]([H:14])([H:15])[C:7]([H:16])([H:17])[C:8]1([C:12]([C:11]([C:10]([C:9]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[H:28])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '10\tsigma\t11\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH2:10]CC1(CCCC1)C)[O:20][OH:21]>>*[B:11](*)[O:20][CH2:10]CC1(CCCC1)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_C-C *[B-:11](*)([CH2:10]CC1(C[CH2:21][CH2:20]C1)C)OO>>*[B:11](*)OO.CC1(C[CH2:20][CH2:10]C1)C[CH2-:21] 10,11=10,20;20,21=21
6063

---

[R5][B-:2]([R6])([C:1]([H:14])([H:15])[C:7]([H:16])([H:17])[C:8]1([C:12]([C:11]([C:10]([C:9]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[H:28])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '22\tsigma\t11\t2; 10\tsigma\t20\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH2:10]CC1(CCCC1)C)[O:20][OH:21]>>*[B:11](*)[O:20][CH2:10]CC1(CCCC1)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-C > σ^*_C-H *[B-:11](*)([CH2:10]CC1(C[CH:21]([CH:22](C1)[H:23])[H:20])C)OO>>*[B:11](*)OO.[H-:23].[H:20][CH2:10]CC1(C[CH:21]=[CH:22]C1)C 10,11=10,20;20,21=21,22;22,23=23
6063

---

[R5][B-:2]([R6])([C:1]([H:14])([H:15])[C:7]([H:16])([H:17])[C:8]1([C:12]([C:11]([C:10]([C:9]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[H:28])[O:3][O:4][H:29].[R10005][B-:10002]([R10006])([C:10001]([H:10014])([H:10015])[C:10007]([H:10016])([H:10017])[C:10008]1([C:10012]([C:10011]([C:10010]([C:10009]1([H:10018])[H:10019])([H:10020])[H:10021])([H:10022])[H:10023])([H:10024])[H:10025])[C:10013]([H:10026])([H:10027])[H:10028])[O:10003][O:10004][H:10029]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '10002\tsigma\t10003\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH2:10]CC1(CCCC1)C)[O:20][OH:21].*[B-](*)(CCC1(CCCC1)C)OO>>*[B:11](*)[O:20][CH2:10]CC1(CCCC1)C.*[B-](*)(CCC1(CCCC1)C)OO.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_B-O *[B-:11](*)([CH2:10]CC1(CCCC1)C)OO.*[B-:20](*)(CCC1(CCCC1)C)[O:21]O>>*[B:11](*)OO.*[B-:20](*)([CH2:10]CC1(CCCC1)C)CCC2(CCCC2)C.O[O-:21] 10,11=10,20;20,21=21
6064

---

[R5][B-:2]([R6])([C:1]([H:14])([H:15])[C:7]([H:16])([H:17])[C:8]1([C:12]([C:11]([C:10]([C:9]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[H:28])[O:3][O:4][H:29].[R10005][B-:10002]([R10006])([C:10001]([H:10014])([H:10015])[C:10007]([H:10016])([H:10017])[C:10008]1([C:10012]([C:10011]([C:10010]([C:10009]1([H:10018])[H:10019])([H:10020])[H:10021])([H:10022])[H:10023])([H:10024])[H:10025])[C:10013]([H:10026])([H:10027])[H:10028])[O:10003][O:10004][H:10029]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '10001\tsigma\t10014\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH2:10]CC1(CCCC1)C)[O:20][OH:21].*[B-](*)(CCC1(CCCC1)C)OO>>*[B:11](*)[O:20][CH2:10]CC1(CCCC1)C.*[B-](*)(CCC1(CCCC1)C)OO.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_C-H *[B-:11](*)([CH2:10]CC1(CCCC1)C)OO.*[B-](*)([CH:20]([H:21])CC1(CCCC1)C)OO>>*[B:11](*)OO.*[B-](*)([CH:20]([CH2:10]CC1(CCCC1)C)CC2(CCCC2)C)OO.[H-:21] 10,11=10,20;20,21=21
6064

---

[R1][B:2]([R3])[O:5][C:6]([H:14])([H:15])[C:7]([H:16])([H:17])[C:8]1([C:12]([C:11]([C:10]([C:9]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[H:28].[H:29][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > p_B *[B:20](*)OCCC1(CCCC1)C.[OH-:10]>>*[B-:20](*)([OH:10])OCCC1(CCCC1)C 10=20
n_O > σ^*_C-O *B(*)[O:21][CH2:20]CC1(CCCC1)C.[OH-:10]>>*B(*)[O-:21].CC1(CCCC1)C[CH2:20][OH:10] 10=20;20,21=21
6066

---

[R1][B:2]([R3])[O:5][C:6]([H:14])([H:15])[C:7]([H:16])([H:17])[C:8]1([C:12]([C:11]([C:10]([C:9]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[H:28].[H:29][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('6\tsigma\t14\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)OCCC1(CCCC1)C.[OH-:10]>>*[B-:20](*)([OH:10])OCCC1(CCCC1)C 10=20
σ_C-H > p_B *[B:20](*)O[CH:10]([H:11])CC1(CCCC1)C.[OH-]>>*[B-:20]1([CH:10](O1)CC2(CCCC2)C)*.[H+:11].[OH-] 10,11=10,20
6066

---

[R1][B:2]([R3])[O:5][C:6]([H:14])([H:15])[C:7]([H:16])([H:17])[C:8]1([C:12]([C:11]([C:10]([C:9]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[H:28].[H:29][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('13\tsigma\t26\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)OCCC1(CCCC1)C.[OH-:10]>>*[B-:20](*)([OH:10])OCCC1(CCCC1)C 10=20
σ_C-H > p_B *[B:20](*)OCCC1(CCCC1)[CH2:10][H:11].[OH-]>>*[B-:20]1([CH2:10]C2(CCCC2)CCO1)*.[H+:11].[OH-] 10,11=10,20
6066

---

[R1][B-:2]([R4])([O:5][H:14])[O:3][C:6]([H:15])([H:16])[C:7]([H:17])([H:18])[C:8]1([C:12]([C:11]([C:10]([C:9]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29].[R10001][B-:10002]([R10004])([O:10005][H:10014])[O:10003][C:10006]([H:10015])([H:10016])[C:10007]([H:10017])([H:10018])[C:10008]1([C:10012]([C:10011]([C:10010]([C:10009]1([H:10019])[H:10020])([H:10021])[H:10022])([H:10023])[H:10024])([H:10025])[H:10026])[C:10013]([H:10027])([H:10028])[H:10029]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('10003\tsigma\t10002\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21]CCC1(CCCC1)C.*[B-](*)(O)OCCC1(CCCC1)C>>*[B:20](*)O.*[B-](*)(O)OCCC1(CCCC1)C.CC1(CCCC1)CC[O-:21] 20,21=21
σ_O-B > σ^*_B-O *[B-:20](*)(O)[O:21]CCC1(CCCC1)C.*[B-:11](*)(O)[O:10]CCC1(CCCC1)C>>*[B:11](*)O.*[B-:20](*)(O)[O:10]CCC1(CCCC1)C.CC1(CCCC1)CC[O-:21] 10,11=10,20;20,21=21
6071

---

[R1][B-:2]([R4])([O:5][H:14])[O:3][C:6]([H:15])([H:16])[C:7]([H:17])([H:18])[C:8]1([C:12]([C:11]([C:10]([C:9]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29].[R10001][B-:10002]([R10004])([O:10005][H:10014])[O:10003][C:10006]([H:10015])([H:10016])[C:10007]([H:10017])([H:10018])[C:10008]1([C:10012]([C:10011]([C:10010]([C:10009]1([H:10019])[H:10020])([H:10021])[H:10022])([H:10023])[H:10024])([H:10025])[H:10026])[C:10013]([H:10027])([H:10028])[H:10029]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('10003\tsigma\t10006\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21]CCC1(CCCC1)C.*[B-](*)(O)OCCC1(CCCC1)C>>*[B:20](*)O.*[B-](*)(O)OCCC1(CCCC1)C.CC1(CCCC1)CC[O-:21] 20,21=21
σ_O-C > σ^*_B-O *[B-:20](*)(O)[O:21]CCC1(CCCC1)C.*[B-](*)(O)[O:10][CH2:11]CC1(CCCC1)C>>*[B-:20](*)(O)[O:10][B-](*)(*)O.CC1(CCCC1)C[CH2+:11].CC1(CCCC1)CC[O-:21] 10,11=10,20;20,21=21
6071

---

[H:20][C:8]1([C:7]([C:6]([C:4]([C:9]1([H:22])[H:23])([C:3]([H:13])([H:14])[H:15])[C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[O-:2])([H:16])[H:17])([H:18])[H:19])[H:21].[H:1][O:5][H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '13\tsigma\t3\t2; 4\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].CC1(CCCC1)CC[O-:10]>>[H:20][O:10]CCC1(CCCC1)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22]1(CCCC1)[CH2:23]C[O-:10].O>>[H:20][O:10]C[CH2-:23].[CH2:21]=[C:22]1CCCC1.O 10=20;20,21=21,22;22,23=23
6072

---

[H:20][C:8]1([C:7]([C:6]([C:4]([C:9]1([H:22])[H:23])([C:3]([H:13])([H:14])[H:15])[C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[O-:2])([H:16])[H:17])([H:18])[H:19])[H:21].[H:1][O:5][H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH:21].CC1(CCCC1)CC[O-:10]>>[H:20][O:10]CCC1(CCCC1)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C:21]1(CCC[CH2:20]1)CC[O-:10].O>>C[C-:21]1CCC[CH2:20][O:10]CC1.O 10=20;20,21=21
6072

---

[H:20][C:8]1([C:7]([C:6]([C:4]([C:9]1([H:22])[H:23])([C:3]([H:13])([H:14])[H:15])[C:10]([H:24])([H:25])[C:11]([H:26])([H:27])[O-:2])([H:16])[H:17])([H:18])[H:19])[H:21].[H:1][O:5][H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tsigma\t8\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].CC1(CCCC1)CC[O-:10]>>[H:20][O:10]CCC1(CCCC1)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CC1(C[CH2:11][CH2:10]C1)CC[O-]>>[H:20][CH2:10]CC(C)(C[CH2+:11])CC[O-].[OH-:21] 10,11=10,20;20,21=21
6072

---

[H:3][B:1]([H:13])[H:14].[H:21][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:20])[H:19])[C:6](=[C:5]([C:2]([H:15])([H:16])[H:17])[C:12]([H:24])([H:25])[H:26])[H:18])[H:23])[H:22]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '5\tpi\t6\t2; 4\tpi\t11\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].C[C:20](=[CH:21]c1ccccc1)C>>[H:10][C:20](C)(C)[CH:21]([BH2:22])c1ccccc1 10,22=10,20;20,21=21,22
σ_H-B > π^*_C=C > π^*_C-C [H:10][BH2:11].C[C:20](=[CH:21][c:22]1[cH:23]cccc1)C>>[H:10][C:20](C)(C)[CH:21]=[c:22]=cc=cc=[cH-:23].[BH2+:11] 10,11=10,20;20,21=21,22;22,23=23
6075

---

[H:3][B:1]([H:13])[H:14].[H:21][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:20])[H:19])[C:6](=[C:5]([C:2]([H:15])([H:16])[H:17])[C:12]([H:24])([H:25])[H:26])[H:18])[H:23])[H:22]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '15\tsigma\t2\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].C[C:20](=[CH:21]c1ccccc1)C>>[H:10][C:20](C)(C)[CH:21]([BH2:22])c1ccccc1 10,22=10,20;20,21=21,22
σ_H-B > σ^*_H-C [H:10][BH2:11].[H:20][CH2:21]C(=Cc1ccccc1)C>>[H:10][H:20].[BH2+:11].CC(=Cc1ccccc1)[CH2-:21] 10,11=10,20;20,21=21
6075

---

[H:3][B:1]([H:13])[H:14].[H:21][c:9]1[c:10]([c:11]([c:4]([c:7]([c:8]1[H:20])[H:19])[C:6](=[C:5]([C:2]([H:15])([H:16])[H:17])[C:12]([H:24])([H:25])[H:26])[H:18])[H:23])[H:22]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('8\tpi\t7\t2', '5\tpi\t6\t2; 1\tp\tNone\t0')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].C[C:20](=[CH:21]c1ccccc1)C>>[H:10][C:20](C)(C)[CH:21]([BH2:22])c1ccccc1 10,22=10,20;20,21=21,22
π_C-C > π^*_C=C > p_B [BH3:22].C[C:20](=[CH:21]c1ccc[cH:10][cH:11]1)C>>[BH3-:22][CH:21]1c(=[cH+:11])ccc[cH:10][C:20]1(C)C 10,11=10,20;20,21=21,22
6075

---

[R1][B:2]([R4])[C@:5]([H:6])([c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:13]([H:22])([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '7\tpi\t12\t2')
n_O > p_B *[B:20](*)[C@H](c1ccccc1)C(C)C.O[O-:10]>>*[B-:20](*)([C@H](c1ccccc1)C(C)C)[O:10]O 10=20
n_O > π^*_C-C *B(*)[C@H]([c:20]1[cH:21]cccc1)C(C)C.O[O-:10]>>*B(*)[C@H]([c:20](=cc=cc=[cH-:21])[O:10]O)C(C)C 10=20;20,21=21
6078

---

[R1][B:2]([R4])[C@:5]([H:6])([c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:13]([H:22])([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > p_B *[B:20](*)[C@H](c1ccccc1)C(C)C.O[O-:10]>>*[B-:20](*)([C@H](c1ccccc1)C(C)C)[O:10]O 10=20
n_O > σ^*_C:C *B(*)[C@H](c1[cH:21][cH:20]ccc1)C(C)C.O[O-:10]>>*B(*)[C@H](c1[cH-:21][cH:20](ccc1)[O:10]O)C(C)C 10=20;20,21=21
6078

---

[R1][B:2]([R4])[C@:5]([H:6])([c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:13]([H:22])([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('29\tsigma\t16\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@H](c1ccccc1)C(C)C.O[O-:10]>>*[B-:20](*)([C@H](c1ccccc1)C(C)C)[O:10]O 10=20
σ_H-O > p_B *[B:20](*)[C@H](c1ccccc1)C(C)C.[H:10][O:11][O-]>>*[B-:20](*)([H:10])[C@H](c1ccccc1)C(C)C.[O-][O+:11] 10,11=10,20
6078

---

[R5][B-:2]([R6])([C@:1]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '13\tpi\t8\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@H:10](c1ccccc1)C(C)C)[O:20][OH:21]>>*[B:11](*)[O:20][C@H:10](c1ccccc1)C(C)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > π^*_C-C *[B-:11](*)([C@H:10]([c:21]1[cH:20]cccc1)C(C)C)OO>>*[B:11](*)OO.CC(C)[C@@H:10]1[cH:20]cccc[c-:21]1 10,11=10,20;20,21=21
6081

---

[R5][B-:2]([R6])([C@:1]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '11\tpi\t12\t2; 13\tpi\t8\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@H:10](c1ccccc1)C(C)C)[O:20][OH:21]>>*[B:11](*)[O:20][C@H:10](c1ccccc1)C(C)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > π^*_C-C > π^*_C-C *[B-:11](*)([C@H:10]([c:23]1[cH:22][cH:21][cH:20]cc1)C(C)C)OO>>*[B:11](*)OO.[cH:22]=[cH:21].CC(C)[C@@H:10]1[cH:20]cc[c-:23]1 10,11=10,20;20,21=21,22;22,23=23
6081

---

[R5][B-:2]([R6])([C@:1]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '4\tsigma\t29\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@H:10](c1ccccc1)C(C)C)[O:20][OH:21]>>*[B:11](*)[O:20][C@H:10](c1ccccc1)C(C)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_O-H *[B-:11](*)([C@H:10](c1ccccc1)C(C)C)O[O:20][H:21]>>*[B:11](*)O[O:20][C@H:10](c1ccccc1)C(C)C.[H-:21] 10,11=10,20;20,21=21
6081

---

[R5][B-:2]([R6])([C@:1]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '23\tsigma\t15\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@H:10](c1ccccc1)C(C)C)[O:20][OH:21]>>*[B:11](*)[O:20][C@H:10](c1ccccc1)C(C)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-C *[B-:11](*)([C@H:10](c1ccccc1)C(C)[CH2:21][H:20])OO>>*[B:11](*)OO.[H][C@:10]([H:20])(c1ccccc1)C(C)[CH2-:21] 10,11=10,20;20,21=21
6081

---

[R5][B-:2]([R6])([C@:1]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('9\tpi\t10\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@H:10](c1ccccc1)C(C)C)[O:20][OH:21]>>*[B:11](*)[O:20][C@H:10](c1ccccc1)C(C)C.[OH-:21] 10,11=10,20;20,21=21
π_C-C > σ^*_O-O *[B-](*)([C@H](c1ccc[cH:11][cH:10]1)C(C)C)[O:20][OH:21]>>*[B-]1([C@H](c([cH:10][O:20]1)c=cc=[cH+:11])C(C)C)*.[OH-:21] 10,11=10,20;20,21=21
6081

---

[R5][B-:2]([R6])([C@:1]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28])[O:3][O:4][H:29].[R10005][B-:10002]([R10006])([C@:10001]([H:10007])([c:10008]1[c:10013]([c:10012]([c:10011]([c:10010]([c:10009]1[H:10017])[H:10018])[H:10019])[H:10020])[H:10021])[C:10014]([H:10022])([C:10015]([H:10023])([H:10024])[H:10025])[C:10016]([H:10026])([H:10027])[H:10028])[O:10003][O:10004][H:10029]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '10022\tsigma\t10014\t2; 10001\tsigma\t10007\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@H:10](c1ccccc1)C(C)C)[O:20][OH:21].*[B-](*)([C@H](c1ccccc1)C(C)C)OO>>*[B:11](*)[O:20][C@H:10](c1ccccc1)C(C)C.*[B-](*)([C@H](c1ccccc1)C(C)C)OO.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-C > σ^*_C-H *[B-:11](*)([C@H:10](c1ccccc1)C(C)C)OO.*[B-](*)([C@:22]([H:23])(c1ccccc1)[C:21]([H:20])(C)C)OO>>*[B:11](*)OO.*[B-](*)([C@@:22](=[C:21](C)C)c1ccccc1)OO.[H-:23].[H][C@:10]([H:20])(c1ccccc1)C(C)C 10,11=10,20;20,21=21,22;22,23=23
6082

---

[R1][B:2]([R3])[O:5][C@:6]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28].[H:29][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '1\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@H](c1ccccc1)C(C)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@H](c1ccccc1)C(C)C 10=20
n_O > p *B([R20])O[C@H](c1ccccc1)C(C)C.[OH-:10]>>*B([R20][OH:10])O[C@H](c1ccccc1)C(C)C 10=20
6084

---

[R1][B:2]([R3])[O:5][C@:6]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28].[H:29][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > p_B *[B:20](*)O[C@H](c1ccccc1)C(C)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@H](c1ccccc1)C(C)C 10=20
n_O > σ^*_C-O *B(*)[O:21][C@H:20](c1ccccc1)C(C)C.[OH-:10]>>*B(*)[O-:21].CC(C)[C@H:20](c1ccccc1)[OH:10] 10=20;20,21=21
6084

---

[R1][B:2]([R3])[O:5][C@:6]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28].[H:29][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('11\tsigma\t19\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@H](c1ccccc1)C(C)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@H](c1ccccc1)C(C)C 10=20
σ_C-H > p_B *[B:20](*)O[C@H](c1cc[c:10](cc1)[H:11])C(C)C.[OH-]>>*[B-:20]1([c:10]2ccc(cc2)[C@@H](O1)C(C)C)*.[H+:11].[OH-] 10,11=10,20
6084

---

[R1][B:2]([R3])[O:5][C@:6]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28].[H:29][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('12\tpi\t11\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@H](c1ccccc1)C(C)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@H](c1ccccc1)C(C)C 10=20
π_C-C > p_B *[B:20](*)O[C@H](c1c[cH:10][cH:11]cc1)C(C)C.[OH-]>>*[B-:20]1([cH:10]cc(=cc=[cH+:11])[C@@H](O1)C(C)C)*.[OH-] 10,11=10,20
6084

---

[R1][B:2]([R3])[O:5][C@:6]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28].[H:29][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('18\tsigma\t10\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@H](c1ccccc1)C(C)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@H](c1ccccc1)C(C)C 10=20
σ_H-C > p_B *[B:20](*)O[C@H](c1ccc[c:11](c1)[H:10])C(C)C.[OH-]>>*[B-:20](*)([H:10])O[C@H](c1ccc[c+:11]c1)C(C)C.[OH-] 10,11=10,20
6084

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@:6]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:18])[H:19])[H:20])[H:21])[H:22])[C:14]([H:23])([C:15]([H:24])([H:25])[H:26])[C:16]([H:27])([H:28])[H:29]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '6\tsigma\t14\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](c1ccccc1)C(C)C>>*[B:20](*)O.CC(C)[C@@H](c1ccccc1)[O-:21] 20,21=21
σ_B-O > σ^*_C-C *[B-:10](*)(O)[O:11][C@H:20](c1ccccc1)[CH:21](C)C>>*[B-:10](*)([C@H:20](c1ccccc1)[O+:11])O.C[CH-:21]C 10,11=10,20;20,21=21
6087

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@:6]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:18])[H:19])[H:20])[H:21])[H:22])[C:14]([H:23])([C:15]([H:24])([H:25])[H:26])[C:16]([H:27])([H:28])[H:29]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '9\tpi\t10\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](c1ccccc1)C(C)C>>*[B:20](*)O.CC(C)[C@@H](c1ccccc1)[O-:21] 20,21=21
σ_B-O > π^*_C-C *[B-:10](*)(O)[O:11][C@H](c1ccc[cH:21][cH:20]1)C(C)C>>*[B-:10](*)([cH:20]=c(c=cc=[cH-:21])[C@H](C(C)C)[O+:11])O 10,11=10,20;20,21=21
6087

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@:6]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:18])[H:19])[H:20])[H:21])[H:22])[C:14]([H:23])([C:15]([H:24])([H:25])[H:26])[C:16]([H:27])([H:28])[H:29]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '24\tsigma\t15\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](c1ccccc1)C(C)C>>*[B:20](*)O.CC(C)[C@@H](c1ccccc1)[O-:21] 20,21=21
σ_B-O > σ^*_H-C *[B-:10](*)(O)[O:11][C@H](c1ccccc1)C(C)[CH2:21][H:20]>>*[B-:10](*)([H:20])O.CC([CH2-:21])[C@@H](c1ccccc1)[O+:11] 10,11=10,20;20,21=21
6087

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@:6]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:18])[H:19])[H:20])[H:21])[H:22])[C:14]([H:23])([C:15]([H:24])([H:25])[H:26])[C:16]([H:27])([H:28])[H:29]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('8\tsigma\t9\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](c1ccccc1)C(C)C>>*[B:20](*)O.CC(C)[C@@H](c1ccccc1)[O-:21] 20,21=21
σ_C:C > σ^*_B-O *[B-:20](*)(O)[O:21][C@H]([c:10]1cccc[cH:11]1)C(C)C>>*[B-:20](*)([c:10]1(cccc[cH+:11]1)[C@H](C(C)C)[O-:21])O 10,11=10,20;20,21=21
6087

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@:6]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:18])[H:19])[H:20])[H:21])[H:22])[C:14]([H:23])([C:15]([H:24])([H:25])[H:26])[C:16]([H:27])([H:28])[H:29]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('9\tpi\t10\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](c1ccccc1)C(C)C>>*[B:20](*)O.CC(C)[C@@H](c1ccccc1)[O-:21] 20,21=21
π_C-C > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](c1ccc[cH:11][cH:10]1)C(C)C>>*[B-:20](*)([cH:10]=c(c=cc=[cH+:11])[C@H](C(C)C)[O-:21])O 10,11=10,20;20,21=21
6087

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@:6]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:18])[H:19])[H:20])[H:21])[H:22])[C:14]([H:23])([C:15]([H:24])([H:25])[H:26])[C:16]([H:27])([H:28])[H:29]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('12\tpi\t11\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](c1ccccc1)C(C)C>>*[B:20](*)O.CC(C)[C@@H](c1ccccc1)[O-:21] 20,21=21
π_C-C > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](c1c[cH:10][cH:11]cc1)C(C)C>>*[B-:20](*)([cH:10]=cc(=cc=[cH+:11])[C@H](C(C)C)[O-:21])O 10,11=10,20;20,21=21
6087

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C@:7]([H:8])([C:4]([H:19])([C:3]([H:16])([H:17])[H:18])[C:6]([H:20])([H:21])[H:22])[O-:2])[H:27])[H:26].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tpi\t14\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](c1ccccc1)C(C)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C CC(C)[C@@H]([c:20]1[cH:21]cccc1)[O-:10].O>>[cH-:21]=cc=cc=[c:20]1[C@@H]([O:10]1)C(C)C.O 10=20;20,21=21
6090

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C@:7]([H:8])([C:4]([H:19])([C:3]([H:16])([H:17])[H:18])[C:6]([H:20])([H:21])[H:22])[O-:2])[H:27])[H:26].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](c1ccccc1)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C:C CC(C)[C@@H](c1cc[cH:20][cH:21]c1)[O-:10].O>>CC(C)[C@H]1c2c[cH-:21][cH:20](cc2)[O:10]1.O 10=20;20,21=21
6090

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C@:7]([H:8])([C:4]([H:19])([C:3]([H:16])([H:17])[H:18])[C:6]([H:20])([H:21])[H:22])[O-:2])[H:27])[H:26].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '12\tpi\t13\t2; 14\tpi\t9\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](c1ccccc1)C(C)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC(C)[C@@H]([c:23]1[cH:22][cH:21][cH:20]cc1)[O-:10].O>>[cH:21]=[cH:22].CC(C)[C@H]1[c-:23]cc[cH:20][O:10]1.O 10=20;20,21=21,22;22,23=23
6090

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C@:7]([H:8])([C:4]([H:19])([C:3]([H:16])([H:17])[H:18])[C:6]([H:20])([H:21])[H:22])[O-:2])[H:27])[H:26].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '25\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](c1ccccc1)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1)[C@H](C(C)C)[O-:10].O>>[H:20][O:10][C@H](c1cc[c-:21]cc1)C(C)C.O 10=20;20,21=21
6090

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C@:7]([H:8])([C:4]([H:19])([C:3]([H:16])([H:17])[H:18])[C:6]([H:20])([H:21])[H:22])[O-:2])[H:27])[H:26].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tsigma\t7\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](c1ccccc1)C(C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[CH:10](C)[C@@H:11](c1ccccc1)[O-]>>[H:20][CH:10](C)C.c1ccc(cc1)[C@@H+:11][O-].[OH-:21] 10,11=10,20;20,21=21
6090

---

[R1][B:2]([R4])[C@@:5]([H:6])([c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:13]([H:22])([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '7\tpi\t12\t2')
n_O > p_B *[B:20](*)[C@@H](c1ccccc1)C(C)C.O[O-:10]>>*[B-:20](*)([C@@H](c1ccccc1)C(C)C)[O:10]O 10=20
n_O > π^*_C-C *B(*)[C@@H]([c:20]1[cH:21]cccc1)C(C)C.O[O-:10]>>*B(*)[C@@H]([c:20](=cc=cc=[cH-:21])[O:10]O)C(C)C 10=20;20,21=21
6093

---

[R1][B:2]([R4])[C@@:5]([H:6])([c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:13]([H:22])([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '11\tpi\t10\t2')
n_O > p_B *[B:20](*)[C@@H](c1ccccc1)C(C)C.O[O-:10]>>*[B-:20](*)([C@@H](c1ccccc1)C(C)C)[O:10]O 10=20
n_O > π^*_C-C *B(*)[C@@H](c1c[cH:20][cH:21]cc1)C(C)C.O[O-:10]>>*B(*)[C@@H](c(=cc=[cH-:21])c=[cH:20][O:10]O)C(C)C 10=20;20,21=21
6093

---

[R1][B:2]([R4])[C@@:5]([H:6])([c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:13]([H:22])([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '23\tsigma\t14\t2; 13\tsigma\t22\t2')
n_O > p_B *[B:20](*)[C@@H](c1ccccc1)C(C)C.O[O-:10]>>*[B-:20](*)([C@@H](c1ccccc1)C(C)C)[O:10]O 10=20
n_O > σ^*_H-C > σ^*_C-H *B(*)[C@@H](c1ccccc1)[C:22]([H:23])(C)[CH2:21][H:20].O[O-:10]>>*B(*)[C@@H](c1ccccc1)[C:22](=[CH2:21])C.[H-:23].[H:20][O:10]O 10=20;20,21=21,22;22,23=23
6093

---

[R1][B:2]([R4])[C@@:5]([H:6])([c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:13]([H:22])([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '19\tsigma\t10\t2')
n_O > p_B *[B:20](*)[C@@H](c1ccccc1)C(C)C.O[O-:10]>>*[B-:20](*)([C@@H](c1ccccc1)C(C)C)[O:10]O 10=20
n_O > σ^*_H-C *B(*)[C@@H](c1cc[c:21](cc1)[H:20])C(C)C.O[O-:10]>>*B(*)[C@@H](c1cc[c-:21]cc1)C(C)C.[H:20][O:10]O 10=20;20,21=21
6093

---

[R1][B:2]([R4])[C@@:5]([H:6])([c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:13]([H:22])([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('10\tpi\t11\t2; 12\tpi\t7\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@@H](c1ccccc1)C(C)C.O[O-:10]>>*[B-:20](*)([C@@H](c1ccccc1)C(C)C)[O:10]O 10=20
π_C-C > π_C-C > p_B *[B:20](*)[C@@H]([c:13]1[cH:12][cH:11][cH:10]cc1)C(C)C.O[O-]>>*[B-:20]1([cH:10]cc[c+:13][C@H]1C(C)C)*.[cH:12]=[cH:11].O[O-] 10,11=10,20;12,13=11,12
6093

---

[R1][B:2]([R4])[C@@:5]([H:6])([c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:13]([H:22])([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('13\tsigma\t5\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@@H](c1ccccc1)C(C)C.O[O-:10]>>*[B-:20](*)([C@@H](c1ccccc1)C(C)C)[O:10]O 10=20
σ_C-C > p_B *[B:20](*)[C@@H:11](c1ccccc1)[CH:10](C)C.O[O-]>>*[B-:20](*)([C@H+:11]c1ccccc1)[CH:10](C)C.O[O-] 10,11=10,20
6093

---

[R1][B:2]([R4])[C@@:5]([H:6])([c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:13]([H:22])([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('16\tsigma\t29\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@@H](c1ccccc1)C(C)C.O[O-:10]>>*[B-:20](*)([C@@H](c1ccccc1)C(C)C)[O:10]O 10=20
σ_O-H > p_B *[B:20](*)[C@@H](c1ccccc1)C(C)C.[H:11][O:10][O-]>>*[B-:20](*)([C@@H](c1ccccc1)C(C)C)[O:10][O-].[H+:11] 10,11=10,20
6093

---

[R5][B-:2]([R6])([C@@:1]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '20\tsigma\t12\t2; 13\tpi\t8\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10](c1ccccc1)C(C)C)[O:20][OH:21]>>*[B:11](*)[O:20][C@@H:10](c1ccccc1)C(C)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-C > π^*_C-C *[B-:11](*)([C@@H:10]([c:23]1ccc[c:21]([cH:22]1)[H:20])C(C)C)OO>>*[B:11](*)OO.[H][C@@:10]([H:20])([c-:23]=cc=c[c:21]=[cH:22])C(C)C 10,11=10,20;20,21=21,22;22,23=23
6096

---

[R5][B-:2]([R6])([C@@:1]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('8\tpi\t13\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10](c1ccccc1)C(C)C)[O:20][OH:21]>>*[B:11](*)[O:20][C@@H:10](c1ccccc1)C(C)C.[OH-:21] 10,11=10,20;20,21=21
π_C-C > σ^*_O-O *[B-](*)([C@@H]([c:10]1[cH:11]cccc1)C(C)C)[O:20][OH:21]>>*[B-]1([C@@H]([c:10](=cc=cc=[cH+:11])[O:20]1)C(C)C)*.[OH-:21] 10,11=10,20;20,21=21
6096

---

[R5][B-:2]([R6])([C@@:1]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('11\tsigma\t10\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10](c1ccccc1)C(C)C)[O:20][OH:21]>>*[B:11](*)[O:20][C@@H:10](c1ccccc1)C(C)C.[OH-:21] 10,11=10,20;20,21=21
σ_C:C > σ^*_O-O *[B-](*)([C@@H](c1cc[cH:10][cH:11]c1)C(C)C)[O:20][OH:21]>>*[B-]1([C@@H](c2cc[cH:10]([cH+:11]c2)[O:20]1)C(C)C)*.[OH-:21] 10,11=10,20;20,21=21
6096

---

[R5][B-:2]([R6])([C@@:1]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('15\tsigma\t23\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10](c1ccccc1)C(C)C)[O:20][OH:21]>>*[B:11](*)[O:20][C@@H:10](c1ccccc1)C(C)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-H > σ^*_O-O *[B-](*)([C@@H](c1ccccc1)C(C)[CH2:10][H:11])[O:20][OH:21]>>*[B-]1([C@H](C([CH2:10][O:20]1)C)c2ccccc2)*.[H+:11].[OH-:21] 10,11=10,20;20,21=21
6096

---

[R5][B-:2]([R6])([C@@:1]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('18\tsigma\t10\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10](c1ccccc1)C(C)C)[O:20][OH:21]>>*[B:11](*)[O:20][C@@H:10](c1ccccc1)C(C)C.[OH-:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_O-O *[B-](*)([C@@H](c1ccc[c:11](c1)[H:10])C(C)C)[O:20][OH:21]>>*[B-](*)([C@@H](c1ccc[c+:11]c1)C(C)C)[O:20][H:10].[OH-:21] 10,11=10,20;20,21=21
6096

---

[R1][B:2]([R3])[O:5][C@@:6]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28].[H:29][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '8\tpi\t13\t2; 12\tpi\t11\t2')
n_O > p_B *[B:20](*)O[C@@H](c1ccccc1)C(C)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H](c1ccccc1)C(C)C 10=20
n_O > π^*_C-C > π^*_C-C *B(*)O[C@@H]([c:20]1[cH:21][cH:22][cH:23]cc1)C(C)C.[OH-:10]>>*B(*)O[C@@H]([c:20](=cc=[cH-:23])[OH:10])C(C)C.[cH:21]=[cH:22] 10=20;20,21=21,22;22,23=23
6099

---

[R1][B:2]([R3])[O:5][C@@:6]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28].[H:29][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '14\tsigma\t6\t2')
n_O > p_B *[B:20](*)O[C@@H](c1ccccc1)C(C)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H](c1ccccc1)C(C)C 10=20
n_O > σ^*_C-C *B(*)O[C@@H:21](c1ccccc1)[CH:20](C)C.[OH-:10]>>*B(*)O[C@H-:21]c1ccccc1.C[CH:20](C)[OH:10] 10=20;20,21=21
6099

---

[R1][B:2]([R3])[O:5][C@@:6]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28].[H:29][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '26\tsigma\t16\t2; 14\tsigma\t15\t2')
n_O > p_B *[B:20](*)O[C@@H](c1ccccc1)C(C)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H](c1ccccc1)C(C)C 10=20
n_O > σ^*_H-C > σ^*_C-C *B(*)O[C@@H](c1ccccc1)[CH:22]([CH3:23])[CH2:21][H:20].[OH-:10]>>*B(*)O[C@H]([CH:22]=[CH2:21])c1ccccc1.[H:20][OH:10].[CH3-:23] 10=20;20,21=21,22;22,23=23
6099

---

[R1][B:2]([R3])[O:5][C@@:6]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28].[H:29][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('9\tsigma\t17\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@@H](c1ccccc1)C(C)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H](c1ccccc1)C(C)C 10=20
σ_C-H > p_B *[B:20](*)O[C@@H](c1cccc[c:10]1[H:11])C(C)C.[OH-]>>*[B-:20]1([c:10]2ccccc2[C@H](O1)C(C)C)*.[H+:11].[OH-] 10,11=10,20
6099

---

[R1][B:2]([R3])[O:5][C@@:6]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:17])[H:18])[H:19])[H:20])[H:21])[C:14]([H:22])([C:15]([H:23])([H:24])[H:25])[C:16]([H:26])([H:27])[H:28].[H:29][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('10\tpi\t9\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@@H](c1ccccc1)C(C)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H](c1ccccc1)C(C)C 10=20
π_C-C > p_B *[B:20](*)O[C@@H](c1ccc[cH:10][cH:11]1)C(C)C.[OH-]>>*[B-:20]1([cH:10]cccc(=[cH+:11])[C@H](O1)C(C)C)*.[OH-] 10,11=10,20
6099

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@@:6]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:18])[H:19])[H:20])[H:21])[H:22])[C:14]([H:23])([C:15]([H:24])([H:25])[H:26])[C:16]([H:27])([H:28])[H:29]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '22\tsigma\t13\t2; 8\tsigma\t9\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](c1ccccc1)C(C)C>>*[B:20](*)O.CC(C)[C@H](c1ccccc1)[O-:21] 20,21=21
σ_B-O > σ^*_H-C > σ^*_C:C *[B-:10](*)(O)[O:11][C@@H]([c:22]1[cH:23]ccc[c:21]1[H:20])C(C)C>>*[B-:10](*)([H:20])O.CC(C)[C@H]([c:22]1[cH-:23]ccc[c:21]1)[O+:11] 10,11=10,20;20,21=21,22;22,23=23
6102

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@@:6]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:18])[H:19])[H:20])[H:21])[H:22])[C:14]([H:23])([C:15]([H:24])([H:25])[H:26])[C:16]([H:27])([H:28])[H:29]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('9\tsigma\t8\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](c1ccccc1)C(C)C>>*[B:20](*)O.CC(C)[C@H](c1ccccc1)[O-:21] 20,21=21
σ_C:C > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H]([c:11]1cccc[cH:10]1)C(C)C>>*[B-:20](*)([cH:10]1cccc[c+:11]1[C@@H](C(C)C)[O-:21])O 10,11=10,20;20,21=21
6102

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@@:6]([H:7])([c:8]1[c:13]([c:12]([c:11]([c:10]([c:9]1[H:18])[H:19])[H:20])[H:21])[H:22])[C:14]([H:23])([C:15]([H:24])([H:25])[H:26])[C:16]([H:27])([H:28])[H:29]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('8\tpi\t13\t2; 12\tsigma\t21\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](c1ccccc1)C(C)C>>*[B:20](*)O.CC(C)[C@H](c1ccccc1)[O-:21] 20,21=21
σ_C-H > π_C-C > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H]([c:10]1ccc[c:12]([cH:11]1)[H:13])C(C)C>>*[B-:20](*)([c:10](=cc=c[c:12]=[cH:11])[C@@H](C(C)C)[O-:21])O.[H+:13] 10,11=10,20;12,13=11,12;20,21=21
6102

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C@@:7]([H:8])([C:4]([H:19])([C:3]([H:16])([H:17])[H:18])[C:6]([H:20])([H:21])[H:22])[O-:2])[H:27])[H:26].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '5\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@@H](c1ccccc1)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH:20].CC(C)[C@H](c1ccccc1)[O-:10]>>[H-:21].CC(C)[C@H](c1ccccc1)[O:10][OH:20] 10=20;20,21=21
6105

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C@@:7]([H:8])([C:4]([H:19])([C:3]([H:16])([H:17])[H:18])[C:6]([H:20])([H:21])[H:22])[O-:2])[H:27])[H:26].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@@H](c1ccccc1)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(C)[C@H](c1ccccc1)[O-:10].O>>[H-:21].CC1[CH2:20][O:10][C@H]1c2ccccc2.O 10=20;20,21=21
6105

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C@@:7]([H:8])([C:4]([H:19])([C:3]([H:16])([H:17])[H:18])[C:6]([H:20])([H:21])[H:22])[O-:2])[H:27])[H:26].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '14\tpi\t9\t2; 10\tpi\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@@H](c1ccccc1)C(C)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC(C)[C@H]([c:21]1[cH:20]cc[cH:23][cH:22]1)[O-:10].O>>[cH-:23]=cc=[cH:20][O:10][C@@H]([c:21]=[cH:22])C(C)C.O 10=20;20,21=21,22;22,23=23
6105

---

[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C@@:7]([H:8])([C:4]([H:19])([C:3]([H:16])([H:17])[H:18])[C:6]([H:20])([H:21])[H:22])[O-:2])[H:27])[H:26].[H:10001][O:10005][H:10015].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)[C@H](c1ccccc1)[O-:10].O>>[H:20][O:10][C@@H](c1ccccc1)C(C)C.O.[OH-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH:11].[H:20][OH:21].CC(C)[C@H](c1ccccc1)[O-]>>[H:10][H:20].CC(C)[C@H](c1ccccc1)[O-].[OH-:21].[OH+:11] 10,11=10,20;20,21=21
6107

---

[H:3][B:1]([H:9])[H:10].[H:15]/[C:7](=[C:4](/[H:14])\[C:2]([H:11])([H:12])[H:13])/[C:6](=[C:5](\[H:17])/[C:8]([H:18])([H:19])[H:20])/[H:16]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('4\tpi\t7\t2', '5\tpi\t6\t2; 1\tp\tNone\t0')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].C/C=C/[CH:21]=[CH:20]/C>>[H:10][CH:20](C)[CH:21]([BH2:22])/C=C/C 10,22=10,20;20,21=21,22
π_C=C > π^*_C=C > p_B [BH3:22].C/[CH:10]=[CH:11]/[CH:21]=[CH:20]/C>>[BH3-:22][CH:21]1[CH+:11][CH:10]([CH:20]1C)C 10,11=10,20;20,21=21,22
6108

---

[H:3][B:1]([H:9])[H:10].[H:10015]/[C:10007](=[C:10004](/[H:10014])\[C:10002]([H:10011])([H:10012])[H:10013])/[C:10006](=[C:10005](\[H:10017])/[C:10008]([H:10018])([H:10019])[H:10020])/[H:10016].[H:15]/[C:7](=[C:4](/[H:14])\[C:2]([H:11])([H:12])[H:13])/[C:6](=[C:5](\[H:17])/[C:8]([H:18])([H:19])[H:20])/[H:16]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('10005\tsigma\t10017\t2', '5\tpi\t6\t2; 1\tp\tNone\t0')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].C/C=C/C=C/C.C/C=C/[CH:21]=[CH:20]/C>>[H:10][CH:20](C)[CH:21]([BH2:22])/C=C/C.C/C=C/C=C/C 10,22=10,20;20,21=21,22
σ_C-H > π^*_C=C > p_B [H:11]\[C:10](=C/C=C/C)\C.[BH3:22].C/C=C/[CH:21]=[CH:20]/C>>[H+:11].[BH3-:22][CH:21](/C=C/C)[CH:20](C)/[C:10](=C\C=C\C)/C 10,11=10,20;20,21=21,22
6110

---

[H:3][B:1]([H:9])[H:10].[H:10015]/[C:10007](=[C:10004](/[H:10014])\[C:10002]([H:10011])([H:10012])[H:10013])/[C:10006](=[C:10005](\[H:10017])/[C:10008]([H:10018])([H:10019])[H:10020])/[H:10016].[H:15]/[C:7](=[C:4](/[H:14])\[C:2]([H:11])([H:12])[H:13])/[C:6](=[C:5](\[H:17])/[C:8]([H:18])([H:19])[H:20])/[H:16]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('10005\tsigma\t10008\t2', '5\tpi\t6\t2; 1\tp\tNone\t0')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].C/C=C/C=C/C.C/C=C/[CH:21]=[CH:20]/C>>[H:10][CH:20](C)[CH:21]([BH2:22])/C=C/C.C/C=C/C=C/C 10,22=10,20;20,21=21,22
σ_C-C > π^*_C=C > p_B [BH3:22].C/C=C/C=[CH:10]/[CH3:11].C/C=C/[CH:21]=[CH:20]/C>>[BH3-:22][CH:21](/C=C/C)[CH:20](C)/[CH:10]=C/C=C/C.[CH3+:11] 10,11=10,20;20,21=21,22
6110

---

[H:3][B:1]([H:9])[H:10].[H:15]/[C:7](=[C:4](/[H:14])\[C:2]([H:11])([H:12])[H:13])/[C:6](=[C:5](\[H:17])/[C:8]([H:18])([H:19])[H:20])/[H:16]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '5\tpi\t6\t2; 7\tsigma\t15\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].C/C=C/[CH:21]=[CH:20]/C>>[H:10][CH:20](C)[CH:21]([BH2:22])/C=C/C 10,22=10,20;20,21=21,22
σ_H-B > π^*_C=C > σ^*_C-H [H:10][BH2:11].[H:23]/[C:22](=C\C)/[CH:21]=[CH:20]/C>>[H-:23].[H:10][CH:20](C)[CH:21]=[C:22]=CC.[BH2+:11] 10,11=10,20;20,21=21,22;22,23=23
6113

---

[H:3][B:1]([H:9])[H:10].[H:15]/[C:7](=[C:4](/[H:14])\[C:2]([H:11])([H:12])[H:13])/[C:6](=[C:5](\[H:17])/[C:8]([H:18])([H:19])[H:20])/[H:16]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '16\tsigma\t6\t2; 7\tsigma\t15\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].C/C=C/[CH:21]=[CH:20]/C>>[H:10][CH:20](C)[CH:21]([BH2:22])/C=C/C 10,22=10,20;20,21=21,22
σ_H-B > σ^*_H-C > σ^*_C-H [H:10][BH2:11].[H:23]/[C:22](=C\C)/[C:21](=C/C)/[H:20]>>[H-:23].[H:10][H:20].[BH2+:11].CC=[C:22]=[C:21]=CC 10,11=10,20;20,21=21,22;22,23=23
6113

---

[R1][B:2]([R4])[C@@:5]([H:6])(/[C:9](=[C:10](\[H:19])/[C:11]([H:20])([H:21])[H:22])/[H:18])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:23][O:12][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '2\tsigma\t5\t2')
n_O > p_B *[B:20](*)[C@H](CC)/C=C/C.O[O-:10]>>*[B-:20](*)([C@H](CC)/C=C/C)[O:10]O 10=20
n_O > σ^*_B-C *[B:20](*)[C@H:21](CC)/C=C/C.O[O-:10]>>*[B:20](*)[O:10]O.CC[C@@H-:21]/C=C/C 10=20;20,21=21
6118

---

[R1][B:2]([R4])[C@@:5]([H:6])(/[C:9](=[C:10](\[H:19])/[C:11]([H:20])([H:21])[H:22])/[H:18])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:23][O:12][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '10\tpi\t9\t2')
n_O > p_B *[B:20](*)[C@H](CC)/C=C/C.O[O-:10]>>*[B-:20](*)([C@H](CC)/C=C/C)[O:10]O 10=20
n_O > π^*_C=C *B(*)[C@H](CC)/[CH:21]=[CH:20]/C.O[O-:10]>>*B(*)[C@H](CC)[CH-:21][CH:20](C)[O:10]O 10=20;20,21=21
6118

---

[R1][B:2]([R4])[C@@:5]([H:6])(/[C:9](=[C:10](\[H:19])/[C:11]([H:20])([H:21])[H:22])/[H:18])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:23][O:12][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '18\tsigma\t9\t2')
n_O > p_B *[B:20](*)[C@H](CC)/C=C/C.O[O-:10]>>*[B-:20](*)([C@H](CC)/C=C/C)[O:10]O 10=20
n_O > σ^*_H-C *B(*)[C@H](CC)/[C:21](=C/C)/[H:20].O[O-:10]>>*B(*)[C@H](CC)/[C-:21]=C/C.[H:20][O:10]O 10=20;20,21=21
6118

---

[R1][B:2]([R4])[C@@:5]([H:6])(/[C:9](=[C:10](\[H:19])/[C:11]([H:20])([H:21])[H:22])/[H:18])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:23][O:12][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('10\tpi\t9\t2; 5\tsigma\t6\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@H](CC)/C=C/C.O[O-:10]>>*[B-:20](*)([C@H](CC)/C=C/C)[O:10]O 10=20
σ_C-H > π_C=C > p_B *[B:20](*)[C@:12]([H:13])(CC)/[CH:11]=[CH:10]/C.O[O-]>>*[B-:20]1([CH:10]([CH:11]=[C@:12]1CC)C)*.[H+:13].O[O-] 10,11=10,20;12,13=11,12
6118

---

[R5][B-:2]([R6])([C@@:1]([H:7])(/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[H:17])[O:3][O:4][H:23]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '15\tsigma\t9\t2; 8\tsigma\t13\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@H:10](CC)/C=C/C)[O:20][OH:21]>>*[B:11](*)[O:20][C@H:10](CC)/C=C/C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-C > σ^*_C-H *[B-:11](*)([C@@H:10](/C=C/C)[CH:22]([H:23])[CH2:21][H:20])OO>>*[B:11](*)OO.[H-:23].[H][C@:10]([H:20])([CH:22]=[CH2:21])/C=C/C 10,11=10,20;20,21=21,22;22,23=23
6121

---

[R5][B-:2]([R6])([C@@:1]([H:7])(/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[H:17])[O:3][O:4][H:23]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '11\tsigma\t12\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@H:10](CC)/C=C/C)[O:20][OH:21]>>*[B:11](*)[O:20][C@H:10](CC)/C=C/C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_C-C *[B-:11](*)([C@H:10](CC)/C=[CH:20]/[CH3:21])OO>>*[B:11](*)OO.[CH3-:21].CC[C@@H:10]1C=[CH:20]1 10,11=10,20;20,21=21
6121

---

[R5][B-:2]([R6])([C@@:1]([H:7])(/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[H:17])[O:3][O:4][H:23]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('18\tsigma\t10\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@H:10](CC)/C=C/C)[O:20][OH:21]>>*[B:11](*)[O:20][C@H:10](CC)/C=C/C.[OH-:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_O-O *[B-](*)([C@H](CC)/[C:11](=C/C)/[H:10])[O:20][OH:21]>>*[B-](*)([C@H](CC)/[C+:11]=C/C)[O:20][H:10].[OH-:21] 10,11=10,20;20,21=21
6121

---

[R5][B-:2]([R6])([C@@:1]([H:7])(/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[H:17])[O:3][O:4][H:23].[R10005][B-:10002]([R10006])([C@@:10001]([H:10007])(/[C:10010](=[C:10011](\[H:10019])/[C:10012]([H:10020])([H:10021])[H:10022])/[H:10018])[C:10008]([H:10013])([H:10014])[C:10009]([H:10015])([H:10016])[H:10017])[O:10003][O:10004][H:10023]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '10002\tsigma\t10001\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@H:10](CC)/C=C/C)[O:20][OH:21].*[B-](*)([C@H](CC)/C=C/C)OO>>*[B:11](*)[O:20][C@H:10](CC)/C=C/C.*[B-](*)([C@H](CC)/C=C/C)OO.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_B-C *[B-:11](*)([C@H:10](CC)/C=C/C)OO.*[B-:20](*)([C@H:21](CC)/C=C/C)OO>>*[B:11](*)OO.*[B-:20](*)([C@H:10](CC)/C=C/C)OO.CC[C@@H-:21]/C=C/C 10,11=10,20;20,21=21
6122

---

[R1][B:2]([R3])[O:5][C@@:6]([H:7])(/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[H:17].[H:23][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '7\tsigma\t6\t2; 5\tsigma\t2\t2')
n_O > p_B *[B:20](*)O[C@H](CC)/C=C/C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@H](CC)/C=C/C 10=20
n_O > σ^*_H-C > σ^*_O-B *[B:23](*)[O:22][C@:21]([H:20])(CC)/C=C/C.[OH-:10]>>*[B-:23]*.[H:20][OH:10].CC[C@@:21](=[O:22])/C=C/C 10=20;20,21=21,22;22,23=23
6124

---

[R1][B:2]([R3])[O:5][C@@:6]([H:7])(/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[H:17].[H:23][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > p_B *[B:20](*)O[C@H](CC)/C=C/C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@H](CC)/C=C/C 10=20
n_O > σ^*_C-C *B(*)O[C@H]([CH2:20][CH3:21])/C=C/C.[OH-:10]>>*B(*)O[C@H]([CH2:20][OH:10])/C=C/C.[CH3-:21] 10=20;20,21=21
6124

---

[R1][B:2]([R3])[O:5][C@@:6]([H:7])(/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[H:17].[H:23][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '9\tsigma\t15\t2')
n_O > p_B *[B:20](*)O[C@H](CC)/C=C/C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@H](CC)/C=C/C 10=20
n_O > σ^*_C-H *B(*)O[C@H](C[CH2:20][H:21])/C=C/C.[OH-:10]>>*B(*)O[C@H](C[CH2:20][OH:10])/C=C/C.[H-:21] 10=20;20,21=21
6124

---

[R1][B:2]([R3])[O:5][C@@:6]([H:7])(/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[H:17].[H:23][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('6\tsigma\t5\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@H](CC)/C=C/C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@H](CC)/C=C/C 10=20
σ_C-O > p_B *[B:20](*)[O:11][C@H:10](CC)/C=C/C.[OH-]>>*[B-:20](*)([C@H:10](CC)/C=C/C)[O+:11].[OH-] 10,11=10,20
6124

---

[R1][B-:2]([R4])([O:5][H:13])[O:3][C@@:6]([H:7])(/[C:10](=[C:11](\[H:20])/[C:12]([H:21])([H:22])[H:23])/[H:19])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[H:18]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '1\tp\tNone\t0')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](CC)/C=C/C>>*[B:20](*)O.CC[C@H](/C=C/C)[O-:21] 20,21=21
σ_B-O > p *[B-:10]([R20])(O)[O:11][C@H](CC)/C=C/C>>*[B-:10](=[R20])O.CC[C@H](/C=C/C)[O+:11] 10,11=10,20
6127

---

[R1][B-:2]([R4])([O:5][H:13])[O:3][C@@:6]([H:7])(/[C:10](=[C:11](\[H:20])/[C:12]([H:21])([H:22])[H:23])/[H:19])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[H:18]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '8\tsigma\t6\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](CC)/C=C/C>>*[B:20](*)O.CC[C@H](/C=C/C)[O-:21] 20,21=21
σ_B-O > σ^*_C-C *[B-:10](*)(O)[O:11][C@H:21]([CH2:20]C)/C=C/C>>*[B-:10](*)([CH2:20]C)O.C/C=C/[C@@H-:21][O+:11] 10,11=10,20;20,21=21
6127

---

[R1][B-:2]([R4])([O:5][H:13])[O:3][C@@:6]([H:7])(/[C:10](=[C:11](\[H:20])/[C:12]([H:21])([H:22])[H:23])/[H:19])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[H:18]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '10\tsigma\t19\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](CC)/C=C/C>>*[B:20](*)O.CC[C@H](/C=C/C)[O-:21] 20,21=21
σ_B-O > σ^*_C-H *[B-:10](*)(O)[O:11][C@H](CC)/[C:20](=C/C)/[H:21]>>*[B-:10](*)(/[C:20](=C\C)/[C@@H](CC)[O+:11])O.[H-:21] 10,11=10,20;20,21=21
6127

---

[R1][B-:2]([R4])([O:5][H:13])[O:3][C@@:6]([H:7])(/[C:10](=[C:11](\[H:20])/[C:12]([H:21])([H:22])[H:23])/[H:19])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[H:18]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('14\tsigma\t8\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](CC)/C=C/C>>*[B:20](*)O.CC[C@H](/C=C/C)[O-:21] 20,21=21
σ_H-C > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](/C=C/C)[CH:11]([H:10])C>>*[B-:20](*)([H:10])O.C/C=C/[C@@H]([CH+:11]C)[O-:21] 10,11=10,20;20,21=21
6127

---

[R1][B-:2]([R4])([O:5][H:13])[O:3][C@@:6]([H:7])(/[C:10](=[C:11](\[H:20])/[C:12]([H:21])([H:22])[H:23])/[H:19])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[H:18]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('16\tsigma\t9\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](CC)/C=C/C>>*[B:20](*)O.CC[C@H](/C=C/C)[O-:21] 20,21=21
σ_H-C > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](C[CH2:11][H:10])/C=C/C>>*[B-:20](*)([H:10])O.C/C=C/[C@@H](C[CH2+:11])[O-:21] 10,11=10,20;20,21=21
6127

---

[R1][B-:2]([R4])([O:5][H:13])[O:3][C@@:6]([H:7])(/[C:10](=[C:11](\[H:20])/[C:12]([H:21])([H:22])[H:23])/[H:19])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[H:18]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('19\tsigma\t10\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](CC)/C=C/C>>*[B:20](*)O.CC[C@H](/C=C/C)[O-:21] 20,21=21
σ_H-C > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](CC)/[C:11](=C/C)/[H:10]>>*[B-:20](*)([H:10])O.CC[C@H](/[C+:11]=C/C)[O-:21] 10,11=10,20;20,21=21
6127

---

[R1][B-:2]([R4])([O:5][H:13])[O:3][C@@:6]([H:7])(/[C:10](=[C:11](\[H:20])/[C:12]([H:21])([H:22])[H:23])/[H:19])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[H:18].[R10001][B-:10002]([R10004])([O:10005][H:10013])[O:10003][C@@:10006]([H:10007])(/[C:10010](=[C:10011](\[H:10020])/[C:10012]([H:10021])([H:10022])[H:10023])/[H:10019])[C:10008]([H:10014])([H:10015])[C:10009]([H:10016])([H:10017])[H:10018]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '10013\tsigma\t10005\t2; 10002\tsigma\t10003\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](CC)/C=C/C.*[B-](*)(O)O[C@H](CC)/C=C/C>>*[B:20](*)O.*[B-](*)(O)O[C@H](CC)/C=C/C.CC[C@H](/C=C/C)[O-:21] 20,21=21
σ_B-O > σ^*_H-O > σ^*_B-O *[B-:10](*)(O)[O:11][C@H](CC)/C=C/C.*[B-:22](*)([O:21][H:20])[O:23][C@H](CC)/C=C/C>>*[B-:22](=[O:21])*.*[B-:10](*)([H:20])O.CC[C@H](/C=C/C)[O-:23].CC[C@H](/C=C/C)[O+:11] 10,11=10,20;20,21=21,22;22,23=23
6128

---

[H:18]/[C:9](=[C:8](/[H:17])\[C@@:6]([H:7])([C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[O-:2])/[C:10]([H:19])([H:20])[H:21].[H:1][O:5][H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@H](/C=C/C)[O-:10]>>[H:20][O:10][C@H](CC)/C=C/C.[OH-:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-H [H:23][C@@:22](CC)(/[CH:21]=[CH:20]/C)[O-:10].O>>[H-:23].CC[C@@:22]1=[CH:21][CH:20]([O:10]1)C.O 10=20;20,21=21,22;22,23=23
6130

---

[H:18]/[C:9](=[C:8](/[H:17])\[C@@:6]([H:7])([C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[O-:2])/[C:10]([H:19])([H:20])[H:21].[H:1][O:5][H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@H](/C=C/C)[O-:10]>>[H:20][O:10][C@H](CC)/C=C/C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21](CC)(/C=C/C)[O-:10].O>>[H:20][O:10][C@-:21](CC)/C=C/C.O 10=20;20,21=21
6130

---

[H:18]/[C:9](=[C:8](/[H:17])\[C@@:6]([H:7])([C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[O-:2])/[C:10]([H:19])([H:20])[H:21].[H:1][O:5][H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@H](/C=C/C)[O-:10]>>[H:20][O:10][C@H](CC)/C=C/C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@H](/C=[CH:20]/[CH3:21])[O-:10].O>>[CH3-:21].CC[C@@H]1C=[CH:20][O:10]1.O 10=20;20,21=21
6130

---

[H:18]/[C:9](=[C:8](/[H:17])\[C@@:6]([H:7])([C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[O-:2])/[C:10]([H:19])([H:20])[H:21].[H:1][O:5][H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '19\tsigma\t10\t2; 9\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@H](/C=C/C)[O-:10]>>[H:20][O:10][C@H](CC)/C=C/C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21]/[C:22](=C/[C@@H](CC)[O-:10])/[H:23].O>>[H-:23].[H:20][O:10][C@H](CC)C=[C:22]=[CH2:21].O 10=20;20,21=21,22;22,23=23
6130

---

[R1][B:2]([R4])[C@:5]([H:6])(/[C:9](=[C:10](\[H:19])/[C:11]([H:20])([H:21])[H:22])/[H:18])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:23][O:12][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '5\tsigma\t2\t2')
n_O > p_B *[B:20](*)[C@@H](CC)/C=C/C.O[O-:10]>>*[B-:20](*)([C@@H](CC)/C=C/C)[O:10]O 10=20
n_O > σ^*_C-B *[B:21](*)[C@@H:20](CC)/C=C/C.O[O-:10]>>*[B-:21]*.CC[C@H:20](/C=C/C)[O:10]O 10=20;20,21=21
6133

---

[R1][B:2]([R4])[C@:5]([H:6])(/[C:9](=[C:10](\[H:19])/[C:11]([H:20])([H:21])[H:22])/[H:18])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:23][O:12][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > p_B *[B:20](*)[C@@H](CC)/C=C/C.O[O-:10]>>*[B-:20](*)([C@@H](CC)/C=C/C)[O:10]O 10=20
n_O > σ^*_C-H *B(*)[C@@:20]([H:21])(CC)/C=C/C.O[O-:10]>>*B(*)[C@:20](CC)(/C=C/C)[O:10]O.[H-:21] 10=20;20,21=21
6133

---

[R1][B:2]([R4])[C@:5]([H:6])(/[C:9](=[C:10](\[H:19])/[C:11]([H:20])([H:21])[H:22])/[H:18])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:23][O:12][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '13\tsigma\t7\t2; 5\tsigma\t6\t2')
n_O > p_B *[B:20](*)[C@@H](CC)/C=C/C.O[O-:10]>>*[B-:20](*)([C@@H](CC)/C=C/C)[O:10]O 10=20
n_O > σ^*_H-C > σ^*_C-H *B(*)[C@:22]([H:23])(/C=C/C)[CH:21]([H:20])C.O[O-:10]>>*B(*)[C@@:22](=[CH:21]C)/C=C/C.[H-:23].[H:20][O:10]O 10=20;20,21=21,22;22,23=23
6133

---

[R1][B:2]([R4])[C@:5]([H:6])(/[C:9](=[C:10](\[H:19])/[C:11]([H:20])([H:21])[H:22])/[H:18])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:23][O:12][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '19\tsigma\t10\t2; 9\tsigma\t5\t2')
n_O > p_B *[B:20](*)[C@@H](CC)/C=C/C.O[O-:10]>>*[B-:20](*)([C@@H](CC)/C=C/C)[O:10]O 10=20
n_O > σ^*_H-C > σ^*_C-C *B(*)[C@@H:23](CC)/[CH:22]=[C:21](\[H:20])/C.O[O-:10]>>*B(*)[C@@H-:23]CC.[H:20][O:10]O.C[C:21]#[CH:22] 10=20;20,21=21,22;22,23=23
6133

---

[R1][B:2]([R4])[C@:5]([H:6])(/[C:9](=[C:10](\[H:19])/[C:11]([H:20])([H:21])[H:22])/[H:18])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:23][O:12][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '18\tsigma\t9\t2; 10\tsigma\t11\t2')
n_O > p_B *[B:20](*)[C@@H](CC)/C=C/C.O[O-:10]>>*[B-:20](*)([C@@H](CC)/C=C/C)[O:10]O 10=20
n_O > σ^*_H-C > σ^*_C-C *B(*)[C@@H](CC)/[C:21](=[CH:22]/[CH3:23])/[H:20].O[O-:10]>>*B(*)[C@@H](CC)[C:21]#[CH:22].[H:20][O:10]O.[CH3-:23] 10=20;20,21=21,22;22,23=23
6133

---

[R1][B:2]([R4])[C@:5]([H:6])(/[C:9](=[C:10](\[H:19])/[C:11]([H:20])([H:21])[H:22])/[H:18])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:23][O:12][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > p_B *[B:20](*)[C@@H](CC)/C=C/C.O[O-:10]>>*[B-:20](*)([C@@H](CC)/C=C/C)[O:10]O 10=20
n_O > σ^*_C-C *B(*)[C@@H](CC)/C=[CH:21]/[CH3:20].O[O-:10]>>*B(*)[C@@H](CC)/C=[C-:21]/[H].[CH3:20][O:10]O 10=20;20,21=21
6133

---

[R1][B:2]([R4])[C@:5]([H:6])(/[C:9](=[C:10](\[H:19])/[C:11]([H:20])([H:21])[H:22])/[H:18])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:23][O:12][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('10\tpi\t9\t2; 5\tsigma\t7\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@@H](CC)/C=C/C.O[O-:10]>>*[B-:20](*)([C@@H](CC)/C=C/C)[O:10]O 10=20
σ_C-C > π_C=C > p_B *[B:20](*)[C@@H:12]([CH2:13]C)/[CH:11]=[CH:10]/C.O[O-]>>*[B-:20]1([C@@H:12]=[CH:11][CH:10]1C)*.C[CH2+:13].O[O-] 10,11=10,20;12,13=11,12
6133

---

[R1][B:2]([R4])[C@:5]([H:6])(/[C:9](=[C:10](\[H:19])/[C:11]([H:20])([H:21])[H:22])/[H:18])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:23][O:12][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('8\tsigma\t15\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@@H](CC)/C=C/C.O[O-:10]>>*[B-:20](*)([C@@H](CC)/C=C/C)[O:10]O 10=20
σ_C-H > p_B *[B:20](*)[C@@H](C[CH2:10][H:11])/C=C/C.O[O-]>>*[B-:20]1([CH2:10]C[C@H]1/C=C/C)*.[H+:11].O[O-] 10,11=10,20
6133

---

[R1][B:2]([R4])[C@:5]([H:6])(/[C:9](=[C:10](\[H:19])/[C:11]([H:20])([H:21])[H:22])/[H:18])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:23][O:12][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('11\tsigma\t20\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@@H](CC)/C=C/C.O[O-:10]>>*[B-:20](*)([C@@H](CC)/C=C/C)[O:10]O 10=20
σ_C-H > p_B *[B:20](*)[C@@H](CC)/C=C/[CH2:10][H:11].O[O-]>>*[B-:20]1([CH2:10]C=C[C@@H]1CC)*.[H+:11].O[O-] 10,11=10,20
6133

---

[R1][B:2]([R4])[C@:5]([H:6])(/[C:9](=[C:10](\[H:19])/[C:11]([H:20])([H:21])[H:22])/[H:18])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:23][O:12][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('23\tsigma\t12\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@@H](CC)/C=C/C.O[O-:10]>>*[B-:20](*)([C@@H](CC)/C=C/C)[O:10]O 10=20
σ_H-O > p_B *[B:20](*)[C@@H](CC)/C=C/C.[H:10][O:11][O-]>>*[B-:20](*)([H:10])[C@@H](CC)/C=C/C.[O-][O+:11] 10,11=10,20
6133

---

[R5][B-:2]([R6])([C@:1]([H:7])(/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[H:17])[O:3][O:4][H:23]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '8\tsigma\t9\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10](CC)/C=C/C)[O:20][OH:21]>>*[B:11](*)[O:20][C@@H:10](CC)/C=C/C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_C-C *[B-:11](*)([C@@H:10]([CH2:20][CH3:21])/C=C/C)OO>>*[B:11](*)OO.[CH3-:21].C/C=C/[C@@H:10]=[CH2:20] 10,11=10,20;20,21=21
6136

---

[R5][B-:2]([R6])([C@:1]([H:7])(/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[H:17])[O:3][O:4][H:23]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '13\tsigma\t8\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10](CC)/C=C/C)[O:20][OH:21]>>*[B:11](*)[O:20][C@@H:10](CC)/C=C/C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-C *[B-:11](*)([C@H:10](/C=C/C)[CH:21]([H:20])C)OO>>*[B:11](*)OO.[H][C@@:10]([H:20])([CH-:21]C)/C=C/C 10,11=10,20;20,21=21
6136

---

[R5][B-:2]([R6])([C@:1]([H:7])(/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[H:17])[O:3][O:4][H:23]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '18\tsigma\t10\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10](CC)/C=C/C)[O:20][OH:21]>>*[B:11](*)[O:20][C@@H:10](CC)/C=C/C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-C *[B-:11](*)([C@@H:10](CC)/[C:21](=C/C)/[H:20])OO>>*[B:11](*)OO.[H][C@@:10]([H:20])(CC)/[C-:21]=C/C 10,11=10,20;20,21=21
6136

---

[R5][B-:2]([R6])([C@:1]([H:7])(/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[H:17])[O:3][O:4][H:23].[R10005][B-:10002]([R10006])([C@:10001]([H:10007])(/[C:10010](=[C:10011](\[H:10019])/[C:10012]([H:10020])([H:10021])[H:10022])/[H:10018])[C:10008]([H:10013])([H:10014])[C:10009]([H:10015])([H:10016])[H:10017])[O:10003][O:10004][H:10023]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('10003\tsp3\tNone\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10](CC)/C=C/C)[O:20][OH:21].*[B-](*)([C@@H](CC)/C=C/C)OO>>*[B:11](*)[O:20][C@@H:10](CC)/C=C/C.*[B-](*)([C@@H](CC)/C=C/C)OO.[OH-:21] 10,11=10,20;20,21=21
n_O > σ^*_O-O *[B-](*)([C@@H](CC)/C=C/C)[O:20][OH:21].*[B-](*)([C@@H](CC)/C=C/C)[O:10]O>>*[B-](*)([C@@H](CC)/C=C/C)[O:20][O+:10]([B-](*)(*)[C@@H](CC)/C=C/C)O.[OH-:21] 10=20;20,21=21
6138

---

[R5][B-:2]([R6])([C@:1]([H:7])(/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[H:17])[O:3][O:4][H:23].[R10005][B-:10002]([R10006])([C@:10001]([H:10007])(/[C:10010](=[C:10011](\[H:10019])/[C:10012]([H:10020])([H:10021])[H:10022])/[H:10018])[C:10008]([H:10013])([H:10014])[C:10009]([H:10015])([H:10016])[H:10017])[O:10003][O:10004][H:10023]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('10004\tsigma\t10003\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10](CC)/C=C/C)[O:20][OH:21].*[B-](*)([C@@H](CC)/C=C/C)OO>>*[B:11](*)[O:20][C@@H:10](CC)/C=C/C.*[B-](*)([C@@H](CC)/C=C/C)OO.[OH-:21] 10,11=10,20;20,21=21
σ_O-O > σ^*_O-O *[B-](*)([C@@H](CC)/C=C/C)[O:20][OH:21].*[B-](*)([C@@H](CC)/C=C/C)[O:11][OH:10]>>*[B-](*)([C@@H](CC)/C=C/C)[O+:11].*[B-](*)([C@@H](CC)/C=C/C)[O:20][OH:10].[OH-:21] 10,11=10,20;20,21=21
6138

---

[R1][B:2]([R3])[O:5][C@:6]([H:7])(/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[H:17].[H:23][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > p_B *[B:20](*)O[C@@H](CC)/C=C/C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H](CC)/C=C/C 10=20
n_O > σ^*_O-C *B(*)[O:20][C@@H:21](CC)/C=C/C.[OH-:10]>>*B(*)[O:20][OH:10].CC[C@H-:21]/C=C/C 10=20;20,21=21
6139

---

[R1][B:2]([R3])[O:5][C@:6]([H:7])(/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[H:17].[H:23][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '7\tsigma\t6\t2; 8\tsigma\t9\t2')
n_O > p_B *[B:20](*)O[C@@H](CC)/C=C/C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H](CC)/C=C/C 10=20
n_O > σ^*_H-C > σ^*_C-C *B(*)O[C@@:21]([H:20])([CH2:22][CH3:23])/C=C/C.[OH-:10]>>*B(*)O[C@@:21](=[CH2:22])/C=C/C.[H:20][OH:10].[CH3-:23] 10=20;20,21=21,22;22,23=23
6139

---

[R1][B:2]([R3])[O:5][C@:6]([H:7])(/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[H:17].[H:23][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '15\tsigma\t9\t2; 8\tsigma\t13\t2')
n_O > p_B *[B:20](*)O[C@@H](CC)/C=C/C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H](CC)/C=C/C 10=20
n_O > σ^*_H-C > σ^*_C-H *B(*)O[C@H](/C=C/C)[CH:22]([H:23])[CH2:21][H:20].[OH-:10]>>*B(*)O[C@@H]([CH:22]=[CH2:21])/C=C/C.[H-:23].[H:20][OH:10] 10=20;20,21=21,22;22,23=23
6139

---

[R1][B:2]([R3])[O:5][C@:6]([H:7])(/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[H:17].[H:23][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '10\tpi\t11\t2; 12\tsigma\t20\t2')
n_O > p_B *[B:20](*)O[C@@H](CC)/C=C/C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H](CC)/C=C/C 10=20
n_O > π^*_C=C > σ^*_C-H *B(*)O[C@@H](CC)/[CH:20]=[CH:21]/[CH2:22][H:23].[OH-:10]>>*B(*)O[C@@H](CC)[CH:20]([CH:21]=[CH2:22])[OH:10].[H-:23] 10=20;20,21=21,22;22,23=23
6139

---

[R1][B:2]([R3])[O:5][C@:6]([H:7])(/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[H:17].[H:23][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('23\tsigma\t4\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@@H](CC)/C=C/C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H](CC)/C=C/C 10=20
σ_H-O > p_B *[B:20](*)O[C@@H](CC)/C=C/C.[H:10][O-:11]>>*[B-:20](*)([H:10])O[C@@H](CC)/C=C/C.[O:11] 10,11=10,20
6139

---

[R1][B-:2]([R4])([O:5][H:13])[O:3][C@:6]([H:7])(/[C:10](=[C:11](\[H:20])/[C:12]([H:21])([H:22])[H:23])/[H:19])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[H:18]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '19\tsigma\t10\t2; 6\tsigma\t8\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](CC)/C=C/C>>*[B:20](*)O.CC[C@@H](/C=C/C)[O-:21] 20,21=21
σ_B-O > σ^*_H-C > σ^*_C-C *[B-:10](*)(O)[O:11][C@@H:22]([CH2:23]C)/[C:21](=C/C)/[H:20]>>*[B-:10](*)([H:20])O.C[CH2-:23].CC=[C:21]=[C@H:22][O+:11] 10,11=10,20;20,21=21,22;22,23=23
6142

---

[R1][B-:2]([R4])([O:5][H:13])[O:3][C@:6]([H:7])(/[C:10](=[C:11](\[H:20])/[C:12]([H:21])([H:22])[H:23])/[H:19])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[H:18].[R10001][B-:10002]([R10004])([O:10005][H:10013])[O:10003][C@:10006]([H:10007])(/[C:10010](=[C:10011](\[H:10020])/[C:10012]([H:10021])([H:10022])[H:10023])/[H:10019])[C:10008]([H:10014])([H:10015])[C:10009]([H:10016])([H:10017])[H:10018]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '10003\tsigma\t10006\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](CC)/C=C/C.*[B-](*)(O)O[C@@H](CC)/C=C/C>>*[B:20](*)O.*[B-](*)(O)O[C@@H](CC)/C=C/C.CC[C@@H](/C=C/C)[O-:21] 20,21=21
σ_B-O > σ^*_O-C *[B-:10](*)(O)[O:11][C@@H](CC)/C=C/C.*[B-](*)(O)[O:20][C@@H:21](CC)/C=C/C>>*[B-:10](*)(O)[O:20][B-](*)(*)O.CC[C@H-:21]/C=C/C.CC[C@@H](/C=C/C)[O+:11] 10,11=10,20;20,21=21
6143

---

[R1][B-:2]([R4])([O:5][H:13])[O:3][C@:6]([H:7])(/[C:10](=[C:11](\[H:20])/[C:12]([H:21])([H:22])[H:23])/[H:19])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[H:18].[R10001][B-:10002]([R10004])([O:10005][H:10013])[O:10003][C@:10006]([H:10007])(/[C:10010](=[C:10011](\[H:10020])/[C:10012]([H:10021])([H:10022])[H:10023])/[H:10019])[C:10008]([H:10014])([H:10015])[C:10009]([H:10016])([H:10017])[H:10018]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](CC)/C=C/C.*[B-](*)(O)O[C@@H](CC)/C=C/C>>*[B:20](*)O.*[B-](*)(O)O[C@@H](CC)/C=C/C.CC[C@@H](/C=C/C)[O-:21] 20,21=21
σ_B- > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](CC)/C=C/C.*[B-:10]([R11])(O)O[C@@H](CC)/C=C/C>>*[B-:20](*)([B-:10](*)(O)O[C@@H](CC)/C=C/C)O.[R11].CC[C@@H](/C=C/C)[O-:21] 10,11=10,20;20,21=21
6144

---

[H:18]/[C:9](=[C:8](/[H:17])\[C@:6]([H:7])([C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14])[O-:2])/[C:10]([H:19])([H:20])[H:21].[H:10001][O:10005][H:10011].[H:1][O:5][H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H](/C=C/C)[O-:10].O>>[H:20][O:10][C@@H](CC)/C=C/C.O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H](/C=C/C)[O-].[OH2:10]>>[H:20][OH2+:10].CC[C@@H](/C=C/C)[O-].[OH-:21] 10=20;20,21=21
6147

---

[R1][B:2]([R4])[C@:5]([H:6])([C:7]([H:13])([H:14])[H:15])[C:8]([H:16])([H:17])/[C:9](=[C:10](\[H:19])/[C:11]([H:20])([H:21])[H:22])/[H:18].[H:23][O:12][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('18\tsigma\t9\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@H](C)C/C=C/C.O[O-:10]>>*[B-:20](*)([C@H](C)C/C=C/C)[O:10]O 10=20
σ_H-C > p_B *[B:20](*)[C@H](C)C/[C:11](=C/C)/[H:10].O[O-]>>*[B-:20](*)([H:10])[C@H](C)C/[C+:11]=C/C.O[O-] 10,11=10,20
6148

---

[R5][B-:2]([R6])([C@:1]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([H:17])/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[O:3][O:4][H:23]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('11\tsigma\t19\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@H:10](C)C/C=C/C)[O:20][OH:21]>>*[B:11](*)[O:20][C@H:10](C)C/C=C/C.[OH-:21] 10,11=10,20;20,21=21
σ_C-H > σ^*_O-O *[B-](*)([C@H](C)C/C=[C:10](\[H:11])/C)[O:20][OH:21]>>*[B-]1([C@@H](CC=[C:10]([O:20]1)C)C)*.[H+:11].[OH-:21] 10,11=10,20;20,21=21
6151

---

[R1][B-:2]([R4])([O:5][H:13])[O:3][C@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[C:9]([H:17])([H:18])/[C:10](=[C:11](\[H:20])/[C:12]([H:21])([H:22])[H:23])/[H:19]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '10\tsigma\t19\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](C)C/C=C/C>>*[B:20](*)O.C/C=C/C[C@@H](C)[O-:21] 20,21=21
σ_B-O > σ^*_C-H *[B-:10](*)(O)[O:11][C@H](C)C/[C:20](=C/C)/[H:21]>>*[B-:10](*)(/[C:20](=C\C)/C[C@@H](C)[O+:11])O.[H-:21] 10,11=10,20;20,21=21
6157

---

[R1][B-:2]([R4])([O:5][H:13])[O:3][C@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[C:9]([H:17])([H:18])/[C:10](=[C:11](\[H:20])/[C:12]([H:21])([H:22])[H:23])/[H:19]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '11\tsigma\t20\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](C)C/C=C/C>>*[B:20](*)O.C/C=C/C[C@@H](C)[O-:21] 20,21=21
σ_B-O > σ^*_C-H *[B-:10](*)(O)[O:11][C@H](C)C/C=[C:20](\[H:21])/C>>*[B-:10](*)(/[C:20](=C\C[C@@H](C)[O+:11])/C)O.[H-:21] 10,11=10,20;20,21=21
6157

---

[R1][B-:2]([R4])([O:5][H:13])[O:3][C@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[C:9]([H:17])([H:18])/[C:10](=[C:11](\[H:20])/[C:12]([H:21])([H:22])[H:23])/[H:19]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('9\tsigma\t6\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H](C)C/C=C/C>>*[B:20](*)O.C/C=C/C[C@@H](C)[O-:21] 20,21=21
σ_C-C > σ^*_B-O *[B-:20](*)(O)[O:21][C@H:11](C)[CH2:10]/C=C/C>>*[B-:20](*)([CH2:10]/C=C/C)O.C[C@H+:11][O-:21] 10,11=10,20;20,21=21
6157

---

[H:15]/[C:4](=[C:6](/[H:16])\[C:7]([H:17])([H:18])[C@@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[O-:2])/[C:3]([H:12])([H:13])[H:14].[H:1][O:5][H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '8\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/C[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)C/C=C/C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C/C=C/C[C@@H:20]([CH3:21])[O-:10].O>>[CH3-:21].C/C=C/C[C@H:20]=[O:10].O 10=20;20,21=21
6160

---

[H:15]/[C:4](=[C:6](/[H:16])\[C:7]([H:17])([H:18])[C@@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[O-:2])/[C:3]([H:12])([H:13])[H:14].[H:1][O:5][H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '16\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/C[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)C/C=C/C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20]/[C:21](=C\C)/C[C@@H](C)[O-:10].O>>[H:20][O:10][C@H](C)C/[C-:21]=C/C.O 10=20;20,21=21
6160

---

[H:15]/[C:4](=[C:6](/[H:16])\[C:7]([H:17])([H:18])[C@@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[O-:2])/[C:3]([H:12])([H:13])[H:14].[H:1][O:5][H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/C[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)C/C=C/C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].[CH3:10]/[CH:11]=C/C[C@@H](C)[O-]>>[H]/[C+:11]=C/C[C@@H](C)[O-].[H:20][CH3:10].[OH-:21] 10,11=10,20;20,21=21
6160

---

[H:15]/[C:4](=[C:6](/[H:16])\[C:7]([H:17])([H:18])[C@@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[O-:2])/[C:3]([H:12])([H:13])[H:14].[H:1][O:5][H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tsigma\t3\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/C[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)C/C=C/C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].[CH3:11]/[CH:10]=C/C[C@@H](C)[O-]>>[H]/[C:10](=C/C[C@@H](C)[O-])/[H:20].[CH3+:11].[OH-:21] 10,11=10,20;20,21=21
6160

---

[R1][B:2]([R4])[C@@:5]([H:6])([C:7]([H:13])([H:14])[H:15])[C:8]([H:16])([H:17])/[C:9](=[C:10](\[H:19])/[C:11]([H:20])([H:21])[H:22])/[H:18].[H:23][O:12][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '5\tsigma\t7\t2')
n_O > p_B *[B:20](*)[C@@H](C)C/C=C/C.O[O-:10]>>*[B-:20](*)([C@@H](C)C/C=C/C)[O:10]O 10=20
n_O > σ^*_C-C *B(*)[C@@H:20]([CH3:21])C/C=C/C.O[O-:10]>>*B(*)[C@@H:20](C/C=C/C)[O:10]O.[CH3-:21] 10=20;20,21=21
6163

---

[R1][B:2]([R4])[C@@:5]([H:6])([C:7]([H:13])([H:14])[H:15])[C:8]([H:16])([H:17])/[C:9](=[C:10](\[H:19])/[C:11]([H:20])([H:21])[H:22])/[H:18].[H:23][O:12][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '9\tsigma\t18\t2')
n_O > p_B *[B:20](*)[C@@H](C)C/C=C/C.O[O-:10]>>*[B-:20](*)([C@@H](C)C/C=C/C)[O:10]O 10=20
n_O > σ^*_C-H *B(*)[C@@H](C)C/[C:20](=C/C)/[H:21].O[O-:10]>>*B(*)[C@@H](C)C/[C:20](=C/C)/[O:10]O.[H-:21] 10=20;20,21=21
6163

---

[R1][B:2]([R4])[C@@:5]([H:6])([C:7]([H:13])([H:14])[H:15])[C:8]([H:16])([H:17])/[C:9](=[C:10](\[H:19])/[C:11]([H:20])([H:21])[H:22])/[H:18].[H:23][O:12][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '20\tsigma\t11\t2; 10\tpi\t9\t2')
n_O > p_B *[B:20](*)[C@@H](C)C/C=C/C.O[O-:10]>>*[B-:20](*)([C@@H](C)C/C=C/C)[O:10]O 10=20
n_O > σ^*_H-C > π^*_C=C *B(*)[C@@H](C)C/[CH:23]=[CH:22]/[CH2:21][H:20].O[O-:10]>>*B(*)[C@@H](C)C[CH-:23][CH:22]=[CH2:21].[H:20][O:10]O 10=20;20,21=21,22;22,23=23
6163

---

[R1][B:2]([R4])[C@@:5]([H:6])([C:7]([H:13])([H:14])[H:15])[C:8]([H:16])([H:17])/[C:9](=[C:10](\[H:19])/[C:11]([H:20])([H:21])[H:22])/[H:18].[H:23][O:12][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '20\tsigma\t11\t2')
n_O > p_B *[B:20](*)[C@@H](C)C/C=C/C.O[O-:10]>>*[B-:20](*)([C@@H](C)C/C=C/C)[O:10]O 10=20
n_O > σ^*_H-C *B(*)[C@@H](C)C/C=C/[CH2:21][H:20].O[O-:10]>>*B(*)[C@@H](C)C/C=C/[CH2-:21].[H:20][O:10]O 10=20;20,21=21
6163

---

[R1][B:2]([R4])[C@@:5]([H:6])([C:7]([H:13])([H:14])[H:15])[C:8]([H:16])([H:17])/[C:9](=[C:10](\[H:19])/[C:11]([H:20])([H:21])[H:22])/[H:18].[H:23][O:12][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('10\tpi\t9\t2; 8\tsigma\t16\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@@H](C)C/C=C/C.O[O-:10]>>*[B-:20](*)([C@@H](C)C/C=C/C)[O:10]O 10=20
σ_C-H > π_C=C > p_B *[B:20](*)[C@@H](C)[CH:12]([H:13])/[CH:11]=[CH:10]/C.O[O-]>>*[B-:20]1([C@H]([CH:12]=[CH:11][CH:10]1C)C)*.[H+:13].O[O-] 10,11=10,20;12,13=11,12
6163

---

[R5][B-:2]([R6])([C@@:1]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([H:17])/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[O:3][O:4][H:23]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '16\tsigma\t9\t2; 10\tpi\t11\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10](C)C/C=C/C)[O:20][OH:21]>>*[B:11](*)[O:20][C@@H:10](C)C/C=C/C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-C > π^*_C=C *[B-:11](*)([C@@H:10](C)[CH:21]([H:20])/[CH:22]=[CH:23]/C)OO>>*[B:11](*)OO.[H][C@@:10]([H:20])(C)[CH:21]=[CH:22][CH-:23]C 10,11=10,20;20,21=21,22;22,23=23
6166

---

[R5][B-:2]([R6])([C@@:1]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([H:17])/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[O:3][O:4][H:23]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('2\tsigma\t1\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10](C)C/C=C/C)[O:20][OH:21]>>*[B:11](*)[O:20][C@@H:10](C)C/C=C/C.[OH-:21] 10,11=10,20;20,21=21
σ_B-C > σ^*_O-O *[B-:10](*)([C@@H:11](C)C/C=C/C)[O:20][OH:21]>>*[B-:10](=[O:20])*.C/C=C/C[C@@H+:11]C.[OH-:21] 10,11=10,20;20,21=21
6166

---

[R5][B-:2]([R6])([C@@:1]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([H:17])/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18])[O:3][O:4][H:23].[R10005][B-:10002]([R10006])([C@@:10001]([H:10007])([C:10008]([H:10013])([H:10014])[H:10015])[C:10009]([H:10016])([H:10017])/[C:10010](=[C:10011](\[H:10019])/[C:10012]([H:10020])([H:10021])[H:10022])/[H:10018])[O:10003][O:10004][H:10023]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '10007\tsigma\t10001\t2; 10002\tsigma\t10003\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10](C)C/C=C/C)[O:20][OH:21].*[B-](*)([C@@H](C)C/C=C/C)OO>>*[B:11](*)[O:20][C@@H:10](C)C/C=C/C.*[B-](*)([C@@H](C)C/C=C/C)OO.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-C > σ^*_B-O *[B-:11](*)([C@@H:10](C)C/C=C/C)OO.*[B-:22](*)([C@@:21]([H:20])(C)C/C=C/C)[O:23]O>>*[B-:22](=[C@@:21](C)C/C=C/C)*.*[B:11](*)OO.[H][C@@:10]([H:20])(C)C/C=C/C.O[O-:23] 10,11=10,20;20,21=21,22;22,23=23
6167

---

[R1][B:2]([R3])[O:5][C@@:6]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([H:17])/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18].[H:23][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '13\tsigma\t8\t2; 6\tsigma\t5\t2')
n_O > p_B *[B:20](*)O[C@@H](C)C/C=C/C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H](C)C/C=C/C 10=20
n_O > σ^*_H-C > σ^*_C-O *B(*)[O:23][C@@H:22]([CH2:21][H:20])C/C=C/C.[OH-:10]>>*B(*)[O-:23].[H:20][OH:10].C/C=C/C[C@@H:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
6169

---

[R1][B:2]([R3])[O:5][C@@:6]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([H:17])/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18].[H:23][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '20\tsigma\t12\t2; 11\tsigma\t19\t2')
n_O > p_B *[B:20](*)O[C@@H](C)C/C=C/C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H](C)C/C=C/C 10=20
n_O > σ^*_H-C > σ^*_C-H *B(*)O[C@@H](C)C/C=[C:22](\[H:23])/[CH2:21][H:20].[OH-:10]>>*B(*)O[C@@H](C)CC=[C:22]=[CH2:21].[H-:23].[H:20][OH:10] 10=20;20,21=21,22;22,23=23
6169

---

[R1][B:2]([R3])[O:5][C@@:6]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([H:17])/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18].[H:23][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('6\tsigma\t9\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@@H](C)C/C=C/C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H](C)C/C=C/C 10=20
σ_C-C > p_B *[B:20](*)O[C@@H:10](C)[CH2:11]/C=C/C.[OH-]>>*[B-:20]1([C@@H:10](O1)C)*.C/C=C/[CH2+:11].[OH-] 10,11=10,20
6169

---

[R1][B:2]([R3])[O:5][C@@:6]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([H:17])/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18].[H:23][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('9\tsigma\t10\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@@H](C)C/C=C/C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H](C)C/C=C/C 10=20
σ_C-C > p_B *[B:20](*)O[C@@H](C)[CH2:10]/[CH:11]=C/C.[OH-]>>*[B-:20]1([CH2:10][C@@H](O1)C)*.[H]/[C+:11]=C/C.[OH-] 10,11=10,20
6169

---

[R1][B:2]([R3])[O:5][C@@:6]([H:7])([C:8]([H:13])([H:14])[H:15])[C:9]([H:16])([H:17])/[C:10](=[C:11](\[H:19])/[C:12]([H:20])([H:21])[H:22])/[H:18].[R10001][B:10002]([R10003])[O:10005][C@@:10006]([H:10007])([C:10008]([H:10013])([H:10014])[H:10015])[C:10009]([H:10016])([H:10017])/[C:10010](=[C:10011](\[H:10019])/[C:10012]([H:10020])([H:10021])[H:10022])/[H:10018].[H:23][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('10002\tsigma\t10005\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@@H](C)C/C=C/C.*B(*)O[C@@H](C)C/C=C/C.[OH-:10]>>*B(*)O[C@@H](C)C/C=C/C.*[B-:20](*)([OH:10])O[C@@H](C)C/C=C/C 10=20
σ_B-O > p_B *[B:20](*)O[C@@H](C)C/C=C/C.*[B:10](*)[O:11][C@@H](C)C/C=C/C.[OH-]>>*[B:10](*)[B-:20](*)(*)O[C@@H](C)C/C=C/C.C/C=C/C[C@H](C)[O+:11].[OH-] 10,11=10,20
6171

---

[R1][B-:2]([R4])([O:5][H:13])[O:3][C@@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[C:9]([H:17])([H:18])/[C:10](=[C:11](\[H:20])/[C:12]([H:21])([H:22])[H:23])/[H:19]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '20\tsigma\t11\t2; 10\tsigma\t19\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](C)C/C=C/C>>*[B:20](*)O.C/C=C/C[C@H](C)[O-:21] 20,21=21
σ_B-O > σ^*_H-C > σ^*_C-H *[B-:10](*)(O)[O:11][C@@H](C)C/[C:22](=[C:21](\[H:20])/C)/[H:23]>>*[B-:10](*)([H:20])O.[H-:23].C[C:21]#[C:22]C[C@H](C)[O+:11] 10,11=10,20;20,21=21,22;22,23=23
6172

---

[R1][B-:2]([R4])([O:5][H:13])[O:3][C@@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[C:9]([H:17])([H:18])/[C:10](=[C:11](\[H:20])/[C:12]([H:21])([H:22])[H:23])/[H:19]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '21\tsigma\t12\t2; 11\tsigma\t20\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](C)C/C=C/C>>*[B:20](*)O.C/C=C/C[C@H](C)[O-:21] 20,21=21
σ_B-O > σ^*_H-C > σ^*_C-H *[B-:10](*)(O)[O:11][C@@H](C)C/C=[C:22](\[H:23])/[CH2:21][H:20]>>*[B-:10](*)([H:20])O.[H-:23].C[C@@H](CC=[C:22]=[CH2:21])[O+:11] 10,11=10,20;20,21=21,22;22,23=23
6172

---

[R1][B-:2]([R4])([O:5][H:13])[O:3][C@@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[C:9]([H:17])([H:18])/[C:10](=[C:11](\[H:20])/[C:12]([H:21])([H:22])[H:23])/[H:19]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('5\tsigma\t13\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](C)C/C=C/C>>*[B:20](*)O.C/C=C/C[C@H](C)[O-:21] 20,21=21
σ_O-H > σ^*_B-O *[B-:20](*)([O:10][H:11])[O:21][C@@H](C)C/C=C/C>>*[B-:20](=[O:10])*.[H+:11].C/C=C/C[C@H](C)[O-:21] 10,11=10,20;20,21=21
6172

---

[R1][B-:2]([R4])([O:5][H:13])[O:3][C@@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[C:9]([H:17])([H:18])/[C:10](=[C:11](\[H:20])/[C:12]([H:21])([H:22])[H:23])/[H:19]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('20\tsigma\t11\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](C)C/C=C/C>>*[B:20](*)O.C/C=C/C[C@H](C)[O-:21] 20,21=21
σ_H-C > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H](C)C/C=[C:11](\[H:10])/C>>*[B-:20](*)([H:10])O.C/[C+:11]=C/C[C@H](C)[O-:21] 10,11=10,20;20,21=21
6172

---

[H:15]/[C:4](=[C:6](/[H:16])\[C:7]([H:17])([H:18])[C@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[O-:2])/[C:3]([H:12])([H:13])[H:14].[H:1][O:5][H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tpi\t6\t2; 7\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/C[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)C/C=C/C.[OH-:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-C C/[CH:20]=[CH:21]/[CH2:22][C@H:23](C)[O-:10].O>>C[C@@H-:23][O:10][CH:20](C)[CH:21]=[CH2:22].O 10=20;20,21=21,22;22,23=23
6175

---

[H:15]/[C:4](=[C:6](/[H:16])\[C:7]([H:17])([H:18])[C@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[O-:2])/[C:3]([H:12])([H:13])[H:14].[H:1][O:5][H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tsigma\t8\t2; 7\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/C[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)C/C=C/C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22](/C=C/C)[C@:21]([H:20])(C)[O-:10].O>>[H-:23].[H:20][O:10][C@:21](=[CH:22]/C=C/C)C.O 10=20;20,21=21,22;22,23=23
6175

---

[H:15]/[C:4](=[C:6](/[H:16])\[C:7]([H:17])([H:18])[C@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[O-:2])/[C:3]([H:12])([H:13])[H:14].[H:10001][O:10005][H:10011].[H:1][O:5][H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsigma\t10001\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/C[C@H](C)[O-:10].O>>[H:20][O:10][C@@H](C)C/C=C/C.O.[OH-:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH:10].[H:20][OH:21].C/C=C/C[C@H](C)[O-]>>[H+:11].[H:20][OH:10].C/C=C/C[C@H](C)[O-].[OH-:21] 10,11=10,20;20,21=21
6177

---

[H:10003][B:10001]([H:10011])[H:10012].[H:3][B:1]([H:11])[H:12].[H:18][C:7]([H:19])([H:20])/[C:6](=[C:5](\[C:10]([H:26])([H:27])[H:28])/[C:4]([H:16])([H:17])[C:2]([H:13])([H:14])[H:15])/[C:8]([H:21])([H:22])[C:9]([H:23])([H:24])[H:25]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '10001\tp\tNone\t0')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].B.CC/[C:20](=[C:21](/C)\CC)/C>>[H:10][C:20](C)(CC)[C:21]([BH2:22])(C)CC.B 10,22=10,20;20,21=21,22
σ_H-B > p_B [H:10][BH2:11].[BH3:20].CC/C(=C(/C)\CC)/C>>[H:10][BH3-:20].[BH2+:11].CC/C(=C(/C)\CC)/C 10,11=10,20
6179

---

[H:3][B:1]([H:11])[H:12].[H:18][C:7]([H:19])([H:20])/[C:6](=[C:5](\[C:10]([H:26])([H:27])[H:28])/[C:4]([H:16])([H:17])[C:2]([H:13])([H:14])[H:15])/[C:8]([H:21])([H:22])[C:9]([H:23])([H:24])[H:25]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('2\tsigma\t4\t2', '5\tpi\t6\t2; 1\tp\tNone\t0')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].CC/[C:20](=[C:21](/C)\CC)/C>>[H:10][C:20](C)(CC)[C:21]([BH2:22])(C)CC 10,22=10,20;20,21=21,22
σ_C-C > π^*_C=C > p_B [BH3:22].[CH3:10][CH2:11]/[C:20](=[C:21](/C)\CC)/C>>[BH3-:22][C:21](C)(CC)[C:20](C)([CH3:10])[CH2+:11] 10,11=10,20;20,21=21,22
6181

---

[H:3][B:1]([H:11])[H:12].[H:18][C:7]([H:19])([H:20])/[C:6](=[C:5](\[C:10]([H:26])([H:27])[H:28])/[C:4]([H:16])([H:17])[C:2]([H:13])([H:14])[H:15])/[C:8]([H:21])([H:22])[C:9]([H:23])([H:24])[H:25]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('2\tsigma\t13\t2', '5\tpi\t6\t2; 1\tp\tNone\t0')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].CC/[C:20](=[C:21](/C)\CC)/C>>[H:10][C:20](C)(CC)[C:21]([BH2:22])(C)CC 10,22=10,20;20,21=21,22
σ_C-H > π^*_C=C > p_B [H:11][CH2:10]C/[C:20](=[C:21](/C)\CC)/C.[BH3:22]>>[H+:11].[BH3-:22][C:21](C)(CC)[C:20]1(C[CH2:10]1)C 10,11=10,20;20,21=21,22
6181

---

[H:3][B:1]([H:11])[H:12].[H:18][C:7]([H:19])([H:20])/[C:6](=[C:5](\[C:10]([H:26])([H:27])[H:28])/[C:4]([H:16])([H:17])[C:2]([H:13])([H:14])[H:15])/[C:8]([H:21])([H:22])[C:9]([H:23])([H:24])[H:25]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('9\tsigma\t8\t2', '5\tpi\t6\t2; 1\tp\tNone\t0')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].CC/[C:20](=[C:21](/C)\CC)/C>>[H:10][C:20](C)(CC)[C:21]([BH2:22])(C)CC 10,22=10,20;20,21=21,22
σ_C-C > π^*_C=C > p_B [BH3:22].CC/[C:20](=[C:21](/C)\[CH2:11][CH3:10])/C>>[BH3-:22][C:21](C)([CH2+:11])[C:20](C)([CH3:10])CC 10,11=10,20;20,21=21,22
6181

---

[R1][B:2]([R4])[C@:5]([C:6]([H:15])([H:16])[H:17])([C:7]([H:18])([H:19])[C:8]([H:20])([H:21])[H:22])[C@:9]([H:10])([C:11]([H:23])([H:24])[H:25])[C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[H:30].[H:31][O:14][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '10\tsigma\t9\t2; 5\tsigma\t6\t2')
n_O > p_B *[B:20](*)[C@](C)(CC)[C@H](C)CC.O[O-:10]>>*[B-:20](*)([C@](C)(CC)[C@H](C)CC)[O:10]O 10=20
n_O > σ^*_H-C > σ^*_C-C *B(*)[C@:22]([CH3:23])(CC)[C@:21]([H:20])(C)CC.O[O-:10]>>*B(*)[C@@:22](=[C@:21](C)CC)CC.[H:20][O:10]O.[CH3-:23] 10=20;20,21=21,22;22,23=23
6184

---

[R1][B:2]([R4])[C@:5]([C:6]([H:15])([H:16])[H:17])([C:7]([H:18])([H:19])[C:8]([H:20])([H:21])[H:22])[C@:9]([H:10])([C:11]([H:23])([H:24])[H:25])[C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[H:30].[H:31][O:14][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('23\tsigma\t11\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@](C)(CC)[C@H](C)CC.O[O-:10]>>*[B-:20](*)([C@](C)(CC)[C@H](C)CC)[O:10]O 10=20
σ_H-C > p_B *[B:20](*)[C@](C)(CC)[C@H]([CH2:11][H:10])CC.O[O-]>>*[B-:20](*)([H:10])[C@](C)(CC)[C@H]([CH2+:11])CC.O[O-] 10,11=10,20
6184

---

[R5][B-:2]([R6])([C@:1]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22])[C@:10]([H:11])([C:12]([H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[H:30])[O:3][O:4][H:31]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '8\tsigma\t9\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@:10](C)(CC)[C@H](C)CC)[O:20][OH:21]>>*[B:11](*)[O:20][C@@:10](C)(CC)[C@H](C)CC.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_C-C *[B-:11](*)([C@:10](C)([CH2:20][CH3:21])[C@H](C)CC)OO>>*[B:11](*)OO.[CH3-:21].CC[C@@H](C)[C@@:10](=[CH2:20])C 10,11=10,20;20,21=21
6187

---

[R5][B-:2]([R6])([C@:1]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22])[C@:10]([H:11])([C:12]([H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[H:30])[O:3][O:4][H:31]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '14\tsigma\t13\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@:10](C)(CC)[C@H](C)CC)[O:20][OH:21]>>*[B:11](*)[O:20][C@@:10](C)(CC)[C@H](C)CC.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_C-C *[B-:11](*)([C@:10](C)(CC)[C@H](C)[CH2:21][CH3:20])OO>>*[B:11](*)OO.CC[C@:10](C)([CH3:20])[C@H](C)[CH2-:21] 10,11=10,20;20,21=21
6187

---

[R5][B-:2]([R6])([C@:1]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22])[C@:10]([H:11])([C:12]([H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[H:30])[O:3][O:4][H:31]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '14\tsigma\t28\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@:10](C)(CC)[C@H](C)CC)[O:20][OH:21]>>*[B:11](*)[O:20][C@@:10](C)(CC)[C@H](C)CC.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_C-H *[B-:11](*)([C@:10](C)(CC)[C@H](C)C[CH2:20][H:21])OO>>*[B:11](*)OO.[H-:21].CC[C@@:10]1([CH2:20]C[C@H]1C)C 10,11=10,20;20,21=21
6187

---

[R5][B-:2]([R6])([C@:1]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22])[C@:10]([H:11])([C:12]([H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[H:30])[O:3][O:4][H:31]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('2\tsigma\t1\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@:10](C)(CC)[C@H](C)CC)[O:20][OH:21]>>*[B:11](*)[O:20][C@@:10](C)(CC)[C@H](C)CC.[OH-:21] 10,11=10,20;20,21=21
σ_B-C > σ^*_O-O *[B-:10](*)([C@:11](C)(CC)[C@H](C)CC)[O:20][OH:21]>>*[B-:10](=[O:20])*.CC[C@@H](C)[C@+:11](C)CC.[OH-:21] 10,11=10,20;20,21=21
6187

---

[R5][B-:2]([R6])([C@:1]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22])[C@:10]([H:11])([C:12]([H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[H:30])[O:3][O:4][H:31]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('14\tsigma\t13\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@:10](C)(CC)[C@H](C)CC)[O:20][OH:21]>>*[B:11](*)[O:20][C@@:10](C)(CC)[C@H](C)CC.[OH-:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_O-O *[B-](*)([C@](C)(CC)[C@H](C)[CH2:11][CH3:10])[O:20][OH:21]>>*[B-](*)([C@](C)(CC)[C@H](C)[CH2+:11])[O:20][CH3:10].[OH-:21] 10,11=10,20;20,21=21
6187

---

[R5][B-:2]([R6])([C@:1]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22])[C@:10]([H:11])([C:12]([H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[H:30])[O:3][O:4][H:31].[R10005][B-:10002]([R10006])([C@:10001]([C:10007]([H:10015])([H:10016])[H:10017])([C:10008]([H:10018])([H:10019])[C:10009]([H:10020])([H:10021])[H:10022])[C@:10010]([H:10011])([C:10012]([H:10023])([H:10024])[H:10025])[C:10013]([H:10026])([H:10027])[C:10014]([H:10028])([H:10029])[H:10030])[O:10003][O:10004][H:10031]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '10001\tsigma\t10010\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@:10](C)(CC)[C@H](C)CC)[O:20][OH:21].*[B-](*)([C@](C)(CC)[C@H](C)CC)OO>>*[B:11](*)[O:20][C@@:10](C)(CC)[C@H](C)CC.*[B-](*)([C@](C)(CC)[C@H](C)CC)OO.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_C-C *[B-:11](*)([C@:10](C)(CC)[C@H](C)CC)OO.*[B-](*)([C@:20](C)(CC)[C@H:21](C)CC)OO>>*[B:11](*)OO.*[B-](*)([C@@:20](C)(CC)[C@@:10](C)(CC)[C@H](C)CC)OO.CC[C@H-:21]C 10,11=10,20;20,21=21
6188

---

[R5][B-:2]([R6])([C@:1]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22])[C@:10]([H:11])([C:12]([H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[H:30])[O:3][O:4][H:31].[R10005][B-:10002]([R10006])([C@:10001]([C:10007]([H:10015])([H:10016])[H:10017])([C:10008]([H:10018])([H:10019])[C:10009]([H:10020])([H:10021])[H:10022])[C@:10010]([H:10011])([C:10012]([H:10023])([H:10024])[H:10025])[C:10013]([H:10026])([H:10027])[C:10014]([H:10028])([H:10029])[H:10030])[O:10003][O:10004][H:10031]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '10015\tsigma\t10007\t2; 10001\tsigma\t10010\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@:10](C)(CC)[C@H](C)CC)[O:20][OH:21].*[B-](*)([C@](C)(CC)[C@H](C)CC)OO>>*[B:11](*)[O:20][C@@:10](C)(CC)[C@H](C)CC.*[B-](*)([C@](C)(CC)[C@H](C)CC)OO.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-C > σ^*_C-C *[B-:11](*)([C@:10](C)(CC)[C@H](C)CC)OO.*[B-](*)([C@:22]([CH2:21][H:20])(CC)[C@H:23](C)CC)OO>>*[B:11](*)OO.*[B-](*)([C@@:22](=[CH2:21])CC)OO.[H:20][C@@:10](C)(CC)[C@H](C)CC.CC[C@H-:23]C 10,11=10,20;20,21=21,22;22,23=23
6188

---

[R1][B:2]([R3])[O:5][C@:6]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22])[C@:10]([H:11])([C:12]([H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[H:30].[H:31][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > p_B *[B:20](*)O[C@](C)(CC)[C@H](C)CC.[OH-:10]>>*[B-:20](*)([OH:10])O[C@](C)(CC)[C@H](C)CC 10=20
n_O > σ^*_C-H *B(*)O[C@](C)(CC)[C@:20]([H:21])(C)CC.[OH-:10]>>*B(*)O[C@](C)(CC)[C@@:20](C)(CC)[OH:10].[H-:21] 10=20;20,21=21
6190

---

[R1][B:2]([R3])[O:5][C@:6]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22])[C@:10]([H:11])([C:12]([H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[H:30].[H:31][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('8\tsigma\t9\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@](C)(CC)[C@H](C)CC.[OH-:10]>>*[B-:20](*)([OH:10])O[C@](C)(CC)[C@H](C)CC 10=20
σ_C-C > p_B *[B:20](*)O[C@](C)([CH2:10][CH3:11])[C@H](C)CC.[OH-]>>*[B-:20]1([CH2:10][C@](O1)(C)[C@H](C)CC)*.[CH3+:11].[OH-] 10,11=10,20
6190

---

[R1][B:2]([R3])[O:5][C@:6]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22])[C@:10]([H:11])([C:12]([H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[H:30].[H:31][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('8\tsigma\t18\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@](C)(CC)[C@H](C)CC.[OH-:10]>>*[B-:20](*)([OH:10])O[C@](C)(CC)[C@H](C)CC 10=20
σ_C-H > p_B *[B:20](*)O[C@](C)([CH:10]([H:11])C)[C@H](C)CC.[OH-]>>*[B-:20]1([CH:10]([C@](O1)(C)[C@H](C)CC)C)*.[H+:11].[OH-] 10,11=10,20
6190

---

[R1][B:2]([R3])[O:5][C@:6]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22])[C@:10]([H:11])([C:12]([H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[H:30].[H:31][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('9\tsigma\t20\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@](C)(CC)[C@H](C)CC.[OH-:10]>>*[B-:20](*)([OH:10])O[C@](C)(CC)[C@H](C)CC 10=20
σ_C-H > p_B *[B:20](*)O[C@](C)(C[CH2:10][H:11])[C@H](C)CC.[OH-]>>*[B-:20]1([CH2:10]C[C@](O1)(C)[C@H](C)CC)*.[H+:11].[OH-] 10,11=10,20
6190

---

[R1][B-:2]([R4])([O:5][H:15])[O:3][C@:6]([C:7]([H:16])([H:17])[H:18])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23])[C@:10]([H:11])([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[H:31]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '7\tsigma\t16\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@](C)(CC)[C@H](C)CC>>*[B:20](*)O.CC[C@@H](C)[C@@](C)(CC)[O-:21] 20,21=21
σ_B-O > σ^*_C-H *[B-:10](*)(O)[O:11][C@]([CH2:20][H:21])(CC)[C@H](C)CC>>*[B-:10](*)([CH2:20][C@@](CC)([C@H](C)CC)[O+:11])O.[H-:21] 10,11=10,20;20,21=21
6193

---

[R1][B-:2]([R4])([O:5][H:15])[O:3][C@:6]([C:7]([H:16])([H:17])[H:18])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23])[C@:10]([H:11])([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[H:31]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('13\tsigma\t10\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@](C)(CC)[C@H](C)CC>>*[B:20](*)O.CC[C@@H](C)[C@@](C)(CC)[O-:21] 20,21=21
σ_C-C > σ^*_B-O *[B-:20](*)(O)[O:21][C@](C)(CC)[C@H:11](C)[CH2:10]C>>*[B-:20](*)([CH2:10]C)O.CC[C@](C)([C@@H+:11]C)[O-:21] 10,11=10,20;20,21=21
6193

---

[R1][B-:2]([R4])([O:5][H:15])[O:3][C@:6]([C:7]([H:16])([H:17])[H:18])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23])[C@:10]([H:11])([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[H:31].[R10001][B-:10002]([R10004])([O:10005][H:10015])[O:10003][C@:10006]([C:10007]([H:10016])([H:10017])[H:10018])([C:10008]([H:10019])([H:10020])[C:10009]([H:10021])([H:10022])[H:10023])[C@:10010]([H:10011])([C:10012]([H:10024])([H:10025])[H:10026])[C:10013]([H:10027])([H:10028])[C:10014]([H:10029])([H:10030])[H:10031]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '10015\tsigma\t10005\t2; 10002\tsigma\t10003\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@](C)(CC)[C@H](C)CC.*[B-](*)(O)O[C@](C)(CC)[C@H](C)CC>>*[B:20](*)O.*[B-](*)(O)O[C@](C)(CC)[C@H](C)CC.CC[C@@H](C)[C@@](C)(CC)[O-:21] 20,21=21
σ_B-O > σ^*_H-O > σ^*_B-O *[B-:10](*)(O)[O:11][C@](C)(CC)[C@H](C)CC.*[B-:22](*)([O:21][H:20])[O:23][C@](C)(CC)[C@H](C)CC>>*[B-:22](=[O:21])*.*[B-:10](*)([H:20])O.CC[C@@H](C)[C@@](C)(CC)[O-:23].CC[C@@H](C)[C@@](C)(CC)[O+:11] 10,11=10,20;20,21=21,22;22,23=23
6194

---

[R1][B-:2]([R4])([O:5][H:15])[O:3][C@:6]([C:7]([H:16])([H:17])[H:18])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23])[C@:10]([H:11])([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[H:31].[R10001][B-:10002]([R10004])([O:10005][H:10015])[O:10003][C@:10006]([C:10007]([H:10016])([H:10017])[H:10018])([C:10008]([H:10019])([H:10020])[C:10009]([H:10021])([H:10022])[H:10023])[C@:10010]([H:10011])([C:10012]([H:10024])([H:10025])[H:10026])[C:10013]([H:10027])([H:10028])[C:10014]([H:10029])([H:10030])[H:10031]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@](C)(CC)[C@H](C)CC.*[B-](*)(O)O[C@](C)(CC)[C@H](C)CC>>*[B:20](*)O.*[B-](*)(O)O[C@](C)(CC)[C@H](C)CC.CC[C@@H](C)[C@@](C)(CC)[O-:21] 20,21=21
σ_B- > σ^*_B-O *[B-:20](*)(O)[O:21][C@](C)(CC)[C@H](C)CC.*[B-:10]([R11])(O)O[C@](C)(CC)[C@H](C)CC>>*[B-:20](*)([B-:10](*)(O)O[C@](C)(CC)[C@H](C)CC)O.[R11].CC[C@@H](C)[C@@](C)(CC)[O-:21] 10,11=10,20;20,21=21
6195

---

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C@@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C@@:9]([C:10]([H:22])([H:23])[H:24])([C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[H:29])[O-:2].[H:1][O:5][H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H](C)[C@@](C)(CC)[O-:10]>>[H:20][O:10][C@](C)(CC)[C@H](C)CC.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@@H](C)[C@@](C)([CH2:20][CH3:21])[O-:10].O>>[CH3-:21].CC[C@@H](C)[C@]1([CH2:20][O:10]1)C.O 10=20;20,21=21
6196

---

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C@@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C@@:9]([C:10]([H:22])([H:23])[H:24])([C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[H:29])[O-:2].[H:1][O:5][H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H](C)[C@@](C)(CC)[O-:10]>>[H:20][O:10][C@](C)(CC)[C@H](C)CC.[OH-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH:21].CC[C@@H](C)[C@@:11](C)(CC)[O-:10]>>[H:20][O-:10].CC[C@@H](C)[C@@+:11](C)CC.[OH-:21] 10,11=10,20;20,21=21
6196

---

[R1][B:2]([R4])[C@@:5]([C:6]([H:15])([H:16])[H:17])([C:7]([H:18])([H:19])[C:8]([H:20])([H:21])[H:22])[C@@:9]([H:10])([C:11]([H:23])([H:24])[H:25])[C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[H:30].[H:31][O:14][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '6\tsigma\t15\t2')
n_O > p_B *[B:20](*)[C@@](C)(CC)[C@@H](C)CC.O[O-:10]>>*[B-:20](*)([C@@](C)(CC)[C@@H](C)CC)[O:10]O 10=20
n_O > σ^*_C-H *B(*)[C@@]([CH2:20][H:21])(CC)[C@@H](C)CC.O[O-:10]>>*B(*)[C@](CC)([CH2:20][O:10]O)[C@@H](C)CC.[H-:21] 10=20;20,21=21
6199

---

[R1][B:2]([R4])[C@@:5]([C:6]([H:15])([H:16])[H:17])([C:7]([H:18])([H:19])[C:8]([H:20])([H:21])[H:22])[C@@:9]([H:10])([C:11]([H:23])([H:24])[H:25])[C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[H:30].[H:31][O:14][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '23\tsigma\t11\t2; 9\tsigma\t5\t2')
n_O > p_B *[B:20](*)[C@@](C)(CC)[C@@H](C)CC.O[O-:10]>>*[B-:20](*)([C@@](C)(CC)[C@@H](C)CC)[O:10]O 10=20
n_O > σ^*_H-C > σ^*_C-C *B(*)[C@@:23](C)(CC)[C@@H:22]([CH2:21][H:20])CC.O[O-:10]>>*B(*)[C@@-:23](C)CC.[H:20][O:10]O.CC[C@@H:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
6199

---

[R1][B:2]([R4])[C@@:5]([C:6]([H:15])([H:16])[H:17])([C:7]([H:18])([H:19])[C:8]([H:20])([H:21])[H:22])[C@@:9]([H:10])([C:11]([H:23])([H:24])[H:25])[C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[H:30].[H:31][O:14][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '23\tsigma\t11\t2; 9\tsigma\t10\t2')
n_O > p_B *[B:20](*)[C@@](C)(CC)[C@@H](C)CC.O[O-:10]>>*[B-:20](*)([C@@](C)(CC)[C@@H](C)CC)[O:10]O 10=20
n_O > σ^*_H-C > σ^*_C-H *B(*)[C@@](C)(CC)[C@@:22]([H:23])([CH2:21][H:20])CC.O[O-:10]>>*B(*)[C@@](C)(CC)[C@@:22](=[CH2:21])CC.[H-:23].[H:20][O:10]O 10=20;20,21=21,22;22,23=23
6199

---

[R1][B:2]([R4])[C@@:5]([C:6]([H:15])([H:16])[H:17])([C:7]([H:18])([H:19])[C:8]([H:20])([H:21])[H:22])[C@@:9]([H:10])([C:11]([H:23])([H:24])[H:25])[C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[H:30].[R10001][B:10002]([R10004])[C@@:10005]([C:10006]([H:10015])([H:10016])[H:10017])([C:10007]([H:10018])([H:10019])[C:10008]([H:10020])([H:10021])[H:10022])[C@@:10009]([H:10010])([C:10011]([H:10023])([H:10024])[H:10025])[C:10012]([H:10026])([H:10027])[C:10013]([H:10028])([H:10029])[H:10030].[H:31][O:14][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('10002\tsigma\t10001\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@@](C)(CC)[C@@H](C)CC.*B(*)[C@@](C)(CC)[C@@H](C)CC.O[O-:10]>>*B(*)[C@@](C)(CC)[C@@H](C)CC.*[B-:20](*)([C@@](C)(CC)[C@@H](C)CC)[O:10]O 10=20
σ_B- > p_B *[B:20](*)[C@@](C)(CC)[C@@H](C)CC.*[B:10]([R11])[C@@](C)(CC)[C@@H](C)CC.O[O-]>>*[B:10]([B-:20](*)(*)[C@@](C)(CC)[C@@H](C)CC)[C@@](C)(CC)[C@@H](C)CC.[R11].O[O-] 10,11=10,20
6201

---

[R5][B-:2]([R6])([C@@:1]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22])[C@@:10]([H:11])([C:12]([H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[H:30])[O:3][O:4][H:31]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '13\tsigma\t26\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@:10](C)(CC)[C@@H](C)CC)[O:20][OH:21]>>*[B:11](*)[O:20][C@:10](C)(CC)[C@@H](C)CC.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_C-H *[B-:11](*)([C@@:10](C)(CC)[C@@H](C)[CH:20]([H:21])C)OO>>*[B:11](*)OO.[H-:21].CC[C@@:10]1([C@H]([CH:20]1C)C)C 10,11=10,20;20,21=21
6202

---

[R5][B-:2]([R6])([C@@:1]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22])[C@@:10]([H:11])([C:12]([H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[H:30])[O:3][O:4][H:31]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('2\tsigma\t1\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@:10](C)(CC)[C@@H](C)CC)[O:20][OH:21]>>*[B:11](*)[O:20][C@:10](C)(CC)[C@@H](C)CC.[OH-:21] 10,11=10,20;20,21=21
σ_B-C > σ^*_O-O *[B-:10](*)([C@@:11](C)(CC)[C@@H](C)CC)[O:20][OH:21]>>*[B-:10](=[O:20])*.CC[C@H](C)[C@@+:11](C)CC.[OH-:21] 10,11=10,20;20,21=21
6202

---

[R5][B-:2]([R6])([C@@:1]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22])[C@@:10]([H:11])([C:12]([H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[H:30])[O:3][O:4][H:31]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('11\tsigma\t10\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@:10](C)(CC)[C@@H](C)CC)[O:20][OH:21]>>*[B:11](*)[O:20][C@:10](C)(CC)[C@@H](C)CC.[OH-:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_O-O *[B-](*)([C@@](C)(CC)[C@@:11]([H:10])(C)CC)[O:20][OH:21]>>*[B-](*)([C@@](C)(CC)[C@@+:11](C)CC)[O:20][H:10].[OH-:21] 10,11=10,20;20,21=21
6202

---

[R1][B:2]([R3])[O:5][C@@:6]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22])[C@@:10]([H:11])([C:12]([H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[H:30].[H:31][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '11\tsigma\t10\t2; 6\tsigma\t5\t2')
n_O > p_B *[B:20](*)O[C@@](C)(CC)[C@@H](C)CC.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@](C)(CC)[C@@H](C)CC 10=20
n_O > σ^*_H-C > σ^*_C-O *B(*)[O:23][C@@:22](C)(CC)[C@@:21]([H:20])(C)CC.[OH-:10]>>*B(*)[O-:23].[H:20][OH:10].CC[C@:22](=[C@@:21](C)CC)C 10=20;20,21=21,22;22,23=23
6205

---

[R1][B:2]([R3])[O:5][C@@:6]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22])[C@@:10]([H:11])([C:12]([H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[H:30].[H:31][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '26\tsigma\t13\t2; 10\tsigma\t6\t2')
n_O > p_B *[B:20](*)O[C@@](C)(CC)[C@@H](C)CC.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@](C)(CC)[C@@H](C)CC 10=20
n_O > σ^*_H-C > σ^*_C-C *B(*)O[C@@:23](C)(CC)[C@@H:22](C)[CH:21]([H:20])C.[OH-:10]>>*B(*)O[C@@-:23](C)CC.[H:20][OH:10].C[C@@H:22]=[CH:21]C 10=20;20,21=21,22;22,23=23
6205

---

[R1][B:2]([R3])[O:5][C@@:6]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22])[C@@:10]([H:11])([C:12]([H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[H:30].[H:31][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('8\tsigma\t6\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@@](C)(CC)[C@@H](C)CC.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@](C)(CC)[C@@H](C)CC 10=20
σ_C-C > p_B *[B:20](*)O[C@@:11](C)([CH2:10]C)[C@@H](C)CC.[OH-]>>*[B-:20](*)([CH2:10]C)O[C@@+:11](C)[C@@H](C)CC.[OH-] 10,11=10,20
6205

---

[R1][B:2]([R3])[O:5][C@@:6]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[H:22])[C@@:10]([H:11])([C:12]([H:23])([H:24])[H:25])[C:13]([H:26])([H:27])[C:14]([H:28])([H:29])[H:30].[H:31][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('8\tsigma\t9\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@@](C)(CC)[C@@H](C)CC.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@](C)(CC)[C@@H](C)CC 10=20
σ_C-C > p_B *[B:20](*)O[C@@](C)([CH2:10][CH3:11])[C@@H](C)CC.[OH-]>>*[B-:20]1([CH2:10][C@@](O1)(C)[C@@H](C)CC)*.[CH3+:11].[OH-] 10,11=10,20
6205

---

[R1][B-:2]([R4])([O:5][H:15])[O:3][C@@:6]([C:7]([H:16])([H:17])[H:18])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23])[C@@:10]([H:11])([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[H:31]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '9\tsigma\t8\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@](C)(CC)[C@@H](C)CC>>*[B:20](*)O.CC[C@H](C)[C@](C)(CC)[O-:21] 20,21=21
σ_B-O > σ^*_C-C *[B-:10](*)(O)[O:11][C@@](C)([CH2:21][CH3:20])[C@@H](C)CC>>*[B-:10](*)([CH3:20])O.CC[C@H](C)[C@](C)([CH2-:21])[O+:11] 10,11=10,20;20,21=21
6208

---

[R1][B-:2]([R4])([O:5][H:15])[O:3][C@@:6]([C:7]([H:16])([H:17])[H:18])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23])[C@@:10]([H:11])([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[H:31]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '12\tsigma\t10\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@](C)(CC)[C@@H](C)CC>>*[B:20](*)O.CC[C@H](C)[C@](C)(CC)[O-:21] 20,21=21
σ_B-O > σ^*_C-C *[B-:10](*)(O)[O:11][C@@](C)(CC)[C@@H:21]([CH3:20])CC>>*[B-:10](*)([CH3:20])O.CC[C@@H-:21][C@](C)(CC)[O+:11] 10,11=10,20;20,21=21
6208

---

[R1][B-:2]([R4])([O:5][H:15])[O:3][C@@:6]([C:7]([H:16])([H:17])[H:18])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23])[C@@:10]([H:11])([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[H:31]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('10\tsigma\t13\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@](C)(CC)[C@@H](C)CC>>*[B:20](*)O.CC[C@H](C)[C@](C)(CC)[O-:21] 20,21=21
σ_C-C > σ^*_B-O *[B-:20](*)(O)[O:21][C@@](C)(CC)[C@@H:10](C)[CH2:11]C>>*[B-:20](*)([C@H:10](C)[C@](C)(CC)[O-:21])O.C[CH2+:11] 10,11=10,20;20,21=21
6208

---

[R1][B-:2]([R4])([O:5][H:15])[O:3][C@@:6]([C:7]([H:16])([H:17])[H:18])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23])[C@@:10]([H:11])([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[H:31].[R10001][B-:10002]([R10004])([O:10005][H:10015])[O:10003][C@@:10006]([C:10007]([H:10016])([H:10017])[H:10018])([C:10008]([H:10019])([H:10020])[C:10009]([H:10021])([H:10022])[H:10023])[C@@:10010]([H:10011])([C:10012]([H:10024])([H:10025])[H:10026])[C:10013]([H:10027])([H:10028])[C:10014]([H:10029])([H:10030])[H:10031]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '10015\tsigma\t10005\t2; 10002\tsigma\t10001\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@](C)(CC)[C@@H](C)CC.*[B-](*)(O)O[C@@](C)(CC)[C@@H](C)CC>>*[B:20](*)O.*[B-](*)(O)O[C@@](C)(CC)[C@@H](C)CC.CC[C@H](C)[C@](C)(CC)[O-:21] 20,21=21
σ_B-O > σ^*_H-O > σ^*_B- *[B-:10](*)(O)[O:11][C@@](C)(CC)[C@@H](C)CC.*[B-:22]([R23])([O:21][H:20])O[C@@](C)(CC)[C@@H](C)CC>>*[B-:22](=[O:21])O[C@@](C)(CC)[C@@H](C)CC.*[B-:10](*)([H:20])O.[R23].CC[C@H](C)[C@](C)(CC)[O+:11] 10,11=10,20;20,21=21,22;22,23=23
6209

---

[R1][B-:2]([R4])([O:5][H:15])[O:3][C@@:6]([C:7]([H:16])([H:17])[H:18])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23])[C@@:10]([H:11])([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[H:31].[R10001][B-:10002]([R10004])([O:10005][H:10015])[O:10003][C@@:10006]([C:10007]([H:10016])([H:10017])[H:10018])([C:10008]([H:10019])([H:10020])[C:10009]([H:10021])([H:10022])[H:10023])[C@@:10010]([H:10011])([C:10012]([H:10024])([H:10025])[H:10026])[C:10013]([H:10027])([H:10028])[C:10014]([H:10029])([H:10030])[H:10031]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '10003\tsigma\t10006\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@](C)(CC)[C@@H](C)CC.*[B-](*)(O)O[C@@](C)(CC)[C@@H](C)CC>>*[B:20](*)O.*[B-](*)(O)O[C@@](C)(CC)[C@@H](C)CC.CC[C@H](C)[C@](C)(CC)[O-:21] 20,21=21
σ_B-O > σ^*_O-C *[B-:10](*)(O)[O:11][C@@](C)(CC)[C@@H](C)CC.*[B-](*)(O)[O:20][C@@:21](C)(CC)[C@@H](C)CC>>*[B-:10](*)(O)[O:20][B-](*)(*)O.CC[C@H](C)[C@@-:21](C)CC.CC[C@H](C)[C@](C)(CC)[O+:11] 10,11=10,20;20,21=21
6209

---

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C@:9]([C:10]([H:22])([H:23])[H:24])([C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[H:29])[O-:2].[H:1][O:5][H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2; 4\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@H](C)[C@](C)(CC)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)CC.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22](C)[C@:21]([H:20])(C)[C@](C)(CC)[O-:10].O>>[H-:23].[H:20][O:10][C@@](C)(CC)[C@:21](=[CH:22]C)C.O 10=20;20,21=21,22;22,23=23
6211

---

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C@:9]([C:10]([H:22])([H:23])[H:24])([C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[H:29])[O-:2].[H:1][O:5][H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@H](C)[C@](C)(CC)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)CC.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@](CC)([C@@H](C)CC)[O-:10].O>>[H-:21].CC[C@H](C)[C@]1([CH2:20][O:10]1)CC.O 10=20;20,21=21
6211

---

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C@:9]([C:10]([H:22])([H:23])[H:24])([C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[H:29])[O-:2].[H:1][O:5][H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t14\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@H](C)[C@](C)(CC)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)CC.[OH-:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH2:10]C[C@H](C)[C@](C)(CC)[O-].[H:20][OH:21]>>[H+:11].[H:20][CH2:10]C[C@H](C)[C@](C)(CC)[O-].[OH-:21] 10,11=10,20;20,21=21
6211

---

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C@:9]([C:10]([H:22])([H:23])[H:24])([C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[H:29])[O-:2].[H:1][O:5][H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@H](C)[C@](C)(CC)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)CC.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CC[C@H:10](C)[C@:11](C)(CC)[O-]>>[H][C@@:10]([H:20])(C)CC.CC[C@@+:11](C)[O-].[OH-:21] 10,11=10,20;20,21=21
6211

---

[H:3][B:1]([H:12])[H:13].[H:23][C:6]1=[C:5]([C:10]([C:9]([C@@:7]1([H:8])[C:4]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])([H:19])[H:20])([H:21])[H:22])[C:11]([H:24])([H:25])[H:26]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '2\tsigma\t4\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].CC[C@@H]1CC[C:20](=[CH:21]1)C>>[H:10][C:20]1(CC[C@H]([CH:21]1[BH2:22])CC)C 10,22=10,20;20,21=21,22
σ_H-B > σ^*_C-C [H:10][BH2:11].[CH3:20][CH2:21][C@@H]1CCC(=C1)C>>[H:10][CH3:20].[BH2+:11].CC1=C[C@@H](CC1)[CH2-:21] 10,11=10,20;20,21=21
6214

---

[H:3][B:1]([H:12])[H:13].[H:23][C:6]1=[C:5]([C:10]([C:9]([C@@:7]1([H:8])[C:4]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])([H:19])[H:20])([H:21])[H:22])[C:11]([H:24])([H:25])[H:26]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '8\tsigma\t7\t2; 9\tsigma\t10\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].CC[C@@H]1CC[C:20](=[CH:21]1)C>>[H:10][C:20]1(CC[C@H]([CH:21]1[BH2:22])CC)C 10,22=10,20;20,21=21,22
σ_H-B > σ^*_H-C > σ^*_C-C [H:10][BH2:11].[H:20][C@:21]1([CH2:22][CH2:23]C(=C1)C)CC>>[H:10][H:20].[BH2+:11].CC[C@:21](=[CH2:22])C=C(C)[CH2-:23] 10,11=10,20;20,21=21,22;22,23=23
6214

---

[H:3][B:1]([H:12])[H:13].[H:23][C:6]1=[C:5]([C:10]([C:9]([C@@:7]1([H:8])[C:4]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])([H:19])[H:20])([H:21])[H:22])[C:11]([H:24])([H:25])[H:26]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('10\tsigma\t9\t2', '5\tpi\t6\t2; 1\tp\tNone\t0')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].CC[C@@H]1CC[C:20](=[CH:21]1)C>>[H:10][C:20]1(CC[C@H]([CH:21]1[BH2:22])CC)C 10,22=10,20;20,21=21,22
σ_C-C > π^*_C=C > p_B [BH3:22].CC[C@@H]1[CH2:11][CH2:10][C:20](=[CH:21]1)C>>[BH3-:22][CH:21]([C@@H]([CH2+:11])CC)[C:20](=[CH2:10])C 10,11=10,20;20,21=21,22
6214

---

[H:3][B:1]([H:12])[H:13].[H:23][C:6]1=[C:5]([C:10]([C:9]([C@@:7]1([H:8])[C:4]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])([H:19])[H:20])([H:21])[H:22])[C:11]([H:24])([H:25])[H:26]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '2\tsigma\t14\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].CC[C@@H]1CC[C:20](=[CH:21]1)C>>[H:10][C:20]1(CC[C@H]([CH:21]1[BH2:22])CC)C 10,22=10,20;20,21=21,22
σ_H-B > σ^*_C-H [H:10][BH2:11].[H:21][CH2:20]C[C@@H]1CCC(=C1)C>>[H-:21].[H:10][CH2:20]C[C@@H]1CCC(=C1)C.[BH2+:11] 10,11=10,20;20,21=21
6217

---

[H:3][B:1]([H:12])[H:13].[H:23][C:6]1=[C:5]([C:10]([C:9]([C@@:7]1([H:8])[C:4]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])([H:19])[H:20])([H:21])[H:22])[C:11]([H:24])([H:25])[H:26]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '23\tsigma\t6\t2; 7\tsigma\t4\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].CC[C@@H]1CC[C:20](=[CH:21]1)C>>[H:10][C:20]1(CC[C@H]([CH:21]1[BH2:22])CC)C 10,22=10,20;20,21=21,22
σ_H-B > σ^*_H-C > σ^*_C-C [H:10][BH2:11].[H:20][C:21]1=C(CC[C@H:22]1[CH2:23]C)C>>[H:10][H:20].[BH2+:11].C[CH2-:23].CC1=[C:21]=[C@H:22]CC1 10,11=10,20;20,21=21,22;22,23=23
6217

---

[H:3][B:1]([H:12])[H:13].[H:23][C:6]1=[C:5]([C:10]([C:9]([C@@:7]1([H:8])[C:4]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])([H:19])[H:20])([H:21])[H:22])[C:11]([H:24])([H:25])[H:26]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '8\tsigma\t7\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].CC[C@@H]1CC[C:20](=[CH:21]1)C>>[H:10][C:20]1(CC[C@H]([CH:21]1[BH2:22])CC)C 10,22=10,20;20,21=21,22
σ_H-B > σ^*_H-C [H:10][BH2:11].[H:20][C@:21]1(CCC(=C1)C)CC>>[H:10][H:20].[BH2+:11].CC[C@@-:21]1CCC(=C1)C 10,11=10,20;20,21=21
6217

---

[H:3][B:1]([H:12])[H:13].[H:23][C:6]1=[C:5]([C:10]([C:9]([C@@:7]1([H:8])[C:4]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])([H:19])[H:20])([H:21])[H:22])[C:11]([H:24])([H:25])[H:26]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '21\tsigma\t10\t2; 9\tsigma\t19\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].CC[C@@H]1CC[C:20](=[CH:21]1)C>>[H:10][C:20]1(CC[C@H]([CH:21]1[BH2:22])CC)C 10,22=10,20;20,21=21,22
σ_H-B > σ^*_H-C > σ^*_C-H [H:10][BH2:11].[H:23][CH:22]1[CH:21](C(=C[C@@H]1CC)C)[H:20]>>[H-:23].[H:10][H:20].[BH2+:11].CC[C@@H]1[CH:22]=[CH:21]C(=C1)C 10,11=10,20;20,21=21,22;22,23=23
6217

---

[H:3][B:1]([H:12])[H:13].[H:23][C:6]1=[C:5]([C:10]([C:9]([C@@:7]1([H:8])[C:4]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])([H:19])[H:20])([H:21])[H:22])[C:11]([H:24])([H:25])[H:26]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '10\tsigma\t9\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].CC[C@@H]1CC[C:20](=[CH:21]1)C>>[H:10][C:20]1(CC[C@H]([CH:21]1[BH2:22])CC)C 10,22=10,20;20,21=21,22
σ_H-B > σ^*_C-C [H:10][BH2:11].CC[C@@H]1[CH2:21][CH2:20]C(=C1)C>>[H:10][CH2:20]C(=C[C@@H]([CH2-:21])CC)C.[BH2+:11] 10,11=10,20;20,21=21
6217

---

[H:3][B:1]([H:12])[H:13].[H:23][C:6]1=[C:5]([C:10]([C:9]([C@@:7]1([H:8])[C:4]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])([H:19])[H:20])([H:21])[H:22])[C:11]([H:24])([H:25])[H:26]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '14\tsigma\t2\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].CC[C@@H]1CC[C:20](=[CH:21]1)C>>[H:10][C:20]1(CC[C@H]([CH:21]1[BH2:22])CC)C 10,22=10,20;20,21=21,22
σ_H-B > σ^*_H-C [H:10][BH2:11].[H:20][CH2:21]C[C@@H]1CCC(=C1)C>>[H:10][H:20].[BH2+:11].CC1=C[C@@H](CC1)C[CH2-:21] 10,11=10,20;20,21=21
6217

---

[R1][B:2]([R4])[C@:5]1([C@:7]([C:9]([C:10]([C@@:11]1([H:12])[C:13]([H:21])([H:22])[C:14]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:8])[C:15]([H:26])([H:27])[H:28])[H:6].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '12\tsigma\t11\t2; 5\tsigma\t6\t2')
n_O > p_B *[B:20](*)[C@H]1[C@@H](CC[C@H]1CC)C.O[O-:10]>>*[B-:20](*)([C@H]1[C@@H](CC[C@H]1CC)C)[O:10]O 10=20
n_O > σ^*_H-C > σ^*_C-H *B(*)[C@:22]1([C@@H](CC[C@@:21]1([H:20])CC)C)[H:23].O[O-:10]>>*B(*)[C@:22]1=[C@@:21](CC[C@H]1C)CC.[H-:23].[H:20][O:10]O 10=20;20,21=21,22;22,23=23
6220

---

[R1][B:2]([R4])[C@:5]1([C@:7]([C:9]([C:10]([C@@:11]1([H:12])[C:13]([H:21])([H:22])[C:14]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:8])[C:15]([H:26])([H:27])[H:28])[H:6].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '6\tsigma\t5\t2; 7\tsigma\t15\t2')
n_O > p_B *[B:20](*)[C@H]1[C@@H](CC[C@H]1CC)C.O[O-:10]>>*[B-:20](*)([C@H]1[C@@H](CC[C@H]1CC)C)[O:10]O 10=20
n_O > σ^*_H-C > σ^*_C-C *B(*)[C@:21]1([C@@H:22](CC[C@H]1CC)[CH3:23])[H:20].O[O-:10]>>*B(*)[C@:21]1=[C@H:22]CC[C@H]1CC.[H:20][O:10]O.[CH3-:23] 10=20;20,21=21,22;22,23=23
6220

---

[R1][B:2]([R4])[C@:5]1([C@:7]([C:9]([C:10]([C@@:11]1([H:12])[C:13]([H:21])([H:22])[C:14]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:8])[C:15]([H:26])([H:27])[H:28])[H:6].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '8\tsigma\t7\t2; 9\tsigma\t10\t2')
n_O > p_B *[B:20](*)[C@H]1[C@@H](CC[C@H]1CC)C.O[O-:10]>>*[B-:20](*)([C@H]1[C@@H](CC[C@H]1CC)C)[O:10]O 10=20
n_O > σ^*_H-C > σ^*_C-C *B(*)[C@@H]1[C@@H]([CH2:23][CH2:22][C@@:21]1([H:20])C)CC.O[O-:10]>>*B(*)[C@H]([C@@H]([CH2-:23])CC)[C@@:21](=[CH2:22])C.[H:20][O:10]O 10=20;20,21=21,22;22,23=23
6220

---

[R1][B:2]([R4])[C@:5]1([C@:7]([C:9]([C:10]([C@@:11]1([H:12])[C:13]([H:21])([H:22])[C:14]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:8])[C:15]([H:26])([H:27])[H:28])[H:6].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '13\tsigma\t11\t2')
n_O > p_B *[B:20](*)[C@H]1[C@@H](CC[C@H]1CC)C.O[O-:10]>>*[B-:20](*)([C@H]1[C@@H](CC[C@H]1CC)C)[O:10]O 10=20
n_O > σ^*_C-C *B(*)[C@H]1[C@@H](CC[C@H:21]1[CH2:20]C)C.O[O-:10]>>*B(*)[C@@H]1[C@H-:21]CC[C@H]1C.C[CH2:20][O:10]O 10=20;20,21=21
6220

---

[R1][B:2]([R4])[C@:5]1([C@:7]([C:9]([C:10]([C@@:11]1([H:12])[C:13]([H:21])([H:22])[C:14]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:8])[C:15]([H:26])([H:27])[H:28])[H:6].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '13\tsigma\t21\t2')
n_O > p_B *[B:20](*)[C@H]1[C@@H](CC[C@H]1CC)C.O[O-:10]>>*[B-:20](*)([C@H]1[C@@H](CC[C@H]1CC)C)[O:10]O 10=20
n_O > σ^*_C-H *B(*)[C@H]1[C@@H](CC[C@H]1[CH:20]([H:21])C)C.O[O-:10]>>*B(*)[C@H]1[C@@H](CC[C@H]1[CH:20](C)[O:10]O)C.[H-:21] 10=20;20,21=21
6220

---

[R1][B:2]([R4])[C@:5]1([C@:7]([C:9]([C:10]([C@@:11]1([H:12])[C:13]([H:21])([H:22])[C:14]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:8])[C:15]([H:26])([H:27])[H:28])[H:6].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '23\tsigma\t14\t2; 13\tsigma\t21\t2')
n_O > p_B *[B:20](*)[C@H]1[C@@H](CC[C@H]1CC)C.O[O-:10]>>*[B-:20](*)([C@H]1[C@@H](CC[C@H]1CC)C)[O:10]O 10=20
n_O > σ^*_H-C > σ^*_C-H *B(*)[C@H]1[C@@H](CC[C@H]1[CH:22]([H:23])[CH2:21][H:20])C.O[O-:10]>>*B(*)[C@H]1[C@@H](CC[C@H]1[CH:22]=[CH2:21])C.[H-:23].[H:20][O:10]O 10=20;20,21=21,22;22,23=23
6220

---

[R1][B:2]([R4])[C@:5]1([C@:7]([C:9]([C:10]([C@@:11]1([H:12])[C:13]([H:21])([H:22])[C:14]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:8])[C:15]([H:26])([H:27])[H:28])[H:6].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '16\tsigma\t29\t2')
n_O > p_B *[B:20](*)[C@H]1[C@@H](CC[C@H]1CC)C.O[O-:10]>>*[B-:20](*)([C@H]1[C@@H](CC[C@H]1CC)C)[O:10]O 10=20
n_O > σ^*_O-H *B(*)[C@H]1[C@@H](CC[C@H]1CC)C.[H:21][O:20][O-:10]>>*B(*)[C@H]1[C@@H](CC[C@H]1CC)C.[H-:21].[O:20]=[O:10] 10=20;20,21=21
6220

---

[R1][B:2]([R4])[C@:5]1([C@:7]([C:9]([C:10]([C@@:11]1([H:12])[C:13]([H:21])([H:22])[C:14]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:8])[C:15]([H:26])([H:27])[H:28])[H:6].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('7\tsigma\t9\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@H]1[C@@H](CC[C@H]1CC)C.O[O-:10]>>*[B-:20](*)([C@H]1[C@@H](CC[C@H]1CC)C)[O:10]O 10=20
σ_C-C > p_B *[B:20](*)[C@H]1[C@@H:10]([CH2:11]C[C@H]1CC)C.O[O-]>>*[B-:20]1([C@@H:10]([C@H]1[C@H](CC)C[CH2+:11])C)*.O[O-] 10,11=10,20
6220

---

[R1][B:2]([R4])[C@:5]1([C@:7]([C:9]([C:10]([C@@:11]1([H:12])[C:13]([H:21])([H:22])[C:14]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:8])[C:15]([H:26])([H:27])[H:28])[H:6].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('17\tsigma\t9\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)[C@H]1[C@@H](CC[C@H]1CC)C.O[O-:10]>>*[B-:20](*)([C@H]1[C@@H](CC[C@H]1CC)C)[O:10]O 10=20
σ_H-C > p_B *[B:20](*)[C@H]1[C@@H]([CH:11](C[C@H]1CC)[H:10])C.O[O-]>>*[B-:20](*)([H:10])[C@H]1[C@@H]([CH+:11]C[C@H]1CC)C.O[O-] 10,11=10,20
6220

---

[R1][B:2]([R4])[C@:5]1([C@:7]([C:9]([C:10]([C@@:11]1([H:12])[C:13]([H:21])([H:22])[C:14]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:8])[C:15]([H:26])([H:27])[H:28])[H:6].[H:10029][O:10016][O-:10003].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '10003\tsigma\t10016\t2')
n_O > p_B *[B:20](*)[C@H]1[C@@H](CC[C@H]1CC)C.O[O-].O[O-:10]>>*[B-:20](*)([C@H]1[C@@H](CC[C@H]1CC)C)[O:10]O.O[O-] 10=20
n_O > σ^*_O-O *B(*)[C@H]1[C@@H](CC[C@H]1CC)C.[OH:21][O-:20].O[O-:10]>>*B(*)[C@H]1[C@@H](CC[C@H]1CC)C.[OH-:21].O[O:10][O-:20] 10=20;20,21=21
6221

---

[R5][B-:2]([R6])([C@:1]1([C@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:21])([H:22])[C:15]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:9])[C:16]([H:26])([H:27])[H:28])[H:7])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('8\tsigma\t10\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@H:10]1[C@@H](CC[C@H]1CC)C)[O:20][OH:21]>>*[B:11](*)[O:20][C@H:10]1[C@@H](CC[C@H]1CC)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_O-O *[B-](*)([C@H]1[C@@H:10]([CH2:11]C[C@H]1CC)C)[O:20][OH:21]>>*[B-]1([C@@H]([C@H:10]([O:20]1)C)[C@H](CC)C[CH2+:11])*.[OH-:21] 10,11=10,20;20,21=21
6223

---

[R5][B-:2]([R6])([C@:1]1([C@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:21])([H:22])[C:15]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:9])[C:16]([H:26])([H:27])[H:28])[H:7])[O:3][O:4][H:29].[R10005][B-:10002]([R10006])([C@:10001]1([C@:10008]([C:10010]([C:10011]([C@@:10012]1([H:10013])[C:10014]([H:10021])([H:10022])[C:10015]([H:10023])([H:10024])[H:10025])([H:10019])[H:10020])([H:10017])[H:10018])([H:10009])[C:10016]([H:10026])([H:10027])[H:10028])[H:10007])[O:10003][O:10004][H:10029]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '10002\tsigma\t10001\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@H:10]1[C@@H](CC[C@H]1CC)C)[O:20][OH:21].*[B-](*)([C@H]1[C@@H](CC[C@H]1CC)C)OO>>*[B:11](*)[O:20][C@H:10]1[C@@H](CC[C@H]1CC)C.*[B-](*)([C@H]1[C@@H](CC[C@H]1CC)C)OO.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_B-C *[B-:11](*)([C@H:10]1[C@@H](CC[C@H]1CC)C)OO.*[B-:20](*)([C@H:21]1[C@@H](CC[C@H]1CC)C)OO>>*[B:11](*)OO.*[B-:20](*)([C@H:10]1[C@@H](CC[C@H]1CC)C)OO.CC[C@@H]1CC[C@H]([C@H-:21]1)C 10,11=10,20;20,21=21
6224

---

[R5][B-:2]([R6])([C@:1]1([C@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:21])([H:22])[C:15]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:9])[C:16]([H:26])([H:27])[H:28])[H:7])[O:3][O:4][H:29].[R10005][B-:10002]([R10006])([C@:10001]1([C@:10008]([C:10010]([C:10011]([C@@:10012]1([H:10013])[C:10014]([H:10021])([H:10022])[C:10015]([H:10023])([H:10024])[H:10025])([H:10019])[H:10020])([H:10017])[H:10018])([H:10009])[C:10016]([H:10026])([H:10027])[H:10028])[H:10007])[O:10003][O:10004][H:10029]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '10009\tsigma\t10008\t2; 10001\tsigma\t10007\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@H:10]1[C@@H](CC[C@H]1CC)C)[O:20][OH:21].*[B-](*)([C@H]1[C@@H](CC[C@H]1CC)C)OO>>*[B:11](*)[O:20][C@H:10]1[C@@H](CC[C@H]1CC)C.*[B-](*)([C@H]1[C@@H](CC[C@H]1CC)C)OO.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-C > σ^*_C-H *[B-:11](*)([C@H:10]1[C@@H](CC[C@H]1CC)C)OO.*[B-](*)([C@@:22]1([C@@H](CC[C@@:21]1([H:20])C)CC)[H:23])OO>>*[B:11](*)OO.*[B-](*)([C@@:22]1=[C@@:21](CC[C@H]1CC)C)OO.[H-:23].[H][C@:10]1([C@@H](CC[C@H]1CC)C)[H:20] 10,11=10,20;20,21=21,22;22,23=23
6224

---

[R1][B:2]([R3])[O:5][C@:6]1([C@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:21])([H:22])[C:15]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:9])[C:16]([H:26])([H:27])[H:28])[H:7].[H:29][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('15\tsigma\t23\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@H]1[C@@H](CC[C@H]1CC)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@H]1[C@@H](CC[C@H]1CC)C 10=20
σ_C-H > p_B *[B:20](*)O[C@H]1[C@@H](CC[C@H]1C[CH2:10][H:11])C.[OH-]>>*[B-:20]1([CH2:10]C[C@@H]2CC[C@H]([C@@H]2O1)C)*.[H+:11].[OH-] 10,11=10,20
6226

---

[R1][B:2]([R3])[O:5][C@:6]1([C@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:21])([H:22])[C:15]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:9])[C:16]([H:26])([H:27])[H:28])[H:7].[H:29][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('16\tsigma\t8\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@H]1[C@@H](CC[C@H]1CC)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@H]1[C@@H](CC[C@H]1CC)C 10=20
σ_C-C > p_B *[B:20](*)O[C@H]1[C@@H:11](CC[C@H]1CC)[CH3:10].[OH-]>>*[B-:20](*)([CH3:10])O[C@H]1[C@H+:11]CC[C@H]1CC.[OH-] 10,11=10,20
6226

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@:6]1([C@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:22])([H:23])[C:15]([H:24])([H:25])[H:26])([H:20])[H:21])([H:18])[H:19])([H:9])[C:16]([H:27])([H:28])[H:29])[H:7]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '18\tsigma\t10\t2; 8\tsigma\t16\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H]1[C@@H](CC[C@H]1CC)C>>*[B:20](*)O.CC[C@@H]1CC[C@H]([C@@H]1[O-:21])C 20,21=21
σ_B-O > σ^*_H-C > σ^*_C-C *[B-:10](*)(O)[O:11][C@H]1[C@@H:22]([CH:21](C[C@H]1CC)[H:20])[CH3:23]>>*[B-:10](*)([H:20])O.[CH3-:23].CC[C@@H]1C[CH:21]=[C@@H:22][C@@H]1[O+:11] 10,11=10,20;20,21=21,22;22,23=23
6229

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@:6]1([C@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:22])([H:23])[C:15]([H:24])([H:25])[H:26])([H:20])[H:21])([H:18])[H:19])([H:9])[C:16]([H:27])([H:28])[H:29])[H:7]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '20\tsigma\t11\t2; 10\tsigma\t8\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H]1[C@@H](CC[C@H]1CC)C>>*[B:20](*)O.CC[C@@H]1CC[C@H]([C@@H]1[O-:21])C 20,21=21
σ_B-O > σ^*_H-C > σ^*_C-C *[B-:10](*)(O)[O:11][C@H]1[C@@H:23]([CH2:22][CH:21]([C@H]1CC)[H:20])C>>*[B-:10](*)([H:20])O.CC[C@H]([CH:21]=[CH2:22])[C@H]([C@H-:23]C)[O+:11] 10,11=10,20;20,21=21,22;22,23=23
6229

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@:6]1([C@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:22])([H:23])[C:15]([H:24])([H:25])[H:26])([H:20])[H:21])([H:18])[H:19])([H:9])[C:16]([H:27])([H:28])[H:29])[H:7]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '20\tsigma\t11\t2; 12\tsigma\t14\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H]1[C@@H](CC[C@H]1CC)C>>*[B:20](*)O.CC[C@@H]1CC[C@H]([C@@H]1[O-:21])C 20,21=21
σ_B-O > σ^*_H-C > σ^*_C-C *[B-:10](*)(O)[O:11][C@H]1[C@@H](C[CH:21]([C@H:22]1[CH2:23]C)[H:20])C>>*[B-:10](*)([H:20])O.C[CH2-:23].C[C@@H]1C[CH:21]=[C@@H:22][C@H]1[O+:11] 10,11=10,20;20,21=21,22;22,23=23
6229

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@:6]1([C@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:22])([H:23])[C:15]([H:24])([H:25])[H:26])([H:20])[H:21])([H:18])[H:19])([H:9])[C:16]([H:27])([H:28])[H:29])[H:7]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('6\tsigma\t12\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H]1[C@@H](CC[C@H]1CC)C>>*[B:20](*)O.CC[C@@H]1CC[C@H]([C@@H]1[O-:21])C 20,21=21
σ_C-C > σ^*_B-O *[B-:20](*)(O)[O:21][C@H:10]1[C@@H](CC[C@H:11]1CC)C>>*[B-:20](*)([C@@H:10]([C@H](C)CC[C@@H+:11]CC)[O-:21])O 10,11=10,20;20,21=21
6229

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@:6]1([C@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:22])([H:23])[C:15]([H:24])([H:25])[H:26])([H:20])[H:21])([H:18])[H:19])([H:9])[C:16]([H:27])([H:28])[H:29])[H:7].[R10001][B-:10002]([R10004])([O:10005][H:10017])[O:10003][C@:10006]1([C@:10008]([C:10010]([C:10011]([C@@:10012]1([H:10013])[C:10014]([H:10022])([H:10023])[C:10015]([H:10024])([H:10025])[H:10026])([H:10020])[H:10021])([H:10018])[H:10019])([H:10009])[C:10016]([H:10027])([H:10028])[H:10029])[H:10007]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H]1[C@@H](CC[C@H]1CC)C.*[B-](*)(O)O[C@H]1[C@@H](CC[C@H]1CC)C>>*[B:20](*)O.*[B-](*)(O)O[C@H]1[C@@H](CC[C@H]1CC)C.CC[C@@H]1CC[C@H]([C@@H]1[O-:21])C 20,21=21
σ_B- > σ^*_B-O *[B-:20](*)(O)[O:21][C@H]1[C@@H](CC[C@H]1CC)C.*[B-:10]([R11])(O)O[C@H]1[C@@H](CC[C@H]1CC)C>>*[B-:20](*)([B-:10](*)(O)O[C@H]1[C@@H](CC[C@H]1CC)C)O.[R11].CC[C@@H]1CC[C@H]([C@@H]1[O-:21])C 10,11=10,20;20,21=21
6231

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@:6]1([C@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:22])([H:23])[C:15]([H:24])([H:25])[H:26])([H:20])[H:21])([H:18])[H:19])([H:9])[C:16]([H:27])([H:28])[H:29])[H:7].[R10001][B-:10002]([R10004])([O:10005][H:10017])[O:10003][C@:10006]1([C@:10008]([C:10010]([C:10011]([C@@:10012]1([H:10013])[C:10014]([H:10022])([H:10023])[C:10015]([H:10024])([H:10025])[H:10026])([H:10020])[H:10021])([H:10018])[H:10019])([H:10009])[C:10016]([H:10027])([H:10028])[H:10029])[H:10007]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('10002\tsigma\t10005\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H]1[C@@H](CC[C@H]1CC)C.*[B-](*)(O)O[C@H]1[C@@H](CC[C@H]1CC)C>>*[B:20](*)O.*[B-](*)(O)O[C@H]1[C@@H](CC[C@H]1CC)C.CC[C@@H]1CC[C@H]([C@@H]1[O-:21])C 20,21=21
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@H]1[C@@H](CC[C@H]1CC)C.*[B-:10](*)([OH:11])O[C@H]1[C@@H](CC[C@H]1CC)C>>*[B-:20](*)([B-:10](*)(*)O[C@H]1[C@@H](CC[C@H]1CC)C)O.CC[C@@H]1CC[C@H]([C@@H]1[O-:21])C.[OH+:11] 10,11=10,20;20,21=21
6231

---

[H:23][C:9]1([C:8]([C@@:6]([C@@:12]([C@:10]1([H:11])[C:14]([H:25])([H:26])[H:27])([H:13])[O-:2])([H:7])[C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '21\tsigma\t8\t2; 6\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]1CC[C@H]([C@@H]1[O-:10])C>>[H:20][O:10][C@H]1[C@@H](CC[C@H]1CC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1C[C@H]([C@@H]([C@@H:22]1[CH2:23]C)[O-:10])C.O>>[H:20][O:10][C@@H]1[C@H:22]=[CH:21]C[C@H]1C.C[CH2-:23].O 10=20;20,21=21,22;22,23=23
6232

---

[H:23][C:9]1([C:8]([C@@:6]([C@@:12]([C@:10]1([H:11])[C:14]([H:25])([H:26])[H:27])([H:13])[O-:2])([H:7])[C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '13\tsigma\t12\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]1CC[C@H]([C@@H]1[O-:10])C>>[H:20][O:10][C@H]1[C@@H](CC[C@H]1CC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][C@:22]1(CC[C@H]([C@:21]1([H:20])[O-:10])C)CC.O>>[H-:23].[H:20][O:10][C@@:21]1=[C@@:22](CC[C@H]1C)CC.O 10=20;20,21=21,22;22,23=23
6232

---

[H:23][C:9]1([C:8]([C@@:6]([C@@:12]([C@:10]1([H:11])[C:14]([H:25])([H:26])[H:27])([H:13])[O-:2])([H:7])[C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '21\tsigma\t8\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]1CC[C@H]([C@@H]1[O-:10])C>>[H:20][O:10][C@H]1[C@@H](CC[C@H]1CC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@H:23]([C@@H]([C@@H]1CC)[O-:10])C.O>>[H:20][O:10][C@@H]([C@H-:23]C)[C@H](CC)[CH:21]=[CH2:22].O 10=20;20,21=21,22;22,23=23
6232

---

[H:23][C:9]1([C:8]([C@@:6]([C@@:12]([C@:10]1([H:11])[C:14]([H:25])([H:26])[H:27])([H:13])[O-:2])([H:7])[C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '23\tsigma\t9\t2; 10\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]1CC[C@H]([C@@H]1[O-:10])C>>[H:20][O:10][C@H]1[C@@H](CC[C@H]1CC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1C[C@H]([C@H:23]([C@@H:22]1C)[O-:10])CC.O>>[H:20][O:10][C@H-:23][C@H](CC)C[CH:21]=[C@H:22]C.O 10=20;20,21=21,22;22,23=23
6232

---

[H:23][C:9]1([C:8]([C@@:6]([C@@:12]([C@:10]1([H:11])[C:14]([H:25])([H:26])[H:27])([H:13])[O-:2])([H:7])[C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]1CC[C@H]([C@@H]1[O-:10])C>>[H:20][O:10][C@H]1[C@@H](CC[C@H]1CC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@@H]1CC[C@H:20]([C@@H]1[O-:10])[CH3:21].O>>[CH3-:21].CC[C@@H]1CC[C@H:20]2[C@@H]1[O:10]2.O 10=20;20,21=21
6232

---

[H:23][C:9]1([C:8]([C@@:6]([C@@:12]([C@:10]1([H:11])[C:14]([H:25])([H:26])[H:27])([H:13])[O-:2])([H:7])[C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]1CC[C@H]([C@@H]1[O-:10])C>>[H:20][O:10][C@H]1[C@@H](CC[C@H]1CC)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CC[C@@H]1C[CH2:11][C@H:10]([C@@H]1[O-])C>>[H][C@:10]([H:20])(C)[C@@H]([C@H](CC)C[CH2+:11])[O-].[OH-:21] 10,11=10,20;20,21=21
6232

---

[R1][B:2]([R4])[C@@:5]1([C@@:7]([C:9]([C:10]([C@@:11]1([H:12])[C:13]([H:21])([H:22])[C:14]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:8])[C:15]([H:26])([H:27])[H:28])[H:6].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > p_B *[B:20](*)[C@@H]1[C@H](CC[C@H]1CC)C.O[O-:10]>>*[B-:20](*)([C@@H]1[C@H](CC[C@H]1CC)C)[O:10]O 10=20
n_O > σ^*_H-C *B(*)[C@H]1[C@@H](CC[C@:21]1([H:20])C)CC.O[O-:10]>>*B(*)[C@H]1[C@@H](CC[C@@-:21]1C)CC.[H:20][O:10]O 10=20;20,21=21
6235

---

[R1][B:2]([R4])[C@@:5]1([C@@:7]([C:9]([C:10]([C@@:11]1([H:12])[C:13]([H:21])([H:22])[C:14]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:8])[C:15]([H:26])([H:27])[H:28])[H:6].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '21\tsigma\t13\t2; 11\tsigma\t12\t2')
n_O > p_B *[B:20](*)[C@@H]1[C@H](CC[C@H]1CC)C.O[O-:10]>>*[B-:20](*)([C@@H]1[C@H](CC[C@H]1CC)C)[O:10]O 10=20
n_O > σ^*_H-C > σ^*_C-H *B(*)[C@@H]1[C@H](CC[C@@:22]1([H:23])[CH:21]([H:20])C)C.O[O-:10]>>*B(*)[C@@H]1[C@H](CC[C@:22]1=[CH:21]C)C.[H-:23].[H:20][O:10]O 10=20;20,21=21,22;22,23=23
6235

---

[R1][B:2]([R4])[C@@:5]1([C@@:7]([C:9]([C:10]([C@@:11]1([H:12])[C:13]([H:21])([H:22])[C:14]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:8])[C:15]([H:26])([H:27])[H:28])[H:6].[H:29][O:16][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '23\tsigma\t14\t2; 13\tsigma\t21\t2')
n_O > p_B *[B:20](*)[C@@H]1[C@H](CC[C@H]1CC)C.O[O-:10]>>*[B-:20](*)([C@@H]1[C@H](CC[C@H]1CC)C)[O:10]O 10=20
n_O > σ^*_H-C > σ^*_C-H *B(*)[C@@H]1[C@H](CC[C@H]1[CH:22]([H:23])[CH2:21][H:20])C.O[O-:10]>>*B(*)[C@@H]1[C@H](CC[C@H]1[CH:22]=[CH2:21])C.[H-:23].[H:20][O:10]O 10=20;20,21=21,22;22,23=23
6235

---

[R5][B-:2]([R6])([C@@:1]1([C@@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:21])([H:22])[C:15]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:9])[C:16]([H:26])([H:27])[H:28])[H:7])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '19\tsigma\t11\t2; 10\tsigma\t17\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10]1[C@H](CC[C@H]1CC)C)[O:20][OH:21]>>*[B:11](*)[O:20][C@@H:10]1[C@H](CC[C@H]1CC)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-C > σ^*_C-H *[B-:11](*)([C@@H:10]1[C@H]([CH:22]([CH:21]([C@H]1CC)[H:20])[H:23])C)OO>>*[B:11](*)OO.[H-:23].[H][C@@:10]1([C@H]([CH:22]=[CH:21][C@H]1CC)C)[H:20] 10,11=10,20;20,21=21,22;22,23=23
6238

---

[R5][B-:2]([R6])([C@@:1]1([C@@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:21])([H:22])[C:15]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:9])[C:16]([H:26])([H:27])[H:28])[H:7])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '19\tsigma\t11\t2; 12\tsigma\t14\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10]1[C@H](CC[C@H]1CC)C)[O:20][OH:21]>>*[B:11](*)[O:20][C@@H:10]1[C@H](CC[C@H]1CC)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_H-C > σ^*_C-C *[B-:11](*)([C@@H:10]1[C@H](C[CH:21]([C@H:22]1[CH2:23]C)[H:20])C)OO>>*[B:11](*)OO.[H][C@:10]1([C@H:22]=[CH:21]C[C@@H]1C)[H:20].C[CH2-:23] 10,11=10,20;20,21=21,22;22,23=23
6238

---

[R5][B-:2]([R6])([C@@:1]1([C@@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:21])([H:22])[C:15]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:9])[C:16]([H:26])([H:27])[H:28])[H:7])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('8\tsigma\t10\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10]1[C@H](CC[C@H]1CC)C)[O:20][OH:21]>>*[B:11](*)[O:20][C@@H:10]1[C@H](CC[C@H]1CC)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_O-O *[B-](*)([C@@H]1[C@H:10]([CH2:11]C[C@H]1CC)C)[O:20][OH:21]>>*[B-]1([C@H]([C@@H:10]([O:20]1)C)[C@H](CC)C[CH2+:11])*.[OH-:21] 10,11=10,20;20,21=21
6238

---

[R5][B-:2]([R6])([C@@:1]1([C@@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:21])([H:22])[C:15]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:9])[C:16]([H:26])([H:27])[H:28])[H:7])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('14\tsigma\t15\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10]1[C@H](CC[C@H]1CC)C)[O:20][OH:21]>>*[B:11](*)[O:20][C@@H:10]1[C@H](CC[C@H]1CC)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_O-O *[B-](*)([C@@H]1[C@H](CC[C@H]1[CH2:10][CH3:11])C)[O:20][OH:21]>>*[B-]1([C@@H]2[C@H](CC[C@H]2[CH2:10][O:20]1)C)*.[CH3+:11].[OH-:21] 10,11=10,20;20,21=21
6238

---

[R5][B-:2]([R6])([C@@:1]1([C@@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:21])([H:22])[C:15]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:9])[C:16]([H:26])([H:27])[H:28])[H:7])[O:3][O:4][H:29]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('16\tsigma\t26\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([C@@H:10]1[C@H](CC[C@H]1CC)C)[O:20][OH:21]>>*[B:11](*)[O:20][C@@H:10]1[C@H](CC[C@H]1CC)C.[OH-:21] 10,11=10,20;20,21=21
σ_C-H > σ^*_O-O *[B-](*)([C@@H]1[C@H](CC[C@H]1CC)[CH2:10][H:11])[O:20][OH:21]>>*[B-]1([C@@H]2[C@H](CC[C@H]2CC)[CH2:10][O:20]1)*.[H+:11].[OH-:21] 10,11=10,20;20,21=21
6238

---

[R1][B:2]([R3])[O:5][C@@:6]1([C@@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:21])([H:22])[C:15]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:9])[C:16]([H:26])([H:27])[H:28])[H:7].[H:29][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '19\tsigma\t11\t2; 10\tsigma\t8\t2')
n_O > p_B *[B:20](*)O[C@@H]1[C@H](CC[C@H]1CC)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H]1[C@H](CC[C@H]1CC)C 10=20
n_O > σ^*_H-C > σ^*_C-C *B(*)O[C@@H]1[C@H:23]([CH2:22][CH:21]([C@H]1CC)[H:20])C.[OH-:10]>>*B(*)O[C@H]([C@@H-:23]C)[C@H](CC)[CH:21]=[CH2:22].[H:20][OH:10] 10=20;20,21=21,22;22,23=23
6241

---

[R1][B:2]([R3])[O:5][C@@:6]1([C@@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:21])([H:22])[C:15]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:9])[C:16]([H:26])([H:27])[H:28])[H:7].[H:29][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '21\tsigma\t14\t2; 12\tsigma\t11\t2')
n_O > p_B *[B:20](*)O[C@@H]1[C@H](CC[C@H]1CC)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H]1[C@H](CC[C@H]1CC)C 10=20
n_O > σ^*_H-C > σ^*_C-C *B(*)O[C@@H]1[C@H](C[CH2:23][C@H:22]1[CH:21]([H:20])C)C.[OH-:10]>>*B(*)O[C@@H]([C@H:22]=[CH:21]C)[C@@H](C)C[CH2-:23].[H:20][OH:10] 10=20;20,21=21,22;22,23=23
6241

---

[R1][B:2]([R3])[O:5][C@@:6]1([C@@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:21])([H:22])[C:15]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:9])[C:16]([H:26])([H:27])[H:28])[H:7].[H:29][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '19\tsigma\t11\t2')
n_O > p_B *[B:20](*)O[C@@H]1[C@H](CC[C@H]1CC)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H]1[C@H](CC[C@H]1CC)C 10=20
n_O > σ^*_H-C *B(*)O[C@@H]1[C@H](C[CH:21]([C@H]1CC)[H:20])C.[OH-:10]>>*B(*)O[C@@H]1[C@H](C[CH-:21][C@H]1CC)C.[H:20][OH:10] 10=20;20,21=21
6241

---

[R1][B:2]([R3])[O:5][C@@:6]1([C@@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:21])([H:22])[C:15]([H:23])([H:24])[H:25])([H:19])[H:20])([H:17])[H:18])([H:9])[C:16]([H:26])([H:27])[H:28])[H:7].[H:29][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('21\tsigma\t14\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)O[C@@H]1[C@H](CC[C@H]1CC)C.[OH-:10]>>*[B-:20](*)([OH:10])O[C@@H]1[C@H](CC[C@H]1CC)C 10=20
σ_H-C > p_B *[B:20](*)O[C@@H]1[C@H](CC[C@H]1[CH:11]([H:10])C)C.[OH-]>>*[B-:20](*)([H:10])O[C@@H]1[C@H](CC[C@H]1[CH+:11]C)C.[OH-] 10,11=10,20
6241

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@@:6]1([C@@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:22])([H:23])[C:15]([H:24])([H:25])[H:26])([H:20])[H:21])([H:18])[H:19])([H:9])[C:16]([H:27])([H:28])[H:29])[H:7]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '5\tsigma\t17\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H]1[C@H](CC[C@H]1CC)C>>*[B:20](*)O.CC[C@@H]1CC[C@@H]([C@H]1[O-:21])C 20,21=21
σ_B-O > σ^*_O-H *[B-:10](*)([O:20][H:21])[O:11][C@@H]1[C@H](CC[C@H]1CC)C>>*[B-:10](=[O:20])*.[H-:21].CC[C@@H]1CC[C@@H]([C@H]1[O+:11])C 10,11=10,20;20,21=21
6244

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@@:6]1([C@@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:22])([H:23])[C:15]([H:24])([H:25])[H:26])([H:20])[H:21])([H:18])[H:19])([H:9])[C:16]([H:27])([H:28])[H:29])[H:7]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '8\tsigma\t6\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H]1[C@H](CC[C@H]1CC)C>>*[B:20](*)O.CC[C@@H]1CC[C@@H]([C@H]1[O-:21])C 20,21=21
σ_B-O > σ^*_C-C *[B-:10](*)(O)[O:11][C@@H:21]1[C@H:20](CC[C@H]1CC)C>>*[B-:10](*)([C@H:20](C)CC[C@@H](CC)[C@@H-:21][O+:11])O 10,11=10,20;20,21=21
6244

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@@:6]1([C@@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:22])([H:23])[C:15]([H:24])([H:25])[H:26])([H:20])[H:21])([H:18])[H:19])([H:9])[C:16]([H:27])([H:28])[H:29])[H:7]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '8\tsigma\t9\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H]1[C@H](CC[C@H]1CC)C>>*[B:20](*)O.CC[C@@H]1CC[C@@H]([C@H]1[O-:21])C 20,21=21
σ_B-O > σ^*_C-H *[B-:10](*)(O)[O:11][C@H]1[C@@H](CC[C@:20]1([H:21])C)CC>>*[B-:10](*)([C@:20]1(CC[C@H]([C@@H]1[O+:11])CC)C)O.[H-:21] 10,11=10,20;20,21=21
6244

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@@:6]1([C@@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:22])([H:23])[C:15]([H:24])([H:25])[H:26])([H:20])[H:21])([H:18])[H:19])([H:9])[C:16]([H:27])([H:28])[H:29])[H:7]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '27\tsigma\t16\t2; 8\tsigma\t9\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H]1[C@H](CC[C@H]1CC)C>>*[B:20](*)O.CC[C@@H]1CC[C@@H]([C@H]1[O-:21])C 20,21=21
σ_B-O > σ^*_H-C > σ^*_C-H *[B-:10](*)(O)[O:11][C@H]1[C@@H](CC[C@:22]1([H:23])[CH2:21][H:20])CC>>*[B-:10](*)([H:20])O.[H-:23].CC[C@@H]1CC[C@:22](=[CH2:21])[C@H]1[O+:11] 10,11=10,20;20,21=21,22;22,23=23
6244

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@@:6]1([C@@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:22])([H:23])[C:15]([H:24])([H:25])[H:26])([H:20])[H:21])([H:18])[H:19])([H:9])[C:16]([H:27])([H:28])[H:29])[H:7]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '10\tsigma\t8\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H]1[C@H](CC[C@H]1CC)C>>*[B:20](*)O.CC[C@@H]1CC[C@@H]([C@H]1[O-:21])C 20,21=21
σ_B-O > σ^*_C-C *[B-:10](*)(O)[O:11][C@@H]1[C@H:21]([CH2:20]C[C@H]1CC)C>>*[B-:10](*)([CH2:20]C[C@@H](CC)[C@@H]([C@@H-:21]C)[O+:11])O 10,11=10,20;20,21=21
6244

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@@:6]1([C@@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:22])([H:23])[C:15]([H:24])([H:25])[H:26])([H:20])[H:21])([H:18])[H:19])([H:9])[C:16]([H:27])([H:28])[H:29])[H:7]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '18\tsigma\t10\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H]1[C@H](CC[C@H]1CC)C>>*[B:20](*)O.CC[C@@H]1CC[C@@H]([C@H]1[O-:21])C 20,21=21
σ_B-O > σ^*_H-C *[B-:10](*)(O)[O:11][C@@H]1[C@H]([CH:21](C[C@H]1CC)[H:20])C>>*[B-:10](*)([H:20])O.CC[C@@H]1C[CH-:21][C@@H]([C@H]1[O+:11])C 10,11=10,20;20,21=21
6244

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@@:6]1([C@@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:22])([H:23])[C:15]([H:24])([H:25])[H:26])([H:20])[H:21])([H:18])[H:19])([H:9])[C:16]([H:27])([H:28])[H:29])[H:7]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('10\tsigma\t18\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H]1[C@H](CC[C@H]1CC)C>>*[B:20](*)O.CC[C@@H]1CC[C@@H]([C@H]1[O-:21])C 20,21=21
σ_C-H > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H]1[C@H]([CH:10](C[C@H]1CC)[H:11])C>>*[B-:20](*)([CH:10]1C[C@H]([C@@H]([C@H]1C)[O-:21])CC)O.[H+:11] 10,11=10,20;20,21=21
6244

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@@:6]1([C@@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:22])([H:23])[C:15]([H:24])([H:25])[H:26])([H:20])[H:21])([H:18])[H:19])([H:9])[C:16]([H:27])([H:28])[H:29])[H:7]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('24\tsigma\t15\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H]1[C@H](CC[C@H]1CC)C>>*[B:20](*)O.CC[C@@H]1CC[C@@H]([C@H]1[O-:21])C 20,21=21
σ_H-C > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H]1[C@H](CC[C@H]1C[CH2:11][H:10])C>>*[B-:20](*)([H:10])O.C[C@H]1CC[C@H]([C@@H]1[O-:21])C[CH2+:11] 10,11=10,20;20,21=21
6244

---

[R1][B-:2]([R4])([O:5][H:17])[O:3][C@@:6]1([C@@:8]([C:10]([C:11]([C@@:12]1([H:13])[C:14]([H:22])([H:23])[C:15]([H:24])([H:25])[H:26])([H:20])[H:21])([H:18])[H:19])([H:9])[C:16]([H:27])([H:28])[H:29])[H:7].[R10001][B-:10002]([R10004])([O:10005][H:10017])[O:10003][C@@:10006]1([C@@:10008]([C:10010]([C:10011]([C@@:10012]1([H:10013])[C:10014]([H:10022])([H:10023])[C:10015]([H:10024])([H:10025])[H:10026])([H:10020])[H:10021])([H:10018])[H:10019])([H:10009])[C:10016]([H:10027])([H:10028])[H:10029])[H:10007]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('10003\tsigma\t10002\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H]1[C@H](CC[C@H]1CC)C.*[B-](*)(O)O[C@@H]1[C@H](CC[C@H]1CC)C>>*[B:20](*)O.*[B-](*)(O)O[C@@H]1[C@H](CC[C@H]1CC)C.CC[C@@H]1CC[C@@H]([C@H]1[O-:21])C 20,21=21
σ_O-B > σ^*_B-O *[B-:20](*)(O)[O:21][C@@H]1[C@H](CC[C@H]1CC)C.*[B-:11](*)(O)[O:10][C@@H]1[C@H](CC[C@H]1CC)C>>*[B:11](*)O.*[B-:20](*)(O)[O:10][C@@H]1[C@H](CC[C@H]1CC)C.CC[C@@H]1CC[C@@H]([C@H]1[O-:21])C 10,11=10,20;20,21=21
6246

---

[H:23][C:9]1([C:8]([C@@:6]([C@:12]([C@@:10]1([H:11])[C:14]([H:25])([H:26])[H:27])([H:13])[O-:2])([H:7])[C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]1CC[C@@H]([C@H]1[O-:10])C>>[H:20][O:10][C@@H]1[C@H](CC[C@H]1CC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:20][C@@H:21]1CC[C@@H]([C@H]1[O-:10])C.O>>C[CH2:20][O:10][C@H]1[C@H-:21]CC[C@@H]1C.O 10=20;20,21=21
6247

---

[H:23][C:9]1([C:8]([C@@:6]([C@:12]([C@@:10]1([H:11])[C:14]([H:25])([H:26])[H:27])([H:13])[O-:2])([H:7])[C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '11\tsigma\t10\t2; 12\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]1CC[C@@H]([C@H]1[O-:10])C>>[H:20][O:10][C@@H]1[C@H](CC[C@H]1CC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(CC[C@H:23]([C@@H:22]1[O-:10])CC)C.O>>[H:20][O:10][C@@H:22]=[C@@:21](C)CC[C@@H-:23]CC.O 10=20;20,21=21,22;22,23=23
6247

---

[H:23][C:9]1([C:8]([C@@:6]([C@:12]([C@@:10]1([H:11])[C:14]([H:25])([H:26])[H:27])([H:13])[O-:2])([H:7])[C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '13\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]1CC[C@@H]([C@H]1[O-:10])C>>[H:20][O:10][C@@H]1[C@H](CC[C@H]1CC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21]1([C@H](CC[C@H]1CC)C)[O-:10].O>>[H:20][O:10][C@@-:21]1[C@H](CC[C@H]1CC)C.O 10=20;20,21=21
6247

---

[H:23][C:9]1([C:8]([C@@:6]([C@:12]([C@@:10]1([H:11])[C:14]([H:25])([H:26])[H:27])([H:13])[O-:2])([H:7])[C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '16\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]1CC[C@@H]([C@H]1[O-:10])C>>[H:20][O:10][C@@H]1[C@H](CC[C@H]1CC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[C@@H]1CC[C@@H]([C@H]1[O-:10])C.O>>[H:20][O:10][C@@H]1[C@H](CC[C@H]1C[CH2-:21])C.O 10=20;20,21=21
6247

---

[H:23][C:9]1([C:8]([C@@:6]([C@:12]([C@@:10]1([H:11])[C:14]([H:25])([H:26])[H:27])([H:13])[O-:2])([H:7])[C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '25\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]1CC[C@@H]([C@H]1[O-:10])C>>[H:20][O:10][C@@H]1[C@H](CC[C@H]1CC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@H]1CC[C@H]([C@@H]1[O-:10])CC.O>>[H:20][O:10][C@@H]1[C@H](CC[C@H]1CC)[CH2-:21].O 10=20;20,21=21
6247

---

[H:10023][C:10009]1([C:10008]([C@@:10006]([C@:10012]([C@@:10010]1([H:10011])[C:10014]([H:10025])([H:10026])[H:10027])([H:10013])[O-:10002])([H:10007])[C:10004]([H:10019])([H:10020])[C:10003]([H:10016])([H:10017])[H:10018])([H:10021])[H:10022])[H:10024].[H:23][C:9]1([C:8]([C@@:6]([C@:12]([C@@:10]1([H:11])[C:14]([H:25])([H:26])[H:27])([H:13])[O-:2])([H:7])[C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10012\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]1CC[C@@H]([C@H]1[O-])C.CC[C@@H]1CC[C@@H]([C@H]1[O-:10])C>>[H:20][O:10][C@@H]1[C@H](CC[C@H]1CC)C.CC[C@@H]1CC[C@@H]([C@H]1[O-])C.[OH-:21] 10=20;20,21=21
n_O > σ^*_O-C CC[C@@H]1CC[C@@H]([C@H:21]1[O-:20])C.CC[C@@H]1CC[C@@H]([C@H]1[O-:10])C.O>>CC[C@@H]1CC[C@@H]([C@@H-:21]1)C.CC[C@@H]1CC[C@@H]([C@H]1[O:10][O-:20])C.O 10=20;20,21=21
6248

---

[H:23][C:9]1([C:8]([C@@:6]([C@:12]([C@@:10]1([H:11])[C:14]([H:25])([H:26])[H:27])([H:13])[O-:2])([H:7])[C:4]([H:19])([H:20])[C:3]([H:16])([H:17])[H:18])([H:21])[H:22])[H:24].[H:10001][O:10005][H:10015].[H:1][O:5][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]1CC[C@@H]([C@H]1[O-:10])C.O>>[H:20][O:10][C@@H]1[C@H](CC[C@H]1CC)C.O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]1CC[C@@H]([C@H]1[O-])C.[OH2:10]>>[H:20][OH2+:10].CC[C@@H]1CC[C@@H]([C@H]1[O-])C.[OH-:21] 10=20;20,21=21
6249

---

[H:3][B:1]([H:7])[H:8].[H:13][C:6](=[C:5]([H:12])[C:4](=[C:2]([H:9])[H:10])[H:11])[H:14]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '4\tsigma\t5\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].[CH2:21]=[CH:20]C=C>>[H:10][CH:20]([CH2:21][BH2:22])C=C 10,22=10,20;20,21=21,22
σ_H-B > σ^*_C-C [H:10][BH2:11].C=[CH:21][CH:20]=C>>[H:10][CH:20]=C.[BH2+:11].C=[CH-:21] 10,11=10,20;20,21=21
6250

---

[R1][B:2]([R4])[C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[C:7](=[C:8]([H:15])[H:16])[H:14].[H:17][O:9][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tsigma\t12\t2')
n_O > p_B *[B:20](*)CCC=C.O[O-:10]>>*[B-:20](*)(CCC=C)[O:10]O 10=20
n_O > π^*_C=C > σ^*_C-H *B(*)C[CH:22]([H:23])[CH:21]=[CH2:20].O[O-:10]>>*B(*)C[CH:22]=[CH:21][CH2:20][O:10]O.[H-:23] 10=20;20,21=21,22;22,23=23
6253

---

[R1][B:2]([R4])[C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[C:7](=[C:8]([H:15])[H:16])[H:14].[R10001][B:10002]([R10004])[C:10005]([H:10010])([H:10011])[C:10006]([H:10012])([H:10013])[C:10007](=[C:10008]([H:10015])[H:10016])[H:10014].[H:17][O:9][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('10002\tsigma\t10001\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)CCC=C.*B(*)CCC=C.O[O-:10]>>*B(*)CCC=C.*[B-:20](*)(CCC=C)[O:10]O 10=20
σ_B- > p_B *[B:20](*)CCC=C.*[B:10]([R11])CCC=C.O[O-]>>*[B:10]([B-:20](*)(*)CCC=C)CCC=C.[R11].O[O-] 10,11=10,20
6255

---

[R5][B-:2]([R6])([C:1]([H:10])([H:11])[C:7]([H:12])([H:13])[C:8](=[C:9]([H:15])[H:16])[H:14])[O:3][O:4][H:17].[R10005][B-:10002]([R10006])([C:10001]([H:10010])([H:10011])[C:10007]([H:10012])([H:10013])[C:10008](=[C:10009]([H:10015])[H:10016])[H:10014])[O:10003][O:10004][H:10017]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '10001\tsigma\t10002\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH2:10]CC=C)[O:20][OH:21].*[B-](*)(CCC=C)OO>>*[B:11](*)[O:20][CH2:10]CC=C.*[B-](*)(CCC=C)OO.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_C-B *[B-:11](*)([CH2:10]CC=C)OO.*[B-:21](*)([CH2:20]CC=C)OO>>*[B-2:21](*)OO.*[B:11](*)OO.C=CC[CH2:10][CH2:20]CC=C 10,11=10,20;20,21=21
6257

---

[R5][B-:2]([R6])([C:1]([H:10])([H:11])[C:7]([H:12])([H:13])[C:8](=[C:9]([H:15])[H:16])[H:14])[O:3][O:4][H:17].[R10005][B-:10002]([R10006])([C:10001]([H:10010])([H:10011])[C:10007]([H:10012])([H:10013])[C:10008](=[C:10009]([H:10015])[H:10016])[H:10014])[O:10003][O:10004][H:10017]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('10003\tsp3\tNone\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH2:10]CC=C)[O:20][OH:21].*[B-](*)(CCC=C)OO>>*[B:11](*)[O:20][CH2:10]CC=C.*[B-](*)(CCC=C)OO.[OH-:21] 10,11=10,20;20,21=21
n_O > σ^*_O-O *[B-](*)(CCC=C)[O:20][OH:21].*[B-](*)(CCC=C)[O:10]O>>*[B-](*)(CCC=C)[O:20][O+:10]([B-](*)(*)CCC=C)O.[OH-:21] 10=20;20,21=21
6258

---

[R5][B-:2]([R6])([C:1]([H:10])([H:11])[C:7]([H:12])([H:13])[C:8](=[C:9]([H:15])[H:16])[H:14])[O:3][O:4][H:17].[R10005][B-:10002]([R10006])([C:10001]([H:10010])([H:10011])[C:10007]([H:10012])([H:10013])[C:10008](=[C:10009]([H:10015])[H:10016])[H:10014])[O:10003][O:10004][H:10017]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('10004\tsp3\tNone\t2', '3\tsigma\t4\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH2:10]CC=C)[O:20][OH:21].*[B-](*)(CCC=C)OO>>*[B:11](*)[O:20][CH2:10]CC=C.*[B-](*)(CCC=C)OO.[OH-:21] 10,11=10,20;20,21=21
n_O > σ^*_O-O *[B-](*)(CCC=C)[O:20][OH:21].*[B-](*)(CCC=C)O[OH:10]>>*[B-](*)(CCC=C)[O:20][OH+:10]O[B-](*)(*)CCC=C.[OH-:21] 10=20;20,21=21
6258

---

[R1][B-:2]([R4])([O:5][H:10])[O:3][C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:8](=[C:9]([H:16])[H:17])[H:15]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('9\tpi\t8\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21]CCC=C>>*[B:20](*)O.C=CCC[O-:21] 20,21=21
π_C=C > σ^*_B-O *[B-:20](*)(O)[O:21]CC[CH:11]=[CH2:10]>>*[B-:20](*)([CH2:10][CH+:11]CC[O-:21])O 10,11=10,20;20,21=21
6262

---

[R1][B-:2]([R4])([O:5][H:10])[O:3][C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:8](=[C:9]([H:16])[H:17])[H:15].[R10001][B-:10002]([R10004])([O:10005][H:10010])[O:10003][C:10006]([H:10011])([H:10012])[C:10007]([H:10013])([H:10014])[C:10008](=[C:10009]([H:10016])[H:10017])[H:10015]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '10010\tsigma\t10005\t2; 10002\tsigma\t10003\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21]CCC=C.*[B-](*)(O)OCCC=C>>*[B:20](*)O.*[B-](*)(O)OCCC=C.C=CCC[O-:21] 20,21=21
σ_B-O > σ^*_H-O > σ^*_B-O *[B-:10](*)(O)[O:11]CCC=C.*[B-:22](*)([O:21][H:20])[O:23]CCC=C>>*[B-:22](=[O:21])*.*[B-:10](*)([H:20])O.C=CCC[O-:23].C=CCC[O+:11] 10,11=10,20;20,21=21,22;22,23=23
6263

---

[H:9][C:3](=[C:4]([H:11])[C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[O-:2])[H:10].[H:1][O:5][H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '12\tsigma\t6\t2; 4\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].C=CCC[O-:10]>>[H:20][O:10]CCC=C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](C[O-:10])[C:22](=C)[H:23].O>>[H-:23].[H:20][O:10]C[CH:21]=[C:22]=C.O 10=20;20,21=21,22;22,23=23
6265

---

[H:9][C:3](=[C:4]([H:11])[C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[O-:2])[H:10].[H:1][O:5][H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tpi\t3\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].C=CCC[O-:10]>>[H:20][O:10]CCC=C.[OH-:21] 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][OH:21].[CH2:11]=[CH:10]CC[O-]>>[H:20][CH:10]([CH2+:11])CC[O-].[OH-:21] 10,11=10,20;20,21=21
6265

---

[H:3][B:1]([H:8])[H:9].[H:10][C:6](=[C:5]([H:12])[C:2]([H:13])([H:14])[O-:4])[H:11].[Na+:7]
('3\tsigma\t1\t2', '5\tpi\t6\t2; 1\tp\tNone\t0') ('3\tsigma\t1\t2', '2\tsigma\t5\t2')
σ_H-B > π^*_C=C > p_B [H:10][BH2:22].[CH2:21]=[CH:20]C[O-].[Na+]>>[H:10][CH:20]([CH2:21][BH2:22])C[O-].[Na+] 10,22=10,20;20,21=21,22
σ_H-B > σ^*_C-C [H:10][BH2:11].C=[CH:21][CH2:20][O-].[Na+]>>[H:10][CH2:20][O-].[BH2+:11].C=[CH-:21].[Na+] 10,11=10,20;20,21=21
6268

---

[R1][B:2]([R4])[C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[O:8][H:16].[H:17][O:9][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '10\tsigma\t5\t2; 2\tsigma\t1\t2')
n_O > p_B *[B:20](*)CCCO.O[O-:10]>>*[B-:20](*)(CCCO)[O:10]O 10=20
n_O > σ^*_H-C > σ^*_B- *[B:22]([R23])[CH:21]([H:20])CCO.O[O-:10]>>*[B:22]=[CH:21]CCO.[R23].[H:20][O:10]O 10=20;20,21=21,22;22,23=23
6274

---

[R1][B:2]([R4])[C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[O:8][H:16].[H:17][O:9][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('3\tsp3\tNone\t2', '12\tsigma\t6\t2; 7\tsigma\t8\t2')
n_O > p_B *[B:20](*)CCCO.O[O-:10]>>*[B-:20](*)(CCCO)[O:10]O 10=20
n_O > σ^*_H-C > σ^*_C-O *B(*)C[CH:21]([H:20])[CH2:22][OH:23].O[O-:10]>>*B(*)C[CH:21]=[CH2:22].[H:20][O:10]O.[OH-:23] 10=20;20,21=21,22;22,23=23
6274

---

[R1][B:2]([R4])[C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[O:8][H:16].[H:17][O:9][O-:3]
('3\tsp3\tNone\t2', '2\tp\tNone\t0') ('8\tsigma\t16\t2', '2\tp\tNone\t0')
n_O > p_B *[B:20](*)CCCO.O[O-:10]>>*[B-:20](*)(CCCO)[O:10]O 10=20
σ_O-H > p_B *[B:20](*)CCC[O:10][H:11].O[O-]>>*[B-:20]1(CCC[O:10]1)*.[H+:11].O[O-] 10,11=10,20
6274

---

[R5][B-:2]([R6])([C:1]([H:10])([H:11])[C:7]([H:12])([H:13])[C:8]([H:14])([H:15])[O:9][H:16])[O:3][O:4][H:17]
('1\tsigma\t2\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '4\tsigma\t3\t2')
σ_C-B > σ^*_O-O *[B-:11](*)([CH2:10]CCO)[O:20][OH:21]>>*[B:11](*)[O:20][CH2:10]CCO.[OH-:21] 10,11=10,20;20,21=21
σ_C-B > σ^*_O-O *[B-:11](*)([CH2:10]CCO)[O:21][OH:20]>>*[B:11](*)[O-:21].C([CH2:10][OH:20])CO 10,11=10,20;20,21=21
6277

---

[R1][B:2]([R3])[O:5][C:6]([H:10])([H:11])[C:7]([H:12])([H:13])[C:8]([H:14])([H:15])[O:9][H:16].[H:17][O-:4]
('4\tsp3\tNone\t2', '2\tp\tNone\t0') ('4\tsp3\tNone\t2', '12\tsigma\t7\t2')
n_O > p_B *[B:20](*)OCCCO.[OH-:10]>>*[B-:20](*)([OH:10])OCCCO 10=20
n_O > σ^*_H-C *B(*)OC[CH:21]([H:20])CO.[OH-:10]>>*B(*)OC[CH-:21]CO.[H:20][OH:10] 10=20;20,21=21
6280

---

[R1][B-:2]([R4])([O:5][H:10])[O:3][C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O:9][H:17]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tsigma\t3\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21]CCCO>>*[B:20](*)O.C(CO)C[O-:21] 20,21=21
n_O > σ^*_B-O *[B-:20](*)([OH:10])[O:21]CCCO>>*[B-:20](=[OH+:10])*.C(CO)C[O-:21] 10=20;20,21=21
6283

---

[R1][B-:2]([R4])([O:5][H:10])[O:3][C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O:9][H:17].[R10001][B-:10002]([R10004])([O:10005][H:10010])[O:10003][C:10006]([H:10011])([H:10012])[C:10007]([H:10013])([H:10014])[C:10008]([H:10015])([H:10016])[O:10009][H:10017]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '10002\tsigma\t10001\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21]CCCO.*[B-](*)(O)OCCCO>>*[B:20](*)O.*[B-](*)(O)OCCCO.C(CO)C[O-:21] 20,21=21
σ_B-O > σ^*_B- *[B-:10](*)(O)[O:11]CCCO.*[B-:20]([R21])(O)OCCCO>>*[B-:10](*)([B-:20](*)(O)OCCCO)O.[R21].C(CO)C[O+:11] 10,11=10,20;20,21=21
6284

---

[R1][B-:2]([R4])([O:5][H:10])[O:3][C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O:9][H:17].[R10001][B-:10002]([R10004])([O:10005][H:10010])[O:10003][C:10006]([H:10011])([H:10012])[C:10007]([H:10013])([H:10014])[C:10008]([H:10015])([H:10016])[O:10009][H:10017]
('2\tsigma\t3\t2', '2\tsigma\t3\t2') ('2\tsigma\t3\t2', '10003\tsigma\t10006\t2')
σ_B-O > σ^*_B-O *[B-:20](*)(O)[O:21]CCCO.*[B-](*)(O)OCCCO>>*[B:20](*)O.*[B-](*)(O)OCCCO.C(CO)C[O-:21] 20,21=21
σ_B-O > σ^*_O-C *[B-:10](*)(O)[O:11]CCCO.*[B-](*)(O)[O:20][CH2:21]CCO>>*[B-:10](*)(O)[O:20][B-](*)(*)O.[CH2-:21]CCO.C(CO)C[O+:11] 10,11=10,20;20,21=21
6284

---

[H:9][C:3]([H:10])([C:7]([H:14])([H:15])[O-:2])[C:4]([H:11])([H:12])[O:6][H:13].[H:1][O:5][H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].C(CO)C[O-:10]>>[H:20][O:10]CCCO.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CO)C[O-:10].O>>[H:20][O:10]C[CH-:21]CO.O 10=20;20,21=21
6286

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '84\tsigma\t23\t2; 4\tsigma\t1\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_H-N > σ^*_C-C [H:20][N:21]([C@H:22](C)[C:23](=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)C(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>[H:20][NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC.C[C@@H:22]=[N:21]C(=O)OCC1c2ccccc2-c3c1cccc3.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C-:23]=O 10=20;20,21=21,22;22,23=23
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tpi\t9\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > π^*_C=N C[C@H](C(=O)O/[C:20](=[N:21]/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H](C(=O)O[C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)(NC2CCCCC2)[N-:21]C3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tpi\t24\t2; 23\tsigma\t84\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > π^*_O=C > σ^*_N-H [H:23][N:22]([C@H](C)C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)[C:21](=[O:20])OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>[H-:23].C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)[N:22]=[C:21](OCC3c4ccccc4-c5c3cccc5)[O:20][NH2+:10][C@H](CCO)C(=O)OCc6ccc(cc6)OC 10=20;20,21=21,22;22,23=23
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '24\tpi\t25\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > π^*_C=O C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)N[C:20](=[O:21])OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)N[C:20]([NH2+:10][C@H](CCO)C(=O)OCc3ccc(cc3)OC)([O-:21])OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '33\tpi\t32\t2; 31\tsigma\t89\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > π^*_C:C > σ^*_C-H [H:23][c:22]1[cH:21][cH:20]c-2c(c1)C(c3c2cccc3)COC(=O)N[C@H](C)C(=O)O/C(=N/C4CCCCC4)/NC5CCCCC5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>[H-:23].C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-[c]5c3c[c:22][cH:21][cH:20]5[NH2+:10][C@H](CCO)C(=O)OCc6ccc(cc6)OC 10=20;20,21=21,22;22,23=23
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '37\tsigma\t38\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_C:C C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3[cH:20][cH:21]cc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3[cH:20]([cH-:21]cc5)[NH2+:10][C@H](CCO)C(=O)OCc6ccc(cc6)OC 10=20;20,21=21
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '42\tsigma\t43\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_O-C C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.C[O:20][c:21]1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.C[O:20][NH2+:10][C@H](CCO)C(=O)OCc1cc[c-:21]cc1 10=20;20,21=21
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '102\tsigma\t48\t2; 43\tsigma\t42\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-O [H:20][c:21]1cc(cc[c:22]1[O:23]C)COC(=O)[C@@H](CCO)[NH2:10].C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5>>[H:20][NH2+:10][C@H](CCO)C(=O)OCc1cc[c:22][c:21]c1.C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.C[O-:23] 10=20;20,21=21,22;22,23=23
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '43\tpi\t48\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > π^*_C-C C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.CO[c:20]1ccc(c[cH:21]1)COC(=O)[C@@H](CCO)[NH2:10]>>[cH-:21]=cc1cc[c:20]([NH2+:10][C@@H](C(=O)OC1)CCO)OC.C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5 10=20;20,21=21
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '103\tsigma\t49\t2; 46\tsigma\t45\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][CH:21]([c:22]1[cH:23]cc(cc1)OC)OC(=O)[C@@H](CCO)[NH2:10].C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5>>[H:20][NH2+:10][C@H](CCO)C(=O)O[CH:21]=[c:22]1[cH-:23]cc(cc1)OC.C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5 10=20;20,21=21,22;22,23=23
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '46\tpi\t47\t2; 48\tpi\t43\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > π^*_C-C > π^*_C-C C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.CO[c:23]1cc[c:20]([cH:21][cH:22]1)COC(=O)[C@@H](CCO)[NH2:10]>>[cH:22]=[cH:21].C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.CO[c-:23]=cc=[c:20]1COC(=O)[C@H]([NH2+:10]1)CCO 10=20;20,21=21,22;22,23=23
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '54\tsigma\t53\t2; 51\tpi\t52\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=O [H:20][C@@:21](CCO)([C:22](=[O:23])OCc1ccc(cc1)OC)[NH2:10].C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5>>[H:20][NH2+:10][C@@:21](=[C:22]([O-:23])OCc1ccc(cc1)OC)CCO.C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5 10=20;20,21=21,22;22,23=23
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t4\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][C@@:11](C)([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)N>>[H:10][C:20]([C@@+:11](C)NC(=O)OCC1c2ccccc2-c3c1cccc3)([O-:21])O/C(=N/C4CCCCC4)/NC5CCCCC5.COc1ccc(cc1)COC(=O)[C@@H](CCO)N 10,11=10,20;20,21=21
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tsigma\t10\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
σ_C-C > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/[CH:11]1CCCC[CH2:10]1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)N>>C[C@H]([C:20]1([CH2:10]CCCC[CH+:11]/N=C(/O1)\NC2CCCCC2)[O-:21])NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)N 10,11=10,20;20,21=21
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('23\tsigma\t4\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
σ_N-C > π^*_C=O C[C@H:11]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)[NH:10]C(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)N>>C[C@@H+:11][C:20]([NH:10]C(=O)OCC1c2ccccc2-c3c1cccc3)([O-:21])O/C(=N/C4CCCCC4)/NC5CCCCC5.COc1ccc(cc1)COC(=O)[C@@H](CCO)N 10,11=10,20;20,21=21
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('25\tpi\t24\t2; 23\tsigma\t84\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
σ_N-H > π_O=C > π^*_C=O [H:13][N:12]([C@H](C)[C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)[C:11](=[O:10])OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)N>>[H+:13].C[C@@H]1[C:20]([O:10][C:11](=[N:12]1)OCC2c3ccccc3-c4c2cccc4)([O-:21])O/C(=N/C5CCCCC5)/NC6CCCCC6.COc1ccc(cc1)COC(=O)[C@@H](CCO)N 10,11=10,20;12,13=11,12;20,21=21
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('25\tpi\t24\t2; 26\tsp3\tNone\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_O > π_O=C > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)N[C:11](=[O:10])[O:12]CC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)N>>C[C@@H]1[C:20]([O:10][C:11](=[O+:12]CC2c3ccccc3-c4c2cccc4)N1)([O-:21])O/C(=N/C5CCCCC5)/NC6CCCCC6.COc1ccc(cc1)COC(=O)[C@@H](CCO)N 10,11=10,20;12=11;20,21=21
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('29\tpi\t34\t2; 35\tpi\t40\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
π_C-C > π_C:C > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3[c:10]4cccc[c:11]4-[c:12]5c3ccc[cH:13]5.COc1ccc(cc1)COC(=O)[C@@H](CCO)N>>[cH+:13]=cc=cc1[c:12]=[c:11]2cccc[c:10]23C1COC(=O)N[C@@H]([C:20]3([O-:21])O/C(=N/C4CCCCC4)/NC5CCCCC5)C.COc1ccc(cc1)COC(=O)[C@@H](CCO)N 10,11=10,20;12,13=11,12;20,21=21
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('48\tpi\t43\t2; 42\tsp3\tNone\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_O > π_C-C > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.C[O:12][c:11]1ccc(c[cH:10]1)COC(=O)[C@@H](CCO)N>>C[C@H]([C:20]([cH:10]=cc(=cc=[c:11]=[O+:12]C)COC(=O)[C@@H](CCO)N)([O-:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5 10,11=10,20;12=11;20,21=21
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('43\tpi\t48\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
π_C-C > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.CO[c:10]1ccc(c[cH:11]1)COC(=O)[C@@H](CCO)N>>[cH+:11]=cc(=cc=[c:10]([C:20]([C@@H](C)NC(=O)OCC1c2ccccc2-c3c1cccc3)([O-:21])O/C(=N/C4CCCCC4)/NC5CCCCC5)OC)COC(=O)[C@@H](CCO)N 10,11=10,20;20,21=21
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('54\tsigma\t53\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][C@@:11](CCO)(C(=O)OCc1ccc(cc1)OC)N.C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5>>[H:10][C:20]([C@@H](C)NC(=O)OCC1c2ccccc2-c3c1cccc3)([O-:21])O/C(=N/C4CCCCC4)/NC5CCCCC5.COc1ccc(cc1)COC(=O)[C@@+:11](CCO)N 10,11=10,20;20,21=21
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('88\tsigma\t30\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1cccc-2c1C(c3c2cccc3)COC(=O)N[C@H](C)[C:20](=[O:21])O/C(=N/C4CCCCC4)/NC5CCCCC5.COc1ccc(cc1)COC(=O)[C@@H](CCO)N>>[H:10][C:20]([C@@H](C)NC(=O)OCC1c2ccccc2-c3c1[c+:11]ccc3)([O-:21])O/C(=N/C4CCCCC4)/NC5CCCCC5.COc1ccc(cc1)COC(=O)[C@@H](CCO)N 10,11=10,20;20,21=21
6289

---

[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('99\tsigma\t44\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1cc(ccc1OC)COC(=O)[C@@H](CCO)N.C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5>>[H:10][C:20]([C@@H](C)NC(=O)OCC1c2ccccc2-c3c1cccc3)([O-:21])O/C(=N/C4CCCCC4)/NC5CCCCC5.COc1ccc(c[c+:11]1)COC(=O)[C@@H](CCO)N 10,11=10,20;20,21=21
6289

---

[H:10090][c:10032]1[c:10031]([c:10030]([c:10029]2[c:10034]([c:10033]1[H:10091])-[c:10035]3[c:10040]([c:10039]([c:10038]([c:10037]([c:10036]3[C:10028]2([H:10087])[C:10027]([H:10085])([H:10086])[O:10026][C:10024](=[O:10025])[N:10023]([H:10084])[C@@:10004]([H:10006])([C:10001](=[O:10002])[O:10007]/[C:10008](=[N:10009]/[C:10010]4([C:10015]([C:10014]([C:10013]([C:10012]([C:10011]4([H:10062])[H:10063])([H:10064])[H:10065])([H:10066])[H:10067])([H:10068])[H:10069])([H:10070])[H:10071])[H:10061])/[N:10016]([H:10072])[C:10017]5([C:10022]([C:10021]([C:10020]([C:10019]([C:10018]5([H:10074])[H:10075])([H:10076])[H:10077])([H:10078])[H:10079])([H:10080])[H:10081])([H:10082])[H:10083])[H:10073])[C:10003]([H:10058])([H:10059])[H:10060])[H:10092])[H:10093])[H:10094])[H:10095])[H:10088])[H:10089].[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10007\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
σ_C-O > π^*_C=O C[C@H]([C:10](=O)[O:11]/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)N>>C[C@H]([C:10](=O)[C:20]([C@@H](C)NC(=O)OCC1c2ccccc2-c3c1cccc3)([O-:21])O/C(=N/C4CCCCC4)/NC5CCCCC5)NC(=O)OCC6c7ccccc7-c8c6cccc8.COc1ccc(cc1)COC(=O)[C@@H](CCO)N.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O+:11] 10,11=10,20;20,21=21
6291

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t21\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_N-C C[C@H]([C@@:21]([NH2+:20][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@@-:21]([O-])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2+:20][N:10](C2CCCCC2)C(=O)NC3CCCCC3 10=20;20,21=21
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '78\tsigma\t7\t2; 6\tsigma\t76\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][CH:22]([CH:21]([H:20])O)[C@H](C(=O)OCc1ccc(cc1)OC)[NH2+][C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H-:23].[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH2+][C@H]([CH:22]=[CH:21]O)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21,22;22,23=23
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t4\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_C-C C[C@H]([C@@]([NH2+][C@H:21](CCO)[C:20](=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@@]([NH2+][C@H-:21]CCO)([O-])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)CO[C:20](=O)[N:10](C2CCCCC2)C(=O)NC3CCCCC3 10=20;20,21=21
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t9\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_O-C C[C@H]([C@@]([NH2+][C@H](CCO)[C:21](=O)[O:20]Cc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@@]([NH2+][C@H](CCO)[C-:21]=O)([O-])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)C[O:20][N:10](C2CCCCC2)C(=O)NC3CCCCC3 10=20;20,21=21
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tpi\t15\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > π^*_C-C C[C@H]([C@@]([NH2+][C@H](CCO)C(=O)OCc1ccc([cH:21][cH:20]1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[cH-:21]=c(c=cc(=[cH:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2)COC(=O)[C@@H](CCO)[NH2+][C@]([C@@H](C)NC(=O)OCC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7)OC 10=20;20,21=21
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '85\tsigma\t17\t2; 16\tsigma\t15\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1cc(c[cH:23][c:22]1OC)COC(=O)[C@@H](CCO)[NH2+][C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH2+][C@H](CCO)C(=O)OCc1c[cH-:23][c:22]([c:21]c1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21,22;22,23=23
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '85\tsigma\t17\t2; 18\tpi\t13\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][c:23](ccc1OC)COC(=O)[C@@H](CCO)[NH2+][C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.[cH:22]=[c:21]c(=cc=[c-:23]COC(=O)[C@@H](CCO)[NH2+][C@]([C@@H](C)NC(=O)OCC1c2ccccc2-c3c1cccc3)([O-])O/C(=N/C4CCCCC4)/NC5CCCCC5)OC 10=20;20,21=21,22;22,23=23
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 21\tsigma\t22\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_H-N > σ^*_C-C [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@:22]([C@@H:23](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H-:23]NC(=O)OCC1c2ccccc2-c3c1cccc3.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH+:21]=[C@@:22]([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3 10=20;20,21=21,22;22,23=23
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '27\tpi\t26\t2; 25\tsigma\t22\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > π^*_O=C > σ^*_N-C C[C@H:23]([C@@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)[NH:22][C:21](=[O:20])OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@@H-:23][C@@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.c1ccc2c(c1)-c3ccccc3C2CO[C:21](=[NH:22])[O:20][N:10](C4CCCCC4)C(=O)NC5CCCCC5 10=20;20,21=21,22;22,23=23
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '30\tsigma\t96\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1(c2ccccc2-c3c1cccc3)COC(=O)N[C@H](C)[C@@]([NH2+][C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H-:21].C[C@H]([C@@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OC[C:20]4(c5ccccc5-c6c4cccc6)[N:10](C7CCCCC7)C(=O)NC8CCCCC8 10=20;20,21=21
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '33\tpi\t32\t2; 31\tpi\t36\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > π^*_C:C > π^*_C:C C[C@H]([C@@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4[c:22]5[cH:21][cH:20]cc[c:23]5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-[c-:23]6[c:22]4[cH:21][cH:20](cc6)[N:10](C7CCCCC7)C(=O)NC8CCCCC8 10=20;20,21=21,22;22,23=23
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '97\tsigma\t32\t2; 31\tpi\t36\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_H-C > π^*_C:C [H:20][c:21]1ccc[c:23]-2[c:22]1C(c3c2cccc3)COC(=O)N[C@H](C)[C@@]([NH2+][C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-[c-:23]6[c:22]4[c:21]ccc6 10=20;20,21=21,22;22,23=23
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '35\tpi\t34\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > π^*_C:C C[C@H]([C@@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5cc[cH:21][cH:20]c5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5cc[cH-:21][cH:20](c5-c6c4cccc6)[N:10](C7CCCCC7)C(=O)NC8CCCCC8 10=20;20,21=21
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '31\tpi\t36\t2; 35\tsigma\t100\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > π^*_C:C > σ^*_C-H [H:23][c:22]1ccc[c:20]2[c:21]1-c3ccccc3C2COC(=O)N[C@H](C)[C@@]([NH2+][C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H-:23].C[C@H]([C@@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-[c:21]6[c:20]4(ccc[c:22]6)[N:10](C7CCCCC7)C(=O)NC8CCCCC8 10=20;20,21=21,22;22,23=23
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '36\tsigma\t37\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_C-C C[C@H]([C@@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5cccc[c:20]5-[c:21]6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC(c4cccc[c-:21]4)c5cccc[c:20]5[N:10](C6CCCCC6)C(=O)NC7CCCCC7 10=20;20,21=21
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '31\tpi\t36\t2; 37\tsigma\t38\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > π^*_C:C > σ^*_C:C C[C@H]([C@@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4[c:20]5cccc[c:21]5-[c:22]6[c:23]4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4[c-:23]5cccc[c:22]5=[c:21]6[c:20]4(cccc6)[N:10](C7CCCCC7)C(=O)NC8CCCCC8 10=20;20,21=21,22;22,23=23
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '42\tpi\t37\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > π^*_C-C C[C@H]([C@@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-[c:21]6c4ccc[cH:20]6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-[c-:21]c4c=cc=[cH:20][N:10](C6CCCCC6)C(=O)NC7CCCCC7 10=20;20,21=21
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '45\tsigma\t44\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_C-O C[C@H]([C@@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])[O:21]/[C:20](=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])[O-:21])NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/[C:20](=N/C2CCCCC2)/[N:10](C3CCCCC3)C(=O)NC4CCCCC4 10=20;20,21=21
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '70\tsigma\t71\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_C-C C[C@H]([C@@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCC[CH2:21][CH2:20]2>>C[C@H]([C@@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.[CH2-:21]CCCC1[CH2:20][N:10]1C(=O)NC2CCCCC2 10=20;20,21=21
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t12\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
σ_O-C > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)[O:10][CH2:11]c1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][O:10]C(=O)[C@@H](CCO)[NH:21][C@]([C@@H](C)NC(=O)OCC1c2ccccc2-c3c1cccc3)([O-])O/C(=N/C4CCCCC4)/NC5CCCCC5.COc1ccc(cc1)[CH2+:11].C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('13\tsigma\t14\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
σ_C:C > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OC[c:10]1ccc(c[cH:11]1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][c:10]1(ccc(c[cH+:11]1)OC)COC(=O)[C@@H](CCO)[NH:21][C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('47\tsigma\t52\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/[CH:10]5[CH2:11]CCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][CH:10](CCCC[CH2+:11])/N=C(\NC1CCCCC1)/O[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([NH:21][C@H](CCO)C(=O)OCc5ccc(cc5)OC)[O-].C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('53\tsigma\t45\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/[C:11](=N/C5CCCCC5)/[NH:10]C6CCCCC6.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][NH:10]C1CCCCC1.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/[C+:11]=N/C2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('54\tsigma\t59\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/N[CH:10]6[CH2:11]CCCC6.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][CH:10](CCCC[CH2+:11])N/C(=N\C1CCCCC1)/O[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([NH:21][C@H](CCO)C(=O)OCc5ccc(cc5)OC)[O-].C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6292

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('71\tsigma\t70\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-]C2CCC[CH2:10][CH2:11]2>>[H:20][CH2:10]CCCC([CH2+:11])[N-]C(=O)NC1CCCCC1.C[C@H]([C@@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10,11=10,20;20,21=21
6292

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H]([C@@](N[C@H]([CH2:20][CH2:21]O)C(=O)OCc1ccc(cc1)OC)([O-:10])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@]1(N[C@H]([CH2:20][O:10]1)C(=O)OCc2ccc(cc2)OC)O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OCC5c6ccccc6-c7c5cccc7.[CH2-:21]O 10=20;20,21=21
6295

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '67\tsigma\t17\t2; 16\tsigma\t14\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH:21](c1ccc(cc1)OC)[O:22][C:23](=O)[C@@H](CCO)N[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-:10])O/C(=N/C5CCCCC5)/NC6CCCCC6>>[H:20][O:10][C@@]([C@@H](C)NC(=O)OCC1c2ccccc2-c3c1cccc3)(N[C@H](CCO)[C-:23]=O)O/C(=N/C4CCCCC4)/NC5CCCCC5.COc1ccc(cc1)[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
6295

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '67\tsigma\t17\t2; 18\tpi\t23\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][CH:21]([c:22]1[cH:23]cc(cc1)OC)OC(=O)[C@@H](CCO)N[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-:10])O/C(=N/C5CCCCC5)/NC6CCCCC6>>[H:20][O:10][C@@]([C@@H](C)NC(=O)OCC1c2ccccc2-c3c1cccc3)(N[C@H](CCO)C(=O)O[CH:21]=[c:22]=cc=c(c=[cH-:23])OC)O/C(=N/C4CCCCC4)/NC5CCCCC5 10=20;20,21=21,22;22,23=23
6295

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tpi\t23\t2; 22\tsigma\t71\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][c:20](ccc1OC)COC(=O)[C@@H](CCO)N[C@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-:10])O/C(=N/C5CCCCC5)/NC6CCCCC6>>[H-:23].[cH:21]=[c:22]c(=cc=[c:20]1COC(=O)[C@H](N[C@@]([O:10]1)([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)O/C(=N/C5CCCCC5)/NC6CCCCC6)CCO)OC 10=20;20,21=21,22;22,23=23
6295

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '105\tsigma\t49\t2; 50\tsigma\t51\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1ccc2[c:23]([cH:22]1)-c3ccccc3C2COC(=O)N[C@H](C)[C@@](N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-:10])O/C(=N/C5CCCCC5)/NC6CCCCC6>>[H:20][O:10][C@@]([C@@H](C)NC(=O)OCC1c2ccccc2-[c-:23]c1c=c[c:21]=[cH:22])(N[C@H](CCO)C(=O)OCc3ccc(cc3)OC)O/C(=N/C4CCCCC4)/NC5CCCCC5 10=20;20,21=21,22;22,23=23
6295

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '46\tpi\t51\t2; 52\tpi\t57\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > π^*_C:C > π^*_C-C C[C@H]([C@@](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4[c:20]5cccc[c:21]5-[c:22]6c4ccc[cH:23]6>>[cH-:23]=cc=cc1[c:22]=[c:21]2cccc[c:20]23C1COC(=O)N[C@@H]([C@]([O:10]3)(N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)O/C(=N/C5CCCCC5)/NC6CCCCC6)C 10=20;20,21=21,22;22,23=23
6295

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_N-C > σ^*_C-O C[C@H]([C@@:20]([NH:10][C@H:11](CCO)C(=O)OCc1ccc(cc1)OC)([O-])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[NH:10])[O-])NC(=O)OCC1c2ccccc2-c3c1cccc3.COc1ccc(cc1)COC(=O)[C@H+:11]CCO.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6295

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsigma\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C[C@H]([C@@:20](N[C@H](C[CH2:11][OH:10])C(=O)OCc1ccc(cc1)OC)([O-])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20](N[C@H](C[CH2+:11])C(=O)OCc1ccc(cc1)OC)([OH:10])[O-])NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6295

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('15\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=[O:10])OCc1ccc(cc1)OC)([O-])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20]1(N[C@@H](C(=[O+:10]1)OCc2ccc(cc2)OC)CCO)[O-])NC(=O)OCC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
6295

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('21\tsigma\t24\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1cc[c:10](cc1)[O:11]C)([O-])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20]1([c:10]2ccc(cc2)COC(=O)[C@H](N1)CCO)[O-])NC(=O)OCC3c4ccccc4-c5c3cccc5.C[O+:11].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6295

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('28\tsigma\t29\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])[O:21]/C(=N/C2CCC[CH2:11][CH2:10]2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20]([CH2:10]C(CCC[CH2+:11])/N=C(\NC1CCCCC1)/[O-:21])(N[C@H](CCO)C(=O)OCc2ccc(cc2)OC)[O-])NC(=O)OCC3c4ccccc4-c5c3cccc5 10,11=10,20;20,21=21
6295

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('29\tsigma\t30\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])[O:21]/C(=N/C2CC[CH2:11][CH2:10]C2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20]([CH2:10]CC(CC[CH2+:11])/N=C(\NC1CCCCC1)/[O-:21])(N[C@H](CCO)C(=O)OCc2ccc(cc2)OC)[O-])NC(=O)OCC3c4ccccc4-c5c3cccc5 10,11=10,20;20,21=21
6295

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('36\tsigma\t91\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10]1CCCC(C1)N/C(=N\C2CCCCC2)/[O:21][C@:20]([C@@H](C)NC(=O)OCC3c4ccccc4-c5c3cccc5)(N[C@H](CCO)C(=O)OCc6ccc(cc6)OC)[O-]>>[H+:11].C[C@H]([C@:20]([CH:10]1CCCC(C1)N/C(=N\C2CCCCC2)/[O-:21])(N[C@H](CCO)C(=O)OCc3ccc(cc3)OC)[O-])NC(=O)OCC4c5ccccc5-c6c4cccc6 10,11=10,20;20,21=21
6295

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('47\tpi\t48\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
π_C:C > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5[cH:10][cH:11]ccc5-c6c4cccc6>>C[C@@H]1[C@:20]([cH:10]2[cH+:11]ccc-3c2C(COC(=O)N1)c4c3cccc4)(N[C@H](CCO)C(=O)OCc5ccc(cc5)OC)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6295

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('51\tsigma\t52\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5cccc[c:10]5-[c:11]6c4cccc6>>C[C@@H]1[C@:20]([c:10]2ccccc2C(COC(=O)N1)c3cccc[c+:11]3)(N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6295

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('53\tsigma\t52\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-[c:11]6[c:10]4cccc6>>C[C@@H]1[C@:20]([c:10]23cccc[c+:11]2-c4ccccc4C3COC(=O)N1)(N[C@H](CCO)C(=O)OCc5ccc(cc5)OC)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6295

---

[H:10105][c:10049]1[c:10048]([c:10047]([c:10046]2[c:10051]([c:10050]1[H:10106])-[c:10052]3[c:10057]([c:10056]([c:10055]([c:10054]([c:10053]3[C:10045]2([H:10102])[C:10044]([H:10100])([H:10101])[O:10043][C:10041](=[O:10042])[N:10040]([H:10099])[C@:10006]([H:10007])([C:10004]([H:10058])([H:10059])[H:10060])[C@@:10001]([N:10008]([H:10061])[C@@:10009]([H:10010])([C:10014](=[O:10015])[O:10016][C:10017]([H:10067])([H:10068])[c:10018]4[c:10023]([c:10022]([c:10021]([c:10020]([c:10019]4[H:10069])[H:10070])[O:10024][C:10025]([H:10073])([H:10074])[H:10075])[H:10071])[H:10072])[C:10011]([H:10062])([H:10063])[C:10012]([H:10064])([H:10065])[O:10013][H:10066])([O-:10002])[O:10003]/[C:10026](=[N:10005]/[C:10027]5([C:10032]([C:10031]([C:10030]([C:10029]([C:10028]5([H:10077])[H:10078])([H:10079])[H:10080])([H:10081])[H:10082])([H:10083])[H:10084])([H:10085])[H:10086])[H:10076])/[N:10033]([H:10087])[C:10034]6([C:10039]([C:10038]([C:10037]([C:10036]([C:10035]6([H:10089])[H:10090])([H:10091])[H:10092])([H:10093])[H:10094])([H:10095])[H:10096])([H:10097])[H:10098])[H:10088])[H:10107])[H:10108])[H:10109])[H:10110])[H:10103])[H:10104].[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10005\tpi\t10026\t2; 10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C[C@H]([C@@](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_O-C > π_N=C > σ^*_C-O C[C@H]([C@@:13](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])[O:12]/[C:11](=[N:10]/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@+:13](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[O-])NC(=O)OCC2c3ccccc3-c4c2cccc4.C[C@H]([C@@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([N:10](C2CCCCC2)[C:11](=[O:12])NC3CCCCC3)[O-])NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;12,13=11,12;20,21=21
6297

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_C-N C[C@H]([C@]([NH2+:21][C@H:20](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@]([NH2:21])([O-])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@H:20](CCO)[N:10](C2CCCCC2)C(=O)NC3CCCCC3 10=20;20,21=21
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tpi\t9\t2; 4\tsigma\t6\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > π^*_O=C > σ^*_C-C C[C@H]([C@]([NH2+][C@H:22]([CH2:23]CO)[C:21](=[O:20])OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@]([NH2+][C@H:22]=[C:21](OCc1ccc(cc1)OC)[O:20][N:10](C2CCCCC2)C(=O)NC3CCCCC3)([O-])O/C(=N/C4CCCCC4)/NC5CCCCC5)NC(=O)OCC6c7ccccc7-c8c6cccc8.[CH2-:23]CO 10=20;20,21=21,22;22,23=23
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_C-C C[C@H]([C@]([NH2+][C@H]([CH2:20][CH2:21]O)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@]([NH2+][C@H]([CH2:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2)C(=O)OCc3ccc(cc3)OC)([O-])O/C(=N/C4CCCCC4)/NC5CCCCC5)NC(=O)OCC6c7ccccc7-c8c6cccc8.[CH2-:21]O 10=20;20,21=21
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '78\tsigma\t7\t2; 6\tsigma\t76\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][CH:22]([CH:21]([H:20])O)[C@H](C(=O)OCc1ccc(cc1)OC)[NH2+][C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H-:23].[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH2+][C@H]([CH:22]=[CH:21]O)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21,22;22,23=23
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tsigma\t80\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_O-H [H:21][O:20]CC[C@H](C(=O)OCc1ccc(cc1)OC)[NH2+][C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H-:21].C[C@H]([C@]([NH2+][C@H](CC[O:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2)C(=O)OCc3ccc(cc3)OC)([O-])O/C(=N/C4CCCCC4)/NC5CCCCC5)NC(=O)OCC6c7ccccc7-c8c6cccc8 10=20;20,21=21
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '81\tsigma\t12\t2; 13\tsigma\t14\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][CH:21]([c:22]1ccc(c[cH:23]1)OC)OC(=O)[C@@H](CCO)[NH2+][C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH2+][C@H](CCO)C(=O)O[CH:21]=[c:22]1[cH-:23]cc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21,22;22,23=23
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '84\tsigma\t15\t2; 16\tpi\t17\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_H-C > π^*_C-C [H:20][c:21]1cc(c[cH:23][c:22]1OC)COC(=O)[C@@H](CCO)[NH2+][C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.[cH-:23]=cc(=c[c:21]=[c:22]OC)COC(=O)[C@@H](CCO)[NH2+][C@@]([C@@H](C)NC(=O)OCC1c2ccccc2-c3c1cccc3)([O-])O/C(=N/C4CCCCC4)/NC5CCCCC5 10=20;20,21=21,22;22,23=23
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '93\tsigma\t25\t2; 22\tsigma\t23\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_H-N > σ^*_C-H [H:23][C@@:22](C)([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)[N:21]([H:20])C(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H-:23].[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@@:22](=[N:21]C(=O)OCC1c2ccccc2-c3c1cccc3)[C@]([NH2+][C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6 10=20;20,21=21,22;22,23=23
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '93\tsigma\t25\t2; 26\tsigma\t28\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_H-N > σ^*_C-O [H:20][N:21]([C@H](C)[C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)[C:22](=O)[O:23]CC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)[N:21]=[C:22]=O.c1ccc2c(c1)-c3ccccc3C2C[O-:23] 10=20;20,21=21,22;22,23=23
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '30\tsigma\t29\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_C-C C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)O[CH2:21][CH:20]4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)O[CH2-:21].c1ccc2c(c1)-c3ccccc3[CH:20]2[N:10](C4CCCCC4)C(=O)NC5CCCCC5 10=20;20,21=21
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '39\tpi\t38\t2; 30\tsigma\t31\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > π^*_C-C > σ^*_C-C C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OC[CH:22]4[c:23]5ccccc5-c6[c:21]4[cH:20]ccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OC[CH:22]=[c:21]=c(c=cc=[cH:20][N:10](C4CCCCC4)C(=O)NC5CCCCC5)c6cccc[c-:23]6 10=20;20,21=21,22;22,23=23
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '34\tpi\t35\t2; 36\tpi\t31\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > π^*_C:C > π^*_C:C C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4[c:23]5cc[cH:20][cH:21][c:22]5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4[c-:23]5cc[cH:20]([cH:21][c:22]5-c6c4cccc6)[N:10](C7CCCCC7)C(=O)NC8CCCCC8 10=20;20,21=21,22;22,23=23
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '100\tsigma\t35\t2; 36\tpi\t31\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_H-C > π^*_C:C [H:20][c:21]1ccc[c:23]2[c:22]1-c3ccccc3C2COC(=O)N[C@H](C)[C@]([NH2+][C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4[c-:23]5[cH]cc[c:21][c:22]5-c6c4cccc6 10=20;20,21=21,22;22,23=23
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '104\tsigma\t42\t2; 37\tsigma\t38\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]2[c:22]1-c3ccccc3C2COC(=O)N[C@H](C)[C@]([NH2+][C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4[c-:23]5[cH]cc[c:21][c:22]5-c6c4cccc6 10=20;20,21=21,22;22,23=23
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '44\tsigma\t45\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_O-C C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])[O:20]/[C:21](=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])[O:20][N:10](C2CCCCC2)C(=O)NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)N/[C-:21]=N/C2CCCCC2 10=20;20,21=21
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '47\tsigma\t52\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_C-C C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/[CH:20]2[CH2:21]CCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/[CH:20](CCCC[CH2-:21])[N:10](C2CCCCC2)C(=O)NC3CCCCC3)/NC4CCCCC4)NC(=O)OCC5c6ccccc6-c7c5cccc7 10=20;20,21=21
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '108\tsigma\t49\t2; 48\tsigma\t106\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCCC([CH:22]1[H:23])/N=C(\NC2CCCCC2)/O[C@@]([C@@H](C)NC(=O)OCC3c4ccccc4-c5c3cccc5)([NH2+][C@H](CCO)C(=O)OCc6ccc(cc6)OC)[O-].C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H-:23].[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCC[CH:21]=[CH:22]2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21,22;22,23=23
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '112\tsigma\t51\t2; 50\tsigma\t49\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]CC(C1)/N=C(\NC2CCCCC2)/O[C@@]([C@@H](C)NC(=O)OCC3c4ccccc4-c5c3cccc5)([NH2+][C@H](CCO)C(=O)OCc6ccc(cc6)OC)[O-].C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C(C[CH2-:23])C[CH:21]=[CH2:22])/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5 10=20;20,21=21,22;22,23=23
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '53\tsigma\t45\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_N-C C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/[C:21](=N/C2CCCCC2)/[NH:20]C3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/[C-:21]=N/C2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.C1CCC(CC1)NC(=O)[N:10](C2CCCCC2)[NH:20]C3CCCCC3 10=20;20,21=21
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '57\tsigma\t56\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_C-C C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CC[CH2:20][CH2:21]C3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC(C[CH2-:21])CC[CH2:20][N:10](C3CCCCC3)C(=O)NC4CCCCC4)NC(=O)OCC5c6ccccc6-c7c5cccc7 10=20;20,21=21
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '61\tsigma\t60\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_C-C C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.[CH2:21]1CCC(C[CH2:20]1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.[CH2-:21]CCC1C[CH2:20][N:10](C(=O)N1)C2CCCCC2 10=20;20,21=21
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '70\tsigma\t141\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20]1CCCCC1[N-:10]C(=O)NC2CCCCC2.C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>[H-:21].C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N:10]2C3[CH:20]2CCCC3 10=20;20,21=21
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '71\tsigma\t70\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_C-C C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-:10]C2CCC[CH2:20][CH2:21]2>>C[C@H]([C@]([NH2+][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.[CH2-:21]C1CCC[CH2:20][N:10]1C(=O)NC2CCCCC2 10=20;20,21=21
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('41\tsigma\t42\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
σ_C:C > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cc[cH:10][cH:11]4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][cH:10]1ccc2c([cH+:11]1)-c3ccccc3C2COC(=O)N[C@H](C)[C@]([NH:21][C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('44\tsigma\t45\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
σ_O-C > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])[O:10]/[C:11](=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][O:10][C@@]([C@@H](C)NC(=O)OCC1c2ccccc2-c3c1cccc3)([NH:21][C@H](CCO)C(=O)OCc4ccc(cc4)OC)[O-].C1CCC(CC1)N/[C+:11]=N/C2CCCCC2.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('46\tsigma\t47\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=[N:10]/[CH:11]5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20]/[N:10]=C(\NC1CCCCC1)/O[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([NH:21][C@H](CCO)C(=O)OCc5ccc(cc5)OC)[O-].C1CC[CH+:11]CC1.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('46\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=[N:10]/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20]/[N+:10](=C(/NC1CCCCC1)\O[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([NH:21][C@H](CCO)C(=O)OCc5ccc(cc5)OC)[O-])/C6CCCCC6.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10=20;20,21=21
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('84\tsigma\t15\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][c:11]1cc(ccc1OC)COC(=O)[C@@H](CCO)[NH+:21]([H:20])[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][H:10].C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc([c+:11]c1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6298

---

[H:99][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:100])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:96])[C:29]([H:94])([H:95])[O:28][C:26](=[O:27])[N:25]([H:93])[C@:22]([H:23])([C:24]([H:90])([H:91])[H:92])[C@:21]([N+:1]([H:2])([H:75])[C@@:4]([H:5])([C:9](=[O:10])[O:11][C:12]([H:81])([H:82])[c:13]4[c:18]([c:17]([c:16]([c:15]([c:14]4[H:83])[H:84])[O:19][C:20]([H:87])([H:88])[H:89])[H:85])[H:86])[C:6]([H:76])([H:77])[C:7]([H:78])([H:79])[O:8][H:80])([O-:43])[O:44]/[C:45](=[N:46]/[C:47]5([C:52]([C:51]([C:50]([C:49]([C:48]5([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[H:105])/[N:53]([H:116])[C:54]6([C:59]([C:58]([C:57]([C:56]([C:55]6([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:117])[H:101])[H:102])[H:103])[H:104])[H:97])[H:98].[H:145][C:72]1([C:73]([C:74]([C:69]([C:70]([C:71]1([H:143])[H:144])([H:141])[H:142])([H:140])[N-:3][C:67](=[O:68])[N:66]([H:139])[C:63]2([C:64]([C:65]([C:60]([C:61]([C:62]2([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:137])[H:138])([H:135])[H:136])[H:134])([H:149])[H:150])([H:147])[H:148])[H:146]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('105\tsigma\t47\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][C:11]1(CCCCC1)/N=C(\NC2CCCCC2)/O[C@@]([C@@H](C)NC(=O)OCC3c4ccccc4-c5c3cccc5)([NH+:21]([H:20])[C@H](CCO)C(=O)OCc6ccc(cc6)OC)[O-].C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][H:10].C[C@H]([C@]([NH:21][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/[C+:11]2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6298

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '66\tsigma\t13\t2; 12\tsigma\t11\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][CH2:22][CH2:23][C@H](C(=O)OCc1ccc(cc1)OC)N[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-:10])O/C(=N/C5CCCCC5)/NC6CCCCC6>>[H:20][O:10][C@]([C@@H](C)NC(=O)OCC1c2ccccc2-c3c1cccc3)(N[C@H]([CH2-:23])C(=O)OCc4ccc(cc4)OC)O/C(=N/C5CCCCC5)/NC6CCCCC6.[CH2:22]=[O:21] 10=20;20,21=21,22;22,23=23
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '66\tsigma\t13\t2; 12\tsigma\t64\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-H [H:23][CH:22](C[C@H](C(=O)OCc1ccc(cc1)OC)N[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-:10])O/C(=N/C5CCCCC5)/NC6CCCCC6)[O:21][H:20]>>[H-:23].[H:20][O:10][C@]([C@@H](C)NC(=O)OCC1c2ccccc2-c3c1cccc3)(N[C@H](C[CH:22]=[O:21])C(=O)OCc4ccc(cc4)OC)O/C(=N/C5CCCCC5)/NC6CCCCC6 10=20;20,21=21,22;22,23=23
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tsigma\t21\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@H]([C@](N[C@H](CCO)C(=O)OCc1cc[c:21]([cH:20]c1)OC)([O-:10])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@]1(N[C@@H](C(=O)OCc2cc[c-:21]([cH:20](c2)[O:10]1)OC)CCO)O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OCC5c6ccccc6-c7c5cccc7 10=20;20,21=21
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tsigma\t70\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cc(ccc1OC)COC(=O)[C@@H](CCO)N[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-:10])O/C(=N/C5CCCCC5)/NC6CCCCC6>>[H-:21].C[C@H]([C@@]1(N[C@@H](C(=O)OCc2ccc([c:20](c2)[O:10]1)OC)CCO)O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OCC5c6ccccc6-c7c5cccc7 10=20;20,21=21
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '70\tsigma\t20\t2; 21\tsigma\t24\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][c:21]1cc(cc[c:22]1[O:23]C)COC(=O)[C@@H](CCO)N[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-:10])O/C(=N/C5CCCCC5)/NC6CCCCC6>>[H:20][O:10][C@]([C@@H](C)NC(=O)OCC1c2ccccc2-c3c1cccc3)(N[C@H](CCO)C(=O)OCc4cc[c:22][c:21]c4)O/C(=N/C5CCCCC5)/NC6CCCCC6.C[O-:23] 10=20;20,21=21,22;22,23=23
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t23\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@H]([C@](N[C@H](CCO)C(=O)OCc1[cH:21][cH:20]c(cc1)OC)([O-:10])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@]1(N[C@@H](C(=O)OCc2[cH-:21][cH:20](c(cc2)OC)[O:10]1)CCO)O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OCC5c6ccccc6-c7c5cccc7 10=20;20,21=21
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '87\tsigma\t33\t2; 26\tpi\t5\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-N > π^*_C=N [H:20][N:21](C1CCCCC1)/[C:22](=[N:23]\C2CCCCC2)/O[C@@]([C@@H](C)NC(=O)OCC3c4ccccc4-c5c3cccc5)(N[C@H](CCO)C(=O)OCc6ccc(cc6)OC)[O-:10]>>[H:20][O:10][C@]([C@@H](C)NC(=O)OCC1c2ccccc2-c3c1cccc3)(N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)O[C:22](=[N:21]C5CCCCC5)[N-:23]C6CCCCC6 10=20;20,21=21,22;22,23=23
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t27\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_N-C C[C@H]([C@](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])O/C(=[N:20]/[CH:21]2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@]1(OC(=[N:20][O:10]1)NC2CCCCC2)N[C@H](CCO)C(=O)OCc3ccc(cc3)OC)NC(=O)OCC4c5ccccc5-c6c4cccc6.C1CC[CH-:21]CC1 10=20;20,21=21
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '26\tpi\t5\t2; 27\tsigma\t32\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > π^*_C=N > σ^*_C-C C[C@H]([C@](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])O/[C:20](=[N:21]/[CH:22]2[CH2:23]CCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@]1([O:10][C:20](O1)(NC2CCCCC2)[N:21]=[CH:22]CCCC[CH2-:23])N[C@H](CCO)C(=O)OCc3ccc(cc3)OC)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21,22;22,23=23
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '26\tpi\t5\t2; 27\tsigma\t76\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > π^*_C=N > σ^*_C-H [H:23][C:22]1(CCCCC1)/[N:21]=[C:20](\NC2CCCCC2)/O[C@@]([C@@H](C)NC(=O)OCC3c4ccccc4-c5c3cccc5)(N[C@H](CCO)C(=O)OCc6ccc(cc6)OC)[O-:10]>>[H-:23].C[C@H]([C@@]1([O:10][C:20](O1)(NC2CCCCC2)[N:21]=[C:22]3CCCCC3)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)NC(=O)OCC5c6ccccc6-c7c5cccc7 10=20;20,21=21,22;22,23=23
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '76\tsigma\t27\t2; 28\tsigma\t29\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1(CCC[CH2:23][CH2:22]1)/N=C(\NC2CCCCC2)/O[C@@]([C@@H](C)NC(=O)OCC3c4ccccc4-c5c3cccc5)(N[C@H](CCO)C(=O)OCc6ccc(cc6)OC)[O-:10]>>[H:20][O:10][C@]([C@@H](C)NC(=O)OCC1c2ccccc2-c3c1cccc3)(N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)O/C(=N/[C:21](=[CH2:22])CCC[CH2-:23])/NC5CCCCC5 10=20;20,21=21,22;22,23=23
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '36\tsigma\t91\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCCC(C1)N/C(=N\C2CCCCC2)/O[C@@]([C@@H](C)NC(=O)OCC3c4ccccc4-c5c3cccc5)(N[C@H](CCO)C(=O)OCc6ccc(cc6)OC)[O-:10]>>[H-:21].C[C@H]([C@@]1([O:10][CH:20]2CCCC(C2)N/C(=N\C3CCCCC3)/O1)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)NC(=O)OCC5c6ccccc6-c7c5cccc7 10=20;20,21=21
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '51\tpi\t46\t2; 45\tsigma\t102\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > π^*_C:C > σ^*_C-H [H:23][C:22]1([c:21]2cccc[c:20]2-c3c1cccc3)COC(=O)N[C@H](C)[C@](N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-:10])O/C(=N/C5CCCCC5)/NC6CCCCC6>>[H-:23].C[C@@H]1[C@@]([O:10][c:20]2-3cccc[c:21]2=[C:22](COC(=O)N1)c4c3cccc4)(N[C@H](CCO)C(=O)OCc5ccc(cc5)OC)O/C(=N/C6CCCCC6)/NC7CCCCC7 10=20;20,21=21,22;22,23=23
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '103\tsigma\t47\t2; 46\tsigma\t45\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc-2[c:22]1[CH:23](c3c2cccc3)COC(=O)N[C@H](C)[C@](N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-:10])O/C(=N/C5CCCCC5)/NC6CCCCC6>>[H:20][O:10][C@]([C@@H](C)NC(=O)OC[CH-:23]c1ccccc1c2ccc[c:21][c:22]2)(N[C@H](CCO)C(=O)OCc3ccc(cc3)OC)O/C(=N/C4CCCCC4)/NC5CCCCC5 10=20;20,21=21,22;22,23=23
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '47\tsigma\t103\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cccc-2c1C(c3c2cccc3)COC(=O)N[C@H](C)[C@](N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-:10])O/C(=N/C5CCCCC5)/NC6CCCCC6>>[H-:21].C[C@@H]1[C@@]([O:10][c:20]2cccc-3c2C(COC(=O)N1)c4c3cccc4)(N[C@H](CCO)C(=O)OCc5ccc(cc5)OC)O/C(=N/C6CCCCC6)/NC7CCCCC7 10=20;20,21=21
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '46\tpi\t51\t2; 50\tpi\t49\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > π^*_C:C > π^*_C:C C[C@H]([C@](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4[c:20]5cc[cH:23][cH:22][c:21]5-c6c4cccc6>>C[C@@H]1[C@@]([O:10][c:20]23cc[cH-:23][cH:22][c:21]2-c4ccccc4C3COC(=O)N1)(N[C@H](CCO)C(=O)OCc5ccc(cc5)OC)O/C(=N/C6CCCCC6)/NC7CCCCC7 10=20;20,21=21,22;22,23=23
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '107\tsigma\t54\t2; 55\tpi\t56\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc-2c1C(c3c2cccc3)COC(=O)N[C@H](C)[C@](N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-:10])O/C(=N/C5CCCCC5)/NC6CCCCC6>>[H:20][O:10][C@]([C@@H](C)NC(=O)OCC1c2ccccc2-[c](c1=[c:21]=[cH:22])c=[cH-:23])(N[C@H](CCO)C(=O)OCc3ccc(cc3)OC)O/C(=N/C4CCCCC4)/NC5CCCCC5 10=20;20,21=21,22;22,23=23
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '64\tsigma\t12\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C[C@H](C(=O)OCc1ccc(cc1)OC)N[C@@]([C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4)([O-:10])O/C(=N/C5CCCCC5)/NC6CCCCC6)O>>[H:20][O:10][C@]([C@@H](C)NC(=O)OCC1c2ccccc2-c3c1cccc3)(N[C@H](C[CH-:21]O)C(=O)OCc4ccc(cc4)OC)O/C(=N/C5CCCCC5)/NC6CCCCC6 10=20;20,21=21
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-N > σ^*_C-O C[C@H]([C@:20]([NH:11][C@H:10](CCO)C(=O)OCc1ccc(cc1)OC)([O-])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20]([C@H:10](CCO)C(=O)OCc1ccc(cc1)OC)([NH+:11])[O-])NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('20\tsigma\t21\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1cc[c:11]([cH:10]c1)OC)([O-])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20]1([cH:10]2cc(cc[c+:11]2OC)COC(=O)[C@H](N1)CCO)[O-])NC(=O)OCC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('29\tsigma\t79\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10]1CCCC(C1)/N=C(\NC2CCCCC2)/[O:21][C@@:20]([C@@H](C)NC(=O)OCC3c4ccccc4-c5c3cccc5)(N[C@H](CCO)C(=O)OCc6ccc(cc6)OC)[O-]>>[H+:11].C[C@H]([C@@:20]([CH:10]1CCCC(C1)/N=C(\NC2CCCCC2)/[O-:21])(N[C@H](CCO)C(=O)OCc3ccc(cc3)OC)[O-])NC(=O)OCC4c5ccccc5-c6c4cccc6 10,11=10,20;20,21=21
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('37\tsigma\t93\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10]1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]([C@@H](C)NC(=O)OCC3c4ccccc4-c5c3cccc5)(N[C@H](CCO)C(=O)OCc6ccc(cc6)OC)[O-]>>[H+:11].C[C@H]([C@@:20]([CH:10]1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21])(N[C@H](CCO)C(=O)OCc3ccc(cc3)OC)[O-])NC(=O)OCC4c5ccccc5-c6c4cccc6 10,11=10,20;20,21=21
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('41\tsigma\t40\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-N > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)[NH:11][C:10](=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@@:20]([C:10](=O)OCC1c2ccccc2-c3c1cccc3)(N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)[O-])[NH+:11].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('51\tpi\t46\t2; 47\tsigma\t103\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-H > π_C:C > σ^*_C-O [H:13][c:12]1ccc[c:10]-2[c:11]1C(c3c2cccc3)COC(=O)N[C@H](C)[C@:20](N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])[O:21]/C(=N/C5CCCCC5)/NC6CCCCC6>>[H+:13].C[C@@H]1[C@@:20]([c:10]2-3[cH]cc[c:12][c:11]2C(COC(=O)N1)c4c3cccc4)(N[C@H](CCO)C(=O)OCc5ccc(cc5)OC)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;12,13=11,12;20,21=21
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('48\tsigma\t49\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5c[cH:10][cH:11]cc5-c6c4cccc6>>[cH+:11]=cc-1c2c[cH:10][C@:20]([C@H](NC(=O)OCC2c3c1cccc3)C)(N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('50\tsigma\t51\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccc[cH:10][c:11]5-c6c4cccc6>>C[C@@H]1[C@@:20]([cH:10]cccc2[c+:11]-c3ccccc3C2COC(=O)N1)(N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('52\tpi\t57\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-[c:10]6c4ccc[cH:11]6>>[cH+:11]=cc=cc1[c:10]2-c3ccccc3C1COC(=O)N[C@@H]([C@@:20]2(N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)[O-])C.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6301

---

[H:105][c:49]1[c:48]([c:47]([c:46]2[c:51]([c:50]1[H:106])-[c:52]3[c:57]([c:56]([c:55]([c:54]([c:53]3[C:45]2([H:102])[C:44]([H:100])([H:101])[O:43][C:41](=[O:42])[N:40]([H:99])[C@:6]([H:7])([C:4]([H:58])([H:59])[H:60])[C@:1]([N:8]([H:61])[C@@:9]([H:10])([C:14](=[O:15])[O:16][C:17]([H:67])([H:68])[c:18]4[c:23]([c:22]([c:21]([c:20]([c:19]4[H:69])[H:70])[O:24][C:25]([H:73])([H:74])[H:75])[H:71])[H:72])[C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[O:13][H:66])([O-:2])[O:3]/[C:26](=[N:5]/[C:27]5([C:32]([C:31]([C:30]([C:29]([C:28]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])/[N:33]([H:87])[C:34]6([C:39]([C:38]([C:37]([C:36]([C:35]6([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])[H:88])[H:107])[H:108])[H:109])[H:110])[H:103])[H:104]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('57\tsigma\t56\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:10])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6>>C[C@H]([C@:20](=[O:10])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O C[C@H]([C@:20](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cc[cH:11][cH:10]6>>C[C@@H]1[C@@:20]([cH:10]2[cH+:11]ccc3c2-c4ccccc4C3COC(=O)N1)(N[C@H](CCO)C(=O)OCc5ccc(cc5)OC)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6301

---

[H:40][C:17]1([C:18]([C:19]([C:14]([C:15]([C:16]1([H:38])[H:39])([H:36])[H:37])([H:35])[N:1]=[C:2]=[N:13][C:10]2([C:11]([C:12]([C:7]([C:8]([C:9]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])([H:44])[H:45])([H:42])[H:43])[H:41].[H:20][C:3]([H:21])([H:22])[C:4](=[O:6])[O:5][H:23]
('5\tsp3\tNone\t2', '2\tpi\t1\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > π^*_C=N CC(=O)[OH:10].C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2>>CC(=O)[OH+:10][C:20](=NC1CCCCC1)[N-:21]C2CCCCC2 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C:20](=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2>>[CH3-:21].C1CCC(CC1)N=C=NC2CCCCC2.[C:20](=[OH+:10])=O 10=20;20,21=21
6304

---

[H:40][C:17]1([C:18]([C:19]([C:14]([C:15]([C:16]1([H:38])[H:39])([H:36])[H:37])([H:35])[N:1]=[C:2]=[N:13][C:10]2([C:11]([C:12]([C:7]([C:8]([C:9]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])([H:44])[H:45])([H:42])[H:43])[H:41].[H:20][C:3]([H:21])([H:22])[C:4](=[O:6])[O:5][H:23]
('5\tsp3\tNone\t2', '2\tpi\t1\t2') ('5\tsp3\tNone\t2', '7\tsigma\t24\t2')
n_O > π^*_C=N CC(=O)[OH:10].C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2>>CC(=O)[OH+:10][C:20](=NC1CCCCC1)[N-:21]C2CCCCC2 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCC(CC1)N=C=NC2CCCCC2.CC(=O)[OH:10]>>[H-:21].CC(=O)[OH+:10][CH:20]1CCC(CC1)N=C=NC2CCCCC2 10=20;20,21=21
6304

---

[H:40][C:17]1([C:18]([C:19]([C:14]([C:15]([C:16]1([H:38])[H:39])([H:36])[H:37])([H:35])[N:1]=[C:2]=[N:13][C:10]2([C:11]([C:12]([C:7]([C:8]([C:9]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])([H:44])[H:45])([H:42])[H:43])[H:41].[H:20][C:3]([H:21])([H:22])[C:4](=[O:6])[O:5][H:23]
('5\tsp3\tNone\t2', '2\tpi\t1\t2') ('5\tsp3\tNone\t2', '8\tsigma\t26\t2')
n_O > π^*_C=N CC(=O)[OH:10].C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2>>CC(=O)[OH+:10][C:20](=NC1CCCCC1)[N-:21]C2CCCCC2 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCCC(C1)N=C=NC2CCCCC2.CC(=O)[OH:10]>>[H-:21].CC(=O)[OH+:10][CH:20]1CCCC(C1)N=C=NC2CCCCC2 10=20;20,21=21
6304

---

[H:40][C:17]1([C:18]([C:19]([C:14]([C:15]([C:16]1([H:38])[H:39])([H:36])[H:37])([H:35])[N:1]=[C:2]=[N:13][C:10]2([C:11]([C:12]([C:7]([C:8]([C:9]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])([H:44])[H:45])([H:42])[H:43])[H:41].[H:20][C:3]([H:21])([H:22])[C:4](=[O:6])[O:5][H:23]
('5\tsp3\tNone\t2', '2\tpi\t1\t2') ('5\tsp3\tNone\t2', '31\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > π^*_C=N CC(=O)[OH:10].C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2>>CC(=O)[OH+:10][C:20](=NC1CCCCC1)[N-:21]C2CCCCC2 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[CH2:23][CH:22]1N=C=NC2CCCCC2.CC(=O)[OH:10]>>[H:20][OH+:10]C(=O)C.[CH2-:23]CCC[CH:21]=[CH:22]N=C=NC1CCCCC1 10=20;20,21=21,22;22,23=23
6304

---

[H:40][C:17]1([C:18]([C:19]([C:14]([C:15]([C:16]1([H:38])[H:39])([H:36])[H:37])([H:35])[N:1]=[C:2]=[N:13][C:10]2([C:11]([C:12]([C:7]([C:8]([C:9]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])([H:44])[H:45])([H:42])[H:43])[H:41].[H:20][C:3]([H:21])([H:22])[C:4](=[O:6])[O:5][H:23]
('5\tsp3\tNone\t2', '2\tpi\t1\t2') ('5\tsp3\tNone\t2', '26\tsigma\t8\t2')
n_O > π^*_C=N CC(=O)[OH:10].C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2>>CC(=O)[OH+:10][C:20](=NC1CCCCC1)[N-:21]C2CCCCC2 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCCC(C1)N=C=NC2CCCCC2.CC(=O)[OH:10]>>[H:20][OH+:10]C(=O)C.C1CCC(CC1)N=C=NC2CCC[CH-:21]C2 10=20;20,21=21
6304

---

[H:40][C:17]1([C:18]([C:19]([C:14]([C:15]([C:16]1([H:38])[H:39])([H:36])[H:37])([H:35])[N:1]=[C:2]=[N:13][C:10]2([C:11]([C:12]([C:7]([C:8]([C:9]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])([H:44])[H:45])([H:42])[H:43])[H:41].[H:20][C:3]([H:21])([H:22])[C:4](=[O:6])[O:5][H:23]
('5\tsp3\tNone\t2', '2\tpi\t1\t2') ('9\tsigma\t28\t2', '2\tpi\t1\t2')
n_O > π^*_C=N CC(=O)[OH:10].C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2>>CC(=O)[OH+:10][C:20](=NC1CCCCC1)[N-:21]C2CCCCC2 10=20;20,21=21
σ_C-H > π^*_C=N [H:11][CH:10]1CCCCC1N=[C:20]=[N:21]C2CCCCC2.CC(=O)O>>[H+:11].CC(=O)O.C1CCC(CC1)[N-:21][C:20]2=NC3[CH:10]2CCCC3 10,11=10,20;20,21=21
6304

---

[H:40][C:17]1([C:18]([C:19]([C:14]([C:15]([C:16]1([H:38])[H:39])([H:36])[H:37])([H:35])[N:1]=[C:2]=[N:13][C:10]2([C:11]([C:12]([C:7]([C:8]([C:9]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])([H:44])[H:45])([H:42])[H:43])[H:41].[H:20][C:3]([H:21])([H:22])[C:4](=[O:6])[O:5][H:23]
('5\tsp3\tNone\t2', '2\tpi\t1\t2') ('16\tsigma\t17\t2', '2\tpi\t1\t2')
n_O > π^*_C=N CC(=O)[OH:10].C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2>>CC(=O)[OH+:10][C:20](=NC1CCCCC1)[N-:21]C2CCCCC2 10=20;20,21=21
σ_C-C > π^*_C=N CC(=O)O.[CH2:11]1CCC(C[CH2:10]1)[N:21]=[C:20]=NC2CCCCC2>>CC(=O)O.[CH2+:11]CCC1C[CH2:10][C:20](=NC2CCCCC2)[N-:21]1 10,11=10,20;20,21=21
6304

---

[H:38][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:36])[H:37])([H:34])[H:35])([H:33])/[N:9]=[C:8](/[N:16]([H:44])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])([H:52])[H:53])([H:54])[H:55])[H:45])\[O:7][C:1](=[O:2])[C:6]([H:30])([H:31])[H:32])([H:42])[H:43])([H:40])[H:41])[H:39].[H:23][C:3]([H:24])([H:25])[C:4]([H:26])([H:27])[N:5]([H:28])[H:29]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '26\tsigma\t4\t2; 3\tsigma\t23\t2')
n_N > π^*_C=O CC[NH2:10].C[C:20](=[O:21])O/C(=N\C1CCCCC1)/NC2CCCCC2>>CC[NH2+:10][C:20](C)([O-:21])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[NH2:10].CC(=O)O/C(=N\C1CCCCC1)/NC2CCCCC2>>[H-:23].[H:20][NH2+:10][CH:21]=[CH2:22].CC(=O)O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21,22;22,23=23
6307

---

[H:38][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:36])[H:37])([H:34])[H:35])([H:33])/[N:9]=[C:8](/[N:16]([H:44])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])([H:52])[H:53])([H:54])[H:55])[H:45])\[O:7][C:1](=[O:2])[C:6]([H:30])([H:31])[H:32])([H:42])[H:43])([H:40])[H:41])[H:39].[H:23][C:3]([H:24])([H:25])[C:4]([H:26])([H:27])[N:5]([H:28])[H:29]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t26\t2')
n_N > π^*_C=O CC[NH2:10].C[C:20](=[O:21])O/C(=N\C1CCCCC1)/NC2CCCCC2>>CC[NH2+:10][C:20](C)([O-:21])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20](C)[NH2:10].CC(=O)O/C(=N\C1CCCCC1)/NC2CCCCC2>>[H-:21].C[CH:20]=[NH2+:10].CC(=O)O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
6307

---

[H:38][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:36])[H:37])([H:34])[H:35])([H:33])/[N:9]=[C:8](/[N:16]([H:44])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])([H:52])[H:53])([H:54])[H:55])[H:45])\[O:7][C:1](=[O:2])[C:6]([H:30])([H:31])[H:32])([H:42])[H:43])([H:40])[H:41])[H:39].[H:23][C:3]([H:24])([H:25])[C:4]([H:26])([H:27])[N:5]([H:28])[H:29]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_N > π^*_C=O CC[NH2:10].C[C:20](=[O:21])O/C(=N\C1CCCCC1)/NC2CCCCC2>>CC[NH2+:10][C:20](C)([O-:21])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
n_N > σ^*_C-C CC[NH2:10].CC(=O)O/C(=N\C1CCC[CH2:20][CH2:21]1)/NC2CCCCC2>>CC[NH2+:10][CH2:20]CCCC([CH2-:21])/N=C(/NC1CCCCC1)\OC(=O)C 10=20;20,21=21
6307

---

[H:38][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:36])[H:37])([H:34])[H:35])([H:33])/[N:9]=[C:8](/[N:16]([H:44])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])([H:52])[H:53])([H:54])[H:55])[H:45])\[O:7][C:1](=[O:2])[C:6]([H:30])([H:31])[H:32])([H:42])[H:43])([H:40])[H:41])[H:39].[H:23][C:3]([H:24])([H:25])[C:4]([H:26])([H:27])[N:5]([H:28])[H:29]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '45\tsigma\t17\t2; 16\tsigma\t44\t2')
n_N > π^*_C=O CC[NH2:10].C[C:20](=[O:21])O/C(=N\C1CCCCC1)/NC2CCCCC2>>CC[NH2+:10][C:20](C)([O-:21])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-H [H:20][C:21]1(CCCCC1)[N:22]([H:23])/C(=N/C2CCCCC2)/OC(=O)C.CC[NH2:10]>>[H-:23].[H:20][NH2+:10]CC.CC(=O)O/C(=N\C1CCCCC1)/[N:22]=[C:21]2CCCCC2 10=20;20,21=21,22;22,23=23
6307

---

[H:38][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:36])[H:37])([H:34])[H:35])([H:33])/[N:9]=[C:8](/[N:16]([H:44])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])([H:52])[H:53])([H:54])[H:55])[H:45])\[O:7][C:1](=[O:2])[C:6]([H:30])([H:31])[H:32])([H:42])[H:43])([H:40])[H:41])[H:39].[H:23][C:3]([H:24])([H:25])[C:4]([H:26])([H:27])[N:5]([H:28])[H:29]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t45\t2')
n_N > π^*_C=O CC[NH2:10].C[C:20](=[O:21])O/C(=N\C1CCCCC1)/NC2CCCCC2>>CC[NH2+:10][C:20](C)([O-:21])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1(CCCCC1)N/C(=N/C2CCCCC2)/OC(=O)C.CC[NH2:10]>>[H-:21].CC[NH2+:10][C:20]1(CCCCC1)N/C(=N/C2CCCCC2)/OC(=O)C 10=20;20,21=21
6307

---

[H:38][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:36])[H:37])([H:34])[H:35])([H:33])/[N:9]=[C:8](/[N:16]([H:44])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])([H:52])[H:53])([H:54])[H:55])[H:45])\[O:7][C:1](=[O:2])[C:6]([H:30])([H:31])[H:32])([H:42])[H:43])([H:40])[H:41])[H:39].[H:23][C:3]([H:24])([H:25])[C:4]([H:26])([H:27])[N:5]([H:28])[H:29]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '36\tsigma\t12\t2')
n_N > π^*_C=O CC[NH2:10].C[C:20](=[O:21])O/C(=N\C1CCCCC1)/NC2CCCCC2>>CC[NH2+:10][C:20](C)([O-:21])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21]1CCCC(C1)/N=C(/NC2CCCCC2)\OC(=O)C.CC[NH2:10]>>[H:20][NH2+:10]CC.CC(=O)O/C(=N\C1CCC[CH-:21]C1)/NC2CCCCC2 10=20;20,21=21
6307

---

[H:38][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:36])[H:37])([H:34])[H:35])([H:33])/[N:9]=[C:8](/[N:16]([H:44])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])([H:52])[H:53])([H:54])[H:55])[H:45])\[O:7][C:1](=[O:2])[C:6]([H:30])([H:31])[H:32])([H:42])[H:43])([H:40])[H:41])[H:39].[H:23][C:3]([H:24])([H:25])[C:4]([H:26])([H:27])[N:5]([H:28])[H:29]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tsigma\t36\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[NH2:10].C[C:20](=[O:21])O/C(=N\C1CCCCC1)/NC2CCCCC2>>CC[NH2+:10][C:20](C)([O-:21])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]1CCCC(C1)/N=C(/NC2CCCCC2)\O[C:20](=[O:21])C.CCN>>[H+:11].CCN.C[C:20]1([CH:10]2CCCC(C2)N=C(O1)NC3CCCCC3)[O-:21] 10,11=10,20;20,21=21
6307

---

[H:38][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:36])[H:37])([H:34])[H:35])([H:33])/[N:9]=[C:8](/[N:16]([H:44])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])([H:52])[H:53])([H:54])[H:55])[H:45])\[O:7][C:1](=[O:2])[C:6]([H:30])([H:31])[H:32])([H:42])[H:43])([H:40])[H:41])[H:39].[H:23][C:3]([H:24])([H:25])[C:4]([H:26])([H:27])[N:5]([H:28])[H:29]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('30\tsigma\t6\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[NH2:10].C[C:20](=[O:21])O/C(=N\C1CCCCC1)/NC2CCCCC2>>CC[NH2+:10][C:20](C)([O-:21])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][C:20](=[O:21])O/C(=N\C1CCCCC1)/NC2CCCCC2.CCN>>[H:10][C:20]([CH2+:11])([O-:21])O/C(=N\C1CCCCC1)/NC2CCCCC2.CCN 10,11=10,20;20,21=21
6307

---

[H:38][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:36])[H:37])([H:34])[H:35])([H:33])/[N:9]=[C:8](/[N:16]([H:44])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])([H:52])[H:53])([H:54])[H:55])[H:45])\[O:7][C:1](=[O:2])[C:6]([H:30])([H:31])[H:32])([H:42])[H:43])([H:40])[H:41])[H:39].[H:23][C:3]([H:24])([H:25])[C:4]([H:26])([H:27])[N:5]([H:28])[H:29]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('38\tsigma\t13\t2', '1\tpi\t2\t2')
n_N > π^*_C=O CC[NH2:10].C[C:20](=[O:21])O/C(=N\C1CCCCC1)/NC2CCCCC2>>CC[NH2+:10][C:20](C)([O-:21])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11]1CCC(CC1)/N=C(/NC2CCCCC2)\O[C:20](=[O:21])C.CCN>>[H:10][C:20](C)([O-:21])O/C(=N\C1CC[CH+:11]CC1)/NC2CCCCC2.CCN 10,11=10,20;20,21=21
6307

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH:21][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
n_N > σ^*_C-O CC[NH2+][C@](C)([O-])[O:21]/[C:20](=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>CC[NH2+][C@@](C)([O-:21])[O-].C1CCC(CC1)N/[C:20](=N/C2CCCCC2)/[N:10](C3CCCCC3)C(=O)NC4CCCCC4 10=20;20,21=21
6310

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tpi\t11\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH:21][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
n_N > π^*_C=N CC[NH2+][C@](C)([O-])O/[C:20](=[N:21]\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>CC[NH2+][C@](C)([O-])O[C:20](NC1CCCCC1)([N-:21]C2CCCCC2)[N:10](C3CCCCC3)C(=O)NC4CCCCC4 10=20;20,21=21
6310

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t20\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH:21][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
n_N > σ^*_C-C CC[NH2+][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCC[CH2:20][CH2:21]2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>CC[NH2+][C@](C)([O-])O/C(=N\C1CCCCC1)/NC([CH2-:21])CCC[CH2:20][N:10](C2CCCCC2)C(=O)NC3CCCCC3 10=20;20,21=21
6310

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '36\tsigma\t37\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH:21][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
n_N > σ^*_C-C CC[NH2+][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CC[CH2:21][CH2:20]C2>>CC[NH2+][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.[CH2-:21]CCC1C[CH2:20][N:10]1C(=O)NC2CCCCC2 10=20;20,21=21
6310

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '83\tsigma\t31\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH:21][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
n_N > σ^*_H-N [H:20][N:21](C1CCCCC1)C(=O)[N-:10]C2CCCCC2.CC[NH2+][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)[N-:21]C2CCCCC2.CC[NH2+][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
6310

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t5\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH:21][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]([CH2:10][CH3:11])[C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][CH2:10][NH:21][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.[CH3+:11].C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6310

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t41\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH:21][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
σ_C-H > σ^*_H-N [H:11][CH:10](C)[NH+:21]([H:20])[C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H+:11].[H:20][CH:10](C)[NH:21][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6310

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsigma\t34\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH:21][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10][CH:11]2CCCCC2>>[H:20][N-:10]C(=O)NC1CCCCC1.CC[NH:21][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CC[CH+:11]CC1 10,11=10,20;20,21=21
6310

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('62\tsigma\t20\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH:21][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH:11]1CCCCC1N/C(=N/C2CCCCC2)/O[C@](C)([NH+:21]([H:20])CC)[O-].C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:10][H:20].CC[NH:21][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCC[CH+:11]2.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6310

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('85\tsigma\t35\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH:21][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH:11]1CCCCC1[N-]C(=O)NC2CCCCC2.[H:20][NH+:21](CC)[C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2>>[H:10][H:20].CC[NH:21][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-]C2CCCC[CH+:11]2 10,11=10,20;20,21=21
6310

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('87\tsigma\t36\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH:21][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH:11]1CCCC(C1)[N-]C(=O)NC2CCCCC2.[H:20][NH+:21](CC)[C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2>>[H:10][H:20].CC[NH:21][C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-]C2CCC[CH+:11]C2 10,11=10,20;20,21=21
6310

---

[H:37][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:35])[H:36])([H:33])[H:34])([H:32])/[N:5]=[C:9](/[N:16]([H:43])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:44])\[O:3][C@:1]([C:8]([H:29])([H:30])[H:31])([N:7]([H:28])[C:6]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[O-:2])([H:41])[H:42])([H:39])[H:40])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t28\t2')
n_O > σ^*_C-O CCN[C@:20](C)([O-:10])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>CCN[C@@:20](=[O:10])C.C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_N-H [H:21][N:20](CC)[C@](C)([O-:10])O/C(=N\C1CCCCC1)/NC2CCCCC2>>[H-:21].CC[N:20]1[C@@]([O:10]1)(C)O/C(=N\C2CCCCC2)/NC3CCCCC3 10=20;20,21=21
6313

---

[H:37][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:35])[H:36])([H:33])[H:34])([H:32])/[N:5]=[C:9](/[N:16]([H:43])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:44])\[O:3][C@:1]([C:8]([H:29])([H:30])[H:31])([N:7]([H:28])[C:6]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[O-:2])([H:41])[H:42])([H:39])[H:40])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '29\tsigma\t8\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@:20](C)([O-:10])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>CCN[C@@:20](=[O:10])C.C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@@:22](NCC)([O-:10])[O:23]/C(=N\C1CCCCC1)/NC2CCCCC2>>[H:20][O:10][C@:22](=[CH2:21])NCC.C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:23] 10=20;20,21=21,22;22,23=23
6313

---

[H:37][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:35])[H:36])([H:33])[H:34])([H:32])/[N:5]=[C:9](/[N:16]([H:43])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:44])\[O:3][C@:1]([C:8]([H:29])([H:30])[H:31])([N:7]([H:28])[C:6]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[O-:2])([H:41])[H:42])([H:39])[H:40])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t29\t2')
n_O > σ^*_C-O CCN[C@:20](C)([O-:10])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>CCN[C@@:20](=[O:10])C.C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@@](NCC)([O-:10])O/C(=N\C1CCCCC1)/NC2CCCCC2>>[H-:21].CCN[C@@]1([CH2:20][O:10]1)O/C(=N\C2CCCCC2)/NC3CCCCC3 10=20;20,21=21
6313

---

[H:37][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:35])[H:36])([H:33])[H:34])([H:32])/[N:5]=[C:9](/[N:16]([H:43])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:44])\[O:3][C@:1]([C:8]([H:29])([H:30])[H:31])([N:7]([H:28])[C:6]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[O-:2])([H:41])[H:42])([H:39])[H:40])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_C-O CCN[C@:20](C)([O-:10])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>CCN[C@@:20](=[O:10])C.C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCN[C@](C)([O-:10])O/C(=N\C1CC[CH2:21][CH2:20]C1)/NC2CCCCC2>>CCN[C@@]1([O:10][CH2:20]CC(/N=C(\O1)/NC2CCCCC2)CC[CH2-:21])C 10=20;20,21=21
6313

---

[H:37][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:35])[H:36])([H:33])[H:34])([H:32])/[N:5]=[C:9](/[N:16]([H:43])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:44])\[O:3][C@:1]([C:8]([H:29])([H:30])[H:31])([N:7]([H:28])[C:6]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[O-:2])([H:41])[H:42])([H:39])[H:40])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t9\t2')
n_O > σ^*_C-O CCN[C@:20](C)([O-:10])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>CCN[C@@:20](=[O:10])C.C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_N-C CCN[C@](C)([O-:10])O/[C:21](=N\C1CCCCC1)/[NH:20]C2CCCCC2>>CCN[C@@](C)(O/[C-:21]=N/C1CCCCC1)[O:10][NH:20]C2CCCCC2 10=20;20,21=21
6313

---

[H:37][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:35])[H:36])([H:33])[H:34])([H:32])/[N:5]=[C:9](/[N:16]([H:43])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:44])\[O:3][C@:1]([C:8]([H:29])([H:30])[H:31])([N:7]([H:28])[C:6]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[O-:2])([H:41])[H:42])([H:39])[H:40])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@:20](C)([O-:10])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>CCN[C@@:20](=[O:10])C.C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-N > σ^*_C-O C[CH2:10][NH:11][C@:20](C)([O-])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>C[CH2:10][C@@:20](C)([NH+:11])[O-].C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6313

---

[H:37][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:35])[H:36])([H:33])[H:34])([H:32])/[N:5]=[C:9](/[N:16]([H:43])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:44])\[O:3][C@:1]([C:8]([H:29])([H:30])[H:31])([N:7]([H:28])[C:6]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[O-:2])([H:41])[H:42])([H:39])[H:40])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t28\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@:20](C)([O-:10])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>CCN[C@@:20](=[O:10])C.C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_N-H > σ^*_C-O [H:11][N:10](CC)[C@:20](C)([O-])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>[H+:11].CC[N:10]=[C@@:20](C)[O-].C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6313

---

[H:37][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:35])[H:36])([H:33])[H:34])([H:32])/[N:5]=[C:9](/[N:16]([H:43])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:44])\[O:3][C@:1]([C:8]([H:29])([H:30])[H:31])([N:7]([H:28])[C:6]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[O-:2])([H:41])[H:42])([H:39])[H:40])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tsigma\t13\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@:20](C)([O-:10])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>CCN[C@@:20](=[O:10])C.C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CCN[C@:20](C)([O-])[O:21]/C(=N\C1CC[CH2:11][CH2:10]C1)/NC2CCCCC2>>CCN[C@:20](C)([CH2:10]CC(CC[CH2+:11])/N=C(/NC1CCCCC1)\[O-:21])[O-] 10,11=10,20;20,21=21
6313

---

[H:10037][C:10013]1([C:10014]([C:10015]([C:10010]([C:10011]([C:10012]1([H:10035])[H:10036])([H:10033])[H:10034])([H:10032])/[N:10005]=[C:10009](/[N:10016]([H:10043])[C:10017]2([C:10022]([C:10021]([C:10020]([C:10019]([C:10018]2([H:10045])[H:10046])([H:10047])[H:10048])([H:10049])[H:10050])([H:10051])[H:10052])([H:10053])[H:10054])[H:10044])\[O:10003][C@:10001]([C:10008]([H:10029])([H:10030])[H:10031])([N:10007]([H:10028])[C:10006]([H:10026])([H:10027])[C:10004]([H:10023])([H:10024])[H:10025])[O-:10002])([H:10041])[H:10042])([H:10039])[H:10040])[H:10038].[H:37][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:35])[H:36])([H:33])[H:34])([H:32])/[N:5]=[C:9](/[N:16]([H:43])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:44])\[O:3][C@:1]([C:8]([H:29])([H:30])[H:31])([N:7]([H:28])[C:6]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[O-:2])([H:41])[H:42])([H:39])[H:40])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.CCN[C@:20](C)([O-:10])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>CCN[C@@:20](=[O:10])C.CCN[C@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O CCN[C@:10](C)([O-:11])O/C(=N\C1CCCCC1)/NC2CCCCC2.CCN[C@:20](C)([O-])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>CCN[C@:20](C)([C@@:10](C)(NCC)O/C(=N\C1CCCCC1)/NC2CCCCC2)[O-].C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21].[O:11] 10,11=10,20;20,21=21
6315

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '41\tsigma\t4\t2; 1\tsigma\t2\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH:21][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-H [H:20][CH:21](C)[NH+:22]([H:23])[C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H-:23].[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[CH:21]=[NH+:22][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21,22;22,23=23
6316

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tsigma\t52\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH:21][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20]1CCCC(C1)/N=C(/NC2CCCCC2)\O[C@@](C)([NH2+]CC)[O-].C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H-:21].CC[NH2+][C@@](C)([O-])O/C(=N\C1CCC[CH:20](C1)[N:10](C2CCCCC2)C(=O)NC3CCCCC3)/NC4CCCCC4 10=20;20,21=21
6316

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '19\tsigma\t18\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH:21][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
n_N > σ^*_C-N CC[NH2+][C@@](C)([O-])O/C(=N\C1CCCCC1)/[NH:21][CH:20]2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>CC[NH2+][C@@](C)([O-])O/C(=N\C1CCCCC1)/[NH-:21].C1CCC(CC1)NC(=O)[N:10](C2CCCCC2)[CH:20]3CCCCC3 10=20;20,21=21
6316

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '26\tsigma\t25\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH:21][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
n_N > σ^*_C-C CC[NH2+][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.[CH2:21]1CCC(C[CH2:20]1)NC(=O)[N-:10]C2CCCCC2>>CC[NH2+][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.[CH2-:21]CCC1C[CH2:20][N:10](C(=O)N1)C2CCCCC2 10=20;20,21=21
6316

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '72\tsigma\t25\t2; 26\tsigma\t27\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH:21][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC([CH2:23][CH2:22]1)NC(=O)[N-:10]C2CCCCC2.CC[NH2+][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC([CH2-:23])CC[CH:21]=[CH2:22].CC[NH2+][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21,22;22,23=23
6316

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '74\tsigma\t26\t2; 27\tsigma\t28\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH:21][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[CH:23]([CH2:22]1)NC(=O)[N-:10]C2CCCCC2.CC[NH2+][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)N[CH-:23]CCC[CH:21]=[CH2:22].CC[NH2+][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21,22;22,23=23
6316

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '41\tsigma\t4\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH:21][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21](C)[NH2+][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[CH-:21][NH2+][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
6316

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('25\tsigma\t30\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH:21][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.[CH2:10]1[CH2:11]CC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][CH2:10]CCC(C[CH2+:11])NC(=O)[N-]C1CCCCC1.CC[NH:21][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10,11=10,20;20,21=21
6316

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('35\tsigma\t34\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH:21][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-][CH:11]2CCCC[CH2:10]2>>[H:20][CH2:10]CCCC[CH+:11][N-]C(=O)NC1CCCCC1.CC[NH:21][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10,11=10,20;20,21=21
6316

---

[H:89][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:87])[H:88])([H:85])[H:86])([H:84])[N-:3][C:32](=[O:33])[N:31]([H:83])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:81])[H:82])([H:79])[H:80])[H:78])([H:93])[H:94])([H:91])[H:92])[H:90].[H:10054][C:10015]1([C:10016]([C:10017]([C:10012]([C:10013]([C:10014]1([H:10052])[H:10053])([H:10050])[H:10051])([H:10049])/[N:10011]=[C:10010](/[N:10018]([H:10060])[C:10019]2([C:10024]([C:10023]([C:10022]([C:10021]([C:10020]2([H:10062])[H:10063])([H:10064])[H:10065])([H:10066])[H:10067])([H:10068])[H:10069])([H:10070])[H:10071])[H:10061])\[O:10009][C@@:10006]([C:10007]([H:10046])([H:10047])[H:10048])([N+:10001]([H:10002])([H:10040])[C:10004]([H:10041])([H:10042])[C:10005]([H:10043])([H:10044])[H:10045])[O-:10008])([H:10058])[H:10059])([H:10056])[H:10057])[H:10055].[H:54][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:52])[H:53])([H:50])[H:51])([H:49])/[N:11]=[C:10](/[N:18]([H:60])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])\[O:9][C@@:6]([C:7]([H:46])([H:47])[H:48])([N+:1]([H:2])([H:40])[C:4]([H:41])([H:42])[C:5]([H:43])([H:44])[H:45])[O-:8])([H:58])[H:59])([H:56])[H:57])[H:55]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10004\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.CC[NH2+][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.CC[NH2+][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.CC[NH:21][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH+:21](CC)[C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C[CH2:11][NH2+:10][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][NH2+:10][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C[CH2+:11].CC[NH:21][C@@](C)([O-])O/C(=N\C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6318

---

[H:37][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:35])[H:36])([H:33])[H:34])([H:32])/[N:5]=[C:9](/[N:16]([H:43])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:44])\[O:3][C@@:1]([C:8]([H:29])([H:30])[H:31])([N:7]([H:28])[C:6]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[O-:2])([H:41])[H:42])([H:39])[H:40])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t23\t2')
n_O > σ^*_C-O CCN[C@@:20](C)([O-:10])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>CCN[C@:20](=[O:10])C.C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CN[C@@](C)([O-:10])O/C(=N\C1CCCCC1)/NC2CCCCC2>>[H-:21].C[C@@]1(NC[CH2:20][O:10]1)O/C(=N\C2CCCCC2)/NC3CCCCC3 10=20;20,21=21
6319

---

[H:37][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:35])[H:36])([H:33])[H:34])([H:32])/[N:5]=[C:9](/[N:16]([H:43])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:44])\[O:3][C@@:1]([C:8]([H:29])([H:30])[H:31])([N:7]([H:28])[C:6]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[O-:2])([H:41])[H:42])([H:39])[H:40])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '32\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > σ^*_C-O CCN[C@@:20](C)([O-:10])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>CCN[C@:20](=[O:10])C.C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1(CCC[CH2:23][CH2:22]1)/N=C(/NC2CCCCC2)\O[C@@](C)(NCC)[O-:10]>>[H:20][O:10][C@](C)(NCC)O/C(=N\[C:21](=[CH2:22])CCC[CH2-:23])/NC1CCCCC1 10=20;20,21=21,22;22,23=23
6319

---

[H:37][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:35])[H:36])([H:33])[H:34])([H:32])/[N:5]=[C:9](/[N:16]([H:43])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:44])\[O:3][C@@:1]([C:8]([H:29])([H:30])[H:31])([N:7]([H:28])[C:6]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[O-:2])([H:41])[H:42])([H:39])[H:40])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '37\tsigma\t13\t2; 12\tsigma\t35\t2')
n_O > σ^*_C-O CCN[C@@:20](C)([O-:10])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>CCN[C@:20](=[O:10])C.C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCC(C[CH:22]1[H:23])/N=C(/NC2CCCCC2)\O[C@@](C)(NCC)[O-:10]>>[H-:23].[H:20][O:10][C@](C)(NCC)O/C(=N\C1CC[CH:21]=[CH:22]C1)/NC2CCCCC2 10=20;20,21=21,22;22,23=23
6319

---

[H:37][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:35])[H:36])([H:33])[H:34])([H:32])/[N:5]=[C:9](/[N:16]([H:43])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:44])\[O:3][C@@:1]([C:8]([H:29])([H:30])[H:31])([N:7]([H:28])[C:6]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[O-:2])([H:41])[H:42])([H:39])[H:40])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '51\tsigma\t21\t2; 20\tsigma\t19\t2')
n_O > σ^*_C-O CCN[C@@:20](C)([O-:10])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>CCN[C@:20](=[O:10])C.C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]CC(C1)N/C(=N/C2CCCCC2)/O[C@@](C)(NCC)[O-:10]>>[H:20][O:10][C@](C)(NCC)O/C(=N\C1CCCCC1)/NC(C[CH2-:23])C[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
6319

---

[H:37][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:35])[H:36])([H:33])[H:34])([H:32])/[N:5]=[C:9](/[N:16]([H:43])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:44])\[O:3][C@@:1]([C:8]([H:29])([H:30])[H:31])([N:7]([H:28])[C:6]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[O-:2])([H:41])[H:42])([H:39])[H:40])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@@:20](C)([O-:10])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>CCN[C@:20](=[O:10])C.C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][CH2:11]N[C@@:20](C)([O-])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>C[C@@:20]([CH3:10])(N[CH2+:11])[O-].C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6319

---

[H:37][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:35])[H:36])([H:33])[H:34])([H:32])/[N:5]=[C:9](/[N:16]([H:43])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:44])\[O:3][C@@:1]([C:8]([H:29])([H:30])[H:31])([N:7]([H:28])[C:6]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[O-:2])([H:41])[H:42])([H:39])[H:40])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@@:20](C)([O-:10])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>CCN[C@:20](=[O:10])C.C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-N > σ^*_C-O C[CH2:10][NH:11][C@@:20](C)([O-])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>C[CH2:10][C@:20](C)([NH+:11])[O-].C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6319

---

[H:37][C:13]1([C:14]([C:15]([C:10]([C:11]([C:12]1([H:35])[H:36])([H:33])[H:34])([H:32])/[N:5]=[C:9](/[N:16]([H:43])[C:17]2([C:22]([C:21]([C:20]([C:19]([C:18]2([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:44])\[O:3][C@@:1]([C:8]([H:29])([H:30])[H:31])([N:7]([H:28])[C:6]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[O-:2])([H:41])[H:42])([H:39])[H:40])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('28\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCN[C@@:20](C)([O-:10])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>CCN[C@:20](=[O:10])C.C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_H-N > σ^*_C-O [H:10][N:11](CC)[C@@:20](C)([O-])[O:21]/C(=N\C1CCCCC1)/NC2CCCCC2>>[H:10][C@:20](C)([N+:11]CC)[O-].C1CCC(CC1)N/C(=N/C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6319

---

[H:39][C:14]1([C:15]([C:16]([C:11]([C:12]([C:13]1([H:37])[H:38])([H:35])[H:36])([H:34])[N:1]=[C:2]=[N:10][C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])([H:43])[H:44])([H:41])[H:42])[H:40].[H:47][C:18]([H:48])([C:19](=[O:20])[O:5][H:49])[C:17]([H:45])([H:46])[C:21]([H:50])([H:51])[N:22]([H:52])[H:53]
('5\tsp3\tNone\t2', '2\tpi\t1\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2; 10\tsigma\t7\t2')
n_O > π^*_C=N C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C(CC(=O)[OH:10])CN>>C1CCC(CC1)[N-:21][C:20](=NC2CCCCC2)[OH+:10]C(=O)CCCN 10=20;20,21=21
n_O > π^*_N=C > σ^*_N-C C1CCC(CC1)[N:20]=[C:21]=[N:22][CH:23]2CCCCC2.C(CC(=O)[OH:10])CN>>C1CC[CH-:23]CC1.C1CCC(CC1)[N:20]([C:21]#[N:22])[OH+:10]C(=O)CCCN 10=20;20,21=21,22;22,23=23
6322

---

[H:39][C:14]1([C:15]([C:16]([C:11]([C:12]([C:13]1([H:37])[H:38])([H:35])[H:36])([H:34])[N:1]=[C:2]=[N:10][C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])([H:43])[H:44])([H:41])[H:42])[H:40].[H:47][C:18]([H:48])([C:19](=[O:20])[O:5][H:49])[C:17]([H:45])([H:46])[C:21]([H:50])([H:51])[N:22]([H:52])[H:53]
('5\tsp3\tNone\t2', '2\tpi\t1\t2') ('5\tsp3\tNone\t2', '22\tsigma\t21\t2')
n_O > π^*_C=N C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C(CC(=O)[OH:10])CN>>C1CCC(CC1)[N-:21][C:20](=NC2CCCCC2)[OH+:10]C(=O)CCCN 10=20;20,21=21
n_O > σ^*_N-C C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])[CH2:21][NH2:20]>>[CH2-:21]CCC(=O)[OH+:10][NH2:20].C1CCC(CC1)N=C=NC2CCCCC2 10=20;20,21=21
6322

---

[H:39][C:14]1([C:15]([C:16]([C:11]([C:12]([C:13]1([H:37])[H:38])([H:35])[H:36])([H:34])[N:1]=[C:2]=[N:10][C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])([H:43])[H:44])([H:41])[H:42])[H:40].[H:47][C:18]([H:48])([C:19](=[O:20])[O:5][H:49])[C:17]([H:45])([H:46])[C:21]([H:50])([H:51])[N:22]([H:52])[H:53]
('5\tsp3\tNone\t2', '2\tpi\t1\t2') ('5\tsp3\tNone\t2', '45\tsigma\t17\t2')
n_O > π^*_C=N C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C(CC(=O)[OH:10])CN>>C1CCC(CC1)[N-:21][C:20](=NC2CCCCC2)[OH+:10]C(=O)CCCN 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CC(=O)[OH:10])CN.C1CCC(CC1)N=C=NC2CCCCC2>>[H:20][OH+:10]C(=O)C[CH-:21]CN.C1CCC(CC1)N=C=NC2CCCCC2 10=20;20,21=21
6322

---

[H:39][C:14]1([C:15]([C:16]([C:11]([C:12]([C:13]1([H:37])[H:38])([H:35])[H:36])([H:34])[N:1]=[C:2]=[N:10][C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])([H:43])[H:44])([H:41])[H:42])[H:40].[H:47][C:18]([H:48])([C:19](=[O:20])[O:5][H:49])[C:17]([H:45])([H:46])[C:21]([H:50])([H:51])[N:22]([H:52])[H:53]
('5\tsp3\tNone\t2', '2\tpi\t1\t2') ('20\tpi\t19\t2; 18\tsigma\t47\t2', '2\tpi\t1\t2')
n_O > π^*_C=N C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C(CC(=O)[OH:10])CN>>C1CCC(CC1)[N-:21][C:20](=NC2CCCCC2)[OH+:10]C(=O)CCCN 10=20;20,21=21
σ_C-H > π_O=C > π^*_C=N [H:13][CH:12](CCN)[C:11](=[O:10])O.C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2>>[H+:13].C1CCC(CC1)[N-:21][C:20](=NC2CCCCC2)[O:10][C:11](=[CH:12]CCN)O 10,11=10,20;12,13=11,12;20,21=21
6322

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:12]=[C:11](\[N:10]([H:34])[C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:19][C:1](=[O:2])[C:20]([H:46])([H:47])[C:21]([H:48])([H:49])[C:22]([H:50])([H:51])[N:5]([H:52])[H:53])([H:44])[H:45])([H:42])[H:43])[H:41]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t9\t2')
n_N > π^*_C=O C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](=[O:21])CCC[NH2:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20]3(CCC[NH2+:10]3)[O-:21] 10=20;20,21=21
n_N > σ^*_C-C [CH2:20]1[CH2:21]CC(CC1)N/C(=N\C2CCCCC2)/OC(=O)CCC[NH2:10]>>[CH2-:21]CC1CC[CH2:20][NH2+:10]CCCC(=O)O/C(=N/C2CCCCC2)/N1 10=20;20,21=21
6325

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:12]=[C:11](\[N:10]([H:34])[C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:19][C:1](=[O:2])[C:20]([H:46])([H:47])[C:21]([H:48])([H:49])[C:22]([H:50])([H:51])[N:5]([H:52])[H:53])([H:44])[H:45])([H:42])[H:43])[H:41]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '32\tsigma\t9\t2; 3\tsigma\t23\t2')
n_N > π^*_C=O C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](=[O:21])CCC[NH2:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20]3(CCC[NH2+:10]3)[O-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CCC(C[CH:21]1[H:20])N/C(=N\C2CCCCC2)/OC(=O)CCC[NH2:10]>>[H-:23].[H:20][NH2+:10]CCCC(=O)O/C(=N/C1CCCCC1)/NC2CC[CH:22]=[CH:21]C2 10=20;20,21=21,22;22,23=23
6325

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:12]=[C:11](\[N:10]([H:34])[C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:19][C:1](=[O:2])[C:20]([H:46])([H:47])[C:21]([H:48])([H:49])[C:22]([H:50])([H:51])[N:5]([H:52])[H:53])([H:44])[H:45])([H:42])[H:43])[H:41]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t6\t2; 7\tsigma\t10\t2')
n_N > π^*_C=O C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](=[O:21])CCC[NH2:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20]3(CCC[NH2+:10]3)[O-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-N [H:20][CH:21]1CCCC[CH:22]1[NH:23]/C(=N\C2CCCCC2)/OC(=O)CCC[NH2:10]>>[H:20][NH2+:10]CCCC(=O)O/C(=N/C1CCCCC1)/[NH-:23].C1CC[CH:21]=[CH:22]C1 10=20;20,21=21,22;22,23=23
6325

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:12]=[C:11](\[N:10]([H:34])[C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:19][C:1](=[O:2])[C:20]([H:46])([H:47])[C:21]([H:48])([H:49])[C:22]([H:50])([H:51])[N:5]([H:52])[H:53])([H:44])[H:45])([H:42])[H:43])[H:41]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t34\t2')
n_N > π^*_C=O C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](=[O:21])CCC[NH2:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20]3(CCC[NH2+:10]3)[O-:21] 10=20;20,21=21
n_N > σ^*_N-H [H:21][N:20](C1CCCCC1)/C(=N\C2CCCCC2)/OC(=O)CCC[NH2:10]>>[H-:21].C1CCC(CC1)/N=C/2\[N:20]([NH2+:10]CCCC(=O)O2)C3CCCCC3 10=20;20,21=21
6325

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:12]=[C:11](\[N:10]([H:34])[C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:19][C:1](=[O:2])[C:20]([H:46])([H:47])[C:21]([H:48])([H:49])[C:22]([H:50])([H:51])[N:5]([H:52])[H:53])([H:44])[H:45])([H:42])[H:43])[H:41]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '44\tsigma\t18\t2; 13\tsigma\t12\t2')
n_N > π^*_C=O C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](=[O:21])CCC[NH2:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20]3(CCC[NH2+:10]3)[O-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-N [H:20][CH:21]1CCCC[CH:22]1/[N:23]=C(\NC2CCCCC2)/OC(=O)CCC[NH2:10]>>[H:20][NH2+:10]CCCC(=O)OC(=[N-:23])NC1CCCCC1.C1CC[CH:22]=[CH:21]C1 10=20;20,21=21,22;22,23=23
6325

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:12]=[C:11](\[N:10]([H:34])[C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:19][C:1](=[O:2])[C:20]([H:46])([H:47])[C:21]([H:48])([H:49])[C:22]([H:50])([H:51])[N:5]([H:52])[H:53])([H:44])[H:45])([H:42])[H:43])[H:41]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 20\tsigma\t21\t2')
n_N > π^*_C=O C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](=[O:21])CCC[NH2:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20]3(CCC[NH2+:10]3)[O-:21] 10=20;20,21=21
n_N > π^*_O=C > σ^*_C-C C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:21](=[O:20])[CH2:22][CH2:23]C[NH2:10]>>[CH2-:23]C[NH2+:10][O:20][C:21](=[CH2:22])O/C(=N/C1CCCCC1)/NC2CCCCC2 10=20;20,21=21,22;22,23=23
6325

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:12]=[C:11](\[N:10]([H:34])[C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:19][C:1](=[O:2])[C:20]([H:46])([H:47])[C:21]([H:48])([H:49])[C:22]([H:50])([H:51])[N:5]([H:52])[H:53])([H:44])[H:45])([H:42])[H:43])[H:41]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '36\tsigma\t14\t2')
n_N > π^*_C=O C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](=[O:21])CCC[NH2:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20]3(CCC[NH2+:10]3)[O-:21] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21]1CCCCC1/N=C(\NC2CCCCC2)/OC(=O)CCC[NH2:10]>>[H:20][NH2+:10]CCCC(=O)O/C(=N/C1CCCC[CH-:21]1)/NC2CCCCC2 10=20;20,21=21
6325

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:12]=[C:11](\[N:10]([H:34])[C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:19][C:1](=[O:2])[C:20]([H:46])([H:47])[C:21]([H:48])([H:49])[C:22]([H:50])([H:51])[N:5]([H:52])[H:53])([H:44])[H:45])([H:42])[H:43])[H:41]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tpi\t12\t2; 13\tsigma\t18\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](=[O:21])CCC[NH2:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20]3(CCC[NH2+:10]3)[O-:21] 10=20;20,21=21
σ_C-C > π_C=N > π^*_C=O C1CCC(CC1)N/[C:10](=[N:11]\[CH:12]2[CH2:13]CCCC2)/O[C:20](=[O:21])CCCN>>[CH2+:13]CCCC[CH:12]=[N:11][C:10]1([C:20](O1)(CCCN)[O-:21])NC2CCCCC2 10,11=10,20;12,13=11,12;20,21=21
6325

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:12]=[C:11](\[N:10]([H:34])[C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:19][C:1](=[O:2])[C:20]([H:46])([H:47])[C:21]([H:48])([H:49])[C:22]([H:50])([H:51])[N:5]([H:52])[H:53])([H:44])[H:45])([H:42])[H:43])[H:41]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('20\tsigma\t46\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](=[O:21])CCC[NH2:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20]3(CCC[NH2+:10]3)[O-:21] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](CCN)[C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2>>[H+:11].C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](=[CH:10]CCN)[O-:21] 10,11=10,20;20,21=21
6325

---

[H:10040][C:10016]1([C:10017]([C:10018]([C:10013]([C:10014]([C:10015]1([H:10038])[H:10039])([H:10036])[H:10037])([H:10035])/[N:10012]=[C:10011](\[N:10010]([H:10034])[C:10007]2([C:10008]([C:10009]([C:10003]([C:10004]([C:10006]2([H:10027])[H:10028])([H:10025])[H:10026])([H:10023])[H:10024])([H:10032])[H:10033])([H:10030])[H:10031])[H:10029])/[O:10019][C:10001](=[O:10002])[C:10020]([H:10046])([H:10047])[C:10021]([H:10048])([H:10049])[C:10022]([H:10050])([H:10051])[N:10005]([H:10052])[H:10053])([H:10044])[H:10045])([H:10042])[H:10043])[H:10041].[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:12]=[C:11](\[N:10]([H:34])[C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:19][C:1](=[O:2])[C:20]([H:46])([H:47])[C:21]([H:48])([H:49])[C:22]([H:50])([H:51])[N:5]([H:52])[H:53])([H:44])[H:45])([H:42])[H:43])[H:41]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10019\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C1CCC(CC1)N/C(=N\C2CCCCC2)/OC(=O)CCCN.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](=[O:21])CCC[NH2:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/OC(=O)CCCN.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20]3(CCC[NH2+:10]3)[O-:21] 10=20;20,21=21
σ_C-O > π^*_C=O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:11][C:10](=O)CCCN.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](=[O:21])CCCN>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O+:11].C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](CCCN)([C:10](=O)CCCN)[O-:21] 10,11=10,20;20,21=21
6327

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '45\tsigma\t6\t2; 5\tsigma\t4\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][NH2+][C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.[CH2-:23][NH2+][C@@]([CH:21]=[CH2:22])([O-])O/C(=N/C1CCCCC1)/NC2CCCCC2 10=20;20,21=21,22;22,23=23
6328

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_C-C C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3([CH2:20][CH2:21]C[NH2+]3)[O-]>>[CH2-:21]C[NH2+][C@@]([CH2:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4 10=20;20,21=21
6328

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 7\tsigma\t8\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_H-N > σ^*_C-O [H:20][NH+:21]1CCC[C@:22]1([O-:23])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@:22]3=[NH+:21]CCC3.[O-2:23] 10=20;20,21=21,22;22,23=23
6328

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '52\tsigma\t15\t2; 14\tsigma\t13\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC([CH2:23][CH2:22]1)/N=C(\NC2CCCCC2)/O[C@]3(CCC[NH2+]3)[O-].C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.[CH2-:23]C(CC[CH:21]=[CH2:22])/N=C(\NC1CCCCC1)/O[C@]2(CCC[NH2+]2)[O-] 10=20;20,21=21,22;22,23=23
6328

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '70\tsigma\t25\t2; 26\tsigma\t27\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC([CH2:23][CH2:22]1)NC(=O)[N-:10]C2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH2+]3)[O-]>>[H:20][N:10](C1CCCCC1)C(=O)NC([CH2-:23])CC[CH:21]=[CH2:22].C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH2+]3)[O-] 10=20;20,21=21,22;22,23=23
6328

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '31\tsigma\t32\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_N-C C1CCC(CC1)[NH:20][C:21](=O)[N-:10]C2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH2+]3)[O-]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH2+]3)[O-].C1CCC(CC1)[NH:20][N:10]([C-:21]=O)C2CCCCC2 10=20;20,21=21
6328

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '31\tsigma\t81\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_N-H [H:21][N:20](C1CCCCC1)C(=O)[N-:10]C2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH2+]3)[O-]>>[H-:21].C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH2+]3)[O-].C1CCC(CC1)[N:10]2C(=O)[N:20]2C3CCCCC3 10=20;20,21=21
6328

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '33\tpi\t32\t2; 31\tsigma\t81\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
n_N > π^*_O=C > σ^*_N-H [H:23][N:22](C1CCCCC1)[C:21](=[O:20])[N-:10]C2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH2+]3)[O-]>>[H-:23].C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH2+]3)[O-].C1CCC(CC1)[N:22]=[C:21]2[N:10]([O:20]2)C3CCCCC3 10=20;20,21=21,22;22,23=23
6328

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '43\tsigma\t5\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21]1C[C@]([NH2+]C1)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(C[CH-:21]C[NH2+]3)[O-] 10=20;20,21=21
6328

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '50\tsigma\t14\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21]1CCCC(C1)/N=C(\NC2CCCCC2)/O[C@]3(CCC[NH2+]3)[O-].C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCC[CH-:21]C2)/O[C@]3(CCC[NH2+]3)[O-] 10=20;20,21=21
6328

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@]1([O-])O/C(=[N:10]/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20]/[N+:10](=C(/NC1CCCCC1)\O[C@]2(CCC[NH:21]2)[O-])/C3CCCCC3.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10=20;20,21=21
6328

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('32\tsigma\t3\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
σ_C-N > σ^*_H-N [H:20][NH+:21]1CCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)N[C:10](=O)[N-:11]C2CCCCC2>>[H:20][C:10](=O)NC1CCCCC1.C1CCC(CC1)[N:11].C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH:21]3)[O-] 10,11=10,20;20,21=21
6328

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('43\tsigma\t5\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH:11]1C[C@]([NH+:21](C1)[H:20])([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][H:10].C1CCC(CC1)NC(=O)[N-]C2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(C[CH+:11]C[NH:21]3)[O-] 10,11=10,20;20,21=21
6328

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('64\tsigma\t22\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH:11]1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCC[NH+:21]3[H:20])[O-].C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:10][H:20].C1CCC(CC1)NC(=O)[N-]C2CCCCC2.C1CCC(CC1)/N=C(\NC2CC[CH+:11]CC2)/O[C@]3(CCC[NH:21]3)[O-] 10,11=10,20;20,21=21
6328

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '29\tsigma\t8\t2; 7\tsigma\t27\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@@:20](=[O:10])NC1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CCCC[C:21]1([H:20])N/C(=N\C2CCCCC2)/O[C@]3(CCCN3)[O-:10]>>[H-:23].[H:20][O:10][C@@]1(CCCN1)O/C(=N/C2CCCCC2)/N[C:21]3=[CH:22]CCCC3 10=20;20,21=21,22;22,23=23
6331

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '36\tsigma\t14\t2; 15\tsigma\t16\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@@:20](=[O:10])NC1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]CCC1/N=C(\NC2CCCCC2)/O[C@]3(CCCN3)[O-:10]>>[H:20][O:10][C@@]1(CCCN1)O/C(=N/C(CC[CH2-:23])[CH:21]=[CH2:22])/NC2CCCCC2 10=20;20,21=21,22;22,23=23
6331

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '40\tsigma\t16\t2; 15\tsigma\t38\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@@:20](=[O:10])NC1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCC(C[CH:22]1[H:23])/N=C(\NC2CCCCC2)/O[C@]3(CCCN3)[O-:10]>>[H-:23].[H:20][O:10][C@@]1(CCCN1)O/C(=N/C2CC[CH:21]=[CH:22]C2)/NC3CCCCC3 10=20;20,21=21,22;22,23=23
6331

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t12\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@@:20](=[O:10])NC1 10=20;20,21=21
n_O > σ^*_O-C C1CCC(CC1)N/[C:21](=N\C2CCCCC2)/[O:20][C@]3(CCCN3)[O-:10]>>C1CCC(CC1)N/[C-:21]=N\C2CCCCC2.C1C[C@@]2(NC1)[O:20][O:10]2 10=20;20,21=21
6331

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '50\tsigma\t21\t2; 20\tsigma\t19\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@@:20](=[O:10])NC1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@](N1)([O-:10])O/C(=N/C2CCCCC2)/NC3CCCCC3>>[H:20][O:10][C@]([CH2-:23])(N[CH:21]=[CH2:22])O/C(=N/C1CCCCC1)/NC2CCCCC2 10=20;20,21=21,22;22,23=23
6331

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@@:20](=[O:10])NC1 10=20;20,21=21
σ_C-C > σ^*_C-O C1CCC([CH2:10][CH2:11]1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCN3)[O-]>>[CH2+:11]CCCC([CH2:10][C@@:20]1(CCCN1)[O-])N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6331

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@@:20](=[O:10])NC1 10=20;20,21=21
σ_C-C > σ^*_C-O C1CC[CH:10]([CH2:11]C1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCN3)[O-]>>[CH2+:11]CCCC[CH:10]([C@@:20]1(CCCN1)[O-])N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6331

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t29\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@@:20](=[O:10])NC1 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][C:10]1(CCCCC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCN3)[O-]>>[H+:11].C1CCC(CC1)/N=C(\N[C:10]2(CCCCC2)[C@@:20]3(CCCN3)[O-])/[O-:21] 10,11=10,20;20,21=21
6331

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tpi\t5\t2; 13\tsigma\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@@:20](=[O:10])NC1 10=20;20,21=21
σ_C-C > π_C=N > σ^*_C-O C1CCC(CC1)N/[C:10](=[N:11]\[CH:12]2[CH2:13]CCCC2)/[O:21][C@:20]3(CCCN3)[O-]>>[CH2+:13]CCCC[CH:12]=[N:11][C:10]([C@@:20]1(CCCN1)[O-])(NC2CCCCC2)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
6331

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsigma\t35\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@@:20](=[O:10])NC1 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][C:10]1(CCCCC1)/N=C(\NC2CCCCC2)/[O:21][C@:20]3(CCCN3)[O-]>>[H+:11].C1CCC(CC1)N/C(=N\[C:10]2(CCCCC2)[C@@:20]3(CCCN3)[O-])/[O-:21] 10,11=10,20;20,21=21
6331

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('21\tsigma\t22\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@@:20](=[O:10])NC1 10=20;20,21=21
σ_C-N > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CC[CH2:10][NH:11]3)[O-]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@@:20]([CH2:10]1)([NH+:11])[O-] 10,11=10,20;20,21=21
6331

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tpi\t11\t2; 12\tsigma\t17\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
n_N > π^*_C=N > σ^*_C-C C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2.C1CCC(CC1)N/[C:20](=[N:21]\[CH:22]2[CH2:23]CCCC2)/O[C@@]3(CCC[NH2+]3)[O-]>>[CH2-:23]CCCC[CH:22]=[N:21][C:20](NC1CCCCC1)([N:10](C2CCCCC2)C(=O)NC3CCCCC3)O[C@@]4(CCC[NH2+]4)[O-] 10=20;20,21=21,22;22,23=23
6334

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tpi\t10\t2; 18\tsigma\t19\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
n_N > π^*_N=C > σ^*_N-C C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2.C1CC[CH:23](CC1)[NH:22]/[C:21](=[N:20]\C2CCCCC2)/O[C@@]3(CCC[NH2+]3)[O-]>>C1CC[CH-:23]CC1.C1CCC(CC1)NC(=O)[N:10](C2CCCCC2)[N:20](C3CCCCC3)[C:21](=[NH:22])O[C@@]4(CCC[NH2+]4)[O-] 10=20;20,21=21,22;22,23=23
6334

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '19\tsigma\t24\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_C-C C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2.C1C[CH2:21][CH:20](CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH2+]3)[O-]>>[CH2-:21]CCCC[CH:20](N/C(=N\C1CCCCC1)/O[C@@]2(CCC[NH2+]2)[O-])[N:10](C3CCCCC3)C(=O)NC4CCCCC4 10=20;20,21=21
6334

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '27\tsigma\t26\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_C-C C1CCC([CH2:20][CH2:21]1)NC(=O)[N-:10]C2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH2+]3)[O-]>>[CH2-:21]CCCC1[CH2:20][N:10](C(=O)N1)C2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH2+]3)[O-] 10=20;20,21=21
6334

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '76\tsigma\t28\t2; 27\tsigma\t74\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CCCC[C:21]1([H:20])NC(=O)[N-:10]C2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH2+]3)[O-]>>[H-:23].[H:20][N:10](C1CCCCC1)C(=O)N[C:21]2=[CH:22]CCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH2+]3)[O-] 10=20;20,21=21,22;22,23=23
6334

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '33\tpi\t32\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
n_N > π^*_O=C C1CCC(CC1)N[C:21](=[O:20])[N-:10]C2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH2+]3)[O-]>>C1CCC(CC1)N[C-:21]2[N:10]([O:20]2)C3CCCCC3.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH2+]3)[O-] 10=20;20,21=21
6334

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '36\tsigma\t35\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_C-C C1CCC(CC1)NC(=O)[N-:10]C2CCC[CH2:20][CH2:21]2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH2+]3)[O-]>>[CH2-:21]C1CCC[CH2:20][N:10]1C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH2+]3)[O-] 10=20;20,21=21
6334

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '47\tsigma\t12\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1(CCCCC1)/N=C(\NC2CCCCC2)/O[C@@]3(CCC[NH2+]3)[O-].C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\[C-:21]2CCCCC2)/O[C@@]3(CCC[NH2+]3)[O-] 10=20;20,21=21
6334

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t18\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
σ_C-N > σ^*_H-N [H:20][NH+:21]1CCC[C@@]1([O-])O/[C:10](=N/C2CCCCC2)/[NH:11]C3CCCCC3.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20]/[C:10](=N/C1CCCCC1)/O[C@@]2(CCC[NH:21]2)[O-].C1CCC(CC1)[NH+:11].C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6334

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('19\tsigma\t18\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
σ_C-N > σ^*_H-N [H:20][NH+:21]1CCC[C@@]1([O-])O/C(=N/C2CCCCC2)/[NH:11][CH:10]3CCCCC3.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][CH:10]1CCCCC1.C1CCC(CC1)NC(=O)[N-]C2CCCCC2.C1CCC(CC1)/N=C(\[NH+:11])/O[C@@]2(CCC[NH:21]2)[O-] 10,11=10,20;20,21=21
6334

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('31\tsigma\t32\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH+:21]1CCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)[NH:10][C:11](=O)[N-]C2CCCCC2>>[H:20][NH:10]C1CCCCC1.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH:21]3)[O-].C1CCC(CC1)[N-][C+:11]=O 10,11=10,20;20,21=21
6334

---

[H:87][C:37]1([C:38]([C:39]([C:34]([C:35]([C:36]1([H:85])[H:86])([H:83])[H:84])([H:82])[N-:3][C:32](=[O:33])[N:31]([H:81])[C:28]2([C:29]([C:30]([C:25]([C:26]([C:27]2([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:79])[H:80])([H:77])[H:78])[H:76])([H:91])[H:92])([H:89])[H:90])[H:88].[H:52][C:15]1([C:16]([C:17]([C:12]([C:13]([C:14]1([H:50])[H:51])([H:48])[H:49])([H:47])/[N:11]=[C:10](\[N:18]([H:58])[C:19]2([C:24]([C:23]([C:22]([C:21]([C:20]2([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:59])/[O:9][C@@:7]3([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[O-:8])([H:56])[H:57])([H:54])[H:55])[H:53]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('43\tsigma\t5\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCC[NH:21]3)[O-] 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH:11]1C[C@@]([NH+:21](C1)[H:20])([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][H:10].C1CCC(CC1)NC(=O)[N-]C2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(C[CH+:11]C[NH:21]3)[O-] 10,11=10,20;20,21=21
6334

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '27\tsigma\t7\t2; 6\tsigma\t4\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@:20](=[O:10])NC1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]CCC1N/C(=N\C2CCCCC2)/O[C@@]3(CCCN3)[O-:10]>>[H:20][O:10][C@]1(CCCN1)O/C(=N/C2CCCCC2)/NC(CC[CH2-:23])[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
6337

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '34\tsigma\t11\t2; 12\tsigma\t3\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@:20](=[O:10])NC1 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-O [H:20][N:21](C1CCCCC1)/[C:22](=N\C2CCCCC2)/[O:23][C@@]3(CCCN3)[O-:10]>>[H:20][O:10][C@]1(CCCN1)[O-:23].C1CCC(CC1)N=[C:22]=[N:21]C2CCCCC2 10=20;20,21=21,22;22,23=23
6337

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '36\tsigma\t14\t2; 15\tsigma\t16\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@:20](=[O:10])NC1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]CCC1/N=C(\NC2CCCCC2)/O[C@@]3(CCCN3)[O-:10]>>[H:20][O:10][C@]1(CCCN1)O/C(=N/C(CC[CH2-:23])[CH:21]=[CH2:22])/NC2CCCCC2 10=20;20,21=21,22;22,23=23
6337

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '40\tsigma\t16\t2; 15\tsigma\t38\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@:20](=[O:10])NC1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCC(C[CH:22]1[H:23])/N=C(\NC2CCCCC2)/O[C@@]3(CCCN3)[O-:10]>>[H-:23].[H:20][O:10][C@]1(CCCN1)O/C(=N/C2CC[CH:21]=[CH:22]C2)/NC3CCCCC3 10=20;20,21=21,22;22,23=23
6337

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '46\tsigma\t19\t2; 20\tsigma\t21\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@:20](=[O:10])NC1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]N[C@]1([O-:10])O/C(=N/C2CCCCC2)/NC3CCCCC3>>[H:20][O:10][C@@]([CH:21]=[CH2:22])(N[CH2-:23])O/C(=N/C1CCCCC1)/NC2CCCCC2 10=20;20,21=21,22;22,23=23
6337

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '27\tsigma\t7\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@:20](=[O:10])NC1 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCCCC1N/C(=N\C2CCCCC2)/O[C@@]3(CCCN3)[O-:10]>>[H:20][O:10][C@]1(CCCN1)O/C(=N/C2CCCCC2)/NC3CCCC[CH-:21]3 10=20;20,21=21
6337

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '36\tsigma\t14\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@:20](=[O:10])NC1 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCCCC1/N=C(\NC2CCCCC2)/O[C@@]3(CCCN3)[O-:10]>>[H:20][O:10][C@]1(CCCN1)O/C(=N/C2CCCC[CH-:21]2)/NC3CCCCC3 10=20;20,21=21
6337

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@:20](=[O:10])NC1 10=20;20,21=21
n_N > σ^*_C-O C1CCC(CC1)[NH:10]/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCN3)[O-]>>C1CCC(CC1)/N=C(\[NH+:10](C2CCCCC2)[C@:20]3(CCCN3)[O-])/[O-:21] 10=20;20,21=21
6337

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tpi\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@:20](=[O:10])NC1 10=20;20,21=21
π_N=C > σ^*_C-O C1CCC(CC1)N/[C:11](=[N:10]\C2CCCCC2)/[O:21][C@@:20]3(CCCN3)[O-]>>C1CCC(CC1)N[C+:11]([N:10](C2CCCCC2)[C@:20]3(CCCN3)[O-])[O-:21] 10,11=10,20;20,21=21
6337

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsigma\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@:20](=[O:10])NC1 10=20;20,21=21
σ_C-C > σ^*_C-O C1CCC(CC1)N/C(=N\[CH:10]2[CH2:11]CCCC2)/[O:21][C@@:20]3(CCCN3)[O-]>>[CH2+:11]CCCC[CH:10]([C@:20]1(CCCN1)[O-])/N=C(\NC2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6337

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@:20](=[O:10])NC1 10=20;20,21=21
σ_C-C > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCC[CH2:11][CH2:10]2)/[O:21][C@@:20]3(CCCN3)[O-]>>[CH2+:11]CCCC([CH2:10][C@:20]1(CCCN1)[O-])/N=C(\NC2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6337

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('23\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@:20](=[O:10])NC1 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11]1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCN3)[O-]>>[H:10][C@:20]1(CCCN1)[O-].C1CCC(CC1)/N=C(\NC2CC[CH+:11]CC2)/[O-:21] 10,11=10,20;20,21=21
6337

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('29\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@:20](=[O:10])NC1 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][C:11]1(CCCCC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCN3)[O-]>>[H:10][C@:20]1(CCCN1)[O-].C1CCC(CC1)/N=C(\N[C+:11]2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6337

---

[H:40][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:38])[H:39])([H:36])[H:37])([H:35])/[N:5]=[C:12](\[N:11]([H:34])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:32])[H:33])([H:30])[H:31])[H:29])/[O:3][C@@:1]3([C:19]([C:20]([C:21]([N:22]3[H:52])([H:50])[H:51])([H:48])[H:49])([H:46])[H:47])[O-:2])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('48\tsigma\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[C@:20](=[O:10])NC1 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11]1C[C@@:20](NC1)([O-])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3>>[H:10][C@:20]1(C[CH+:11]CN1)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6337

---

[H:40][C:14]1([C:15]([C:16]([C:11]([C:12]([C:13]1([H:38])[H:39])([H:36])[H:37])([H:35])[N:1]=[C:2]=[N:10][C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])([H:44])[H:45])([H:42])[H:43])[H:41].[H:54][C:21]([H:55])([C:22](=[O:23])[O:5][H:56])[C:17]([H:46])([H:47])[C:18]([H:48])([H:49])[C:19]([H:50])([H:51])[N:20]([H:52])[H:53]
('5\tsp3\tNone\t2', '2\tpi\t1\t2') ('5\tsp3\tNone\t2', '3\tsigma\t24\t2')
n_O > π^*_C=N C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C(CCN)CC(=O)[OH:10]>>C1CCC(CC1)[N-:21][C:20](=NC2CCCCC2)[OH+:10]C(=O)CCCCN 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]>>[H-:21].C1CCC(CC1)N=C=NC2CC[CH:20](CC2)[OH+:10]C(=O)CCCCN 10=20;20,21=21
6340

---

[H:40][C:14]1([C:15]([C:16]([C:11]([C:12]([C:13]1([H:38])[H:39])([H:36])[H:37])([H:35])[N:1]=[C:2]=[N:10][C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])([H:44])[H:45])([H:42])[H:43])[H:41].[H:54][C:21]([H:55])([C:22](=[O:23])[O:5][H:56])[C:17]([H:46])([H:47])[C:18]([H:48])([H:49])[C:19]([H:50])([H:51])[N:20]([H:52])[H:53]
('5\tsp3\tNone\t2', '2\tpi\t1\t2') ('5\tsp3\tNone\t2', '21\tsigma\t17\t2')
n_O > π^*_C=N C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C(CCN)CC(=O)[OH:10]>>C1CCC(CC1)[N-:21][C:20](=NC2CCCCC2)[OH+:10]C(=O)CCCCN 10=20;20,21=21
n_O > σ^*_C-C C1CCC(CC1)N=C=NC2CCCCC2.[CH2:21](CCN)[CH2:20]C(=O)[OH:10]>>[CH2-:21]CCN.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:20]1C(=O)[OH+:10]1 10=20;20,21=21
6340

---

[H:40][C:14]1([C:15]([C:16]([C:11]([C:12]([C:13]1([H:38])[H:39])([H:36])[H:37])([H:35])[N:1]=[C:2]=[N:10][C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])([H:44])[H:45])([H:42])[H:43])[H:41].[H:54][C:21]([H:55])([C:22](=[O:23])[O:5][H:56])[C:17]([H:46])([H:47])[C:18]([H:48])([H:49])[C:19]([H:50])([H:51])[N:20]([H:52])[H:53]
('5\tsp3\tNone\t2', '2\tpi\t1\t2') ('5\tsp3\tNone\t2', '26\tsigma\t4\t2')
n_O > π^*_C=N C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C(CCN)CC(=O)[OH:10]>>C1CCC(CC1)[N-:21][C:20](=NC2CCCCC2)[OH+:10]C(=O)CCCCN 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCCC(C1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]>>[H:20][OH+:10]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCC[CH-:21]C2 10=20;20,21=21
6340

---

[H:40][C:14]1([C:15]([C:16]([C:11]([C:12]([C:13]1([H:38])[H:39])([H:36])[H:37])([H:35])[N:1]=[C:2]=[N:10][C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])([H:44])[H:45])([H:42])[H:43])[H:41].[H:54][C:21]([H:55])([C:22](=[O:23])[O:5][H:56])[C:17]([H:46])([H:47])[C:18]([H:48])([H:49])[C:19]([H:50])([H:51])[N:20]([H:52])[H:53]
('5\tsp3\tNone\t2', '2\tpi\t1\t2') ('11\tsigma\t16\t2', '2\tpi\t1\t2')
n_O > π^*_C=N C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C(CCN)CC(=O)[OH:10]>>C1CCC(CC1)[N-:21][C:20](=NC2CCCCC2)[OH+:10]C(=O)CCCCN 10=20;20,21=21
σ_C-C > π^*_C=N C1C[CH2:11][CH:10](CC1)[N:21]=[C:20]=NC2CCCCC2.C(CCN)CC(=O)O>>[CH2+:11]CCCC[CH:10]1[C:20](=NC2CCCCC2)[N-:21]1.C(CCN)CC(=O)O 10,11=10,20;20,21=21
6340

---

[H:40][C:14]1([C:15]([C:16]([C:11]([C:12]([C:13]1([H:38])[H:39])([H:36])[H:37])([H:35])[N:1]=[C:2]=[N:10][C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])([H:44])[H:45])([H:42])[H:43])[H:41].[H:54][C:21]([H:55])([C:22](=[O:23])[O:5][H:56])[C:17]([H:46])([H:47])[C:18]([H:48])([H:49])[C:19]([H:50])([H:51])[N:20]([H:52])[H:53]
('5\tsp3\tNone\t2', '2\tpi\t1\t2') ('13\tsigma\t38\t2', '2\tpi\t1\t2')
n_O > π^*_C=N C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C(CCN)CC(=O)[OH:10]>>C1CCC(CC1)[N-:21][C:20](=NC2CCCCC2)[OH+:10]C(=O)CCCCN 10=20;20,21=21
σ_C-H > π^*_C=N [H:11][CH:10]1CCCC(C1)[N:21]=[C:20]=NC2CCCCC2.C(CCN)CC(=O)O>>[H+:11].C1CCC(CC1)N=[C:20]2[CH:10]3CCCC(C3)[N-:21]2.C(CCN)CC(=O)O 10,11=10,20;20,21=21
6340

---

[H:40][C:14]1([C:15]([C:16]([C:11]([C:12]([C:13]1([H:38])[H:39])([H:36])[H:37])([H:35])[N:1]=[C:2]=[N:10][C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])([H:44])[H:45])([H:42])[H:43])[H:41].[H:54][C:21]([H:55])([C:22](=[O:23])[O:5][H:56])[C:17]([H:46])([H:47])[C:18]([H:48])([H:49])[C:19]([H:50])([H:51])[N:20]([H:52])[H:53]
('5\tsp3\tNone\t2', '2\tpi\t1\t2') ('48\tsigma\t18\t2', '2\tpi\t1\t2')
n_O > π^*_C=N C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C(CCN)CC(=O)[OH:10]>>C1CCC(CC1)[N-:21][C:20](=NC2CCCCC2)[OH+:10]C(=O)CCCCN 10=20;20,21=21
σ_H-C > π^*_C=N [H:10][CH:11](CCC(=O)O)CN.C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2>>[H:10][C:20](=NC1CCCCC1)[N-:21]C2CCCCC2.C(CC(=O)O)[CH+:11]CN 10,11=10,20;20,21=21
6340

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:12]=[C:11](\[N:10]([H:35])[C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:19][C:1](=[O:2])[C:20]([H:47])([H:48])[C:21]([H:49])([H:50])[C:22]([H:51])([H:52])[C:23]([H:53])([H:54])[N:5]([H:55])[H:56])([H:45])[H:46])([H:43])[H:44])[H:42]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '31\tsigma\t8\t2; 7\tsigma\t6\t2')
n_N > π^*_C=O C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](=[O:21])CCCC[NH2:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20]3(CCCC[NH2+:10]3)[O-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[CH2:23][CH:22]1N/C(=N\C2CCCCC2)/OC(=O)CCCC[NH2:10]>>[H:20][NH2+:10]CCCCC(=O)O/C(=N/C1CCCCC1)/N[CH:22]=[CH:21]CCC[CH2-:23] 10=20;20,21=21,22;22,23=23
6343

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:12]=[C:11](\[N:10]([H:35])[C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:19][C:1](=[O:2])[C:20]([H:47])([H:48])[C:21]([H:49])([H:50])[C:22]([H:51])([H:52])[C:23]([H:53])([H:54])[N:5]([H:55])[H:56])([H:45])[H:46])([H:43])[H:44])[H:42]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tpi\t11\t2')
n_N > π^*_C=O C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](=[O:21])CCCC[NH2:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20]3(CCCC[NH2+:10]3)[O-:21] 10=20;20,21=21
n_N > π^*_N=C C1CCC(CC1)N/[C:21](=[N:20]\C2CCCCC2)/OC(=O)CCCC[NH2:10]>>C1CCC(CC1)N[C-:21]2[N:20]([NH2+:10]CCCCC(=O)O2)C3CCCCC3 10=20;20,21=21
6343

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:12]=[C:11](\[N:10]([H:35])[C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:19][C:1](=[O:2])[C:20]([H:47])([H:48])[C:21]([H:49])([H:50])[C:22]([H:51])([H:52])[C:23]([H:53])([H:54])[N:5]([H:55])[H:56])([H:45])[H:46])([H:43])[H:44])[H:42]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t12\t2; 13\tsigma\t36\t2')
n_N > π^*_C=O C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](=[O:21])CCCC[NH2:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20]3(CCCC[NH2+:10]3)[O-:21] 10=20;20,21=21
n_N > π^*_C=N > σ^*_C-H [H:23][C:22]1(CCCCC1)/[N:21]=[C:20](\NC2CCCCC2)/OC(=O)CCCC[NH2:10]>>[H-:23].C1CCC(CC1)N[C:20]2([NH2+:10]CCCCC(=O)O2)[N:21]=[C:22]3CCCCC3 10=20;20,21=21,22;22,23=23
6343

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:12]=[C:11](\[N:10]([H:35])[C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:19][C:1](=[O:2])[C:20]([H:47])([H:48])[C:21]([H:49])([H:50])[C:22]([H:51])([H:52])[C:23]([H:53])([H:54])[N:5]([H:55])[H:56])([H:45])[H:46])([H:43])[H:44])[H:42]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t26\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](=[O:21])CCCC[NH2:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20]3(CCCC[NH2+:10]3)[O-:21] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]1CCCC(C1)N/C(=N\C2CCCCC2)/O[C:20](=[O:21])CCCCN>>[H+:11].C1CCC(CC1)/N=C/2\NC3CCC[CH:10](C3)[C:20](O2)(CCCCN)[O-:21] 10,11=10,20;20,21=21
6343

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:12]=[C:11](\[N:10]([H:35])[C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:19][C:1](=[O:2])[C:20]([H:47])([H:48])[C:21]([H:49])([H:50])[C:22]([H:51])([H:52])[C:23]([H:53])([H:54])[N:5]([H:55])[H:56])([H:45])[H:46])([H:43])[H:44])[H:42]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('15\tsigma\t39\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](=[O:21])CCCC[NH2:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20]3(CCCC[NH2+:10]3)[O-:21] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]1CCCC(C1)/N=C(\NC2CCCCC2)/O[C:20](=[O:21])CCCCN>>[H+:11].C1CCC(CC1)NC2=NC3CCC[CH:10](C3)[C:20](O2)(CCCCN)[O-:21] 10,11=10,20;20,21=21
6343

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:12]=[C:11](\[N:10]([H:35])[C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:19][C:1](=[O:2])[C:20]([H:47])([H:48])[C:21]([H:49])([H:50])[C:22]([H:51])([H:52])[C:23]([H:53])([H:54])[N:5]([H:55])[H:56])([H:45])[H:46])([H:43])[H:44])[H:42]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('23\tsigma\t53\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](=[O:21])CCCC[NH2:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20]3(CCCC[NH2+:10]3)[O-:21] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](CCC[C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)N>>[H+:11].C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20]3(CCC[CH:10]3N)[O-:21] 10,11=10,20;20,21=21
6343

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:12]=[C:11](\[N:10]([H:35])[C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:19][C:1](=[O:2])[C:20]([H:47])([H:48])[C:21]([H:49])([H:50])[C:22]([H:51])([H:52])[C:23]([H:53])([H:54])[N:5]([H:55])[H:56])([H:45])[H:46])([H:43])[H:44])[H:42]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsigma\t55\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](=[O:21])CCCC[NH2:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20]3(CCCC[NH2+:10]3)[O-:21] 10=20;20,21=21
σ_N-H > π^*_C=O [H:11][NH:10]CCCC[C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2>>[H+:11].C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20]3(CCCC[NH:10]3)[O-:21] 10,11=10,20;20,21=21
6343

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:12]=[C:11](\[N:10]([H:35])[C:7]2([C:8]([C:9]([C:3]([C:4]([C:6]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:19][C:1](=[O:2])[C:20]([H:47])([H:48])[C:21]([H:49])([H:50])[C:22]([H:51])([H:52])[C:23]([H:53])([H:54])[N:5]([H:55])[H:56])([H:45])[H:46])([H:43])[H:44])[H:42]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('53\tsigma\t23\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20](=[O:21])CCCC[NH2:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C:20]3(CCCC[NH2+:10]3)[O-:21] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11](CCC[C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)N>>[H:10][C:20](CCC[CH+:11]N)([O-:21])O/C(=N/C1CCCCC1)/NC2CCCCC2 10,11=10,20;20,21=21
6343

---

[H:90][C:38]1([C:39]([C:40]([C:35]([C:36]([C:37]1([H:88])[H:89])([H:86])[H:87])([H:85])[N-:3][C:33](=[O:34])[N:32]([H:84])[C:29]2([C:30]([C:31]([C:26]([C:27]([C:28]2([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:82])[H:83])([H:80])[H:81])[H:79])([H:94])[H:95])([H:92])[H:93])[H:91].[H:55][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:53])[H:54])([H:51])[H:52])([H:50])/[N:12]=[C:11](\[N:19]([H:61])[C:20]2([C:25]([C:24]([C:23]([C:22]([C:21]2([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:62])/[O:10][C@:8]3([C:7]([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[O-:9])([H:59])[H:60])([H:57])[H:58])[H:56]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '61\tsigma\t19\t2; 11\tpi\t12\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_H-N > π^*_C=N [H:20][N:21](C1CCCCC1)/[C:22](=[N:23]\C2CCCCC2)/O[C@]3(CCCC[NH2+]3)[O-].C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)[N-:23][C:22](=[N:21]C2CCCCC2)O[C@]3(CCCC[NH2+]3)[O-] 10=20;20,21=21,22;22,23=23
6346

---

[H:90][C:38]1([C:39]([C:40]([C:35]([C:36]([C:37]1([H:88])[H:89])([H:86])[H:87])([H:85])[N-:3][C:33](=[O:34])[N:32]([H:84])[C:29]2([C:30]([C:31]([C:26]([C:27]([C:28]2([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:82])[H:83])([H:80])[H:81])[H:79])([H:94])[H:95])([H:92])[H:93])[H:91].[H:55][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:53])[H:54])([H:51])[H:52])([H:50])/[N:12]=[C:11](\[N:19]([H:61])[C:20]2([C:25]([C:24]([C:23]([C:22]([C:21]2([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:62])/[O:10][C@:8]3([C:7]([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[O-:9])([H:59])[H:60])([H:57])[H:58])[H:56]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '63\tsigma\t21\t2; 20\tsigma\t25\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[CH2:23][CH:22]1N/C(=N\C2CCCCC2)/O[C@]3(CCCC[NH2+]3)[O-].C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.[CH2-:23]CCC[CH:21]=[CH:22]N/C(=N\C1CCCCC1)/O[C@]2(CCCC[NH2+]2)[O-] 10=20;20,21=21,22;22,23=23
6346

---

[H:90][C:38]1([C:39]([C:40]([C:35]([C:36]([C:37]1([H:88])[H:89])([H:86])[H:87])([H:85])[N-:3][C:33](=[O:34])[N:32]([H:84])[C:29]2([C:30]([C:31]([C:26]([C:27]([C:28]2([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:82])[H:83])([H:80])[H:81])[H:79])([H:94])[H:95])([H:92])[H:93])[H:91].[H:55][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:53])[H:54])([H:51])[H:52])([H:50])/[N:12]=[C:11](\[N:19]([H:61])[C:20]2([C:25]([C:24]([C:23]([C:22]([C:21]2([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:62])/[O:10][C@:8]3([C:7]([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[O-:9])([H:59])[H:60])([H:57])[H:58])[H:56]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '34\tpi\t33\t2; 32\tsigma\t84\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCCC[NH:21]3)[O-] 10=20;20,21=21
n_N > π^*_O=C > σ^*_N-H [H:23][N:22](C1CCCCC1)[C:21](=[O:20])[N-:10]C2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCCC[NH2+]3)[O-]>>[H-:23].C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCCC[NH2+]3)[O-].C1CCC(CC1)[N:22]=[C:21]2[N:10]([O:20]2)C3CCCCC3 10=20;20,21=21,22;22,23=23
6346

---

[H:90][C:38]1([C:39]([C:40]([C:35]([C:36]([C:37]1([H:88])[H:89])([H:86])[H:87])([H:85])[N-:3][C:33](=[O:34])[N:32]([H:84])[C:29]2([C:30]([C:31]([C:26]([C:27]([C:28]2([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:82])[H:83])([H:80])[H:81])[H:79])([H:94])[H:95])([H:92])[H:93])[H:91].[H:55][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:53])[H:54])([H:51])[H:52])([H:50])/[N:12]=[C:11](\[N:19]([H:61])[C:20]2([C:25]([C:24]([C:23]([C:22]([C:21]2([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:62])/[O:10][C@:8]3([C:7]([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[O-:9])([H:59])[H:60])([H:57])[H:58])[H:56]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '50\tsigma\t13\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1(CCCCC1)/N=C(\NC2CCCCC2)/O[C@]3(CCCC[NH2+]3)[O-].C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\[C-:21]2CCCCC2)/O[C@]3(CCCC[NH2+]3)[O-] 10=20;20,21=21
6346

---

[H:90][C:38]1([C:39]([C:40]([C:35]([C:36]([C:37]1([H:88])[H:89])([H:86])[H:87])([H:85])[N-:3][C:33](=[O:34])[N:32]([H:84])[C:29]2([C:30]([C:31]([C:26]([C:27]([C:28]2([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:82])[H:83])([H:80])[H:81])[H:79])([H:94])[H:95])([H:92])[H:93])[H:91].[H:55][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:53])[H:54])([H:51])[H:52])([H:50])/[N:12]=[C:11](\[N:19]([H:61])[C:20]2([C:25]([C:24]([C:23]([C:22]([C:21]2([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:62])/[O:10][C@:8]3([C:7]([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[O-:9])([H:59])[H:60])([H:57])[H:58])[H:56]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t7\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCCC[NH:21]3)[O-] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]1CCC[CH2:11][C@:10]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][C@@:10]([NH:21]CCC[CH2+:11])([O-])O/C(=N/C1CCCCC1)/NC2CCCCC2.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6346

---

[H:90][C:38]1([C:39]([C:40]([C:35]([C:36]([C:37]1([H:88])[H:89])([H:86])[H:87])([H:85])[N-:3][C:33](=[O:34])[N:32]([H:84])[C:29]2([C:30]([C:31]([C:26]([C:27]([C:28]2([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:82])[H:83])([H:80])[H:81])[H:79])([H:94])[H:95])([H:92])[H:93])[H:91].[H:55][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:53])[H:54])([H:51])[H:52])([H:50])/[N:12]=[C:11](\[N:19]([H:61])[C:20]2([C:25]([C:24]([C:23]([C:22]([C:21]2([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:62])/[O:10][C@:8]3([C:7]([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[O-:9])([H:59])[H:60])([H:57])[H:58])[H:56]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('27\tsigma\t26\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCCC[NH:21]3)[O-] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]1CCCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.[CH2:11]1CCC(C[CH2:10]1)NC(=O)[N-]C2CCCCC2>>[H:20][CH2:10]CC(CC[CH2+:11])NC(=O)[N-]C1CCCCC1.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCCC[NH:21]3)[O-] 10,11=10,20;20,21=21
6346

---

[H:90][C:38]1([C:39]([C:40]([C:35]([C:36]([C:37]1([H:88])[H:89])([H:86])[H:87])([H:85])[N-:3][C:33](=[O:34])[N:32]([H:84])[C:29]2([C:30]([C:31]([C:26]([C:27]([C:28]2([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:82])[H:83])([H:80])[H:81])[H:79])([H:94])[H:95])([H:92])[H:93])[H:91].[H:55][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:53])[H:54])([H:51])[H:52])([H:50])/[N:12]=[C:11](\[N:19]([H:61])[C:20]2([C:25]([C:24]([C:23]([C:22]([C:21]2([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:62])/[O:10][C@:8]3([C:7]([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[O-:9])([H:59])[H:60])([H:57])[H:58])[H:56]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('34\tpi\t33\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCCC[NH:21]3)[O-] 10=20;20,21=21
π_O=C > σ^*_H-N [H:20][NH+:21]1CCCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)N[C:11](=[O:10])[N-]C2CCCCC2>>[H:20][O:10][C+:11](NC1CCCCC1)[N-]C2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCCC[NH:21]3)[O-] 10,11=10,20;20,21=21
6346

---

[H:90][C:38]1([C:39]([C:40]([C:35]([C:36]([C:37]1([H:88])[H:89])([H:86])[H:87])([H:85])[N-:3][C:33](=[O:34])[N:32]([H:84])[C:29]2([C:30]([C:31]([C:26]([C:27]([C:28]2([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:82])[H:83])([H:80])[H:81])[H:79])([H:94])[H:95])([H:92])[H:93])[H:91].[H:55][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:53])[H:54])([H:51])[H:52])([H:50])/[N:12]=[C:11](\[N:19]([H:61])[C:20]2([C:25]([C:24]([C:23]([C:22]([C:21]2([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:62])/[O:10][C@:8]3([C:7]([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[O-:9])([H:59])[H:60])([H:57])[H:58])[H:56]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('50\tsigma\t13\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCCC[NH:21]3)[O-] 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][C:11]1(CCCCC1)/N=C(\NC2CCCCC2)/O[C@]3(CCCC[NH+:21]3[H:20])[O-].C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:10][H:20].C1CCC(CC1)NC(=O)[N-]C2CCCCC2.C1CCC(CC1)N/C(=N\[C+:11]2CCCCC2)/O[C@]3(CCCC[NH:21]3)[O-] 10,11=10,20;20,21=21
6346

---

[H:10090][C:10038]1([C:10039]([C:10040]([C:10035]([C:10036]([C:10037]1([H:10088])[H:10089])([H:10086])[H:10087])([H:10085])[N-:10003][C:10033](=[O:10034])[N:10032]([H:10084])[C:10029]2([C:10030]([C:10031]([C:10026]([C:10027]([C:10028]2([H:10077])[H:10078])([H:10075])[H:10076])([H:10073])[H:10074])([H:10082])[H:10083])([H:10080])[H:10081])[H:10079])([H:10094])[H:10095])([H:10092])[H:10093])[H:10091].[H:90][C:38]1([C:39]([C:40]([C:35]([C:36]([C:37]1([H:88])[H:89])([H:86])[H:87])([H:85])[N-:3][C:33](=[O:34])[N:32]([H:84])[C:29]2([C:30]([C:31]([C:26]([C:27]([C:28]2([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:82])[H:83])([H:80])[H:81])[H:79])([H:94])[H:95])([H:92])[H:93])[H:91].[H:55][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:53])[H:54])([H:51])[H:52])([H:50])/[N:12]=[C:11](\[N:19]([H:61])[C:20]2([C:25]([C:24]([C:23]([C:22]([C:21]2([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:62])/[O:10][C@:8]3([C:7]([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[O-:9])([H:59])[H:60])([H:57])[H:58])[H:56]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10085\tsigma\t10035\t2; 10003\tsigma\t10033\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCCC[C@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-]C2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)NC(=O)[N-]C2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-C [H:20][C:21]1(CCCCC1)[N-:22][C:23](=O)NC2CCCCC2.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCCC[NH2+]3)[O-]>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N[C-:23]=O.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(CCCC[NH2+]3)[O-].C1CC[C:21](=[N-:22])CC1 10=20;20,21=21,22;22,23=23
6347

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:5]=[C:12](\[N:11]([H:35])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:3][C@:1]3([C:19]([C:20]([C:21]([C:22]([N:23]3[H:55])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])[O-:2])([H:45])[H:46])([H:43])[H:44])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1CCN[C@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_C-C C1CC[CH:21]([CH2:20]C1)N/C(=N\C2CCCCC2)/O[C@]3(CCCCN3)[O-:10]>>C1CC[CH-:21]N/C(=N\C2CCCCC2)/O[C@]3(CCCCN3)[O:10][CH2:20]C1 10=20;20,21=21
6349

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:5]=[C:12](\[N:11]([H:35])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:3][C@:1]3([C:19]([C:20]([C:21]([C:22]([N:23]3[H:55])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])[O-:2])([H:45])[H:46])([H:43])[H:44])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t23\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1CCN[C@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_C-N C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@:20]3(CCCC[NH:21]3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@:20](=[O:10])CCCC[NH-:21] 10=20;20,21=21
6349

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:5]=[C:12](\[N:11]([H:35])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:3][C@:1]3([C:19]([C:20]([C:21]([C:22]([N:23]3[H:55])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])[O-:2])([H:45])[H:46])([H:43])[H:44])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '21\tsigma\t20\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1CCN[C@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_C-C C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@]3(C[CH2:21][CH2:20]CN3)[O-:10]>>[CH2-:21]C[C@@]1(NC[CH2:20][O:10]1)O/C(=N/C2CCCCC2)/NC3CCCCC3 10=20;20,21=21
6349

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:5]=[C:12](\[N:11]([H:35])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:3][C@:1]3([C:19]([C:20]([C:21]([C:22]([N:23]3[H:55])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])[O-:2])([H:45])[H:46])([H:43])[H:44])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '53\tsigma\t22\t2; 21\tsigma\t51\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1CCN[C@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C@](N[CH:21]1[H:20])([O-:10])O/C(=N/C2CCCCC2)/NC3CCCCC3>>[H-:23].[H:20][O:10][C@@]1(CC[CH:22]=[CH:21]N1)O/C(=N/C2CCCCC2)/NC3CCCCC3 10=20;20,21=21,22;22,23=23
6349

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:5]=[C:12](\[N:11]([H:35])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:3][C@:1]3([C:19]([C:20]([C:21]([C:22]([N:23]3[H:55])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])[O-:2])([H:45])[H:46])([H:43])[H:44])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '30\tsigma\t8\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1CCN[C@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21]1(CCCCC1)N/C(=N\C2CCCCC2)/O[C@]3(CCCCN3)[O-:10]>>[H:20][O:10][C@@]1(CCCCN1)O/C(=N/C2CCCCC2)/N[C-:21]3CCCCC3 10=20;20,21=21
6349

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:5]=[C:12](\[N:11]([H:35])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:3][C@:1]3([C:19]([C:20]([C:21]([C:22]([N:23]3[H:55])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])[O-:2])([H:45])[H:46])([H:43])[H:44])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '36\tsigma\t13\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1CCN[C@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21]1(CCCCC1)/N=C(\NC2CCCCC2)/O[C@]3(CCCCN3)[O-:10]>>[H:20][O:10][C@@]1(CCCCN1)O/C(=N/[C-:21]2CCCCC2)/NC3CCCCC3 10=20;20,21=21
6349

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:5]=[C:12](\[N:11]([H:35])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:3][C@:1]3([C:19]([C:20]([C:21]([C:22]([N:23]3[H:55])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])[O-:2])([H:45])[H:46])([H:43])[H:44])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '53\tsigma\t22\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1CCN[C@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCC[C@](N1)([O-:10])O/C(=N/C2CCCCC2)/NC3CCCCC3>>[H:20][O:10][C@@]1(CCC[CH-:21]N1)O/C(=N/C2CCCCC2)/NC3CCCCC3 10=20;20,21=21
6349

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:5]=[C:12](\[N:11]([H:35])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:3][C@:1]3([C:19]([C:20]([C:21]([C:22]([N:23]3[H:55])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])[O-:2])([H:45])[H:46])([H:43])[H:44])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '55\tsigma\t23\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1CCN[C@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_H-N [H:20][N:21]1CCCC[C@]1([O-:10])O/C(=N/C2CCCCC2)/NC3CCCCC3>>[H:20][O:10][C@@]1(CCCC[N-:21]1)O/C(=N/C2CCCCC2)/NC3CCCCC3 10=20;20,21=21
6349

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:5]=[C:12](\[N:11]([H:35])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:3][C@:1]3([C:19]([C:20]([C:21]([C:22]([N:23]3[H:55])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])[O-:2])([H:45])[H:46])([H:43])[H:44])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('49\tsigma\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@:20]3(CCCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1CCN[C@:20](=[O:10])C1 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11]1CCN[C@@:20](C1)([O-])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3>>[H:10][C@@:20]1(C[CH+:11]CCN1)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6349

---

[H:90][C:38]1([C:39]([C:40]([C:35]([C:36]([C:37]1([H:88])[H:89])([H:86])[H:87])([H:85])[N-:3][C:33](=[O:34])[N:32]([H:84])[C:29]2([C:30]([C:31]([C:26]([C:27]([C:28]2([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:82])[H:83])([H:80])[H:81])[H:79])([H:94])[H:95])([H:92])[H:93])[H:91].[H:55][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:53])[H:54])([H:51])[H:52])([H:50])/[N:12]=[C:11](\[N:19]([H:61])[C:20]2([C:25]([C:24]([C:23]([C:22]([C:21]2([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:62])/[O:10][C@@:8]3([C:7]([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[O-:9])([H:59])[H:60])([H:57])[H:58])[H:56]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '42\tsigma\t4\t2; 1\tsigma\t8\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-C [H:20][CH:21]1CCC[C@@:23]([NH2+:22]1)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@-:23](CCC[CH:21]=[NH2+:22])[O-] 10=20;20,21=21,22;22,23=23
6352

---

[H:90][C:38]1([C:39]([C:40]([C:35]([C:36]([C:37]1([H:88])[H:89])([H:86])[H:87])([H:85])[N-:3][C:33](=[O:34])[N:32]([H:84])[C:29]2([C:30]([C:31]([C:26]([C:27]([C:28]2([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:82])[H:83])([H:80])[H:81])[H:79])([H:94])[H:95])([H:92])[H:93])[H:91].[H:55][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:53])[H:54])([H:51])[H:52])([H:50])/[N:12]=[C:11](\[N:19]([H:61])[C:20]2([C:25]([C:24]([C:23]([C:22]([C:21]2([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:62])/[O:10][C@@:8]3([C:7]([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[O-:9])([H:59])[H:60])([H:57])[H:58])[H:56]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '51\tsigma\t14\t2; 13\tsigma\t18\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[CH2:23][CH:22]1/N=C(\NC2CCCCC2)/O[C@@]3(CCCC[NH2+]3)[O-].C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.[CH2-:23]CCC[CH:21]=[CH:22]/N=C(\NC1CCCCC1)/O[C@@]2(CCCC[NH2+]2)[O-] 10=20;20,21=21,22;22,23=23
6352

---

[H:90][C:38]1([C:39]([C:40]([C:35]([C:36]([C:37]1([H:88])[H:89])([H:86])[H:87])([H:85])[N-:3][C:33](=[O:34])[N:32]([H:84])[C:29]2([C:30]([C:31]([C:26]([C:27]([C:28]2([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:82])[H:83])([H:80])[H:81])[H:79])([H:94])[H:95])([H:92])[H:93])[H:91].[H:55][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:53])[H:54])([H:51])[H:52])([H:50])/[N:12]=[C:11](\[N:19]([H:61])[C:20]2([C:25]([C:24]([C:23]([C:22]([C:21]2([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:62])/[O:10][C@@:8]3([C:7]([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[O-:9])([H:59])[H:60])([H:57])[H:58])[H:56]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '28\tsigma\t77\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20]1CCCCC1NC(=O)[N-:10]C2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCCC[NH2+]3)[O-]>>[H-:21].C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCCC[NH2+]3)[O-].C1CCC(CC1)[N:10]2[CH:20]3CCCCC3NC2=O 10=20;20,21=21
6352

---

[H:90][C:38]1([C:39]([C:40]([C:35]([C:36]([C:37]1([H:88])[H:89])([H:86])[H:87])([H:85])[N-:3][C:33](=[O:34])[N:32]([H:84])[C:29]2([C:30]([C:31]([C:26]([C:27]([C:28]2([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:82])[H:83])([H:80])[H:81])[H:79])([H:94])[H:95])([H:92])[H:93])[H:91].[H:55][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:53])[H:54])([H:51])[H:52])([H:50])/[N:12]=[C:11](\[N:19]([H:61])[C:20]2([C:25]([C:24]([C:23]([C:22]([C:21]2([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:62])/[O:10][C@@:8]3([C:7]([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[O-:9])([H:59])[H:60])([H:57])[H:58])[H:56]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '84\tsigma\t32\t2; 29\tsigma\t79\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_H-N > σ^*_C-H [H:23][C:22]1(CCCCC1)[N:21]([H:20])C(=O)[N-:10]C2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCCC[NH2+]3)[O-]>>[H-:23].[H:20][N:10](C1CCCCC1)C(=O)[N:21]=[C:22]2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCCC[NH2+]3)[O-] 10=20;20,21=21,22;22,23=23
6352

---

[H:90][C:38]1([C:39]([C:40]([C:35]([C:36]([C:37]1([H:88])[H:89])([H:86])[H:87])([H:85])[N-:3][C:33](=[O:34])[N:32]([H:84])[C:29]2([C:30]([C:31]([C:26]([C:27]([C:28]2([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:82])[H:83])([H:80])[H:81])[H:79])([H:94])[H:95])([H:92])[H:93])[H:91].[H:55][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:53])[H:54])([H:51])[H:52])([H:50])/[N:12]=[C:11](\[N:19]([H:61])[C:20]2([C:25]([C:24]([C:23]([C:22]([C:21]2([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:62])/[O:10][C@@:8]3([C:7]([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[O-:9])([H:59])[H:60])([H:57])[H:58])[H:56]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '46\tsigma\t6\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21]1CC[NH2+][C@](C1)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(C[CH-:21]CC[NH2+]3)[O-] 10=20;20,21=21
6352

---

[H:90][C:38]1([C:39]([C:40]([C:35]([C:36]([C:37]1([H:88])[H:89])([H:86])[H:87])([H:85])[N-:3][C:33](=[O:34])[N:32]([H:84])[C:29]2([C:30]([C:31]([C:26]([C:27]([C:28]2([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:82])[H:83])([H:80])[H:81])[H:79])([H:94])[H:95])([H:92])[H:93])[H:91].[H:55][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:53])[H:54])([H:51])[H:52])([H:50])/[N:12]=[C:11](\[N:19]([H:61])[C:20]2([C:25]([C:24]([C:23]([C:22]([C:21]2([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:62])/[O:10][C@@:8]3([C:7]([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[O-:9])([H:59])[H:60])([H:57])[H:58])[H:56]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '53\tsigma\t15\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCCC[NH:21]3)[O-] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21]1CCCC(C1)/N=C(\NC2CCCCC2)/O[C@@]3(CCCC[NH2+]3)[O-].C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCC[CH-:21]C2)/O[C@@]3(CCCC[NH2+]3)[O-] 10=20;20,21=21
6352

---

[H:90][C:38]1([C:39]([C:40]([C:35]([C:36]([C:37]1([H:88])[H:89])([H:86])[H:87])([H:85])[N-:3][C:33](=[O:34])[N:32]([H:84])[C:29]2([C:30]([C:31]([C:26]([C:27]([C:28]2([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:82])[H:83])([H:80])[H:81])[H:79])([H:94])[H:95])([H:92])[H:93])[H:91].[H:55][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:53])[H:54])([H:51])[H:52])([H:50])/[N:12]=[C:11](\[N:19]([H:61])[C:20]2([C:25]([C:24]([C:23]([C:22]([C:21]2([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:62])/[O:10][C@@:8]3([C:7]([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[O-:9])([H:59])[H:60])([H:57])[H:58])[H:56]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tpi\t12\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCCC[NH:21]3)[O-] 10=20;20,21=21
π_C=N > σ^*_H-N [H:20][NH+:21]1CCCC[C@@]1([O-])O/[C:10](=[N:11]/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][C:10](NC1CCCCC1)([N+:11]C2CCCCC2)O[C@@]3(CCCC[NH:21]3)[O-].C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6352

---

[H:90][C:38]1([C:39]([C:40]([C:35]([C:36]([C:37]1([H:88])[H:89])([H:86])[H:87])([H:85])[N-:3][C:33](=[O:34])[N:32]([H:84])[C:29]2([C:30]([C:31]([C:26]([C:27]([C:28]2([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:82])[H:83])([H:80])[H:81])[H:79])([H:94])[H:95])([H:92])[H:93])[H:91].[H:55][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:53])[H:54])([H:51])[H:52])([H:50])/[N:12]=[C:11](\[N:19]([H:61])[C:20]2([C:25]([C:24]([C:23]([C:22]([C:21]2([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:62])/[O:10][C@@:8]3([C:7]([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[O-:9])([H:59])[H:60])([H:57])[H:58])[H:56]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('12\tpi\t11\t2; 19\tsigma\t20\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCCC[NH:21]3)[O-] 10=20;20,21=21
σ_N-C > π_N=C > σ^*_H-N [H:20][NH+:21]1CCCC[C@@]1([O-])O/[C:11](=[N:10]/C2CCCCC2)/[NH:12][CH:13]3CCCCC3.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][N:10](C1CCCCC1)[C:11](=[NH:12])O[C@@]2(CCCC[NH:21]2)[O-].C1CC[CH+:13]CC1.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;12,13=11,12;20,21=21
6352

---

[H:90][C:38]1([C:39]([C:40]([C:35]([C:36]([C:37]1([H:88])[H:89])([H:86])[H:87])([H:85])[N-:3][C:33](=[O:34])[N:32]([H:84])[C:29]2([C:30]([C:31]([C:26]([C:27]([C:28]2([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:82])[H:83])([H:80])[H:81])[H:79])([H:94])[H:95])([H:92])[H:93])[H:91].[H:55][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:53])[H:54])([H:51])[H:52])([H:50])/[N:12]=[C:11](\[N:19]([H:61])[C:20]2([C:25]([C:24]([C:23]([C:22]([C:21]2([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:62])/[O:10][C@@:8]3([C:7]([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[O-:9])([H:59])[H:60])([H:57])[H:58])[H:56]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('32\tsigma\t29\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCCC[NH:21]3)[O-] 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CC[CH:11](CC1)[NH:10]C(=O)[N-]C2CCCCC2>>[H:20][NH:10]C(=O)[N-]C1CCCCC1.C1CC[CH+:11]CC1.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCCC[NH:21]3)[O-] 10,11=10,20;20,21=21
6352

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:5]=[C:12](\[N:11]([H:35])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:3][C@@:1]3([C:19]([C:20]([C:21]([C:22]([N:23]3[H:55])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])[O-:2])([H:45])[H:46])([H:43])[H:44])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t39\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1CCN[C@@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCCC(C1)/N=C(\NC2CCCCC2)/O[C@@]3(CCCCN3)[O-:10]>>[H-:21].C1CCC(CC1)N/C/2=N\C3CCC[CH:20](C3)[O:10][C@@]4(O2)CCCCN4 10=20;20,21=21
6355

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:5]=[C:12](\[N:11]([H:35])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:3][C@@:1]3([C:19]([C:20]([C:21]([C:22]([N:23]3[H:55])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])[O-:2])([H:45])[H:46])([H:43])[H:44])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '21\tsigma\t20\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1CCN[C@@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_C-C C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(C[CH2:21][CH2:20]CN3)[O-:10]>>[CH2-:21]C[C@]1(NC[CH2:20][O:10]1)O/C(=N/C2CCCCC2)/NC3CCCCC3 10=20;20,21=21
6355

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:5]=[C:12](\[N:11]([H:35])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:3][C@@:1]3([C:19]([C:20]([C:21]([C:22]([N:23]3[H:55])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])[O-:2])([H:45])[H:46])([H:43])[H:44])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1CCN[C@@:20](=[O:10])C1 10=20;20,21=21
σ_C-C > σ^*_C-O [CH2:11]1CCC(C[CH2:10]1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCCN3)[O-]>>[CH2+:11]CCC(C[CH2:10][C@:20]1(CCCCN1)[O-])N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6355

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:5]=[C:12](\[N:11]([H:35])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:3][C@@:1]3([C:19]([C:20]([C:21]([C:22]([N:23]3[H:55])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])[O-:2])([H:45])[H:46])([H:43])[H:44])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('15\tsigma\t16\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1CCN[C@@:20](=[O:10])C1 10=20;20,21=21
σ_C-C > σ^*_C-O C1CCC(CC1)N/C(=N\C2CC[CH2:11][CH2:10]C2)/[O:21][C@@:20]3(CCCCN3)[O-]>>[CH2+:11]CCC(C[CH2:10][C@:20]1(CCCCN1)[O-])/N=C(\NC2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6355

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:5]=[C:12](\[N:11]([H:35])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:3][C@@:1]3([C:19]([C:20]([C:21]([C:22]([N:23]3[H:55])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])[O-:2])([H:45])[H:46])([H:43])[H:44])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('19\tsigma\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1CCN[C@@:20](=[O:10])C1 10=20;20,21=21
σ_C-C > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3([CH2:10][CH2:11]CCN3)[O-]>>[CH2:10]=[C@:20](NCC[CH2+:11])[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6355

---

[H:41][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:39])[H:40])([H:37])[H:38])([H:36])/[N:5]=[C:12](\[N:11]([H:35])[C:8]2([C:9]([C:10]([C:4]([C:6]([C:7]2([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[H:30])/[O:3][C@@:1]3([C:19]([C:20]([C:21]([C:22]([N:23]3[H:55])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])[O-:2])([H:45])[H:46])([H:43])[H:44])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('19\tsigma\t47\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1CCC(CC1)N/C(=N\C2CCCCC2)/[O:21][C@@:20]3(CCCCN3)[O-:10]>>C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1CCN[C@@:20](=[O:10])C1 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10]1CCCN[C@:20]1([O-])[O:21]/C(=N/C2CCCCC2)/NC3CCCCC3>>[H+:11].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21].C1C[CH:10]=[C@:20](NC1)[O-] 10,11=10,20;20,21=21
6355

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '87\tsigma\t23\t2; 4\tsigma\t6\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-N > σ^*_C-H [H:23][C@@:22](C)(C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)[N:21]([H:20])C(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>[H-:23].[H:20][NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C[C@@:22](=[N:21]C(=O)OC1c2ccccc2-c3c1cccc3)C(=O)O/C(=N/C4CCCCC4)/NC5CCCCC5 10=20;20,21=21,22;22,23=23
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tpi\t8\t2; 7\tsigma\t1\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > π^*_N=C > σ^*_O-C C[C@H]([C:23](=O)[O:22]/[C:21](=[N:20]/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C-:23]=O)NC(=O)OC1c2ccccc2-c3c1cccc3.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2+:10][N:20](C3CCCCC3)[C:21](=[O:22])NC4CCCCC4 10=20;20,21=21,22;22,23=23
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '69\tsigma\t13\t2; 12\tsigma\t11\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC([CH2:23][CH2:22]1)/N=C(\NC2CCCCC2)/OC(=O)[C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>[H:20][NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C[C@H](C(=O)O/C(=N/C([CH2-:23])CC[CH:21]=[CH2:22])/NC1CCCCC1)NC(=O)OC2c3ccccc3-c4c2cccc4 10=20;20,21=21,22;22,23=23
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t17\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_N-C C[C@H](C(=O)O/C(=N/C1CCCCC1)/[NH:20][CH:21]2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H](C(=O)O/C(=N/C1CCCCC1)/[NH:20][NH2+:10][C@H](Cc2ccccc2)C(=O)OCc3ccc(cc3)OC)NC(=O)OC4c5ccccc5-c6c4cccc6.C1CC[CH-:21]CC1 10=20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '75\tsigma\t16\t2; 17\tsigma\t22\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-N > σ^*_C-C [H:20][N:21]([CH:22]1[CH2:23]CCCC1)/C(=N\C2CCCCC2)/OC(=O)[C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>[H:20][NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C[C@H](C(=O)O/C(=N/C1CCCCC1)/[N:21]=[CH:22]CCCC[CH2-:23])NC(=O)OC2c3ccccc3-c4c2cccc4 10=20;20,21=21,22;22,23=23
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t77\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20]1CCCCC1N/C(=N\C2CCCCC2)/OC(=O)[C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>[H-:21].C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCC[CH:20]2[NH2+:10][C@H](Cc3ccccc3)C(=O)OCc4ccc(cc4)OC)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t24\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_N-C C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)[NH:20][C:21](=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)[NH:20][NH2+:10][C@H](Cc3ccccc3)C(=O)OCc4ccc(cc4)OC.c1ccc2c(c1)-c3ccccc3C2O[C-:21]=O 10=20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '26\tsigma\t27\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_O-C C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)[O:20][CH:21]3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)[O:20][NH2+:10][C@H](Cc3ccccc3)C(=O)OCc4ccc(cc4)OC.c1ccc-2c(c1)[CH-:21]c3c2cccc3 10=20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t26\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C-O C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)[O:21][CH:20]3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)[O-:21].COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2+:10][CH:20]3c4ccccc4-c5c3cccc5 10=20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tpi\t33\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > π^*_C:C C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3[c:20]4cccc[c:21]4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-[c-:21]5[c:20]3(cccc5)[NH2+:10][C@H](Cc6ccccc6)C(=O)OCc7ccc(cc7)OC 10=20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '89\tsigma\t29\t2; 30\tsigma\t31\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][c:21]1[cH:22][cH:23]cc-2c1C(c3c2cccc3)OC(=O)N[C@H](C)C(=O)O/C(=N/C4CCCCC4)/NC5CCCCC5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>[H:20][NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.[cH-:23]=c[c]-1c(=[c:21]=[cH:22])C(c2c1cccc2)OC(=O)N[C@H](C)C(=O)O/C(=N/C3CCCCC3)/NC4CCCCC4 10=20;20,21=21,22;22,23=23
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tpi\t33\t2; 32\tsigma\t92\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > π^*_C:C > σ^*_C-H [H:23][c:22]1ccc[c:20]2[c:21]1-c3ccccc3C2OC(=O)N[C@H](C)C(=O)O/C(=N/C4CCCCC4)/NC5CCCCC5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>[H-:23].C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-[c:21]5[c:20]3(ccc[c:22]5)[NH2+:10][C@H](Cc6ccccc6)C(=O)OCc7ccc(cc7)OC 10=20;20,21=21,22;22,23=23
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '93\tsigma\t36\t2; 35\tsigma\t34\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]-2[c:22]1C(c3c2cccc3)OC(=O)N[C@H](C)C(=O)O/C(=N/C4CCCCC4)/NC5CCCCC5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>[H:20][NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-[c-:23]5[c:22]3[c:21]ccc5 10=20;20,21=21,22;22,23=23
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '37\tpi\t38\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > π^*_C-C C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3c[cH:20][cH:21]c5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>[cH-:21]=cc-1c(C(c2c1cccc2)OC(=O)N[C@H](C)C(=O)O/C(=N/C3CCCCC3)/NC4CCCCC4)c=[cH:20][NH2+:10][C@H](Cc5ccccc5)C(=O)OCc6ccc(cc6)OC 10=20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '47\tpi\t42\t2; 43\tpi\t44\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > π^*_C-C > π^*_C-C C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.CO[c:21]1[cH:20]cc([cH:23][cH:22]1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>[cH-:23]=c1c[cH:20][NH2+:10][C@@H](C(=O)OC1)Cc2ccccc2.[cH:22]=[c:21]OC.C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5 10=20;20,21=21,22;22,23=23
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '45\tsigma\t48\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C-C C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1cc[c:20](cc1)[CH2:21]OC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1cc[c:20](cc1)[NH2+:10][C@H](Cc2ccccc2)C(=O)O[CH2-:21] 10=20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '46\tpi\t45\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > π^*_C-C C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1c[cH:20][c:21](cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1cc[c-:21]COC(=O)[C@H]([NH2+:10][cH:20]c1)Cc2ccccc2 10=20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '46\tpi\t45\t2; 48\tsigma\t104\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > π^*_C-C > σ^*_C-H [H:23][CH:22]([c:21]1[cH:20]cc(cc1)OC)OC(=O)[C@@H](Cc2ccccc2)[NH2:10].C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5>>[H-:23].C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1cc[c:21]=[CH:22]OC(=O)[C@H]([NH2+:10][cH:20]c1)Cc2ccccc2 10=20;20,21=21,22;22,23=23
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '108\tsigma\t56\t2; 57\tsigma\t58\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1C[C@H](C(=O)OCc2ccc(cc2)OC)[NH2:10].C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5>>[H:20][NH2+:10][C@H](Cc1c[cH][cH-:23][cH:22][c:21]1)C(=O)OCc2ccc(cc2)OC.C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5 10=20;20,21=21,22;22,23=23
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '111\tsigma\t59\t2; 58\tsigma\t57\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)C[C@H](C(=O)OCc2ccc(cc2)OC)[NH2:10].C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5>>[H:20][NH2+:10][C@H](Cc1c[cH-:23][cH:22][c:21]c1)C(=O)OCc2ccc(cc2)OC.C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5 10=20;20,21=21,22;22,23=23
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '59\tsigma\t60\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C:C C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2[cH:21][cH:20]ccc2)[NH2:10]>>C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@H]2Cc3[cH-:21][cH:20](ccc3)[NH2+:10]2 10=20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '55\tpi\t60\t2; 59\tsigma\t111\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)C[C@H](C(=O)OCc2ccc(cc2)OC)[NH2:10].C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5>>[H-:23].[cH:21]=[c:22]c=cc=[c:20]1C[C@@H]([NH2+:10]1)C(=O)OCc2ccc(cc2)OC.C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5 10=20;20,21=21,22;22,23=23
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '87\tsigma\t23\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-N [H:20][N:21]([C@H](C)C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)C(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>[H:20][NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)[N-:21]C(=O)OC3c4ccccc4-c5c3cccc5 10=20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t16\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_C-N > π^*_C=O C[C@H]([C:20](=[O:21])O/[C:10](=N/C1CCCCC1)/[NH:11]C2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)N>>C[C@H]([C:20]1(/[C:10](=N\C2CCCCC2)/O1)[O-:21])NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)N.C1CCC(CC1)[NH+:11] 10,11=10,20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('23\tsigma\t4\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_N-C > π^*_C=O C[C@H:11]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)[NH:10]C(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)N>>C[C@@H+:11][C:20]([NH:10]C(=O)OC1c2ccccc2-c3c1cccc3)([O-:21])O/C(=N/C4CCCCC4)/NC5CCCCC5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)N 10,11=10,20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('28\tpi\t33\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
π_C:C > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3[c:10]4cccc[c:11]4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)N>>C[C@@H]1[C:20]([c:10]23cccc[c+:11]2-c4ccccc4C3OC(=O)N1)([O-:21])O/C(=N/C5CCCCC5)/NC6CCCCC6.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)N 10,11=10,20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('33\tpi\t28\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
π_C:C > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3[c:11]4cccc[c:10]4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)N>>C[C@@H]1[C:20]([c:10]2-3cccc[c+:11]2C(c4c3cccc4)OC(=O)N1)([O-:21])O/C(=N/C5CCCCC5)/NC6CCCCC6.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)N 10,11=10,20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('44\tsigma\t45\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_C:C > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1cc[c:11]([cH:10]c1)COC(=O)[C@@H](Cc2ccccc2)N>>C[C@H]([C:20]([cH:10]1cc(cc[c+:11]1COC(=O)[C@@H](Cc2ccccc2)N)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10,11=10,20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('46\tpi\t45\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
π_C-C > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1c[cH:10][c:11](cc1)COC(=O)[C@@H](Cc2ccccc2)N>>C[C@H]([C:20]([cH:10]=cc(=cc=[c+:11]COC(=O)[C@@H](Cc1ccccc1)N)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OC4c5ccccc5-c6c4cccc6 10,11=10,20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('46\tsigma\t47\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_C:C > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1[cH:11][cH:10]c(cc1)COC(=O)[C@@H](Cc2ccccc2)N>>C[C@H]([C:20]([cH:10]1[cH+:11]c(ccc1COC(=O)[C@@H](Cc2ccccc2)N)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10,11=10,20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('51\tpi\t50\t2; 49\tsp3\tNone\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_O > π_O=C > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)C[O:12][C:11](=[O:10])[C@@H](Cc2ccccc2)N>>C[C@H]([C:20]([O-:21])([O:10][C:11](=[O+:12]Cc1ccc(cc1)OC)[C@@H](Cc2ccccc2)N)O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10,11=10,20;12=11;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('50\tsigma\t52\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_C-C > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)CO[C:10](=O)[C@@H:11](Cc2ccccc2)N>>C[C@H]([C:20]([C:10](=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OC4c5ccccc5-c6c4cccc6.c1ccc(cc1)C[C@@H+:11]N 10,11=10,20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsigma\t52\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_N-C > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H:11](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2:10])([O-:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@H+:11]Cc2ccccc2 10,11=10,20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('89\tsigma\t29\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1cccc-2c1C(c3c2cccc3)OC(=O)N[C@H](C)[C:20](=[O:21])O/C(=N/C4CCCCC4)/NC5CCCCC5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)N>>[H:10][C:20]([C@@H](C)NC(=O)OC1c2ccccc2-c3c1[c+:11]ccc3)([O-:21])O/C(=N/C4CCCCC4)/NC5CCCCC5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)N 10,11=10,20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('90\tsigma\t30\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1ccc-2c(c1)C(c3c2cccc3)OC(=O)N[C@H](C)[C:20](=[O:21])O/C(=N/C4CCCCC4)/NC5CCCCC5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)N>>[H:10][C:20]([C@@H](C)NC(=O)OC1c2ccccc2-c3c1c[c+:11]cc3)([O-:21])O/C(=N/C4CCCCC4)/NC5CCCCC5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)N 10,11=10,20;20,21=21
6358

---

[H:110][c:58]1[c:59]([c:60]([c:55]([c:56]([c:57]1[H:109])[H:108])[C:54]([H:106])([H:107])[C@:52]([H:53])([C:50](=[O:51])[O:49][C:48]([H:104])([H:105])[c:45]2[c:46]([c:47]([c:42]([c:43]([c:44]2[H:101])[H:100])[O:41][C:40]([H:97])([H:98])[H:99])[H:103])[H:102])[N:5]([H:113])[H:114])[H:112])[H:111].[H:10091][c:10031]1[c:10030]([c:10029]([c:10028]2[c:10033]([c:10032]1[H:10092])-[c:10034]3[c:10039]([c:10038]([c:10037]([c:10036]([c:10035]3[C:10027]2([H:10088])[O:10026][C:10024](=[O:10025])[N:10023]([H:10087])[C@@:10004]([H:10006])([C:10001](=[O:10002])[O:10007]/[C:10008](=[N:10009]/[C:10010]4([C:10015]([C:10014]([C:10013]([C:10012]([C:10011]4([H:10065])[H:10066])([H:10067])[H:10068])([H:10069])[H:10070])([H:10071])[H:10072])([H:10073])[H:10074])[H:10064])/[N:10016]([H:10075])[C:10017]5([C:10022]([C:10021]([C:10020]([C:10019]([C:10018]5([H:10077])[H:10078])([H:10079])[H:10080])([H:10081])[H:10082])([H:10083])[H:10084])([H:10085])[H:10086])[H:10076])[C:10003]([H:10061])([H:10062])[H:10063])[H:10093])[H:10094])[H:10095])[H:10096])[H:10089])[H:10090].[H:91][c:31]1[c:30]([c:29]([c:28]2[c:33]([c:32]1[H:92])-[c:34]3[c:39]([c:38]([c:37]([c:36]([c:35]3[C:27]2([H:88])[O:26][C:24](=[O:25])[N:23]([H:87])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[H:74])[H:64])/[N:16]([H:75])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:76])[C:3]([H:61])([H:62])[H:63])[H:93])[H:94])[H:95])[H:96])[H:89])[H:90]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2:10]>>C[C@H](C(=O)O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.C[C@H]([C:20]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:21])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_O > π^*_C=O C[C@H](C(=[O:10])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)N>>C[C@H](C(=[O+:10][C:20]([C@@H](C)NC(=O)OC1c2ccccc2-c3c1cccc3)([O-:21])O/C(=N/C4CCCCC4)/NC5CCCCC5)O/C(=N/C6CCCCC6)/NC7CCCCC7)NC(=O)OC8c9ccccc9-c1c8cccc1.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)N 10=20;20,21=21
6360

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2; 1\tsigma\t2\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-H [H:20][C@@:21](Cc1ccccc1)(C(=O)OCc2ccc(cc2)OC)[NH+:22]([H:23])[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H-:23].[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH+:22]=[C@:21](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21,22;22,23=23
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C:C C[C@H]([C@@]([NH2+][C@H](Cc1cc[cH:20][cH:21]c1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@@]([NH2+][C@H](Cc1c[cH-:21][cH:20](cc1)[N:10](C2CCCCC2)C(=O)NC3CCCCC3)C(=O)OCc4ccc(cc4)OC)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6)NC(=O)OC7c8ccccc8-c9c7cccc9 10=20;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '15\tsigma\t16\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_O-C C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)[O:20][CH2:21]c2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)[O:20][N:10](C2CCCCC2)C(=O)NC3CCCCC3)([O-])O/C(=N/C4CCCCC4)/NC5CCCCC5)NC(=O)OC6c7ccccc7-c8c6cccc8.COc1ccc(cc1)[CH2-:21] 10=20;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '19\tsigma\t20\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C:C C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2cc[c:21]([cH:20]c2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2cc[c-:21]([cH:20](c2)[N:10](C3CCCCC3)C(=O)NC4CCCCC4)OC)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6)NC(=O)OC7c8ccccc8-c9c7cccc9 10=20;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 25\tsigma\t47\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-N > σ^*_C-O [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@:22]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])[O:23]/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@:22](=[NH+:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[O-])NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:23] 10=20;20,21=21,22;22,23=23
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '26\tsigma\t25\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C-C C[C@H:20]([C@@:21]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H:20](NC(=O)OC1c2ccccc2-c3c1cccc3)[N:10](C4CCCCC4)C(=O)NC5CCCCC5.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2+][C@-:21]([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4 10=20;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '95\tsigma\t28\t2; 26\tsigma\t25\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]([C@@:23]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH2+][C@-:23]([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4.[CH2:21]=[C@H:22]NC(=O)OC1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '98\tsigma\t29\t2; 26\tsigma\t27\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-N > σ^*_C-H [H:23][C@@:22](C)([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)[N:21]([H:20])C(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H-:23].[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@@:22](=[N:21]C(=O)OC1c2ccccc2-c3c1cccc3)[C@@]([NH2+][C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7 10=20;20,21=21,22;22,23=23
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '34\tsigma\t33\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C-C C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)O[CH:21]5c6ccccc6-c7[c:20]5cccc7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)O[CH-:21]c5ccccc5c6cccc[c:20]6[N:10](C7CCCCC7)C(=O)NC8CCCCC8 10=20;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '39\tpi\t34\t2; 35\tsigma\t100\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]-2[c:21]1C(c3c2cccc3)OC(=O)N[C@H](C)[C@@]([NH2+][C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H-:23].C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5[c:21][c:22]ccc[c:20](-c6c5cccc6)[N:10](C7CCCCC7)C(=O)NC8CCCCC8 10=20;20,21=21,22;22,23=23
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '37\tsigma\t36\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C:C C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5c[cH:21][cH:20]c7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6c[cH-:21][cH:20](cc6-c7c5cccc7)[N:10](C8CCCCC8)C(=O)NC9CCCCC9 10=20;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '42\tsigma\t43\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C:C C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6[cH:20][cH:21]ccc6-c7c5cccc7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5[cH:20]([cH-:21]cc7)[N:10](C8CCCCC8)C(=O)NC9CCCCC9 10=20;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '48\tsigma\t47\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C-O C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])[O:21]/[C:20](=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])[O-:21])NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/[C:20](=N/C2CCCCC2)/[N:10](C3CCCCC3)C(=O)NC4CCCCC4 10=20;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '57\tsigma\t62\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C-C C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/N[CH:20]4[CH2:21]CCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/N[CH:20](CCCC[CH2-:21])[N:10](C4CCCCC4)C(=O)NC5CCCCC5)NC(=O)OC6c7ccccc7-c8c6cccc8 10=20;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '59\tsigma\t123\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20]1CCCC(C1)N/C(=N\C2CCCCC2)/O[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([NH2+][C@H](Cc6ccccc6)C(=O)OCc7ccc(cc7)OC)[O-].C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H-:21].C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCC[CH:20](C4)[N:10](C5CCCCC5)C(=O)NC6CCCCC6)NC(=O)OC7c8ccccc8-c9c7cccc9 10=20;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '65\tsigma\t135\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20]1CCCCC1NC(=O)[N-:10]C2CCCCC2.C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>[H-:21].C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)[N:10]2[CH:20]3CCCCC3NC2=O 10=20;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '66\tsigma\t65\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C-C C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CC[CH:20]([CH2:21]C1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.[CH2-:21]CCCC[CH:20]1NC(=O)[N:10]1C2CCCCC2 10=20;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '121\tsigma\t58\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21]1CCCCC1N/C(=N\C2CCCCC2)/O[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([NH2+][C@H](Cc6ccccc6)C(=O)OCc7ccc(cc7)OC)[O-].C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCC[CH-:21]4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '133\tsigma\t64\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21]1CCCC(C1)NC(=O)[N-:10]C2CCCCC2.C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCC[CH-:21]C2.C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('25\tsigma\t46\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_C-O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@:10]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-:11])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][C@:10]([C@@H](C)NC(=O)OC1c2ccccc2-c3c1cccc3)([NH:21][C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-]C2CCCCC2.[O:11] 10,11=10,20;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('29\tsigma\t30\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)[NH:10][C:11](=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][NH:10][C@H](C)[C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4.c1ccc2c(c1)-c3ccccc3C2O[C+:11]=O.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('34\tsigma\t35\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_C:C > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5[c:10]3[cH:11]ccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][c:10]12[cH+:11]cccc1-c3ccccc3C2OC(=O)N[C@H](C)[C@@]([NH:21][C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('38\tsigma\t39\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_C:C > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-[c:11]5c3ccc[cH:10]5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][cH:10]1cccc2[c+:11]1-c3ccccc3C2OC(=O)N[C@H](C)[C@@]([NH:21][C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('45\tpi\t40\t2; 39\tsigma\t38\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_C:C > π_C-C > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccc[cH:10][c:11]4-[c:12]5c3ccc[cH:13]5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][cH:10]=cc=cc1[c:11]=[c:12]2[cH+:13]cccc2C1OC(=O)N[C@H](C)[C@@]([NH:21][C@H](Cc3ccccc3)C(=O)OCc4ccc(cc4)OC)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;12,13=11,12;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('48\tsigma\t56\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_C-N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/[C:10](=N/C6CCCCC6)/[NH:11]C7CCCCC7.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20]/[C:10](=N\C1CCCCC1)/O[C@]([C@@H](C)NC(=O)OC2c3ccccc3-c4c2cccc4)([NH:21][C@H](Cc5ccccc5)C(=O)OCc6ccc(cc6)OC)[O-].C1CCC(CC1)[NH+:11].C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('74\tsigma\t73\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-]C2CCC[CH2:10][CH2:11]2>>[H:20][CH2:10]CCCC([CH2+:11])[N-]C(=O)NC1CCCCC1.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10,11=10,20;20,21=21
6361

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('146\tsigma\t74\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH:11]1CCCC(C1)[N-]C(=O)NC2CCCCC2.[H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7>>[H:20][H:10].C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)NC(=O)[N-]C2CCC[CH+:11]C2 10,11=10,20;20,21=21
6361

---

[H:10083][c:10010]1[c:10011]([c:10012]([c:10007]([c:10008]([c:10009]1[H:10082])[H:10081])[C:10006]([H:10079])([H:10080])[C@:10004]([H:10005])([C:10013](=[O:10014])[O:10015][C:10016]([H:10086])([H:10087])[c:10017]2[c:10022]([c:10021]([c:10020]([c:10019]([c:10018]2[H:10088])[H:10089])[O:10023][C:10024]([H:10092])([H:10093])[H:10094])[H:10090])[H:10091])[N+:10001]([H:10002])([H:10078])[C@:10025]([C@@:10026]([H:10027])([C:10028]([H:10095])([H:10096])[H:10097])[N:10029]([H:10098])[C:10030](=[O:10031])[O:10032][C:10033]3([c:10041]4[c:10042]([c:10043]([c:10044]([c:10045]([c:10040]4-[c:10039]5[c:10034]3[c:10035]([c:10036]([c:10037]([c:10038]5[H:10103])[H:10102])[H:10101])[H:10100])[H:10107])[H:10106])[H:10105])[H:10104])[H:10099])([O-:10046])[O:10047]/[C:10048](=[N:10049]/[C:10050]6([C:10055]([C:10054]([C:10053]([C:10052]([C:10051]6([H:10109])[H:10110])([H:10111])[H:10112])([H:10113])[H:10114])([H:10115])[H:10116])([H:10117])[H:10118])[H:10108])/[N:10056]([H:10119])[C:10057]7([C:10062]([C:10061]([C:10060]([C:10059]([C:10058]7([H:10121])[H:10122])([H:10123])[H:10124])([H:10125])[H:10126])([H:10127])[H:10128])([H:10129])[H:10130])[H:10120])[H:10085])[H:10084].[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10025\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C[C@H]([C@@:11]([NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][NH2+:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C[C@H]([C@+:11]([O-])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OC3c4ccccc4-c5c3cccc5.C[C@H]([C@@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6363

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '104\tsigma\t44\t2; 6\tsigma\t7\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-H [H:23][C@@:22](C)([C@@](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])O/C(=N/C3CCCCC3)/NC4CCCCC4)[N:21]([H:20])C(=O)OC5c6ccccc6-c7c5cccc7>>[H-:23].[H:20][O:10][C@@]([C@:22](=[N:21]C(=O)OC1c2ccccc2-c3c1cccc3)C)(N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)O/C(=N/C6CCCCC6)/NC7CCCCC7 10=20;20,21=21,22;22,23=23
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tpi\t18\t2; 9\tsigma\t10\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][C@@:22](Cc1ccccc1)([C:21](=[O:20])OCc2ccc(cc2)OC)N[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-:10])O/C(=N/C6CCCCC6)/NC7CCCCC7>>[H-:23].C[C@H]([C@]1(N[C@@:22](=[C:21]([O:20][O:10]1)OCc2ccc(cc2)OC)Cc3ccccc3)O/C(=N/C4CCCCC4)/NC5CCCCC5)NC(=O)OC6c7ccccc7-c8c6cccc8 10=20;20,21=21,22;22,23=23
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t65\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](c1ccccc1)[C@H](C(=O)OCc2ccc(cc2)OC)N[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-:10])O/C(=N/C6CCCCC6)/NC7CCCCC7>>[H-:21].C[C@H]([C@]1(N[C@H]([CH:20]([O:10]1)c2ccccc2)C(=O)OCc3ccc(cc3)OC)O/C(=N/C4CCCCC4)/NC5CCCCC5)NC(=O)OC6c7ccccc7-c8c6cccc8 10=20;20,21=21
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '70\tsigma\t16\t2; 17\tpi\t12\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[c:23]([cH:22]1)C[C@H](C(=O)OCc2ccc(cc2)OC)N[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-:10])O/C(=N/C6CCCCC6)/NC7CCCCC7>>[H:20][O:10][C@@]([C@@H](C)NC(=O)OC1c2ccccc2-c3c1cccc3)(N[C@H](C[c-:23]=cc=c[c:21]=[cH:22])C(=O)OCc4ccc(cc4)OC)O/C(=N/C5CCCCC5)/NC6CCCCC6 10=20;20,21=21,22;22,23=23
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '72\tsigma\t21\t2; 22\tpi\t27\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][CH:21]([c:22]1[cH:23]cc(cc1)OC)OC(=O)[C@@H](Cc2ccccc2)N[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-:10])O/C(=N/C6CCCCC6)/NC7CCCCC7>>[H:20][O:10][C@@]([C@@H](C)NC(=O)OC1c2ccccc2-c3c1cccc3)(N[C@H](Cc4ccccc4)C(=O)O[CH:21]=[c:22]=cc=c(c=[cH-:23])OC)O/C(=N/C5CCCCC5)/NC6CCCCC6 10=20;20,21=21,22;22,23=23
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '23\tsigma\t22\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@H]([C@@](N[C@H](Cc1ccccc1)C(=O)OC[c:21]2ccc(c[cH:20]2)OC)([O-:10])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@]1(N[C@@H](C(=O)OC[c-:21]2ccc(c[cH:20]2[O:10]1)OC)Cc3ccccc3)O/C(=N/C4CCCCC4)/NC5CCCCC5)NC(=O)OC6c7ccccc7-c8c6cccc8 10=20;20,21=21
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tsigma\t75\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cc(ccc1OC)COC(=O)[C@@H](Cc2ccccc2)N[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-:10])O/C(=N/C6CCCCC6)/NC7CCCCC7>>[H-:21].C[C@H]([C@]1(N[C@@H](C(=O)OCc2ccc([c:20](c2)[O:10]1)OC)Cc3ccccc3)O/C(=N/C4CCCCC4)/NC5CCCCC5)NC(=O)OC6c7ccccc7-c8c6cccc8 10=20;20,21=21
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '25\tsigma\t24\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@H]([C@@](N[C@H](Cc1ccccc1)C(=O)OCc2cc[c:20]([cH:21]c2)OC)([O-:10])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@]1(N[C@@H](C(=O)OCc2c[cH-:21][c:20](cc2)([O:10]1)OC)Cc3ccccc3)O/C(=N/C4CCCCC4)/NC5CCCCC5)NC(=O)OC6c7ccccc7-c8c6cccc8 10=20;20,21=21
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '75\tsigma\t24\t2; 25\tpi\t26\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1cc(c[cH:23][c:22]1OC)COC(=O)[C@@H](Cc2ccccc2)N[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-:10])O/C(=N/C6CCCCC6)/NC7CCCCC7>>[H:20][O:10][C@@]([C@@H](C)NC(=O)OC1c2ccccc2-c3c1cccc3)(N[C@H](Cc4ccccc4)C(=O)OCc(=c[c:21]=[c:22]OC)c=[cH-:23])O/C(=N/C5CCCCC5)/NC6CCCCC6 10=20;20,21=21,22;22,23=23
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '25\tpi\t26\t2; 27\tsigma\t77\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][c:20](ccc1COC(=O)[C@@H](Cc2ccccc2)N[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-:10])O/C(=N/C6CCCCC6)/NC7CCCCC7)OC>>[H-:23].[cH:21]=[c:22]c1cc[c:20]([O:10][C@](N[C@@H](C(=O)OC1)Cc2ccccc2)([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)O/C(=N/C6CCCCC6)/NC7CCCCC7)OC 10=20;20,21=21,22;22,23=23
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '82\tsigma\t32\t2; 33\tsigma\t34\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]CCC1/N=C(\NC2CCCCC2)/O[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)(N[C@H](Cc6ccccc6)C(=O)OCc7ccc(cc7)OC)[O-:10]>>[H:20][O:10][C@@]([C@@H](C)NC(=O)OC1c2ccccc2-c3c1cccc3)(N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)O/C(=N/C(CC[CH2-:23])[CH:21]=[CH2:22])/NC6CCCCC6 10=20;20,21=21,22;22,23=23
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '93\tsigma\t38\t2; 39\tsigma\t40\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1(CCC[CH2:23][CH2:22]1)N/C(=N\C2CCCCC2)/O[C@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)(N[C@H](Cc6ccccc6)C(=O)OCc7ccc(cc7)OC)[O-:10]>>[H:20][O:10][C@@]([C@@H](C)NC(=O)OC1c2ccccc2-c3c1cccc3)(N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)O/C(=N/C6CCCCC6)/N[C:21](=[CH2:22])CCC[CH2-:23] 10=20;20,21=21,22;22,23=23
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '49\tsigma\t48\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H]([C@@](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)O[CH:21]5c6ccccc6-c7[c:20]5cccc7>>C[C@@H]1[C@]([O:10][c:20]2ccccc2-c3ccccc3[CH-:21]OC(=O)N1)(N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)O/C(=N/C6CCCCC6)/NC7CCCCC7 10=20;20,21=21
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '108\tsigma\t52\t2; 51\tpi\t50\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]c2c(c1)-c3ccccc3C2OC(=O)N[C@H](C)[C@@](N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-:10])O/C(=N/C6CCCCC6)/NC7CCCCC7>>[H:20][O:10][C@@]([C@@H](C)NC(=O)OC1c(=[cH-:23])c(=c[c:21]=[cH:22])-c2c1cccc2)(N[C@H](Cc3ccccc3)C(=O)OCc4ccc(cc4)OC)O/C(=N/C5CCCCC5)/NC6CCCCC6 10=20;20,21=21,22;22,23=23
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '53\tpi\t52\t2; 51\tsigma\t107\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][cH:20]c-2c(c1)C(c3c2cccc3)OC(=O)N[C@H](C)[C@@](N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-:10])O/C(=N/C6CCCCC6)/NC7CCCCC7>>[H-:23].[cH:21]=[c:22]c=c1c-2[cH:20][O:10][C@@]([C@H](NC(=O)OC1c3c2cccc3)C)(N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)O/C(=N/C6CCCCC6)/NC7CCCCC7 10=20;20,21=21,22;22,23=23
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '53\tpi\t52\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > π^*_C-C C[C@H]([C@@](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cc[cH:21][cH:20]7>>[cH-:21]=cc=c1c-2[cH:20][O:10][C@@]([C@H](NC(=O)OC1c3c2cccc3)C)(N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)O/C(=N/C6CCCCC6)/NC7CCCCC7 10=20;20,21=21
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '53\tsigma\t54\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@H]([C@@](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-[c:21]7c5ccc[cH:20]7>>C[C@@H]1[C@]([O:10][cH:20]2cccc3[c-:21]2-c4ccccc4C3OC(=O)N1)(N[C@H](Cc5ccccc5)C(=O)OCc6ccc(cc6)OC)O/C(=N/C7CCCCC7)/NC8CCCCC8 10=20;20,21=21
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '108\tsigma\t52\t2; 53\tsigma\t54\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc2[c:23]([cH:22]1)-c3ccccc3C2OC(=O)N[C@H](C)[C@@](N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-:10])O/C(=N/C6CCCCC6)/NC7CCCCC7>>[H:20][O:10][C@@]([C@@H](C)NC(=O)OC1[c]2cc[c:21][cH:22][c-:23]2-c3c1cccc3)(N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)O/C(=N/C6CCCCC6)/NC7CCCCC7 10=20;20,21=21,22;22,23=23
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '49\tpi\t54\t2; 55\tsigma\t56\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C:C C[C@H]([C@@](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5[c:23]6cccc[c:22]6-[c:21]7[c:20]5cccc7>>C[C@@H]1[C@]([O:10][c:20]2cccc[c:21]=[c:22]3cccc[c-:23]3C2OC(=O)N1)(N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)O/C(=N/C6CCCCC6)/NC7CCCCC7 10=20;20,21=21,22;22,23=23
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t44\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-N > σ^*_C-O C[C@H:10]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)[NH:11]C(=O)OC5c6ccccc6-c7c5cccc7>>C[C@@H:10]=[C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[O-].c1ccc2c(c1)-c3ccccc3C2OC(=O)[NH+:11].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('19\tpi\t18\t2; 9\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_C-O C[C@H]([C@@:20](N[C@H:12]([CH2:13]c1ccccc1)[C:11](=[O:10])OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20]1(N[C@H:12]=[C:11]([O:10]1)OCc2ccc(cc2)OC)[O-])NC(=O)OC3c4ccccc4-c5c3cccc5.[CH2+:13]c1ccccc1.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;12,13=11,12;20,21=21
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tpi\t13\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccc[cH:10][cH:11]1)C(=O)OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>[cH+:11]=c1ccc[cH:10][C@:20](N[C@H](C1)C(=O)OCc2ccc(cc2)OC)([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tpi\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1c[cH:10][cH:11]cc1)C(=O)OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>[cH+:11]=cc=c1c[cH:10][C@:20](N[C@H](C1)C(=O)OCc2ccc(cc2)OC)([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('17\tpi\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O C[C@H]([C@@:20](N[C@H](C[c:11]1[cH:10]cccc1)C(=O)OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20]1([cH:10]cccc[c+:11]C[C@@H](N1)C(=O)OCc2ccc(cc2)OC)[O-])NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('19\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=[O:10])OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20]1(N[C@@H](C(=[O+:10]1)OCc2ccc(cc2)OC)Cc3ccccc3)[O-])NC(=O)OC4c5ccccc5-c6c4cccc6.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('21\tsigma\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)[O:11][CH2:10]c2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20]([CH2:10]c1ccc(cc1)OC)(N[C@H](Cc2ccccc2)C(=O)[O+:11])[O-])NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('22\tsigma\t21\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)O[CH2:11][c:10]2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20]([c:10]1ccc(cc1)OC)(N[C@H](Cc2ccccc2)C(=O)O[CH2+:11])[O-])NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('27\tsigma\t26\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2[cH:10][cH:11]c(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20]1([cH:10]2[cH+:11]c(ccc2COC(=O)[C@H](N1)Cc3ccccc3)OC)[O-])NC(=O)OC4c5ccccc5-c6c4cccc6.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('40\tsigma\t41\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CC[CH2:11][CH2:10]C4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20]([CH2:10]CC(CC[CH2+:11])N/C(=N\C1CCCCC1)/[O-:21])(N[C@H](Cc2ccccc2)C(=O)OCc3ccc(cc3)OC)[O-])NC(=O)OC4c5ccccc5-c6c4cccc6 10,11=10,20;20,21=21
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('44\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_N > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)[NH:10]C(=O)OC5c6ccccc6-c7c5cccc7>>C[C@@H]1[C@:20]([NH+:10]1C(=O)OC2c3ccccc3-c4c2cccc4)(N[C@H](Cc5ccccc5)C(=O)OCc6ccc(cc6)OC)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('53\tsigma\t54\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-[c:11]7c5ccc[cH:10]7>>C[C@@H]1[C@:20]([cH:10]2cccc3[c+:11]2-c4ccccc4C3OC(=O)N1)(N[C@H](Cc5ccccc5)C(=O)OCc6ccc(cc6)OC)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6364

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('72\tsigma\t21\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](c1ccc(cc1)OC)OC(=O)[C@@H](Cc2ccccc2)N[C@:20]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])[O:21]/C(=N/C6CCCCC6)/NC7CCCCC7>>[H:10][C@@:20]([C@@H](C)NC(=O)OC1c2ccccc2-c3c1cccc3)(N[C@H](Cc4ccccc4)C(=O)O[CH+:11]c5ccc(cc5)OC)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6364

---

[H:10069][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10068])[H:10067])[C:10011]([H:10065])([H:10066])[C@:10009]([H:10010])([C:10018](=[O:10019])[O:10020][C:10021]([H:10072])([H:10073])[c:10022]2[c:10027]([c:10026]([c:10025]([c:10024]([c:10023]2[H:10074])[H:10075])[O:10028][C:10029]([H:10078])([H:10079])[H:10080])[H:10076])[H:10077])[N:10008]([H:10064])[C@:10001]([C@@:10006]([H:10007])([C:10004]([H:10061])([H:10062])[H:10063])[N:10044]([H:10104])[C:10045](=[O:10046])[O:10047][C:10048]3([c:10056]4[c:10057]([c:10058]([c:10059]([c:10060]([c:10055]4-[c:10054]5[c:10049]3[c:10050]([c:10051]([c:10052]([c:10053]5[H:10109])[H:10108])[H:10107])[H:10106])[H:10113])[H:10112])[H:10111])[H:10110])[H:10105])([O-:10002])[O:10003]/[C:10030](=[N:10005]/[C:10031]6([C:10036]([C:10035]([C:10034]([C:10033]([C:10032]6([H:10082])[H:10083])([H:10084])[H:10085])([H:10086])[H:10087])([H:10088])[H:10089])([H:10090])[H:10091])[H:10081])/[N:10037]([H:10092])[C:10038]7([C:10043]([C:10042]([C:10041]([C:10040]([C:10039]7([H:10094])[H:10095])([H:10096])[H:10097])([H:10098])[H:10099])([H:10100])[H:10101])([H:10102])[H:10103])[H:10093])[H:10071])[H:10070].[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10005\tpi\t10030\t2; 10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@@](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C[C@H]([C@@](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > π_N=C > σ^*_C-O C[C@H]([C@@](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])[O:12]/[C:11](=[N:10]/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([N:10](C3CCCCC3)[C:11](=[O+:12][C@]([C@@H](C)NC(=O)OC4c5ccccc5-c6c4cccc6)(N[C@H](Cc7ccccc7)C(=O)OCc8ccc(cc8)OC)[O-])NC9CCCCC9)[O-])NC(=O)OC1c2ccccc2-c2c1cccc2.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;12=11;20,21=21
6366

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '82\tsigma\t9\t2; 8\tsigma\t81\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][c:21]1cccc([c:22]1[H:23])C[C@H](C(=O)OCc2ccc(cc2)OC)[NH2+][C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H-:23].[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH2+][C@H](Cc1ccc[c:21][c:22]1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21,22;22,23=23
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 25\tsigma\t47\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-N > σ^*_C-O [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@:22]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])[O:23]/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@@:22](=[NH+:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[O-])NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:23] 10=20;20,21=21,22;22,23=23
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '29\tsigma\t26\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_N-C C[C@H:21]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)[NH:20]C(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@@H-:21][C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4.c1ccc2c(c1)-c3ccccc3C2OC(=O)[NH:20][N:10](C4CCCCC4)C(=O)NC5CCCCC5 10=20;20,21=21
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '42\tpi\t41\t2; 33\tsigma\t99\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > π^*_C-C > σ^*_C-H [H:23][C:22]1([c:21]2[cH:20]cccc2-c3c1cccc3)OC(=O)N[C@H](C)[C@]([NH2+][C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H-:23].C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)O[C:22]5=[c:21]c(-c6c5cccc6)c=cc=[cH:20][N:10](C7CCCCC7)C(=O)NC8CCCCC8 10=20;20,21=21,22;22,23=23
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '35\tsigma\t34\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C:C C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7[c:21]5[cH:20]ccc7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5[c-:21]6[cH:20](cccc6-c7c5cccc7)[N:10](C8CCCCC8)C(=O)NC9CCCCC9 10=20;20,21=21
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '36\tpi\t35\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > π^*_C-C C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5[cH:21][cH:20]cc7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[cH-:21]=c1c(=cc=[cH:20][N:10](C2CCCCC2)C(=O)NC3CCCCC3)-c4ccccc4C1OC(=O)N[C@H](C)[C@]([NH2+][C@H](Cc5ccccc5)C(=O)OCc6ccc(cc6)OC)([O-])O/C(=N/C7CCCCC7)/NC8CCCCC8 10=20;20,21=21
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '34\tpi\t39\t2; 40\tpi\t45\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > π^*_C-C > π^*_C-C C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccc[cH:23][c:22]6-[c:21]7[c:20]5cccc7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[cH-:23]=cc=cc1[c:22]=[c:21]cccc[c:20](C1OC(=O)N[C@H](C)[C@]([NH2+][C@H](Cc2ccccc2)C(=O)OCc3ccc(cc3)OC)([O-])O/C(=N/C4CCCCC4)/NC5CCCCC5)[N:10](C6CCCCC6)C(=O)NC7CCCCC7 10=20;20,21=21,22;22,23=23
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '50\tsigma\t49\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C-N C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=[N:21]/[CH:20]3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])OC(=[N-:21])NC3CCCCC3)NC(=O)OC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N:10]([CH:20]2CCCCC2)C3CCCCC3 10=20;20,21=21
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '52\tsigma\t111\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20]1CCCC(C1)/N=C(\NC2CCCCC2)/O[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([NH2+][C@H](Cc6ccccc6)C(=O)OCc7ccc(cc7)OC)[O-].C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H-:21].C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCC[CH:20](C3)[N:10](C4CCCCC4)C(=O)NC5CCCCC5)/NC6CCCCC6)NC(=O)OC7c8ccccc8-c9c7cccc9 10=20;20,21=21
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '129\tsigma\t62\t2; 57\tsigma\t56\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-N [H:20][CH:21]1CCCC[CH:22]1[NH:23]/C(=N\C2CCCCC2)/O[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([NH2+][C@H](Cc6ccccc6)C(=O)OCc7ccc(cc7)OC)[O-].C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/[NH-:23])NC(=O)OC4c5ccccc5-c6c4cccc6.C1CC[CH:22]=[CH:21]C1 10=20;20,21=21,22;22,23=23
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '123\tsigma\t59\t2; 58\tsigma\t57\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[CH:23]([CH2:22]1)N/C(=N\C2CCCCC2)/O[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([NH2+][C@H](Cc6ccccc6)C(=O)OCc7ccc(cc7)OC)[O-].C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/N[CH-:23]CCC[CH:21]=[CH2:22])NC(=O)OC4c5ccccc5-c6c4cccc6 10=20;20,21=21,22;22,23=23
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '125\tsigma\t60\t2; 59\tsigma\t58\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC([CH2:23][CH2:22]1)N/C(=N\C2CCCCC2)/O[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([NH2+][C@H](Cc6ccccc6)C(=O)OCc7ccc(cc7)OC)[O-].C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC([CH2-:23])CC[CH:21]=[CH2:22])NC(=O)OC4c5ccccc5-c6c4cccc6 10=20;20,21=21,22;22,23=23
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '64\tsigma\t133\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20]1CCCC(C1)NC(=O)[N-:10]C2CCCCC2.C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>[H-:21].C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)[N:10]2[CH:20]3CCCC(C3)NC2=O 10=20;20,21=21
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '133\tsigma\t64\t2; 65\tsigma\t66\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[CH:23]([CH2:22]1)NC(=O)[N-:10]C2CCCCC2.C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>[H:20][N:10](C1CCCCC1)C(=O)N[CH-:23]CCC[CH:21]=[CH2:22].C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21,22;22,23=23
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '73\tsigma\t72\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C-C C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)NC(=O)[N-:10][CH:21]2CCCC[CH2:20]2>>C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CC[CH-:21][N:10]([CH2:20]C1)C(=O)NC2CCCCC2 10=20;20,21=21
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '75\tsigma\t148\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20]1CCC(CC1)[N-:10]C(=O)NC2CCCCC2.C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>[H-:21].C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)NC(=O)[N:10]2[CH:20]3CCC2CC3 10=20;20,21=21
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '99\tsigma\t33\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1(c2ccccc2-c3c1cccc3)OC(=O)N[C@H](C)[C@]([NH2+][C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)O[C-:21]5c6ccccc6-c7c5cccc7 10=20;20,21=21
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '133\tsigma\t64\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21]1CCCC(C1)NC(=O)[N-:10]C2CCCCC2.C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCC[CH-:21]C2.C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '135\tsigma\t65\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21]1CCCCC1NC(=O)[N-:10]C2CCCCC2.C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCC[CH-:21]2.C[C@H]([C@]([NH2+][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]([C@H]([CH2:11][c:10]1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][c:10]1ccccc1.C[C@H]([C@]([NH:21][C@H]([CH2+:11])C(=O)OCc1ccc(cc1)OC)([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t8\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_C:C > σ^*_H-N [H:20][NH+:21]([C@H](C[c:10]1cccc[cH:11]1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][c:10]1(cccc[cH+:11]1)C[C@H](C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('14\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=[O:10])OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][O+:10]=C([C@@H](Cc1ccccc1)[NH:21][C@@]([C@@H](C)NC(=O)OC2c3ccccc3-c4c2cccc4)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6)OCc7ccc(cc7)OC.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10=20;20,21=21
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('39\tpi\t34\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
π_C-C > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-[c:10]5[c:11]3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][c:10]-1cccc[c+:11]C(c2c1cccc2)OC(=O)N[C@H](C)[C@]([NH:21][C@H](Cc3ccccc3)C(=O)OCc4ccc(cc4)OC)([O-])O/C(=N/C5CCCCC5)/NC6CCCCC6.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('48\tsigma\t47\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_C-O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])[O:11]/[C:10](=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20]/[C:10](=N\C1CCCCC1)/NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])[O+:11])NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('48\tpi\t49\t2; 50\tsigma\t55\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_C-C > π_C=N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/[C:10](=[N:11]/[CH:12]6[CH2:13]CCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][C:10](NC1CCCCC1)([N:11]=[CH:12]CCCC[CH2+:13])O[C@@]([C@@H](C)NC(=O)OC2c3ccccc3-c4c2cccc4)([NH:21][C@H](Cc5ccccc5)C(=O)OCc6ccc(cc6)OC)[O-].C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;12,13=11,12;20,21=21
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('57\tsigma\t56\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_C-N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/[NH:11][CH:10]7CCCCC7.C1CCC(CC1)NC(=O)[N-]C2CCCCC2>>[H:20][CH:10]1CCCCC1.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/[NH+:11])NC(=O)OC4c5ccccc5-c6c4cccc6.C1CCC(CC1)NC(=O)[N-]C2CCCCC2 10,11=10,20;20,21=21
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('70\tsigma\t69\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_C-N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)[NH:11][C:10](=O)[N-]C2CCCCC2>>[H:20][C:10](=O)[N-]C1CCCCC1.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)[NH+:11] 10,11=10,20;20,21=21
6367

---

[H:83][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:82])[H:81])[C:6]([H:79])([H:80])[C@:4]([H:5])([C:13](=[O:14])[O:15][C:16]([H:86])([H:87])[c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:88])[H:89])[O:23][C:24]([H:92])([H:93])[H:94])[H:90])[H:91])[N+:1]([H:2])([H:78])[C@@:25]([C@@:26]([H:27])([C:28]([H:95])([H:96])[H:97])[N:29]([H:98])[C:30](=[O:31])[O:32][C:33]3([c:41]4[c:42]([c:43]([c:44]([c:45]([c:40]4-[c:39]5[c:34]3[c:35]([c:36]([c:37]([c:38]5[H:103])[H:102])[H:101])[H:100])[H:107])[H:106])[H:105])[H:104])[H:99])([O-:46])[O:47]/[C:48](=[N:49]/[C:50]6([C:55]([C:54]([C:53]([C:52]([C:51]6([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:108])/[N:56]([H:119])[C:57]7([C:62]([C:61]([C:60]([C:59]([C:58]7([H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])[H:120])[H:85])[H:84].[H:148][C:75]1([C:76]([C:77]([C:72]([C:73]([C:74]1([H:146])[H:147])([H:144])[H:145])([H:143])[N-:3][C:70](=[O:71])[N:69]([H:142])[C:66]2([C:67]([C:68]([C:63]([C:64]([C:65]2([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:140])[H:141])([H:138])[H:139])[H:137])([H:152])[H:153])([H:150])[H:151])[H:149]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('75\tsigma\t74\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])O/C(=N/C6CCCCC6)/NC7CCCCC7.C1CCC(CC1)NC(=O)[N-]C2CC[CH2:10][CH2:11]C2>>[H:20][CH2:10]CCC(C[CH2+:11])[N-]C(=O)NC1CCCCC1.C[C@H]([C@]([NH:21][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7 10,11=10,20;20,21=21
6367

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t61\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@H]([C@](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>[H-:21].COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)N[C@]3([C@@H]([CH2:20][O:10]3)NC(=O)OC4c5ccccc5-c6c4cccc6)O/C(=N/C7CCCCC7)/NC8CCCCC8 10=20;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '65\tsigma\t11\t2; 9\tsigma\t10\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](c1ccccc1)[C@:22]([H:23])(C(=O)OCc2ccc(cc2)OC)N[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-:10])O/C(=N/C6CCCCC6)/NC7CCCCC7>>[H-:23].[H:20][O:10][C@]([C@@H](C)NC(=O)OC1c2ccccc2-c3c1cccc3)(N[C@:22](=[CH:21]c4ccccc4)C(=O)OCc5ccc(cc5)OC)O/C(=N/C6CCCCC6)/NC7CCCCC7 10=20;20,21=21,22;22,23=23
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '65\tsigma\t11\t2; 12\tsigma\t13\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][CH:21]([c:22]1cccc[cH:23]1)[C@H](C(=O)OCc2ccc(cc2)OC)N[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-:10])O/C(=N/C6CCCCC6)/NC7CCCCC7>>[H:20][O:10][C@]([C@@H](C)NC(=O)OC1c2ccccc2-c3c1cccc3)(N[C@H]([CH:21]=[c:22]4[cH-:23]cccc4)C(=O)OCc5ccc(cc5)OC)O/C(=N/C6CCCCC6)/NC7CCCCC7 10=20;20,21=21,22;22,23=23
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '68\tsigma\t14\t2; 13\tsigma\t12\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)C[C@H](C(=O)OCc2ccc(cc2)OC)N[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-:10])O/C(=N/C6CCCCC6)/NC7CCCCC7>>[H:20][O:10][C@]([C@@H](C)NC(=O)OC1c2ccccc2-c3c1cccc3)(N[C@H](C[c-:23]4[cH]cc[c:21][cH:22]4)C(=O)OCc5ccc(cc5)OC)O/C(=N/C6CCCCC6)/NC7CCCCC7 10=20;20,21=21,22;22,23=23
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '70\tsigma\t16\t2; 15\tsigma\t14\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)C[C@H](C(=O)OCc2ccc(cc2)OC)N[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-:10])O/C(=N/C6CCCCC6)/NC7CCCCC7>>[H:20][O:10][C@]([C@@H](C)NC(=O)OC1c2ccccc2-c3c1cccc3)(N[C@H](Cc4c[cH-:23][cH:22][c:21]c4)C(=O)OCc5ccc(cc5)OC)O/C(=N/C6CCCCC6)/NC7CCCCC7 10=20;20,21=21,22;22,23=23
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tpi\t16\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > π^*_C-C C[C@H]([C@](N[C@H](Cc1c[cH:21][cH:20]cc1)C(=O)OCc2ccc(cc2)OC)([O-:10])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>[cH-:21]=cc1cc[cH:20][O:10][C@@](N[C@H](C1)C(=O)OCc2ccc(cc2)OC)([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)O/C(=N/C6CCCCC6)/NC7CCCCC7 10=20;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '38\tsigma\t37\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C-N C[C@H]([C@](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])O/C(=N/C3CCCCC3)/[NH:21][CH:20]4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O:10][CH:20]3CCCCC3)O/C(=N/C4CCCCC4)/[NH-:21])NC(=O)OC5c6ccccc6-c7c5cccc7 10=20;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '94\tsigma\t39\t2; 38\tsigma\t43\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[CH2:23][CH:22]1N/C(=N\C2CCCCC2)/O[C@@]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)(N[C@H](Cc6ccccc6)C(=O)OCc7ccc(cc7)OC)[O-:10]>>[H:20][O:10][C@]([C@@H](C)NC(=O)OC1c2ccccc2-c3c1cccc3)(N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)O/C(=N/C6CCCCC6)/N[CH:22]=[CH:21]CCC[CH2-:23] 10=20;20,21=21,22;22,23=23
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '52\tpi\t53\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > π^*_C-C C[C@H]([C@](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cc[cH:20][cH:21]7>>[cH-:21]=c-1c2cc[cH:20][O:10][C@]([C@H](NC(=O)OC2c3c1cccc3)C)(N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)O/C(=N/C6CCCCC6)/NC7CCCCC7 10=20;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '53\tsigma\t54\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@H]([C@](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-[c:21]7c5ccc[cH:20]7>>C[C@@H]1[C@@]([O:10][cH:20]2cccc3[c-:21]2-c4ccccc4C3OC(=O)N1)(N[C@H](Cc5ccccc5)C(=O)OCc6ccc(cc6)OC)O/C(=N/C7CCCCC7)/NC8CCCCC8 10=20;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '108\tsigma\t52\t2; 53\tsigma\t54\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc2[c:23]([cH:22]1)-c3ccccc3C2OC(=O)N[C@H](C)[C@](N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-:10])O/C(=N/C6CCCCC6)/NC7CCCCC7>>[H:20][O:10][C@]([C@@H](C)NC(=O)OC1[c]2cc[c:21][cH:22][c-:23]2-c3c1cccc3)(N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)O/C(=N/C6CCCCC6)/NC7CCCCC7 10=20;20,21=21,22;22,23=23
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '52\tpi\t53\t2; 54\tsigma\t55\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C C[C@H]([C@](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6cccc[c:23]6-[c:22]7c5cc[cH:20][cH:21]7>>[cH:21]=[c:22]c1cc[cH:20][O:10][C@]([C@H](NC(=O)OC1c2cccc[c-:23]2)C)(N[C@H](Cc3ccccc3)C(=O)OCc4ccc(cc4)OC)O/C(=N/C5CCCCC5)/NC6CCCCC6 10=20;20,21=21,22;22,23=23
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '58\tsigma\t57\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@H]([C@](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6[cH:21][cH:20]ccc6-c7c5cccc7>>C[C@@H]1[C@@]([O:10][cH:20]2[cH-:21]c3c(cc2)-c4ccccc4C3OC(=O)N1)(N[C@H](Cc5ccccc5)C(=O)OCc6ccc(cc6)OC)O/C(=N/C7CCCCC7)/NC8CCCCC8 10=20;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[C@H]([C@:20](N[C@H]([CH2:10][c:11]1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20]1([CH2:10][C@@H](N1)C(=O)OCc2ccc(cc2)OC)[O-])NC(=O)OC3c4ccccc4-c5c3cccc5.c1cc[c+:11]cc1.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t65\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](c1ccccc1)[C@H](C(=O)OCc2ccc(cc2)OC)N[C@@:20]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])[O:21]/C(=N/C6CCCCC6)/NC7CCCCC7>>[H+:11].C[C@H]([C@:20]1([CH:10]([C@@H](N1)C(=O)OCc2ccc(cc2)OC)c3ccccc3)[O-])NC(=O)OC4c5ccccc5-c6c4cccc6.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tpi\t13\t2; 12\tpi\t17\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-O C[C@H]([C@:20](N[C@H](C[c:12]1[cH:13]cc[cH:10][cH:11]1)C(=O)OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>[cH:11]=[c:12]C[C@H](C(=O)OCc1ccc(cc1)OC)N[C@:20]([cH:10]=cc=[cH+:13])([C@@H](C)NC(=O)OC2c3ccccc3-c4c2cccc4)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;12,13=11,12;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('15\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1cc[cH:10][cH:11]c1)C(=O)OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20]1([cH:10]2ccc(c[cH+:11]2)C[C@@H](N1)C(=O)OCc3ccc(cc3)OC)[O-])NC(=O)OC4c5ccccc5-c6c4cccc6.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('15\tpi\t16\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1c[cH:11][cH:10]cc1)C(=O)OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>[cH+:11]=cc1cc[cH:10][C@@:20](N[C@H](C1)C(=O)OCc2ccc(cc2)OC)([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('19\tpi\t18\t2; 20\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_O > π_O=C > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)[C:11](=[O:10])[O:12]Cc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20]1(N[C@@H]([C:11](=[O+:12]Cc2ccc(cc2)OC)[O:10]1)Cc3ccccc3)[O-])NC(=O)OC4c5ccccc5-c6c4cccc6.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;12=11;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('22\tsigma\t21\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)O[CH2:11][c:10]2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20]([c:10]1ccc(cc1)OC)(N[C@H](Cc2ccccc2)C(=O)O[CH2+:11])[O-])NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('31\tsigma\t81\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][C:10]1(CCCCC1)/N=C(\NC2CCCCC2)/[O:21][C@@:20]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)(N[C@H](Cc6ccccc6)C(=O)OCc7ccc(cc7)OC)[O-]>>[H+:11].C[C@H]([C@@:20]([C:10]1(CCCCC1)/N=C(\NC2CCCCC2)/[O-:21])(N[C@H](Cc3ccccc3)C(=O)OCc4ccc(cc4)OC)[O-])NC(=O)OC5c6ccccc6-c7c5cccc7 10,11=10,20;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('32\tsigma\t33\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCC[CH2:11][CH2:10]3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20]([CH2:10]C(CCC[CH2+:11])/N=C(\NC1CCCCC1)/[O-:21])(N[C@H](Cc2ccccc2)C(=O)OCc3ccc(cc3)OC)[O-])NC(=O)OC4c5ccccc5-c6c4cccc6 10,11=10,20;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('39\tsigma\t94\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10]1CCCCC1N/C(=N\C2CCCCC2)/[O:21][C@@:20]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)(N[C@H](Cc6ccccc6)C(=O)OCc7ccc(cc7)OC)[O-]>>[H+:11].C[C@H]([C@@:20]([CH:10]1CCCCC1N/C(=N\C2CCCCC2)/[O-:21])(N[C@H](Cc3ccccc3)C(=O)OCc4ccc(cc4)OC)[O-])NC(=O)OC5c6ccccc6-c7c5cccc7 10,11=10,20;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('41\tsigma\t40\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CC[CH2:10][CH2:11]C4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@@:20]([CH2:10]CCC(C[CH2+:11])N/C(=N\C1CCCCC1)/[O-:21])(N[C@H](Cc2ccccc2)C(=O)OCc3ccc(cc3)OC)[O-])NC(=O)OC4c5ccccc5-c6c4cccc6 10,11=10,20;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('46\tpi\t45\t2; 44\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_N-C > π_O=C > σ^*_C-O C[C@H:13]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)[NH:12][C:11](=[O:10])OC5c6ccccc6-c7c5cccc7>>C[C@@H+:13][C@@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])[O:10][C:11](=[NH:12])OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;12,13=11,12;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('46\tpi\t45\t2; 44\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
n_N > π_O=C > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)[NH:12][C:11](=[O:10])OC5c6ccccc6-c7c5cccc7>>C[C@@H]1[C@@:20]([O:10][C:11](=[NH+:12]1)OC2c3ccccc3-c4c2cccc4)(N[C@H](Cc5ccccc5)C(=O)OCc6ccc(cc6)OC)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;12=11;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('50\tsigma\t106\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][c:10]1cccc-2c1C(c3c2cccc3)OC(=O)N[C@H](C)[C@:20](N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-])[O:21]/C(=N/C6CCCCC6)/NC7CCCCC7>>[H+:11].C[C@@H]1[C@@:20]([c:10]2cccc-3c2C(c4c3cccc4)OC(=O)N1)(N[C@H](Cc5ccccc5)C(=O)OCc6ccc(cc6)OC)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('53\tpi\t52\t2; 51\tpi\t50\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5[cH:13][cH:12][cH:11][cH:10]7>>[cH:12]=[cH:11].[cH+:13]=c1c-2[cH:10][C@:20]([C@H](NC(=O)OC1c3c2cccc3)C)(N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;12,13=11,12;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('56\tsigma\t55\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5[c:10]6cccc[c:11]6-c7c5cccc7>>C[C@@H]1[C@@:20]([c:10]23cccc[c+:11]2-c4ccccc4C3OC(=O)N1)(N[C@H](Cc5ccccc5)C(=O)OCc6ccc(cc6)OC)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('68\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][c:11]1cccc(c1)C[C@H](C(=O)OCc2ccc(cc2)OC)N[C@@:20]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)([O-])[O:21]/C(=N/C6CCCCC6)/NC7CCCCC7>>[H:10][C@:20]([C@@H](C)NC(=O)OC1c2ccccc2-c3c1cccc3)(N[C@H](Cc4ccc[c+:11]c4)C(=O)OCc5ccc(cc5)OC)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('92\tsigma\t37\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_H-N > σ^*_C-O [H:10][N:11](C1CCCCC1)/C(=N\C2CCCCC2)/[O:21][C@@:20]([C@@H](C)NC(=O)OC3c4ccccc4-c5c3cccc5)(N[C@H](Cc6ccccc6)C(=O)OCc7ccc(cc7)OC)[O-]>>[H:10][C@:20]([C@@H](C)NC(=O)OC1c2ccccc2-c3c1cccc3)(N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)[O-].C1CCC(CC1)/N=C(\[N+:11]C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6370

---

[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('107\tsigma\t51\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][c:11]1ccc-2c(c1)C(c3c2cccc3)OC(=O)N[C@H](C)[C@:20](N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-])[O:21]/C(=N/C6CCCCC6)/NC7CCCCC7>>[H:10][C@:20]([C@@H](C)NC(=O)OC1c2ccccc2-c3c1c[c+:11]cc3)(N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)[O-].C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;20,21=21
6370

---

[H:10069][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10068])[H:10067])[C:10011]([H:10065])([H:10066])[C@:10009]([H:10010])([C:10018](=[O:10019])[O:10020][C:10021]([H:10072])([H:10073])[c:10022]2[c:10027]([c:10026]([c:10025]([c:10024]([c:10023]2[H:10074])[H:10075])[O:10028][C:10029]([H:10078])([H:10079])[H:10080])[H:10076])[H:10077])[N:10008]([H:10064])[C@@:10001]([C@@:10006]([H:10007])([C:10004]([H:10061])([H:10062])[H:10063])[N:10044]([H:10104])[C:10045](=[O:10046])[O:10047][C:10048]3([c:10056]4[c:10057]([c:10058]([c:10059]([c:10060]([c:10055]4-[c:10054]5[c:10049]3[c:10050]([c:10051]([c:10052]([c:10053]5[H:10109])[H:10108])[H:10107])[H:10106])[H:10113])[H:10112])[H:10111])[H:10110])[H:10105])([O-:10002])[O:10003]/[C:10030](=[N:10005]/[C:10031]6([C:10036]([C:10035]([C:10034]([C:10033]([C:10032]6([H:10082])[H:10083])([H:10084])[H:10085])([H:10086])[H:10087])([H:10088])[H:10089])([H:10090])[H:10091])[H:10081])/[N:10037]([H:10092])[C:10038]7([C:10043]([C:10042]([C:10041]([C:10040]([C:10039]7([H:10094])[H:10095])([H:10096])[H:10097])([H:10098])[H:10099])([H:10100])[H:10101])([H:10102])[H:10103])[H:10093])[H:10071])[H:10070].[H:69][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:68])[H:67])[C:11]([H:65])([H:66])[C@:9]([H:10])([C:18](=[O:19])[O:20][C:21]([H:72])([H:73])[c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:74])[H:75])[O:28][C:29]([H:78])([H:79])[H:80])[H:76])[H:77])[N:8]([H:64])[C@@:1]([C@@:6]([H:7])([C:4]([H:61])([H:62])[H:63])[N:44]([H:104])[C:45](=[O:46])[O:47][C:48]3([c:56]4[c:57]([c:58]([c:59]([c:60]([c:55]4-[c:54]5[c:49]3[c:50]([c:51]([c:52]([c:53]5[H:109])[H:108])[H:107])[H:106])[H:113])[H:112])[H:111])[H:110])[H:105])([O-:2])[O:3]/[C:30](=[N:5]/[C:31]6([C:36]([C:35]([C:34]([C:33]([C:32]6([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:81])/[N:37]([H:92])[C:38]7([C:43]([C:42]([C:41]([C:40]([C:39]7([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])[H:93])[H:71])[H:70]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10005\tpi\t10030\t2; 10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([C@](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-:10])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@:20](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OC3c4ccccc4-c5c3cccc5.C[C@H]([C@](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])O/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10=20;20,21=21
σ_O-C > π_N=C > σ^*_C-O C[C@H]([C@:13](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])[O:12]/[C:11](=[N:10]/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7.C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])[O:21]/C(=N/C3CCCCC3)/NC4CCCCC4)NC(=O)OC5c6ccccc6-c7c5cccc7>>C[C@H]([C@+:13](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[O-])NC(=O)OC3c4ccccc4-c5c3cccc5.C[C@H]([C@:20](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([N:10](C3CCCCC3)[C:11](=[O:12])NC4CCCCC4)[O-])NC(=O)OC5c6ccccc6-c7c5cccc7.C1CCC(CC1)N/C(=N\C2CCCCC2)/[O-:21] 10,11=10,20;12,13=11,12;20,21=21
6372

---

[H:6][C:2]([H:7])([H:8])[N:1]([H:9])[C:3]([H:10])([H:11])[H:12].[H:13][C:4]([H:14])([H:15])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('9\tsigma\t1\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C[NH:10]C.[CH3:20][I:21]>>C[NH+:10](C)[CH3:20].[I-:21] 10=20;20,21=21
σ_H-N > σ^*_C-I [H:10][N:11](C)C.[CH3:20][I:21]>>[H:10][CH3:20].C[N+:11]C.[I-:21] 10,11=10,20;20,21=21
6376

---

[H:6][C:2]([H:7])([H:8])[N:1]([H:9])[C:3]([H:10])([H:11])[H:12].[H:10013][C:10004]([H:10014])([H:10015])[I:10005].[H:13][C:4]([H:14])([H:15])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10005\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C[NH:10]C.CI.[CH3:20][I:21]>>C[NH+:10](C)[CH3:20].CI.[I-:21] 10=20;20,21=21
σ_C-I > σ^*_C-I CNC.[CH3:10][I:11].[CH3:20][I:21]>>[CH3:10][CH3:20].CNC.[I-:21].[I+:11] 10,11=10,20;20,21=21
6378

---

[H:3][C:2]([H:6])([H:7])[N:1]([H:8])[H:9].[H:10][C:4]([H:11])([H:12])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-I C[NH2:10].[CH3:20][I:21]>>C[NH2+:10][CH3:20].[I-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20][NH2:10].CI>>[H-:21].CI.[CH2:20]=[NH2+:10] 10=20;20,21=21
6384

---

[H:10007][C:10004]([H:10008])([H:10009])[N+:10001]([H:10002])([H:10006])[C:10005]([H:10010])([H:10011])[H:10012].[H:7][C:4]([H:8])([H:9])[N+:1]([H:2])([H:6])[C:5]([H:10])([H:11])[H:12].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)C.C[NH2+]C.[I-:10]>>[H:20][I:10].C[NH2+]C.C[NH:21]C 10=20;20,21=21
σ_N-H > σ^*_H-N [H:11][NH+:10](C)C.[H:20][NH+:21](C)C.[I-]>>[H+:11].[H:20][NH+:10](C)C.C[NH:21]C.[I-] 10,11=10,20;20,21=21
6388

---

[H:10007][C:10002]([H:10008])([H:10009])[N:10001]([C:10003]([H:10010])([H:10011])[H:10012])[C:10006]([H:10013])([H:10014])[H:10015].[H:7][C:2]([H:8])([H:9])[N:1]([C:3]([H:10])([H:11])[H:12])[C:6]([H:13])([H:14])[H:15].[H:16][C:4]([H:17])([H:18])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10010\tsigma\t10003\t2; 10001\tsigma\t10002\t2')
n_N > σ^*_C-I CN(C)C.C[N:10](C)C.[CH3:20][I:21]>>CN(C)C.C[N+:10](C)(C)[CH3:20].[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-C [H:20][CH2:21][N:22]([CH3:23])C.C[N:10](C)C.CI>>[H:20][N+:10](C)(C)C.[CH3-:23].C[N:22]=[CH2:21].CI 10=20;20,21=21,22;22,23=23
6395

---

[H:3][C:2]([H:6])([H:7])[N:1]([H:8])[H:9].[H:10][C:4]([H:11])([H:12])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsigma\t1\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C[NH2:10].[CH3:20][I:21]>>C[NH2+:10][CH3:20].[I-:21] 10=20;20,21=21
σ_H-N > σ^*_C-I [H:10][NH:11]C.[CH3:20][I:21]>>[H:10][CH3:20].C[NH+:11].[I-:21] 10,11=10,20;20,21=21
6402

---

[H:10003][C:10002]([H:10006])([H:10007])[N:10001]([H:10008])[H:10009].[H:3][C:2]([H:6])([H:7])[N:1]([H:8])[H:9].[H:10][C:4]([H:11])([H:12])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10003\tsigma\t10002\t2; 10001\tsigma\t10008\t2')
n_N > σ^*_C-I CN.C[NH2:10].[CH3:20][I:21]>>CN.C[NH2+:10][CH3:20].[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-H [H:20][CH2:21][NH:22][H:23].C[NH2:10].CI>>[H-:23].[H:20][NH2+:10]C.CI.[CH2:21]=[NH:22] 10=20;20,21=21,22;22,23=23
6403

---

[H:7][C:4]([H:8])([H:9])[N+:1]([H:2])([H:6])[C:5]([H:10])([H:11])[H:12].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t7\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)C.[I-:10]>>[H:20][I:10].C[NH:21]C 10=20;20,21=21
σ_C-H > σ^*_H-N [H:11][CH2:10][NH+:21]([H:20])C.[I-]>>[H+:11].[H:20][CH2:10][NH:21]C.[I-] 10,11=10,20;20,21=21
6405

---

[H:7][C:4]([H:8])([H:9])[N+:1]([H:2])([C:5]([H:10])([H:11])[H:12])[C:6]([H:13])([H:14])[H:15].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)C.[I-:10]>>[H:20][I:10].C[N:21](C)C 10=20;20,21=21
n_I > σ^*_C-N [CH3:20][NH+:21](C)C.[I-:10]>>C[NH:21]C.[CH3:20][I:10] 10=20;20,21=21
6410

---

[H:10007][C:10004]([H:10008])([H:10009])[N+:10001]([H:10002])([C:10005]([H:10010])([H:10011])[H:10012])[C:10006]([H:10013])([H:10014])[H:10015].[H:7][C:4]([H:8])([H:9])[N+:1]([H:2])([C:5]([H:10])([H:11])[H:12])[C:6]([H:13])([H:14])[H:15].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10004\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)C.C[NH+](C)C.[I-:10]>>[H:20][I:10].C[NH+](C)C.C[N:21](C)C 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][N+:21](C)(C)C.[CH3:11][NH+:10](C)C.[I-]>>[H:20][NH+:10](C)C.[CH3+:11].C[N:21](C)C.[I-] 10,11=10,20;20,21=21
6411

---

[H:14][c:2]1[c:9]([c:8]([c:7]([c:6]([c:3]1[H:15])[H:16])[C:10]([H:19])([H:20])[N:1]([H:21])[H:22])[H:17])[H:18].[H:11][C:4]([H:12])([H:13])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_N > σ^*_C-I [CH3:20][I:21].c1ccc(cc1)C[NH2:10]>>[CH3:20][NH2+:10]Cc1ccccc1.[I-:21] 10=20;20,21=21
n_N > σ^*_C:C CI.c1cc[c:21]([cH:20]c1)C[NH2:10]>>CI.c1cc[c-:21]2[cH:20](c1)[NH2+:10]C2 10=20;20,21=21
6415

---

[H:14][c:2]1[c:9]([c:8]([c:7]([c:6]([c:3]1[H:15])[H:16])[C:10]([H:19])([H:20])[N:1]([H:21])[H:22])[H:17])[H:18].[H:11][C:4]([H:12])([H:13])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '15\tsigma\t3\t2; 6\tsigma\t7\t2')
n_N > σ^*_C-I [CH3:20][I:21].c1ccc(cc1)C[NH2:10]>>[CH3:20][NH2+:10]Cc1ccccc1.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)C[NH2:10].CI>>[H:20][NH2+:10]C[c-:23]1[cH]cc[c:21][cH:22]1.CI 10=20;20,21=21,22;22,23=23
6415

---

[H:14][c:2]1[c:9]([c:8]([c:7]([c:6]([c:3]1[H:15])[H:16])[C:10]([H:19])([H:20])[N:1]([H:21])[H:22])[H:17])[H:18].[H:11][C:4]([H:12])([H:13])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t7\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I [CH3:20][I:21].c1ccc(cc1)C[NH2:10]>>[CH3:20][NH2+:10]Cc1ccccc1.[I-:21] 10=20;20,21=21
σ_C:C > σ^*_C-I [CH3:20][I:21].c1cc[c:11]([cH:10]c1)CN>>[CH3:20][cH:10]1cccc[c+:11]1CN.[I-:21] 10,11=10,20;20,21=21
6415

---

[H:14][c:2]1[c:9]([c:8]([c:7]([c:6]([c:3]1[H:15])[H:16])[C:10]([H:19])([H:20])[N:1]([H:21])[H:22])[H:17])[H:18].[H:11][C:4]([H:12])([H:13])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t10\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I [CH3:20][I:21].c1ccc(cc1)C[NH2:10]>>[CH3:20][NH2+:10]Cc1ccccc1.[I-:21] 10=20;20,21=21
σ_C-C > σ^*_C-I [CH3:20][I:21].c1cc[c:10](cc1)[CH2:11]N>>[CH3:20][c:10]1ccccc1.[CH2+:11]N.[I-:21] 10,11=10,20;20,21=21
6415

---

[H:14][c:2]1[c:9]([c:8]([c:7]([c:6]([c:3]1[H:15])[H:16])[C:10]([H:19])([H:20])[N:1]([H:21])[H:22])[H:17])[H:18].[H:11][C:4]([H:12])([H:13])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tpi\t9\t2; 8\tpi\t7\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I [CH3:20][I:21].c1ccc(cc1)C[NH2:10]>>[CH3:20][NH2+:10]Cc1ccccc1.[I-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-I [CH3:20][I:21].[cH:10]1[cH:11][cH:12][c:13](cc1)CN>>[cH:11]=[cH:12].[CH3:20][cH:10]=cc=[c+:13]CN.[I-:21] 10,11=10,20;12,13=11,12;20,21=21
6415

---

[H:14][c:2]1[c:9]([c:8]([c:7]([c:6]([c:3]1[H:15])[H:16])[C:10]([H:19])([H:20])[N:1]([H:21])[H:22])[H:17])[H:18].[H:10011][C:10004]([H:10012])([H:10013])[I:10005].[H:11][C:4]([H:12])([H:13])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CI.[CH3:20][I:21].c1ccc(cc1)C[NH2:10]>>[CH3:20][NH2+:10]Cc1ccccc1.CI.[I-:21] 10=20;20,21=21
n_I > σ^*_C-I C[I:10].[CH3:20][I:21].c1ccc(cc1)CN>>C[I+:10][CH3:20].c1ccc(cc1)CN.[I-:21] 10=20;20,21=21
6417

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C:5]([H:16])([H:17])[N+:1]([H:2])([H:12])[C:4]([H:13])([H:14])[H:15])[H:22])[H:21].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)Cc1ccccc1.[I-:10]>>[H:20][I:10].C[NH:21]Cc1ccccc1 10=20;20,21=21
n_I > σ^*_C:C C[NH2+]C[c:20]1cccc[cH:21]1.[I-:10]>>C[NH2+]C[c:20]1([cH-:21]cccc1)[I:10] 10=20;20,21=21
6418

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C:5]([H:16])([H:17])[N+:1]([H:2])([H:12])[C:4]([H:13])([H:14])[H:15])[H:22])[H:21].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tsigma\t7\t2; 8\tsigma\t9\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)Cc1ccccc1.[I-:10]>>[H:20][I:10].C[NH:21]Cc1ccccc1 10=20;20,21=21
n_I > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1C[NH2+]C.[I-:10]>>[H:20][I:10].C[NH2+]Cc1c[cH][cH-:23][cH:22][c:21]1 10=20;20,21=21,22;22,23=23
6418

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C:5]([H:16])([H:17])[N+:1]([H:2])([H:12])[C:4]([H:13])([H:14])[H:15])[H:22])[H:21].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t6\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)Cc1ccccc1.[I-:10]>>[H:20][I:10].C[NH:21]Cc1ccccc1 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21](C)[CH2:10][c:11]1ccccc1.[I-]>>[H:20][CH2:10][NH:21]C.c1cc[c+:11]cc1.[I-] 10,11=10,20;20,21=21
6418

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C:5]([H:16])([H:17])[N+:1]([H:2])([H:12])[C:4]([H:13])([H:14])[H:15])[H:22])[H:21].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('20\tsigma\t9\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)Cc1ccccc1.[I-:10]>>[H:20][I:10].C[NH:21]Cc1ccccc1 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][c:11]1ccc(cc1)C[NH+:21]([H:20])C.[I-]>>[H:10][H:20].C[NH:21]Cc1cc[c+:11]cc1.[I-] 10,11=10,20;20,21=21
6418

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C:3]([H:16])([H:17])[N:1]([H:15])[C:2]([H:12])([H:13])[H:14])[H:22])[H:21].[H:23][C:4]([H:24])([H:25])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_N > σ^*_C-I C[NH:10]Cc1ccccc1.[CH3:20][I:21]>>C[NH+:10]([CH3:20])Cc1ccccc1.[I-:21] 10=20;20,21=21
n_N > σ^*_C-C C[NH:10][CH2:21][c:20]1ccccc1.CI>>C[NH+:10]([CH2-:21])[c:20]1ccccc1.CI 10=20;20,21=21
6420

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C:3]([H:16])([H:17])[N:1]([H:15])[C:2]([H:12])([H:13])[H:14])[H:22])[H:21].[H:23][C:4]([H:24])([H:25])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_N > σ^*_C-I C[NH:10]Cc1ccccc1.[CH3:20][I:21]>>C[NH+:10]([CH3:20])Cc1ccccc1.[I-:21] 10=20;20,21=21
n_N > σ^*_C:C C[NH:10]Cc1[cH:20][cH:21]ccc1.CI>>C[NH+:10]1Cc2[cH:20]1[cH-:21]ccc2.CI 10=20;20,21=21
6420

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C:3]([H:16])([H:17])[N:1]([H:15])[C:2]([H:12])([H:13])[H:14])[H:22])[H:21].[H:23][C:4]([H:24])([H:25])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('11\tpi\t6\t2; 3\tsigma\t1\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C[NH:10]Cc1ccccc1.[CH3:20][I:21]>>C[NH+:10]([CH3:20])Cc1ccccc1.[I-:21] 10=20;20,21=21
σ_C-N > π_C-C > σ^*_C-I C[NH:13][CH2:12][c:11]1[cH:10]cccc1.[CH3:20][I:21]>>[CH3:20][cH:10]=cc=cc=[c:11]=[CH2:12].C[NH+:13].[I-:21] 10,11=10,20;12,13=11,12;20,21=21
6420

---

[H:23][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:22])[H:21])[C:6]([H:19])([H:20])[N+:1]([H:2])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18])[H:25])[H:24].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '19\tsigma\t6\t2; 7\tpi\t12\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)Cc1ccccc1.[I-:10]>>[H:20][I:10].C[N:21](C)Cc1ccccc1 10=20;20,21=21
n_I > σ^*_H-C > π^*_C-C [H:20][CH:21]([c:22]1[cH:23]cccc1)[NH+](C)C.[I-:10]>>[H:20][I:10].[cH-:23]=cc=cc=[c:22]=[CH:21][NH+](C)C 10=20;20,21=21,22;22,23=23
6423

---

[H:23][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:22])[H:21])[C:6]([H:19])([H:20])[N+:1]([H:2])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18])[H:25])[H:24].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '24\tsigma\t11\t2; 10\tsigma\t9\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)Cc1ccccc1.[I-:10]>>[H:20][I:10].C[N:21](C)Cc1ccccc1 10=20;20,21=21
n_I > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)C[NH+](C)C.[I-:10]>>[H:20][I:10].C[NH+](C)Cc1c[cH-:23][cH:22][c:21]c1 10=20;20,21=21,22;22,23=23
6423

---

[H:23][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:22])[H:21])[C:6]([H:19])([H:20])[N+:1]([H:2])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18])[H:25])[H:24].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '23\tsigma\t10\t2; 11\tsigma\t12\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)Cc1ccccc1.[I-:10]>>[H:20][I:10].C[N:21](C)Cc1ccccc1 10=20;20,21=21
n_I > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)C[NH+](C)C.[I-:10]>>[H:20][I:10].C[NH+](C)C[c]1[cH-:23][cH:22][c:21]cc1 10=20;20,21=21,22;22,23=23
6423

---

[H:23][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:22])[H:21])[C:6]([H:19])([H:20])[N:1]([C:2]([H:13])([H:14])[H:15])[C:3]([H:16])([H:17])[H:18])[H:25])[H:24].[H:26][C:4]([H:27])([H:28])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_N > σ^*_C-I C[N:10](C)Cc1ccccc1.[CH3:20][I:21]>>C[N+:10](C)([CH3:20])Cc1ccccc1.[I-:21] 10=20;20,21=21
n_N > σ^*_C-C C[N:10](C)[CH2:20][c:21]1ccccc1.CI>>C[N+:10](=[CH2:20])C.CI.c1cc[c-:21]cc1 10=20;20,21=21
6425

---

[H:23][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:22])[H:21])[C:6]([H:19])([H:20])[N:1]([C:2]([H:13])([H:14])[H:15])[C:3]([H:16])([H:17])[H:18])[H:25])[H:24].[H:26][C:4]([H:27])([H:28])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('9\tpi\t8\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C[N:10](C)Cc1ccccc1.[CH3:20][I:21]>>C[N+:10](C)([CH3:20])Cc1ccccc1.[I-:21] 10=20;20,21=21
π_C-C > σ^*_C-I CN(C)Cc1ccc[cH:10][cH:11]1.[CH3:20][I:21]>>[cH+:11]=c(c=cc=[cH:10][CH3:20])CN(C)C.[I-:21] 10,11=10,20;20,21=21
6425

---

[H:23][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:22])[H:21])[C:6]([H:19])([H:20])[N:1]([C:2]([H:13])([H:14])[H:15])[C:3]([H:16])([H:17])[H:18])[H:25])[H:24].[H:26][C:4]([H:27])([H:28])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('12\tsigma\t11\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C[N:10](C)Cc1ccccc1.[CH3:20][I:21]>>C[N+:10](C)([CH3:20])Cc1ccccc1.[I-:21] 10=20;20,21=21
σ_C:C > σ^*_C-I CN(C)Cc1[cH:10][cH:11]ccc1.[CH3:20][I:21]>>[CH3:20][cH:10]1[cH+:11]cccc1CN(C)C.[I-:21] 10,11=10,20;20,21=21
6425

---

[H:23][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:22])[H:21])[C:6]([H:19])([H:20])[N:1]([C:2]([H:13])([H:14])[H:15])[C:3]([H:16])([H:17])[H:18])[H:25])[H:24].[H:26][C:4]([H:27])([H:28])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('23\tsigma\t10\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C[N:10](C)Cc1ccccc1.[CH3:20][I:21]>>C[N+:10](C)([CH3:20])Cc1ccccc1.[I-:21] 10=20;20,21=21
σ_H-C > σ^*_C-I [H:10][c:11]1ccc(cc1)CN(C)C.[CH3:20][I:21]>>[H:10][CH3:20].CN(C)Cc1cc[c+:11]cc1.[I-:21] 10,11=10,20;20,21=21
6425

---

[H:13][c:2]1[c:9]([c:8]([c:7]([c:6]([c:3]1[H:14])[H:15])[N:1]([H:18])[H:19])[H:16])[H:17].[H:10][C:4]([H:11])([H:12])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t3\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I [CH3:20][I:21].c1ccc(cc1)[NH2:10]>>[CH3:20][NH2+:10]c1ccccc1.[I-:21] 10=20;20,21=21
σ_C:C > σ^*_C-I [CH3:20][I:21].[cH:10]1ccc(c[cH:11]1)N>>[CH3:20][cH:10]1ccc(c[cH+:11]1)N.[I-:21] 10,11=10,20;20,21=21
6428

---

[H:13][c:2]1[c:9]([c:8]([c:7]([c:6]([c:3]1[H:14])[H:15])[N:1]([H:18])[H:19])[H:16])[H:17].[H:10][C:4]([H:11])([H:12])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t7\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I [CH3:20][I:21].c1ccc(cc1)[NH2:10]>>[CH3:20][NH2+:10]c1ccccc1.[I-:21] 10=20;20,21=21
σ_C:C > σ^*_C-I [CH3:20][I:21].c1cc[c:11]([cH:10]c1)N>>[CH3:20][cH:10]1cccc[c+:11]1N.[I-:21] 10,11=10,20;20,21=21
6428

---

[H:13][c:2]1[c:9]([c:8]([c:7]([c:6]([c:3]1[H:14])[H:15])[N:1]([H:18])[H:19])[H:16])[H:17].[H:10][C:4]([H:11])([H:12])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tpi\t7\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I [CH3:20][I:21].c1ccc(cc1)[NH2:10]>>[CH3:20][NH2+:10]c1ccccc1.[I-:21] 10=20;20,21=21
π_C-C > σ^*_C-I [CH3:20][I:21].c1c[cH:10][c:11](cc1)N>>[CH3:20][cH:10]=cc=cc=[c+:11]N.[I-:21] 10,11=10,20;20,21=21
6428

---

[H:17][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:16])[H:15])[N+:1]([H:2])([H:11])[C:4]([H:12])([H:13])[H:14])[H:19])[H:18].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tpi\t5\t2; 1\tsigma\t2\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)c1ccccc1.[I-:10]>>[H:20][I:10].C[NH:21]c1ccccc1 10=20;20,21=21
n_I > π^*_C-C > σ^*_N-H [H:23][NH+:22](C)[c:21]1[cH:20]cccc1.[I-:10]>>[H-:23].C[NH+:22]=[c:21]=cc=cc=[cH:20][I:10] 10=20;20,21=21,22;22,23=23
6431

---

[H:17][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:16])[H:15])[N+:1]([H:2])([H:11])[C:4]([H:12])([H:13])[H:14])[H:19])[H:18].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 5\tsigma\t6\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)c1ccccc1.[I-:10]>>[H:20][I:10].C[NH:21]c1ccccc1 10=20;20,21=21
n_I > σ^*_H-N > σ^*_C:C [H:20][NH+:21](C)[c:22]1cccc[cH:23]1.[I-:10]>>[H:20][I:10].C[NH+:21]=[c:22]1[cH-:23]cccc1 10=20;20,21=21,22;22,23=23
6431

---

[H:17][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:16])[H:15])[N+:1]([H:2])([H:11])[C:4]([H:12])([H:13])[H:14])[H:19])[H:18].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)c1ccccc1.[I-:10]>>[H:20][I:10].C[NH:21]c1ccccc1 10=20;20,21=21
n_I > σ^*_C:C C[NH2+][c:21]1cccc[cH:20]1.[I-:10]>>C[NH2+][c-:21]1cccc[cH:20]1[I:10] 10=20;20,21=21
6431

---

[H:17][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:16])[H:15])[N+:1]([H:2])([H:11])[C:4]([H:12])([H:13])[H:14])[H:19])[H:18].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tsigma\t9\t2; 8\tsigma\t7\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)c1ccccc1.[I-:10]>>[H:20][I:10].C[NH:21]c1ccccc1 10=20;20,21=21
n_I > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)[NH2+]C.[I-:10]>>[H:20][I:10].C[NH2+]c1c[cH-:23][cH:22][c:21]c1 10=20;20,21=21,22;22,23=23
6431

---

[H:17][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:16])[H:15])[N+:1]([H:2])([H:11])[C:4]([H:12])([H:13])[H:14])[H:19])[H:18].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('15\tsigma\t6\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)c1ccccc1.[I-:10]>>[H:20][I:10].C[NH:21]c1ccccc1 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][c:11]1ccccc1[NH+:21]([H:20])C.[I-]>>[H:10][H:20].C[NH:21]c1cccc[c+:11]1.[I-] 10,11=10,20;20,21=21
6431

---

[H:10017][c:10008]1[c:10009]([c:10010]([c:10005]([c:10006]([c:10007]1[H:10016])[H:10015])[N+:10001]([H:10002])([H:10011])[C:10004]([H:10012])([H:10013])[H:10014])[H:10019])[H:10018].[H:17][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:16])[H:15])[N+:1]([H:2])([H:11])[C:4]([H:12])([H:13])[H:14])[H:19])[H:18].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10005\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)c1ccccc1.C[NH2+]c1ccccc1.[I-:10]>>[H:20][I:10].C[NH2+]c1ccccc1.C[NH:21]c1ccccc1 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH+:21](C)c1ccccc1.C[NH2+:10][c:11]1ccccc1.[I-]>>[H:20][NH2+:10]C.C[NH:21]c1ccccc1.c1cc[c+:11]cc1.[I-] 10,11=10,20;20,21=21
6432

---

[H:17][c:8]1[c:9]([c:10]([c:3]([c:6]([c:7]1[H:16])[H:15])[N:1]([H:14])[C:2]([H:11])([H:12])[H:13])[H:19])[H:18].[H:20][C:4]([H:21])([H:22])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t20\t2')
n_N > σ^*_C-I C[NH:10]c1ccccc1.[CH3:20][I:21]>>C[NH+:10]([CH3:20])c1ccccc1.[I-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20]I.C[NH:10]c1ccccc1>>[H-:21].C[NH+:10]([CH2:20]I)c1ccccc1 10=20;20,21=21
6433

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[N+:1]([H:2])([C:4]([H:12])([H:13])[H:14])[C:5]([H:15])([H:16])[H:17])[H:22])[H:21].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 6\tpi\t11\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)c1ccccc1.[I-:10]>>[H:20][I:10].C[N:21](C)c1ccccc1 10=20;20,21=21
n_I > σ^*_H-N > π^*_C-C [H:20][N+:21](C)(C)[c:22]1[cH:23]cccc1.[I-:10]>>[H:20][I:10].[cH-:23]=cc=cc=[c:22]=[N+:21](C)C 10=20;20,21=21,22;22,23=23
6436

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[N+:1]([H:2])([C:4]([H:12])([H:13])[H:14])[C:5]([H:15])([H:16])[H:17])[H:22])[H:21].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)c1ccccc1.[I-:10]>>[H:20][I:10].C[N:21](C)c1ccccc1 10=20;20,21=21
n_I > σ^*_C:C C[NH+](C)[c:20]1cccc[cH:21]1.[I-:10]>>C[NH+](C)[c:20]1([cH-:21]cccc1)[I:10] 10=20;20,21=21
6436

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[N+:1]([H:2])([C:4]([H:12])([H:13])[H:14])[C:5]([H:15])([H:16])[H:17])[H:22])[H:21].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tpi\t6\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)c1ccccc1.[I-:10]>>[H:20][I:10].C[N:21](C)c1ccccc1 10=20;20,21=21
n_I > π^*_C-C C[NH+](C)[c:21]1[cH:20]cccc1.[I-:10]>>C[NH+](C)[c-:21]=cc=cc=[cH:20][I:10] 10=20;20,21=21
6436

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[N+:1]([H:2])([C:4]([H:12])([H:13])[H:14])[C:5]([H:15])([H:16])[H:17])[H:22])[H:21].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t6\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)c1ccccc1.[I-:10]>>[H:20][I:10].C[N:21](C)c1ccccc1 10=20;20,21=21
σ_C:C > σ^*_H-N [H:20][N+:21](C)(C)[c:11]1cccc[cH:10]1.[I-]>>[H:20][cH:10]1cccc[c+:11]1[N:21](C)C.[I-] 10,11=10,20;20,21=21
6436

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[N+:1]([H:2])([C:4]([H:12])([H:13])[H:14])[C:5]([H:15])([H:16])[H:17])[H:22])[H:21].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t10\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)c1ccccc1.[I-:10]>>[H:20][I:10].C[N:21](C)c1ccccc1 10=20;20,21=21
σ_C:C > σ^*_H-N [H:20][N+:21](C)(C)c1[cH:10][cH:11]ccc1.[I-]>>[H:20][cH:10]1[cH+:11]cccc1[N:21](C)C.[I-] 10,11=10,20;20,21=21
6436

---

[H:10020][c:10009]1[c:10010]([c:10011]([c:10006]([c:10007]([c:10008]1[H:10019])[H:10018])[N+:10001]([H:10002])([C:10004]([H:10012])([H:10013])[H:10014])[C:10005]([H:10015])([H:10016])[H:10017])[H:10022])[H:10021].[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[N+:1]([H:2])([C:4]([H:12])([H:13])[H:14])[C:5]([H:15])([H:16])[H:17])[H:22])[H:21].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10004\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)c1ccccc1.C[NH+](C)c1ccccc1.[I-:10]>>[H:20][I:10].C[NH+](C)c1ccccc1.C[N:21](C)c1ccccc1 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][N+:21](C)(C)c1ccccc1.[CH3:11][NH+:10](C)c1ccccc1.[I-]>>[H:20][NH+:10](C)c1ccccc1.[CH3+:11].C[N:21](C)c1ccccc1.[I-] 10,11=10,20;20,21=21
6437

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[N:1]([C:2]([H:12])([H:13])[H:14])[C:3]([H:15])([H:16])[H:17])[H:22])[H:21].[H:23][C:4]([H:24])([H:25])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '18\tsigma\t7\t2; 6\tpi\t11\t2')
n_N > σ^*_C-I C[N:10](C)c1ccccc1.[CH3:20][I:21]>>C[N+:10](C)([CH3:20])c1ccccc1.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[cH:23][c:22]1[N:10](C)C.CI>>[H:20][N+:10](C)(C)[c:22]=[c:21]c=cc=[cH-:23].CI 10=20;20,21=21,22;22,23=23
6438

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[N:1]([C:2]([H:12])([H:13])[H:14])[C:3]([H:15])([H:16])[H:17])[H:22])[H:21].[H:23][C:4]([H:24])([H:25])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t23\t2')
n_N > σ^*_C-I C[N:10](C)c1ccccc1.[CH3:20][I:21]>>C[N+:10](C)([CH3:20])c1ccccc1.[I-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20]I.C[N:10](C)c1ccccc1>>[H-:21].C[N+:10](C)([CH2:20]I)c1ccccc1 10=20;20,21=21
6438

---

[H:6][C:2]([H:7])([H:8])[C:3]([H:9])([H:10])[N:1]([H:11])[H:12].[H:13][C:4]([H:14])([H:15])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t9\t2')
n_N > σ^*_C-I CC[NH2:10].[CH3:20][I:21]>>CC[NH2+:10][CH3:20].[I-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20](C)[NH2:10].CI>>[H-:21].C[CH:20]=[NH2+:10].CI 10=20;20,21=21
6441

---

[H:6][C:2]([H:7])([H:8])[C:3]([H:9])([H:10])[N:1]([H:11])[H:12].[H:13][C:4]([H:14])([H:15])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t6\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CC[NH2:10].[CH3:20][I:21]>>CC[NH2+:10][CH3:20].[I-:21] 10=20;20,21=21
σ_C-H > σ^*_C-I [H:11][CH2:10]CN.[CH3:20][I:21]>>[H+:11].[CH3:20][CH2:10]CN.[I-:21] 10,11=10,20;20,21=21
6441

---

[H:6][C:2]([H:7])([H:8])[C:3]([H:9])([H:10])[N:1]([H:11])[H:12].[H:10013][C:10004]([H:10014])([H:10015])[I:10005].[H:13][C:4]([H:14])([H:15])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10005\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CC[NH2:10].CI.[CH3:20][I:21]>>CC[NH2+:10][CH3:20].CI.[I-:21] 10=20;20,21=21
σ_C-I > σ^*_C-I CCN.[CH3:10][I:11].[CH3:20][I:21]>>[CH3:10][CH3:20].CCN.[I-:21].[I+:11] 10,11=10,20;20,21=21
6443

---

[H:13][C:6]([H:14])([H:15])[C:5]([H:11])([H:12])[N+:1]([H:2])([H:7])[C:4]([H:8])([H:9])[H:10].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t8\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)CC.[I-:10]>>[H:20][I:10].CC[NH:21]C 10=20;20,21=21
n_I > σ^*_C-H [H:21][CH2:20][NH2+]CC.[I-:10]>>[H-:21].CC[NH2+][CH2:20][I:10] 10=20;20,21=21
6444

---

[H:13][C:6]([H:14])([H:15])[C:5]([H:11])([H:12])[N+:1]([H:2])([H:7])[C:4]([H:8])([H:9])[H:10].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t6\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)CC.[I-:10]>>[H:20][I:10].CC[NH:21]C 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21](C)[CH2:10][CH3:11].[I-]>>[H:20][CH2:10][NH:21]C.[CH3+:11].[I-] 10,11=10,20;20,21=21
6444

---

[H:10013][C:10006]([H:10014])([H:10015])[C:10005]([H:10011])([H:10012])[N+:10001]([H:10002])([H:10007])[C:10004]([H:10008])([H:10009])[H:10010].[H:13][C:6]([H:14])([H:15])[C:5]([H:11])([H:12])[N+:1]([H:2])([H:7])[C:4]([H:8])([H:9])[H:10].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10005\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)CC.CC[NH2+]C.[I-:10]>>[H:20][I:10].CC[NH2+]C.CC[NH:21]C 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH+:21](C)CC.C[CH2:11][NH2+:10]C.[I-]>>[H:20][NH2+:10]C.C[CH2+:11].CC[NH:21]C.[I-] 10,11=10,20;20,21=21
6445

---

[H:7][C:2]([H:8])([H:9])[C:3]([H:10])([H:11])[N:1]([H:12])[C:6]([H:13])([H:14])[H:15].[H:16][C:4]([H:17])([H:18])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('13\tsigma\t6\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CC[NH:10]C.[CH3:20][I:21]>>CC[NH+:10](C)[CH3:20].[I-:21] 10=20;20,21=21
σ_H-C > σ^*_C-I [H:10][CH2:11]NCC.[CH3:20][I:21]>>[H:10][CH3:20].CCN[CH2+:11].[I-:21] 10,11=10,20;20,21=21
6446

---

[H:16][C:7]([H:17])([H:18])[C:6]([H:14])([H:15])[N+:1]([H:2])([C:4]([H:8])([H:9])[H:10])[C:5]([H:11])([H:12])[H:13].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)CC.[I-:10]>>[H:20][I:10].CC[N:21](C)C 10=20;20,21=21
n_I > σ^*_C-C [CH3:21][CH2:20][NH+](C)C.[I-:10]>>[CH3-:21].C[NH+](C)[CH2:20][I:10] 10=20;20,21=21
6449

---

[H:8][C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[N:1]([C:6]([H:13])([H:14])[H:15])[C:7]([H:16])([H:17])[H:18].[H:19][C:4]([H:20])([H:21])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t2\t2')
n_N > σ^*_C-I CC[N:10](C)C.[CH3:20][I:21]>>CC[N+:10](C)(C)[CH3:20].[I-:21] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH2:21]C[N:10](C)C.CI>>[H:20][N+:10](C)(C)C[CH2-:21].CI 10=20;20,21=21
6451

---

[H:10008][C:10002]([H:10009])([H:10010])[C:10003]([H:10011])([H:10012])[N:10001]([H:10013])[C:10006]([H:10014])([H:10015])[C:10007]([H:10016])([H:10017])[H:10018].[H:8][C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[N:1]([H:13])[C:6]([H:14])([H:15])[C:7]([H:16])([H:17])[H:18].[H:19][C:4]([H:20])([H:21])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10014\tsigma\t10006\t2; 10001\tsigma\t10003\t2')
n_N > σ^*_C-I CCNCC.CC[NH:10]CC.[CH3:20][I:21]>>CCNCC.CC[NH+:10]([CH3:20])CC.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-C [H:20][CH:21](C)[NH:22][CH2:23]C.CC[NH:10]CC.CI>>[H:20][NH+:10](CC)CC.C[CH2-:23].C[CH:21]=[NH:22].CI 10=20;20,21=21,22;22,23=23
6455

---

[H:9][C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[N:1]([C:6]([H:14])([H:15])[H:16])[C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[H:21].[H:22][C:4]([H:23])([H:24])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t2\t2')
n_N > σ^*_C-I CC[N:10](C)CC.[CH3:20][I:21]>>CC[N+:10](C)([CH3:20])CC.[I-:21] 10=20;20,21=21
n_N > σ^*_C-C [CH3:21][CH2:20][N:10](C)CC.CI>>[CH3-:21].CC[N+:10](=[CH2:20])C.CI 10=20;20,21=21
6459

---

[H:10010][C:10002]([H:10011])([H:10012])[C:10003]([H:10013])([H:10014])[N:10001]([C:10006]([H:10015])([H:10016])[C:10007]([H:10017])([H:10018])[H:10019])[C:10008]([H:10020])([H:10021])[C:10009]([H:10022])([H:10023])[H:10024].[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[N:1]([C:6]([H:15])([H:16])[C:7]([H:17])([H:18])[H:19])[C:8]([H:20])([H:21])[C:9]([H:22])([H:23])[H:24].[H:25][C:4]([H:26])([H:27])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10001\tsigma\t10003\t2')
n_N > σ^*_C-I CCN(CC)CC.CC[N:10](CC)CC.[CH3:20][I:21]>>CCN(CC)CC.CC[N+:10]([CH3:20])(CC)CC.[I-:21] 10=20;20,21=21
n_N > σ^*_N-C C[CH2:21][N:20](CC)CC.CC[N:10](CC)CC.CI>>C[CH2-:21].CC[N:20](CC)[N+:10](CC)(CC)CC.CI 10=20;20,21=21
6463

---

[H:8][C:2]([H:9])([H:10])[C:3]([H:11])([C:6]([H:12])([H:13])[H:14])[N:1]([H:15])[C:7]([H:16])([H:17])[H:18].[H:19][C:4]([H:20])([H:21])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t19\t2')
n_N > σ^*_C-I CC(C)[NH:10]C.[CH3:20][I:21]>>CC(C)[NH+:10](C)[CH3:20].[I-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20]I.CC(C)[NH:10]C>>[H-:21].CC(C)[NH+:10](C)[CH2:20]I 10=20;20,21=21
6470

---

[H:8][C:2]([H:9])([H:10])[C:3]([H:11])([C:6]([H:12])([H:13])[H:14])[N:1]([H:15])[C:7]([H:16])([H:17])[H:18].[H:19][C:4]([H:20])([H:21])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t2\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CC(C)[NH:10]C.[CH3:20][I:21]>>CC(C)[NH+:10](C)[CH3:20].[I-:21] 10=20;20,21=21
σ_C-C > σ^*_C-I [CH3:11][CH:10](C)NC.[CH3:20][I:21]>>[CH3+:11].C[CH:10]([CH3:20])NC.[I-:21] 10,11=10,20;20,21=21
6470

---

[H:16][C:7]([H:17])([H:18])[C:6]([H:15])([C:8]([H:19])([H:20])[H:21])[N+:1]([H:2])([C:4]([H:9])([H:10])[H:11])[C:5]([H:12])([H:13])[H:14].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('16\tsigma\t7\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)C(C)C.[I-:10]>>[H:20][I:10].CC(C)[N:21](C)C 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH2:11]C(C)[N+:21]([H:20])(C)C.[I-]>>[H:10][H:20].CC([CH2+:11])[N:21](C)C.[I-] 10,11=10,20;20,21=21
6473

---

[H:9][C:2]([H:10])([H:11])[C:3]([H:12])([C:6]([H:13])([H:14])[H:15])[N:1]([C:7]([H:16])([H:17])[H:18])[C:8]([H:19])([H:20])[H:21].[H:22][C:4]([H:23])([H:24])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t12\t2')
n_N > σ^*_C-I CC(C)[N:10](C)C.[CH3:20][I:21]>>CC(C)[N+:10](C)(C)[CH3:20].[I-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20](C)(C)[N:10](C)C.CI>>[H-:21].C[C:20](=[N+:10](C)C)C.CI 10=20;20,21=21
6475

---

[H:9][C:2]([H:10])([H:11])[C:3]([H:12])([C:6]([H:13])([H:14])[H:15])[N:1]([C:7]([H:16])([H:17])[H:18])[C:8]([H:19])([H:20])[H:21].[H:22][C:4]([H:23])([H:24])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_N > σ^*_C-I CC(C)[N:10](C)C.[CH3:20][I:21]>>CC(C)[N+:10](C)(C)[CH3:20].[I-:21] 10=20;20,21=21
n_N > σ^*_I-C CC(C)[N:10](C)C.[CH3:21][I:20]>>[CH3-:21].CC(C)[N+:10](C)(C)[I:20] 10=20;20,21=21
6475

---

[H:9][C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C@@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[N:1]([H:17])[H:18].[H:19][C:4]([H:20])([H:21])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '14\tsigma\t8\t2; 6\tsigma\t7\t2')
n_N > σ^*_C-I CC[C@@H](C)[NH2:10].[CH3:20][I:21]>>CC[C@@H](C)[NH2+:10][CH3:20].[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@:22]([H:23])(CC)[NH2:10].CI>>[H-:23].[H:20][NH2+:10][C@:22](=[CH2:21])CC.CI 10=20;20,21=21,22;22,23=23
6478

---

[H:9][C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C@@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[N:1]([H:17])[H:18].[H:19][C:4]([H:20])([H:21])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t6\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CC[C@@H](C)[NH2:10].[CH3:20][I:21]>>CC[C@@H](C)[NH2+:10][CH3:20].[I-:21] 10=20;20,21=21
σ_C-C > σ^*_C-I C[CH2:10][C@@H:11](C)N.[CH3:20][I:21]>>C[CH2:10][CH3:20].C[C@H+:11]N.[I-:21] 10,11=10,20;20,21=21
6478

---

[H:10009][C:10002]([H:10010])([H:10011])[C:10003]([H:10012])([H:10013])[C@@:10006]([H:10007])([C:10008]([H:10014])([H:10015])[H:10016])[N:10001]([H:10017])[H:10018].[H:9][C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C@@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[N:1]([H:17])[H:18].[H:19][C:4]([H:20])([H:21])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10001\tsigma\t10017\t2')
n_N > σ^*_C-I CC[C@@H](C)N.CC[C@@H](C)[NH2:10].[CH3:20][I:21]>>CC[C@@H](C)N.CC[C@@H](C)[NH2+:10][CH3:20].[I-:21] 10=20;20,21=21
n_N > σ^*_N-H [H:21][NH:20][C@H](C)CC.CC[C@@H](C)[NH2:10].CI>>[H-:21].CC[C@@H](C)[NH2+:10][NH:20][C@H](C)CC.CI 10=20;20,21=21
6479

---

[H:9][C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C@@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[N:1]([H:17])[H:18].[H:10019][C:10004]([H:10020])([H:10021])[I:10005].[H:19][C:4]([H:20])([H:21])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CC[C@@H](C)[NH2:10].CI.[CH3:20][I:21]>>CC[C@@H](C)[NH2+:10][CH3:20].CI.[I-:21] 10=20;20,21=21
n_I > σ^*_C-I CC[C@@H](C)N.C[I:10].[CH3:20][I:21]>>CC[C@@H](C)N.C[I+:10][CH3:20].[I-:21] 10=20;20,21=21
6480

---

[H:19][C:9]([H:20])([H:21])[C:8]([H:17])([H:18])[C@@:5]([H:6])([C:7]([H:14])([H:15])[H:16])[N+:1]([H:2])([H:10])[C:4]([H:11])([H:12])[H:13].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tsigma\t7\t2; 5\tsigma\t6\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)[C@H](C)CC.[I-:10]>>[H:20][I:10].CC[C@@H](C)[NH:21]C 10=20;20,21=21
n_I > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@:22]([H:23])(CC)[NH2+]C.[I-:10]>>[H-:23].[H:20][I:10].CC[C@@:22](=[CH2:21])[NH2+]C 10=20;20,21=21,22;22,23=23
6481

---

[H:19][C:9]([H:20])([H:21])[C:8]([H:17])([H:18])[C@@:5]([H:6])([C:7]([H:14])([H:15])[H:16])[N+:1]([H:2])([H:10])[C:4]([H:11])([H:12])[H:13].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t19\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)[C@H](C)CC.[I-:10]>>[H:20][I:10].CC[C@@H](C)[NH:21]C 10=20;20,21=21
n_I > σ^*_C-H [H:21][CH2:20]C[C@@H](C)[NH2+]C.[I-:10]>>[H-:21].C[C@H](C[CH2:20][I:10])[NH2+]C 10=20;20,21=21
6481

---

[H:19][C:9]([H:20])([H:21])[C:8]([H:17])([H:18])[C@@:5]([H:6])([C:7]([H:14])([H:15])[H:16])[N+:1]([H:2])([H:10])[C:4]([H:11])([H:12])[H:13].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t7\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)[C@H](C)CC.[I-:10]>>[H:20][I:10].CC[C@@H](C)[NH:21]C 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21](C)[C@H:10]([CH3:11])CC.[I-]>>[H][C@@:10]([H:20])(CC)[NH:21]C.[CH3+:11].[I-] 10,11=10,20;20,21=21
6481

---

[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C@@:6]([H:7])([C:8]([H:15])([H:16])[H:17])[N:1]([H:18])[C:9]([H:19])([H:20])[H:21].[H:22][C:4]([H:23])([H:24])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t10\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CC[C@@H](C)[NH:10]C.[CH3:20][I:21]>>CC[C@@H](C)[NH+:10](C)[CH3:20].[I-:21] 10=20;20,21=21
σ_C-H > σ^*_C-I [H:11][CH2:10]C[C@@H](C)NC.[CH3:20][I:21]>>[H+:11].[CH3:20][CH2:10]C[C@@H](C)NC.[I-:21] 10,11=10,20;20,21=21
6483

---

[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C@@:6]([H:7])([C:8]([H:15])([H:16])[H:17])[N:1]([H:18])[C:9]([H:19])([H:20])[H:21].[H:22][C:4]([H:23])([H:24])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsigma\t15\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CC[C@@H](C)[NH:10]C.[CH3:20][I:21]>>CC[C@@H](C)[NH+:10](C)[CH3:20].[I-:21] 10=20;20,21=21
σ_C-H > σ^*_C-I [H:11][CH2:10][C@H](CC)NC.[CH3:20][I:21]>>[H+:11].CC[C@@H]([CH2:10][CH3:20])NC.[I-:21] 10,11=10,20;20,21=21
6483

---

[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C@@:6]([H:7])([C:8]([H:15])([H:16])[H:17])[N:1]([H:18])[C:9]([H:19])([H:20])[H:21].[H:22][C:4]([H:23])([H:24])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsigma\t2\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CC[C@@H](C)[NH:10]C.[CH3:20][I:21]>>CC[C@@H](C)[NH+:10](C)[CH3:20].[I-:21] 10=20;20,21=21
σ_H-C > σ^*_C-I [H:10][CH2:11]C[C@@H](C)NC.[CH3:20][I:21]>>[H:10][CH3:20].C[C@H](C[CH2+:11])NC.[I-:21] 10,11=10,20;20,21=21
6483

---

[H:22][C:10]([H:23])([H:24])[C:9]([H:20])([H:21])[C@@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[N+:1]([H:2])([C:4]([H:11])([H:12])[H:13])[C:5]([H:14])([H:15])[H:16].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)[C@H](C)CC.[I-:10]>>[H:20][I:10].CC[C@@H](C)[N:21](C)C 10=20;20,21=21
n_I > σ^*_N-C CC[C@@H:21](C)[NH+:20](C)C.[I-:10]>>CC[C@H-:21]C.C[NH+:20](C)[I:10] 10=20;20,21=21
6486

---

[H:22][C:10]([H:23])([H:24])[C:9]([H:20])([H:21])[C@@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[N+:1]([H:2])([C:4]([H:11])([H:12])[H:13])[C:5]([H:14])([H:15])[H:16].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t4\t2; 1\tsigma\t6\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)[C@H](C)CC.[I-:10]>>[H:20][I:10].CC[C@@H](C)[N:21](C)C 10=20;20,21=21
n_I > σ^*_H-C > σ^*_N-C [H:20][CH2:21][NH+:22](C)[C@H:23](C)CC.[I-:10]>>[H:20][I:10].CC[C@H-:23]C.C[NH+:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
6486

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[N:1]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24].[H:25][C:4]([H:26])([H:27])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tsigma\t19\t2')
n_N > σ^*_C-I CC[C@@H](C)[N:10](C)C.[CH3:20][I:21]>>CC[C@@H](C)[N+:10](C)(C)[CH3:20].[I-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20][N:10](C)[C@H](C)CC.CI>>[H-:21].CC[C@@H](C)[N+:10](=[CH2:20])C.CI 10=20;20,21=21
6488

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[N:1]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24].[H:25][C:4]([H:26])([H:27])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t3\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CC[C@@H](C)[N:10](C)C.[CH3:20][I:21]>>CC[C@@H](C)[N+:10](C)(C)[CH3:20].[I-:21] 10=20;20,21=21
σ_C-C > σ^*_C-I [CH3:10][CH2:11][C@@H](C)N(C)C.[CH3:20][I:21]>>[CH3:10][CH3:20].C[C@H]([CH2+:11])N(C)C.[I-:21] 10,11=10,20;20,21=21
6488

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[N:1]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24].[H:25][C:4]([H:26])([H:27])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t14\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CC[C@@H](C)[N:10](C)C.[CH3:20][I:21]>>CC[C@@H](C)[N+:10](C)(C)[CH3:20].[I-:21] 10=20;20,21=21
σ_C-H > σ^*_C-I [H:11][CH:10](C)[C@@H](C)N(C)C.[CH3:20][I:21]>>[H+:11].C[CH:10]([CH3:20])[C@@H](C)N(C)C.[I-:21] 10,11=10,20;20,21=21
6488

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[N:1]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24].[H:25][C:4]([H:26])([H:27])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t6\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CC[C@@H](C)[N:10](C)C.[CH3:20][I:21]>>CC[C@@H](C)[N+:10](C)(C)[CH3:20].[I-:21] 10=20;20,21=21
σ_H-C > σ^*_C-I [H:10][C@@:11](C)(CC)N(C)C.[CH3:20][I:21]>>[H:10][CH3:20].CC[C@@+:11](C)N(C)C.[I-:21] 10,11=10,20;20,21=21
6488

---

[H:9][C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:6]([C:7]([H:14])([H:15])[H:16])([C:8]([H:17])([H:18])[H:19])[N:1]([H:20])[H:21].[H:22][C:4]([H:23])([H:24])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_N > σ^*_C-I CCC(C)(C)[NH2:10].[CH3:20][I:21]>>CCC(C)(C)[NH2+:10][CH3:20].[I-:21] 10=20;20,21=21
n_N > σ^*_C-C C[CH2:21][C:20](C)(C)[NH2:10].CI>>C[CH2-:21].C[C:20](=[NH2+:10])C.CI 10=20;20,21=21
6491

---

[H:9][C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:6]([C:7]([H:14])([H:15])[H:16])([C:8]([H:17])([H:18])[H:19])[N:1]([H:20])[H:21].[H:22][C:4]([H:23])([H:24])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t6\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CCC(C)(C)[NH2:10].[CH3:20][I:21]>>CCC(C)(C)[NH2+:10][CH3:20].[I-:21] 10=20;20,21=21
σ_C-C > σ^*_C-I CC[C:11]([CH3:10])(C)N.[CH3:20][I:21]>>[CH3:10][CH3:20].CC[C+:11](C)N.[I-:21] 10,11=10,20;20,21=21
6491

---

[H:9][C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:6]([C:7]([H:14])([H:15])[H:16])([C:8]([H:17])([H:18])[H:19])[N:1]([H:20])[H:21].[H:22][C:4]([H:23])([H:24])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsigma\t20\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CCC(C)(C)[NH2:10].[CH3:20][I:21]>>CCC(C)(C)[NH2+:10][CH3:20].[I-:21] 10=20;20,21=21
σ_N-H > σ^*_C-I [H:11][NH:10]C(C)(C)CC.[CH3:20][I:21]>>[H+:11].CCC(C)(C)[NH:10][CH3:20].[I-:21] 10,11=10,20;20,21=21
6491

---

[H:22][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[C:5]([C:6]([H:14])([H:15])[H:16])([C:7]([H:17])([H:18])[H:19])[N+:1]([H:2])([H:10])[C:4]([H:11])([H:12])[H:13].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t8\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)C(C)(C)CC.[I-:10]>>[H:20][I:10].CCC(C)(C)[NH:21]C 10=20;20,21=21
n_I > σ^*_C-C C[CH2:21][C:20](C)(C)[NH2+]C.[I-:10]>>C[CH2-:21].C[C:20](C)([NH2+]C)[I:10] 10=20;20,21=21
6494

---

[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:6]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[H:20])[N:1]([H:21])[C:9]([H:22])([H:23])[H:24].[H:25][C:4]([H:26])([H:27])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '22\tsigma\t9\t2')
n_N > σ^*_C-I CCC(C)(C)[NH:10]C.[CH3:20][I:21]>>CCC(C)(C)[NH+:10](C)[CH3:20].[I-:21] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH2:21][NH:10]C(C)(C)CC.CI>>[H:20][NH+:10]([CH2-:21])C(C)(C)CC.CI 10=20;20,21=21
6496

---

[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:6]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[H:20])[N:1]([H:21])[C:9]([H:22])([H:23])[H:24].[H:25][C:4]([H:26])([H:27])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t10\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CCC(C)(C)[NH:10]C.[CH3:20][I:21]>>CCC(C)(C)[NH+:10](C)[CH3:20].[I-:21] 10=20;20,21=21
σ_C-H > σ^*_C-I [H:11][CH2:10]CC(C)(C)NC.[CH3:20][I:21]>>[H+:11].[CH3:20][CH2:10]CC(C)(C)NC.[I-:21] 10,11=10,20;20,21=21
6496

---

[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:6]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[H:20])[N:1]([H:21])[C:9]([H:22])([H:23])[H:24].[H:25][C:4]([H:26])([H:27])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('9\tsigma\t22\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CCC(C)(C)[NH:10]C.[CH3:20][I:21]>>CCC(C)(C)[NH+:10](C)[CH3:20].[I-:21] 10=20;20,21=21
σ_C-H > σ^*_C-I [H:11][CH2:10]NC(C)(C)CC.[CH3:20][I:21]>>[H+:11].CCC(C)(C)N[CH2:10][CH3:20].[I-:21] 10,11=10,20;20,21=21
6496

---

[H:25][C:10]([H:26])([H:27])[C:9]([H:23])([H:24])[C:6]([C:7]([H:17])([H:18])[H:19])([C:8]([H:20])([H:21])[H:22])[N+:1]([H:2])([C:4]([H:11])([H:12])[H:13])[C:5]([H:14])([H:15])[H:16].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '17\tsigma\t7\t2; 6\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)C(C)(C)CC.[I-:10]>>[H:20][I:10].CCC(C)(C)[N:21](C)C 10=20;20,21=21
n_I > σ^*_H-C > σ^*_C-N [H:20][CH2:21][C:22](C)(CC)[NH+:23](C)C.[I-:10]>>[H:20][I:10].CC[C:22](=[CH2:21])C.C[NH:23]C 10=20;20,21=21,22;22,23=23
6499

---

[H:25][C:10]([H:26])([H:27])[C:9]([H:23])([H:24])[C:6]([C:7]([H:17])([H:18])[H:19])([C:8]([H:20])([H:21])[H:22])[N+:1]([H:2])([C:4]([H:11])([H:12])[H:13])[C:5]([H:14])([H:15])[H:16].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '17\tsigma\t7\t2; 6\tsigma\t9\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)C(C)(C)CC.[I-:10]>>[H:20][I:10].CCC(C)(C)[N:21](C)C 10=20;20,21=21
n_I > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](C)([CH2:23]C)[NH+](C)C.[I-:10]>>[H:20][I:10].C[CH2-:23].C[C:22](=[CH2:21])[NH+](C)C 10=20;20,21=21,22;22,23=23
6499

---

[H:25][C:10]([H:26])([H:27])[C:9]([H:23])([H:24])[C:6]([C:7]([H:17])([H:18])[H:19])([C:8]([H:20])([H:21])[H:22])[N+:1]([H:2])([C:4]([H:11])([H:12])[H:13])[C:5]([H:14])([H:15])[H:16].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t6\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)C(C)(C)CC.[I-:10]>>[H:20][I:10].CCC(C)(C)[N:21](C)C 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][N+:21](C)(C)[C:11](C)(C)[CH2:10]C.[I-]>>[H:20][CH2:10]C.C[C+:11](C)[N:21](C)C.[I-] 10,11=10,20;20,21=21
6499

---

[H:25][C:10]([H:26])([H:27])[C:9]([H:23])([H:24])[C:6]([C:7]([H:17])([H:18])[H:19])([C:8]([H:20])([H:21])[H:22])[N+:1]([H:2])([C:4]([H:11])([H:12])[H:13])[C:5]([H:14])([H:15])[H:16].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t4\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)C(C)(C)CC.[I-:10]>>[H:20][I:10].CCC(C)(C)[N:21](C)C 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH2:11][N+:21]([H:20])(C)C(C)(C)CC.[I-]>>[H:20][H:10].CCC(C)(C)[N:21](C)[CH2+:11].[I-] 10,11=10,20;20,21=21
6499

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:6]([C:7]([H:16])([H:17])[H:18])([C:8]([H:19])([H:20])[H:21])[N:1]([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27].[H:28][C:4]([H:29])([H:30])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t11\t2')
n_N > σ^*_C-I CCC(C)(C)[N:10](C)C.[CH3:20][I:21]>>CCC(C)(C)[N+:10](C)(C)[CH3:20].[I-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20]CC(C)(C)[N:10](C)C.CI>>[H-:21].CC1(C[CH2:20][N+:10]1(C)C)C.CI 10=20;20,21=21
6501

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:6]([C:7]([H:16])([H:17])[H:18])([C:8]([H:19])([H:20])[H:21])[N:1]([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27].[H:28][C:4]([H:29])([H:30])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '14\tsigma\t3\t2')
n_N > σ^*_C-I CCC(C)(C)[N:10](C)C.[CH3:20][I:21]>>CCC(C)(C)[N+:10](C)(C)[CH3:20].[I-:21] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21](C)C(C)(C)[N:10](C)C.CI>>[H:20][N+:10](C)(C)C(C)(C)[CH-:21]C.CI 10=20;20,21=21
6501

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:6]([C:7]([H:16])([H:17])[H:18])([C:8]([H:19])([H:20])[H:21])[N:1]([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27].[H:28][C:4]([H:29])([H:30])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t3\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CCC(C)(C)[N:10](C)C.[CH3:20][I:21]>>CCC(C)(C)[N+:10](C)(C)[CH3:20].[I-:21] 10=20;20,21=21
σ_C-C > σ^*_C-I C[CH2:11][C:10](C)(C)N(C)C.[CH3:20][I:21]>>C[CH2+:11].C[C:10](C)([CH3:20])N(C)C.[I-:21] 10,11=10,20;20,21=21
6501

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:6]([C:7]([H:16])([H:17])[H:18])([C:8]([H:19])([H:20])[H:21])[N:1]([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27].[H:10028][C:10004]([H:10029])([H:10030])[I:10005].[H:28][C:4]([H:29])([H:30])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsigma\t10004\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CCC(C)(C)[N:10](C)C.CI.[CH3:20][I:21]>>CCC(C)(C)[N+:10](C)(C)[CH3:20].CI.[I-:21] 10=20;20,21=21
σ_I-C > σ^*_C-I CCC(C)(C)N(C)C.[CH3:11][I:10].[CH3:20][I:21]>>[CH3+:11].CCC(C)(C)N(C)C.[CH3:20][I:10].[I-:21] 10,11=10,20;20,21=21
6503

---

[H:12][C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C:6]([C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[H:21])([C:9]([H:22])([C:10]([H:23])([H:24])[H:25])[C:11]([H:26])([H:27])[H:28])[N:1]([H:29])[H:30].[H:31][C:4]([H:32])([H:33])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t9\t2')
n_N > σ^*_C-I CCC(CC)(C(C)C)[NH2:10].[CH3:20][I:21]>>CCC(CC)(C(C)C)[NH2+:10][CH3:20].[I-:21] 10=20;20,21=21
n_N > σ^*_C-C CC[C:20](CC)([CH:21](C)C)[NH2:10].CI>>CC[C:20](=[NH2+:10])CC.C[CH-:21]C.CI 10=20;20,21=21
6504

---

[H:12][C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C:6]([C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[H:21])([C:9]([H:22])([C:10]([H:23])([H:24])[H:25])[C:11]([H:26])([H:27])[H:28])[N:1]([H:29])[H:30].[H:31][C:4]([H:32])([H:33])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t2\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CCC(CC)(C(C)C)[NH2:10].[CH3:20][I:21]>>CCC(CC)(C(C)C)[NH2+:10][CH3:20].[I-:21] 10=20;20,21=21
σ_C-C > σ^*_C-I [CH3:11][CH2:10]C(CC)(C(C)C)N.[CH3:20][I:21]>>[CH3+:11].CCC([CH2:10][CH3:20])(C(C)C)N.[I-:21] 10,11=10,20;20,21=21
6504

---

[H:19][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[C:5]([C:8]([H:22])([H:23])[C:9]([H:24])([H:25])[H:26])([C:10]([H:27])([C:11]([H:28])([H:29])[H:30])[C:12]([H:31])([H:32])[H:33])[N+:1]([H:2])([H:13])[C:4]([H:14])([H:15])[H:16].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)C(CC)(CC)C(C)C.[I-:10]>>[H:20][I:10].CCC(CC)(C(C)C)[NH:21]C 10=20;20,21=21
n_I > σ^*_C-C C[CH2:21][C:20](CC)(C(C)C)[NH2+]C.[I-:10]>>C[CH2-:21].CC[C:20](C(C)C)([NH2+]C)[I:10] 10=20;20,21=21
6507

---

[H:19][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[C:5]([C:8]([H:22])([H:23])[C:9]([H:24])([H:25])[H:26])([C:10]([H:27])([C:11]([H:28])([H:29])[H:30])[C:12]([H:31])([H:32])[H:33])[N+:1]([H:2])([H:13])[C:4]([H:14])([H:15])[H:16].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '19\tsigma\t7\t2; 6\tsigma\t5\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)C(CC)(CC)C(C)C.[I-:10]>>[H:20][I:10].CCC(CC)(C(C)C)[NH:21]C 10=20;20,21=21
n_I > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][C:23](CC)(C(C)C)[NH2+]C.[I-:10]>>[H:20][I:10].CC[C-:23](C(C)C)[NH2+]C.[CH2:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
6507

---

[H:19][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[C:5]([C:8]([H:22])([H:23])[C:9]([H:24])([H:25])[H:26])([C:10]([H:27])([C:11]([H:28])([H:29])[H:30])[C:12]([H:31])([H:32])[H:33])[N+:1]([H:2])([H:13])[C:4]([H:14])([H:15])[H:16].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t11\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)C(CC)(CC)C(C)C.[I-:10]>>[H:20][I:10].CCC(CC)(C(C)C)[NH:21]C 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21](C)C(CC)(CC)[CH:10]([CH3:11])C.[I-]>>[H:20][CH:10](C)C(CC)(CC)[NH:21]C.[CH3+:11].[I-] 10,11=10,20;20,21=21
6507

---

[H:22][C:8]([H:23])([H:24])[C:7]([H:20])([H:21])[C:6]([C:9]([H:25])([H:26])[C:10]([H:27])([H:28])[H:29])([C:11]([H:30])([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[H:36])[N+:1]([H:2])([C:4]([H:14])([H:15])[H:16])[C:5]([H:17])([H:18])[H:19].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t12\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)C(CC)(CC)C(C)C.[I-:10]>>[H:20][I:10].CCC(CC)(C(C)C)[N:21](C)C 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][N+:21](C)(C)C(CC)(CC)[CH:10]([CH3:11])C.[I-]>>[H:20][CH:10](C)C(CC)(CC)[N:21](C)C.[CH3+:11].[I-] 10,11=10,20;20,21=21
6512

---

[H:14][C:2]([H:15])([H:16])[C:3]([H:17])([H:18])[C:6]([C:7]([H:19])([H:20])[C:8]([H:21])([H:22])[H:23])([C:9]([H:24])([C:10]([H:25])([H:26])[H:27])[C:11]([H:28])([H:29])[H:30])[N:1]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[H:36].[H:37][C:4]([H:38])([H:39])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '17\tsigma\t3\t2')
n_N > σ^*_C-I CCC(CC)(C(C)C)[N:10](C)C.[CH3:20][I:21]>>CCC(CC)(C(C)C)[N+:10](C)(C)[CH3:20].[I-:21] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21](C)C(CC)(C(C)C)[N:10](C)C.CI>>[H:20][N+:10](C)(C)C(CC)([CH-:21]C)C(C)C.CI 10=20;20,21=21
6514

---

[H:14][C:2]([H:15])([H:16])[C:3]([H:17])([H:18])[C:6]([C:7]([H:19])([H:20])[C:8]([H:21])([H:22])[H:23])([C:9]([H:24])([C:10]([H:25])([H:26])[H:27])[C:11]([H:28])([H:29])[H:30])[N:1]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[H:36].[H:37][C:4]([H:38])([H:39])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('17\tsigma\t3\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I CCC(CC)(C(C)C)[N:10](C)C.[CH3:20][I:21]>>CCC(CC)(C(C)C)[N+:10](C)(C)[CH3:20].[I-:21] 10=20;20,21=21
σ_H-C > σ^*_C-I [H:10][CH:11](C)C(CC)(C(C)C)N(C)C.[CH3:20][I:21]>>[H:10][CH3:20].CCC([CH+:11]C)(C(C)C)N(C)C.[I-:21] 10,11=10,20;20,21=21
6514

---

[H:20][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:18])[H:19])([H:6])[C:2]([H:15])([H:16])[H:17])([H:13])[N:1]([H:22])[H:23])([H:11])[C:14]([H:24])([H:25])[H:26])[H:21].[H:27][C:4]([H:28])([H:29])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t12\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[NH2:10])C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[NH2+:10][CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_C-C C[C@@H:20]1CC=C[C@H]([C@@H:21]1[NH2:10])C.CI>>C[C@H:20]1CC=C[C@H]([C@H-:21][NH2+:10]1)C.CI 10=20;20,21=21
6517

---

[H:20][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:18])[H:19])([H:6])[C:2]([H:15])([H:16])[H:17])([H:13])[N:1]([H:22])[H:23])([H:11])[C:14]([H:24])([H:25])[H:26])[H:21].[H:27][C:4]([H:28])([H:29])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '21\tsigma\t9\t2; 10\tsigma\t12\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[NH2:10])C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[NH2+:10][CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=CC[C@H]([C@H:23]([C@@H:22]1C)[NH2:10])C.CI>>[H:20][NH2+:10][C@@H-:23][C@H](C)CC=[C:21]=[C@@H:22]C.CI 10=20;20,21=21,22;22,23=23
6517

---

[H:20][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:18])[H:19])([H:6])[C:2]([H:15])([H:16])[H:17])([H:13])[N:1]([H:22])[H:23])([H:11])[C:14]([H:24])([H:25])[H:26])[H:21].[H:27][C:4]([H:28])([H:29])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '24\tsigma\t14\t2; 10\tsigma\t12\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[NH2:10])C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[NH2+:10][CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22]1C=CC[C@H]([C@H:23]1[NH2:10])C.CI>>[H:20][NH2+:10][C@@H-:23][C@H](C)CC=C[C@@H:22]=[CH2:21].CI 10=20;20,21=21,22;22,23=23
6517

---

[H:20][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:18])[H:19])([H:6])[C:2]([H:15])([H:16])[H:17])([H:13])[N:1]([H:22])[H:23])([H:11])[C:14]([H:24])([H:25])[H:26])[H:21].[H:27][C:4]([H:28])([H:29])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsigma\t11\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[NH2:10])C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[NH2+:10][CH3:20])C.[I-:21] 10=20;20,21=21
σ_C-H > σ^*_C-I [H:11][C@:10]1(C=CC[C@H]([C@H]1N)C)C.[CH3:20][I:21]>>[H+:11].C[C@@H]1CC=C[C@:10]([C@@H]1N)(C)[CH3:20].[I-:21] 10,11=10,20;20,21=21
6517

---

[H:20][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:18])[H:19])([H:6])[C:2]([H:15])([H:16])[H:17])([H:13])[N:1]([H:22])[H:23])([H:11])[C:14]([H:24])([H:25])[H:26])[H:21].[H:10027][C:10004]([H:10028])([H:10029])[I:10005].[H:27][C:4]([H:28])([H:29])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10005\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[NH2:10])C.CI.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[NH2+:10][CH3:20])C.CI.[I-:21] 10=20;20,21=21
σ_C-I > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1N)C.[CH3:10][I:11].[CH3:20][I:21]>>[CH3:10][CH3:20].C[C@@H]1CC=C[C@H]([C@@H]1N)C.[I-:21].[I+:11] 10,11=10,20;20,21=21
6519

---

[H:22][C:10]1=[C:11]([C@@:12]([C@:5]([C@:7]([C:9]1([H:20])[H:21])([H:8])[C:15]([H:27])([H:28])[H:29])([H:6])[N+:1]([H:2])([H:16])[C:4]([H:17])([H:18])[H:19])([H:13])[C:14]([H:24])([H:25])[H:26])[H:23].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t5\t2; 1\tsigma\t2\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)[C@@H]1[C@@H](CC=C[C@H]1C)C.[I-:10]>>[H:20][I:10].C[C@@H]1CC=C[C@H]([C@@H]1[NH:21]C)C 10=20;20,21=21
n_I > σ^*_H-C > σ^*_N-H [H:20][C@:21]1([C@@H](CC=C[C@H]1C)C)[NH+:22]([H:23])C.[I-:10]>>[H-:23].[H:20][I:10].C[C@@H]1CC=C[C@H]([C@@:21]1=[NH+:22]C)C 10=20;20,21=21,22;22,23=23
6520

---

[H:22][C:10]1=[C:11]([C@@:12]([C@:5]([C@:7]([C:9]1([H:20])[H:21])([H:8])[C:15]([H:27])([H:28])[H:29])([H:6])[N+:1]([H:2])([H:16])[C:4]([H:17])([H:18])[H:19])([H:13])[C:14]([H:24])([H:25])[H:26])[H:23].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)[C@@H]1[C@@H](CC=C[C@H]1C)C.[I-:10]>>[H:20][I:10].C[C@@H]1CC=C[C@H]([C@@H]1[NH:21]C)C 10=20;20,21=21
n_I > σ^*_N-C C[C@@H]1CC=C[C@H]([C@@H:21]1[NH2+:20]C)C.[I-:10]>>C[C@@H]1CC=C[C@H]([C@H-:21]1)C.C[NH2+:20][I:10] 10=20;20,21=21
6520

---

[H:22][C:10]1=[C:11]([C@@:12]([C@:5]([C@:7]([C:9]1([H:20])[H:21])([H:8])[C:15]([H:27])([H:28])[H:29])([H:6])[N+:1]([H:2])([H:16])[C:4]([H:17])([H:18])[H:19])([H:13])[C:14]([H:24])([H:25])[H:26])[H:23].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '17\tsigma\t4\t2; 1\tsigma\t5\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)[C@@H]1[C@@H](CC=C[C@H]1C)C.[I-:10]>>[H:20][I:10].C[C@@H]1CC=C[C@H]([C@@H]1[NH:21]C)C 10=20;20,21=21
n_I > σ^*_H-C > σ^*_N-C [H:20][CH2:21][NH2+:22][C@@H:23]1[C@@H](CC=C[C@H]1C)C.[I-:10]>>[H:20][I:10].C[C@@H]1CC=C[C@H]([C@H-:23]1)C.[CH2:21]=[NH2+:22] 10=20;20,21=21,22;22,23=23
6520

---

[H:22][C:10]1=[C:11]([C@@:12]([C@:5]([C@:7]([C:9]1([H:20])[H:21])([H:8])[C:15]([H:27])([H:28])[H:29])([H:6])[N+:1]([H:2])([H:16])[C:4]([H:17])([H:18])[H:19])([H:13])[C:14]([H:24])([H:25])[H:26])[H:23].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 5\tsigma\t7\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)[C@@H]1[C@@H](CC=C[C@H]1C)C.[I-:10]>>[H:20][I:10].C[C@@H]1CC=C[C@H]([C@@H]1[NH:21]C)C 10=20;20,21=21
n_I > σ^*_H-N > σ^*_C-C [H:20][NH+:21](C)[C@@H:22]1[C@@H:23](CC=C[C@H]1C)C.[I-:10]>>[H:20][I:10].C[C@@H-:23]CC=C[C@@H](C)[C@H:22]=[NH+:21]C 10=20;20,21=21,22;22,23=23
6520

---

[H:22][C:10]1=[C:11]([C@@:12]([C@:5]([C@:7]([C:9]1([H:20])[H:21])([H:8])[C:15]([H:27])([H:28])[H:29])([H:6])[N+:1]([H:2])([H:16])[C:4]([H:17])([H:18])[H:19])([H:13])[C:14]([H:24])([H:25])[H:26])[H:23].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)[C@@H]1[C@@H](CC=C[C@H]1C)C.[I-:10]>>[H:20][I:10].C[C@@H]1CC=C[C@H]([C@@H]1[NH:21]C)C 10=20;20,21=21
n_I > σ^*_C-H [H:21][C@:20]1(CC=C[C@H]([C@@H]1[NH2+]C)C)C.[I-:10]>>[H-:21].C[C@@H]1C=CC[C@@:20]([C@H]1[NH2+]C)(C)[I:10] 10=20;20,21=21
6520

---

[H:22][C:10]1=[C:11]([C@@:12]([C@:5]([C@:7]([C:9]1([H:20])[H:21])([H:8])[C:15]([H:27])([H:28])[H:29])([H:6])[N+:1]([H:2])([H:16])[C:4]([H:17])([H:18])[H:19])([H:13])[C:14]([H:24])([H:25])[H:26])[H:23].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '27\tsigma\t15\t2; 7\tsigma\t9\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)[C@@H]1[C@@H](CC=C[C@H]1C)C.[I-:10]>>[H:20][I:10].C[C@@H]1CC=C[C@H]([C@@H]1[NH:21]C)C 10=20;20,21=21
n_I > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22]1[CH2:23]C=C[C@H]([C@@H]1[NH2+]C)C.[I-:10]>>[H:20][I:10].C[C@H](C=C[CH2-:23])[C@@H]([C@H:22]=[CH2:21])[NH2+]C 10=20;20,21=21,22;22,23=23
6520

---

[H:10022][C:10010]1=[C:10011]([C@@:10012]([C@:10005]([C@:10007]([C:10009]1([H:10020])[H:10021])([H:10008])[C:10015]([H:10027])([H:10028])[H:10029])([H:10006])[N+:10001]([H:10002])([H:10016])[C:10004]([H:10017])([H:10018])[H:10019])([H:10013])[C:10014]([H:10024])([H:10025])[H:10026])[H:10023].[H:22][C:10]1=[C:11]([C@@:12]([C@:5]([C@:7]([C:9]1([H:20])[H:21])([H:8])[C:15]([H:27])([H:28])[H:29])([H:6])[N+:1]([H:2])([H:16])[C:4]([H:17])([H:18])[H:19])([H:13])[C:14]([H:24])([H:25])[H:26])[H:23].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10005\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)[C@@H]1[C@@H](CC=C[C@H]1C)C.C[C@@H]1CC=C[C@H]([C@@H]1[NH2+]C)C.[I-:10]>>[H:20][I:10].C[C@@H]1CC=C[C@H]([C@@H]1[NH2+]C)C.C[C@@H]1CC=C[C@H]([C@@H]1[NH:21]C)C 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH+:21](C)[C@@H]1[C@@H](CC=C[C@H]1C)C.C[C@@H]1CC=C[C@H]([C@@H:11]1[NH2+:10]C)C.[I-]>>[H:20][NH2+:10]C.C[C@@H]1CC=C[C@H]([C@H+:11]1)C.C[C@@H]1CC=C[C@H]([C@@H]1[NH:21]C)C.[I-] 10,11=10,20;20,21=21
6521

---

[H:21][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:19])[H:20])([H:6])[C:2]([H:16])([H:17])[H:18])([H:13])[N:1]([H:23])[C:14]([H:24])([H:25])[H:26])([H:11])[C:15]([H:27])([H:28])[H:29])[H:22].[H:30][C:4]([H:31])([H:32])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '21\tsigma\t8\t2; 7\tsigma\t3\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[NH:10]C)C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[NH+:10](C)[CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=C[C@H]([C@@H]([C@@H:23]([CH2:22]1)C)[NH:10]C)C.CI>>[H:20][NH+:10](C)[C@H]([C@H-:23]C)[C@H](C)C=[C:21]=[CH2:22].CI 10=20;20,21=21,22;22,23=23
6522

---

[H:21][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:19])[H:20])([H:6])[C:2]([H:16])([H:17])[H:18])([H:13])[N:1]([H:23])[C:14]([H:24])([H:25])[H:26])([H:11])[C:15]([H:27])([H:28])[H:29])[H:22].[H:30][C:4]([H:31])([H:32])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[NH:10]C)C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[NH+:10](C)[CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_C-C C[C@@H]1[CH2:21][CH:20]=C[C@H]([C@@H]1[NH:10]C)C.CI>>C[C@@H]1C=[CH:20][NH+:10]([C@@H]1[C@H](C)[CH2-:21])C.CI 10=20;20,21=21
6522

---

[H:21][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:19])[H:20])([H:6])[C:2]([H:16])([H:17])[H:18])([H:13])[N:1]([H:23])[C:14]([H:24])([H:25])[H:26])([H:11])[C:15]([H:27])([H:28])[H:29])[H:22].[H:30][C:4]([H:31])([H:32])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '19\tsigma\t7\t2; 8\tpi\t9\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[NH:10]C)C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[NH+:10](C)[CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][CH:21]1[CH:22]=[CH:23][C@H]([C@@H]([C@@H]1C)[NH:10]C)C.CI>>[H:20][NH+:10](C)[C@H]1[C@@H]([CH-:23][CH:22]=[CH:21][C@H]1C)C.CI 10=20;20,21=21,22;22,23=23
6522

---

[H:21][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:19])[H:20])([H:6])[C:2]([H:16])([H:17])[H:18])([H:13])[N:1]([H:23])[C:14]([H:24])([H:25])[H:26])([H:11])[C:15]([H:27])([H:28])[H:29])[H:22].[H:30][C:4]([H:31])([H:32])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '22\tsigma\t9\t2; 8\tsigma\t21\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[NH:10]C)C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[NH+:10](C)[CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][C:22]1=[C:21]([C@H]([C@@H]([C@@H](C1)C)[NH:10]C)C)[H:20].CI>>[H-:23].[H:20][NH+:10](C)[C@@H]1[C@@H](C[C:22]#[C:21][C@H]1C)C.CI 10=20;20,21=21,22;22,23=23
6522

---

[H:21][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:19])[H:20])([H:6])[C:2]([H:16])([H:17])[H:18])([H:13])[N:1]([H:23])[C:14]([H:24])([H:25])[H:26])([H:11])[C:15]([H:27])([H:28])[H:29])[H:22].[H:30][C:4]([H:31])([H:32])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t3\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[NH:10]C)C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[NH+:10](C)[CH3:20])C.[I-:21] 10=20;20,21=21
σ_C-C > σ^*_C-I C[C@@H:11]1[CH2:10]C=C[C@H]([C@@H]1NC)C.[CH3:20][I:21]>>[CH3:20][CH2:10]C=C[C@@H](C)[C@@H]([C@H+:11]C)NC.[I-:21] 10,11=10,20;20,21=21
6522

---

[H:21][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:19])[H:20])([H:6])[C:2]([H:16])([H:17])[H:18])([H:13])[N:1]([H:23])[C:14]([H:24])([H:25])[H:26])([H:11])[C:15]([H:27])([H:28])[H:29])[H:22].[H:30][C:4]([H:31])([H:32])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t8\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[NH:10]C)C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[NH+:10](C)[CH3:20])C.[I-:21] 10=20;20,21=21
σ_C-C > σ^*_C-I C[C@@H]1[CH2:10][CH:11]=C[C@H]([C@@H]1NC)C.[CH3:20][I:21]>>[CH3:20][CH2:10][C@@H](C)[C@H]([C@H](C)C=[CH+:11])NC.[I-:21] 10,11=10,20;20,21=21
6522

---

[H:21][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:19])[H:20])([H:6])[C:2]([H:16])([H:17])[H:18])([H:13])[N:1]([H:23])[C:14]([H:24])([H:25])[H:26])([H:11])[C:15]([H:27])([H:28])[H:29])[H:22].[H:30][C:4]([H:31])([H:32])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tpi\t9\t2; 10\tsigma\t11\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[NH:10]C)C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[NH+:10](C)[CH3:20])C.[I-:21] 10=20;20,21=21
σ_C-H > π_C=C > σ^*_C-I [H:13][C@:12]1([CH:11]=[CH:10]C[C@H]([C@H]1NC)C)C.[CH3:20][I:21]>>[H+:13].[CH3:20][CH:10]1C[C@H]([C@H]([C@@:12](=[CH:11]1)C)NC)C.[I-:21] 10,11=10,20;12,13=11,12;20,21=21
6522

---

[H:21][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:19])[H:20])([H:6])[C:2]([H:16])([H:17])[H:18])([H:13])[N:1]([H:23])[C:14]([H:24])([H:25])[H:26])([H:11])[C:15]([H:27])([H:28])[H:29])[H:22].[H:30][C:4]([H:31])([H:32])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('12\tsigma\t13\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[NH:10]C)C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[NH+:10](C)[CH3:20])C.[I-:21] 10=20;20,21=21
σ_C-H > σ^*_C-I [H:11][C@:10]1([C@@H](CC=C[C@H]1C)C)NC.[CH3:20][I:21]>>[H+:11].C[C@@H]1CC=C[C@H]([C@:10]1([CH3:20])NC)C.[I-:21] 10,11=10,20;20,21=21
6522

---

[H:21][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:19])[H:20])([H:6])[C:2]([H:16])([H:17])[H:18])([H:13])[N:1]([H:23])[C:14]([H:24])([H:25])[H:26])([H:11])[C:15]([H:27])([H:28])[H:29])[H:22].[H:30][C:4]([H:31])([H:32])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsigma\t12\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[NH:10]C)C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[NH+:10](C)[CH3:20])C.[I-:21] 10=20;20,21=21
σ_N-C > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H:11]1[NH:10]C)C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@H+:11]1)C.C[NH:10][CH3:20].[I-:21] 10,11=10,20;20,21=21
6522

---

[H:21][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:19])[H:20])([H:6])[C:2]([H:16])([H:17])[H:18])([H:13])[N:1]([H:23])[C:14]([H:24])([H:25])[H:26])([H:11])[C:15]([H:27])([H:28])[H:29])[H:22].[H:30][C:4]([H:31])([H:32])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('16\tsigma\t2\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[NH:10]C)C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[NH+:10](C)[CH3:20])C.[I-:21] 10=20;20,21=21
σ_H-C > σ^*_C-I [H:10][CH2:11][C@@H]1CC=C[C@H]([C@@H]1NC)C.[CH3:20][I:21]>>[H:10][CH3:20].C[C@@H]1C=CC[C@H]([C@H]1NC)[CH2+:11].[I-:21] 10,11=10,20;20,21=21
6522

---

[H:21][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:19])[H:20])([H:6])[C:2]([H:16])([H:17])[H:18])([H:13])[N:1]([H:23])[C:14]([H:24])([H:25])[H:26])([H:11])[C:15]([H:27])([H:28])[H:29])[H:22].[H:30][C:4]([H:31])([H:32])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('27\tsigma\t15\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[NH:10]C)C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[NH+:10](C)[CH3:20])C.[I-:21] 10=20;20,21=21
σ_H-C > σ^*_C-I [H:10][CH2:11][C@@H]1C=CC[C@H]([C@H]1NC)C.[CH3:20][I:21]>>[H:10][CH3:20].C[C@@H]1CC=C[C@H]([C@@H]1NC)[CH2+:11].[I-:21] 10,11=10,20;20,21=21
6522

---

[H:25][C:11]1=[C:12]([C@@:13]([C@:6]([C@:8]([C:10]1([H:23])[H:24])([H:9])[C:16]([H:30])([H:31])[H:32])([H:7])[N+:1]([H:2])([C:4]([H:17])([H:18])[H:19])[C:5]([H:20])([H:21])[H:22])([H:14])[C:15]([H:27])([H:28])[H:29])[H:26].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '20\tsigma\t5\t2; 1\tsigma\t4\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)[C@@H]1[C@@H](CC=C[C@H]1C)C.[I-:10]>>[H:20][I:10].C[C@@H]1CC=C[C@H]([C@@H]1[N:21](C)C)C 10=20;20,21=21
n_I > σ^*_H-C > σ^*_N-C [H:20][CH2:21][NH+:22]([CH3:23])[C@@H]1[C@@H](CC=C[C@H]1C)C.[I-:10]>>[H:20][I:10].[CH3-:23].C[C@@H]1CC=C[C@H]([C@@H]1[NH+:22]=[CH2:21])C 10=20;20,21=21,22;22,23=23
6525

---

[H:25][C:11]1=[C:12]([C@@:13]([C@:6]([C@:8]([C:10]1([H:23])[H:24])([H:9])[C:16]([H:30])([H:31])[H:32])([H:7])[N+:1]([H:2])([C:4]([H:17])([H:18])[H:19])[C:5]([H:20])([H:21])[H:22])([H:14])[C:15]([H:27])([H:28])[H:29])[H:26].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t8\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)[C@@H]1[C@@H](CC=C[C@H]1C)C.[I-:10]>>[H:20][I:10].C[C@@H]1CC=C[C@H]([C@@H]1[N:21](C)C)C 10=20;20,21=21
n_I > σ^*_C-C C[C@@H:21]1[CH2:20]C=C[C@H]([C@@H]1[NH+](C)C)C.[I-:10]>>C[C@@H-:21][C@H]([C@H](C)C=C[CH2:20][I:10])[NH+](C)C 10=20;20,21=21
6525

---

[H:25][C:11]1=[C:12]([C@@:13]([C@:6]([C@:8]([C:10]1([H:23])[H:24])([H:9])[C:16]([H:30])([H:31])[H:32])([H:7])[N+:1]([H:2])([C:4]([H:17])([H:18])[H:19])[C:5]([H:20])([H:21])[H:22])([H:14])[C:15]([H:27])([H:28])[H:29])[H:26].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '26\tsigma\t12\t2; 11\tsigma\t10\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)[C@@H]1[C@@H](CC=C[C@H]1C)C.[I-:10]>>[H:20][I:10].C[C@@H]1CC=C[C@H]([C@@H]1[N:21](C)C)C 10=20;20,21=21
n_I > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH2:23][C@H]([C@H]([C@@H]1C)[NH+](C)C)C.[I-:10]>>[H:20][I:10].C[C@H]([CH2-:23])[C@H]([C@H](C)[C:21]#[CH:22])[NH+](C)C 10=20;20,21=21,22;22,23=23
6525

---

[H:25][C:11]1=[C:12]([C@@:13]([C@:6]([C@:8]([C:10]1([H:23])[H:24])([H:9])[C:16]([H:30])([H:31])[H:32])([H:7])[N+:1]([H:2])([C:4]([H:17])([H:18])[H:19])[C:5]([H:20])([H:21])[H:22])([H:14])[C:15]([H:27])([H:28])[H:29])[H:26].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '25\tsigma\t11\t2; 12\tsigma\t13\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)[C@@H]1[C@@H](CC=C[C@H]1C)C.[I-:10]>>[H:20][I:10].C[C@@H]1CC=C[C@H]([C@@H]1[N:21](C)C)C 10=20;20,21=21
n_I > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][C@H:23]([C@@H]([C@@H](C1)C)[NH+](C)C)C.[I-:10]>>[H:20][I:10].C[C@H-:23][C@@H]([C@H](C)C[C:21]#[CH:22])[NH+](C)C 10=20;20,21=21,22;22,23=23
6525

---

[H:25][C:11]1=[C:12]([C@@:13]([C@:6]([C@:8]([C:10]1([H:23])[H:24])([H:9])[C:16]([H:30])([H:31])[H:32])([H:7])[N+:1]([H:2])([C:4]([H:17])([H:18])[H:19])[C:5]([H:20])([H:21])[H:22])([H:14])[C:15]([H:27])([H:28])[H:29])[H:26].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t6\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)[C@@H]1[C@@H](CC=C[C@H]1C)C.[I-:10]>>[H:20][I:10].C[C@@H]1CC=C[C@H]([C@@H]1[N:21](C)C)C 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][N+:21](C)(C)[C@@H:11]1[C@@H:10](CC=C[C@H]1C)C.[I-]>>[H][C@:10]([H:20])(C)CC=C[C@@H](C)[C@H+:11][N:21](C)C.[I-] 10,11=10,20;20,21=21
6525

---

[H:25][C:11]1=[C:12]([C@@:13]([C@:6]([C@:8]([C:10]1([H:23])[H:24])([H:9])[C:16]([H:30])([H:31])[H:32])([H:7])[N+:1]([H:2])([C:4]([H:17])([H:18])[H:19])[C:5]([H:20])([H:21])[H:22])([H:14])[C:15]([H:27])([H:28])[H:29])[H:26].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t8\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)[C@@H]1[C@@H](CC=C[C@H]1C)C.[I-:10]>>[H:20][I:10].C[C@@H]1CC=C[C@H]([C@@H]1[N:21](C)C)C 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][C@:11]1(CC=C[C@H]([C@@H]1[N+:21]([H:20])(C)C)C)C.[I-]>>[H:10][H:20].C[C@@H]1C=CC[C@+:11]([C@H]1[N:21](C)C)C.[I-] 10,11=10,20;20,21=21
6525

---

[H:25][C:11]1=[C:12]([C@@:13]([C@:6]([C@:8]([C:10]1([H:23])[H:24])([H:9])[C:16]([H:30])([H:31])[H:32])([H:7])[N+:1]([H:2])([C:4]([H:17])([H:18])[H:19])[C:5]([H:20])([H:21])[H:22])([H:14])[C:15]([H:27])([H:28])[H:29])[H:26].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('13\tsigma\t6\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)[C@@H]1[C@@H](CC=C[C@H]1C)C.[I-:10]>>[H:20][I:10].C[C@@H]1CC=C[C@H]([C@@H]1[N:21](C)C)C 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][N+:21](C)(C)[C@@H:11]1[C@@H](CC=C[C@H:10]1C)C.[I-]>>[H][C@@:10]([H:20])(C)C=CC[C@@H](C)[C@H+:11][N:21](C)C.[I-] 10,11=10,20;20,21=21
6525

---

[H:25][C:11]1=[C:12]([C@@:13]([C@:6]([C@:8]([C:10]1([H:23])[H:24])([H:9])[C:16]([H:30])([H:31])[H:32])([H:7])[N+:1]([H:2])([C:4]([H:17])([H:18])[H:19])[C:5]([H:20])([H:21])[H:22])([H:14])[C:15]([H:27])([H:28])[H:29])[H:26].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('13\tsigma\t15\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)[C@@H]1[C@@H](CC=C[C@H]1C)C.[I-:10]>>[H:20][I:10].C[C@@H]1CC=C[C@H]([C@@H]1[N:21](C)C)C 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][N+:21](C)(C)[C@@H]1[C@@H](CC=C[C@H:10]1[CH3:11])C.[I-]>>[H][C@@:10]1(C=CC[C@H]([C@H]1[N:21](C)C)C)[H:20].[CH3+:11].[I-] 10,11=10,20;20,21=21
6525

---

[H:10025][C:10011]1=[C:10012]([C@@:10013]([C@:10006]([C@:10008]([C:10010]1([H:10023])[H:10024])([H:10009])[C:10016]([H:10030])([H:10031])[H:10032])([H:10007])[N+:10001]([H:10002])([C:10004]([H:10017])([H:10018])[H:10019])[C:10005]([H:10020])([H:10021])[H:10022])([H:10014])[C:10015]([H:10027])([H:10028])[H:10029])[H:10026].[H:25][C:11]1=[C:12]([C@@:13]([C@:6]([C@:8]([C:10]1([H:23])[H:24])([H:9])[C:16]([H:30])([H:31])[H:32])([H:7])[N+:1]([H:2])([C:4]([H:17])([H:18])[H:19])[C:5]([H:20])([H:21])[H:22])([H:14])[C:15]([H:27])([H:28])[H:29])[H:26].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10006\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)[C@@H]1[C@@H](CC=C[C@H]1C)C.C[C@@H]1CC=C[C@H]([C@@H]1[NH+](C)C)C.[I-:10]>>[H:20][I:10].C[C@@H]1CC=C[C@H]([C@@H]1[NH+](C)C)C.C[C@@H]1CC=C[C@H]([C@@H]1[N:21](C)C)C 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][N+:21](C)(C)[C@@H]1[C@@H](CC=C[C@H]1C)C.C[C@@H]1CC=C[C@H]([C@@H:11]1[NH+:10](C)C)C.[I-]>>[H:20][NH+:10](C)C.C[C@@H]1CC=C[C@H]([C@H+:11]1)C.C[C@@H]1CC=C[C@H]([C@@H]1[N:21](C)C)C.[I-] 10,11=10,20;20,21=21
6526

---

[H:22][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:20])[H:21])([H:6])[C:2]([H:17])([H:18])[H:19])([H:13])[N:1]([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])([H:11])[C:16]([H:30])([H:31])[H:32])[H:23].[H:33][C:4]([H:34])([H:35])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '20\tsigma\t7\t2; 8\tpi\t9\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[N:10](C)C)C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[N+:10](C)(C)[CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][CH:21]1[CH:22]=[CH:23][C@H]([C@@H]([C@@H]1C)[N:10](C)C)C.CI>>[H:20][N+:10](C)(C)[C@H]1[C@@H]([CH-:23][CH:22]=[CH:21][C@H]1C)C.CI 10=20;20,21=21,22;22,23=23
6527

---

[H:22][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:20])[H:21])([H:6])[C:2]([H:17])([H:18])[H:19])([H:13])[N:1]([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])([H:11])[C:16]([H:30])([H:31])[H:32])[H:23].[H:33][C:4]([H:34])([H:35])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[N:10](C)C)C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[N+:10](C)(C)[CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][C@:20]1([C@@H](CC=C[C@H]1C)C)[N:10](C)C.CI>>[H-:21].C[C@@H]1CC=C[C@H]([C@@:20]1=[N+:10](C)C)C.CI 10=20;20,21=21
6527

---

[H:22][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:20])[H:21])([H:6])[C:2]([H:17])([H:18])[H:19])([H:13])[N:1]([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])([H:11])[C:16]([H:30])([H:31])[H:32])[H:23].[H:33][C:4]([H:34])([H:35])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tsigma\t12\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[N:10](C)C)C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[N+:10](C)(C)[CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C [H:20][C@:21]1([C@@H](CC=C[C@H]1C)C)[N:10](C)C.CI>>[H:20][N+:10](C)(C)[C@@-:21]1[C@@H](CC=C[C@H]1C)C.CI 10=20;20,21=21
6527

---

[H:22][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:20])[H:21])([H:6])[C:2]([H:17])([H:18])[H:19])([H:13])[N:1]([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])([H:11])[C:16]([H:30])([H:31])[H:32])[H:23].[H:33][C:4]([H:34])([H:35])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '23\tsigma\t9\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[N:10](C)C)C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[N+:10](C)(C)[CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=CC[C@H]([C@H]([C@@H]1C)[N:10](C)C)C.CI>>[H:20][N+:10](C)(C)[C@@H]1[C@@H](CC=[C-:21][C@H]1C)C.CI 10=20;20,21=21
6527

---

[H:22][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:20])[H:21])([H:6])[C:2]([H:17])([H:18])[H:19])([H:13])[N:1]([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])([H:11])[C:16]([H:30])([H:31])[H:32])[H:23].[H:33][C:4]([H:34])([H:35])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsigma\t22\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[N:10](C)C)C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[N+:10](C)(C)[CH3:20])C.[I-:21] 10=20;20,21=21
σ_C-H > σ^*_C-I [H:11][C:10]1=C[C@H]([C@@H]([C@@H](C1)C)N(C)C)C.[CH3:20][I:21]>>[H+:11].C[C@@H]1C[C:10](=C[C@H]([C@@H]1N(C)C)C)[CH3:20].[I-:21] 10,11=10,20;20,21=21
6527

---

[H:22][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:20])[H:21])([H:6])[C:2]([H:17])([H:18])[H:19])([H:13])[N:1]([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])([H:11])[C:16]([H:30])([H:31])[H:32])[H:23].[H:33][C:4]([H:34])([H:35])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('9\tsigma\t23\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[N:10](C)C)C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[N+:10](C)(C)[CH3:20])C.[I-:21] 10=20;20,21=21
σ_C-H > σ^*_C-I [H:11][C:10]1=CC[C@H]([C@H]([C@@H]1C)N(C)C)C.[CH3:20][I:21]>>[H+:11].C[C@@H]1CC=[C:10]([C@H]([C@@H]1N(C)C)C)[CH3:20].[I-:21] 10,11=10,20;20,21=21
6527

---

[H:22][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:20])[H:21])([H:6])[C:2]([H:17])([H:18])[H:19])([H:13])[N:1]([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])([H:11])[C:16]([H:30])([H:31])[H:32])[H:23].[H:33][C:4]([H:34])([H:35])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('20\tsigma\t7\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[N:10](C)C)C.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[N+:10](C)(C)[CH3:20])C.[I-:21] 10=20;20,21=21
σ_H-C > σ^*_C-I [H:10][CH:11]1C=C[C@H]([C@@H]([C@@H]1C)N(C)C)C.[CH3:20][I:21]>>[H:10][CH3:20].C[C@@H]1C=C[CH+:11][C@H]([C@H]1N(C)C)C.[I-:21] 10,11=10,20;20,21=21
6527

---

[H:22][C:8]1=[C:9]([C@@:10]([C@:12]([C@:3]([C:7]1([H:20])[H:21])([H:6])[C:2]([H:17])([H:18])[H:19])([H:13])[N:1]([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])([H:11])[C:16]([H:30])([H:31])[H:32])[H:23].[H:10033][C:10004]([H:10034])([H:10035])[I:10005].[H:33][C:4]([H:34])([H:35])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10033\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C[C@@H]1CC=C[C@H]([C@@H]1[N:10](C)C)C.CI.[CH3:20][I:21]>>C[C@@H]1CC=C[C@H]([C@@H]1[N+:10](C)(C)[CH3:20])C.CI.[I-:21] 10=20;20,21=21
σ_C-H > σ^*_C-I [H:11][CH2:10]I.C[C@@H]1CC=C[C@H]([C@@H]1N(C)C)C.[CH3:20][I:21]>>[H+:11].[CH3:20][CH2:10]I.C[C@@H]1CC=C[C@H]([C@@H]1N(C)C)C.[I-:21] 10,11=10,20;20,21=21
6529

---

[H:21]/[C:6](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([H:28])[H:29])([H:13])[C:16]([H:30])([H:31])[H:32])([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])[H:8].[H:33][C:4]([H:34])([H:35])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH2:10])C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH2+:10][CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_C-C C/C=[CH:20]\[C@@H:21]1CCC[C@H]([C@H]1[NH2:10])C.CI>>C/C=[CH:20]\[NH2+:10][C@H]1[C@H-:21]CCC[C@H]1C.CI 10=20;20,21=21
6530

---

[H:21]/[C:6](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([H:28])[H:29])([H:13])[C:16]([H:30])([H:31])[H:32])([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])[H:8].[H:33][C:4]([H:34])([H:35])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t7\t2; 6\tsigma\t21\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH2:10])C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH2+:10][CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23]/[C:22](=C/C)/[C@@:21]1(CCC[C@H]([C@H]1[NH2:10])C)[H:20].CI>>[H-:23].[H:20][NH2+:10][C@@H]1[C@@H](CCC[C@:21]1=[C:22]=CC)C.CI 10=20;20,21=21,22;22,23=23
6530

---

[H:21]/[C:6](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([H:28])[H:29])([H:13])[C:16]([H:30])([H:31])[H:32])([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])[H:8].[H:33][C:4]([H:34])([H:35])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tsigma\t12\t2; 11\tsigma\t26\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH2:10])C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH2+:10][CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C@H]([C@@H]([C@:21]1([H:20])C)[NH2:10])/C=C\C.CI>>[H-:23].[H:20][NH2+:10][C@H]1[C@@H](CC[CH:22]=[C@:21]1C)/C=C\C.CI 10=20;20,21=21,22;22,23=23
6530

---

[H:21]/[C:6](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([H:28])[H:29])([H:13])[C:16]([H:30])([H:31])[H:32])([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])[H:8].[H:33][C:4]([H:34])([H:35])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '30\tsigma\t16\t2; 12\tsigma\t13\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH2:10])C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH2+:10][CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@@:22]1(CCC[C@H]([C@@H]1[NH2:10])/C=C\C)[H:23].CI>>[H-:23].[H:20][NH2+:10][C@H]1[C@@H](CCC[C@:22]1=[CH2:21])/C=C\C.CI 10=20;20,21=21,22;22,23=23
6530

---

[H:21]/[C:6](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([H:28])[H:29])([H:13])[C:16]([H:30])([H:31])[H:32])([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])[H:8].[H:33][C:4]([H:34])([H:35])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('11\tsigma\t12\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH2:10])C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH2+:10][CH3:20])C.[I-:21] 10=20;20,21=21
σ_C-C > σ^*_C-I C/C=C\[C@@H]1CC[CH2:10][C@H:11]([C@H]1N)C.[CH3:20][I:21]>>[CH3:20][CH2:10]CC[C@@H](/C=C\C)[C@@H]([C@@H+:11]C)N.[I-:21] 10,11=10,20;20,21=21
6530

---

[H:21]/[C:6](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([H:28])[H:29])([H:13])[C:16]([H:30])([H:31])[H:32])([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])[H:8].[H:33][C:4]([H:34])([H:35])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('12\tsigma\t13\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH2:10])C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH2+:10][CH3:20])C.[I-:21] 10=20;20,21=21
σ_C-H > σ^*_C-I [H:11][C@:10]1(CCC[C@H]([C@@H]1N)/C=C\C)C.[CH3:20][I:21]>>[H+:11].C/C=C\[C@@H]1CCC[C@:10]([C@H]1N)(C)[CH3:20].[I-:21] 10,11=10,20;20,21=21
6530

---

[H:21]/[C:6](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([H:28])[H:29])([H:13])[C:16]([H:30])([H:31])[H:32])([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])[H:8].[H:33][C:4]([H:34])([H:35])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('14\tsigma\t12\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH2:10])C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH2+:10][CH3:20])C.[I-:21] 10=20;20,21=21
σ_C-C > σ^*_C-I C/C=C\[C@@H]1CCC[C@H:11]([C@H:10]1N)C.[CH3:20][I:21]>>C/C=C\[C@H](CCC[C@@H+:11]C)[C@@H:10]([CH3:20])N.[I-:21] 10,11=10,20;20,21=21
6530

---

[H:21]/[C:6](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([H:28])[H:29])([H:13])[C:16]([H:30])([H:31])[H:32])([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])[H:8].[H:33][C:4]([H:34])([H:35])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('28\tsigma\t1\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH2:10])C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH2+:10][CH3:20])C.[I-:21] 10=20;20,21=21
σ_H-N > σ^*_C-I [H:10][NH:11][C@@H]1[C@@H](CCC[C@H]1/C=C\C)C.[CH3:20][I:21]>>[H:10][CH3:20].C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH+:11])C.[I-:21] 10,11=10,20;20,21=21
6530

---

[H:28]/[C:14](=[C:15](\[H:29])/[C:16]([H:30])([H:31])[H:32])/[C@@:12]1([C:11]([C:10]([C:9]([C@@:7]([C@@:5]1([H:6])[N+:1]([H:2])([H:18])[C:4]([H:19])([H:20])[H:21])([H:8])[C:17]([H:33])([H:34])[H:35])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:13].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)[C@@H]1[C@@H](CCC[C@H]1/C=C\C)C.[I-:10]>>[H:20][I:10].C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH:21]C)C 10=20;20,21=21
n_I > σ^*_C-H [H:21][C@:20]1(CCC[C@H]([C@H]1[NH2+]C)C)/C=C\C.[I-:10]>>[H-:21].C/C=C\[C@:20]1(CCC[C@H]([C@H]1[NH2+]C)C)[I:10] 10=20;20,21=21
6533

---

[H:28]/[C:14](=[C:15](\[H:29])/[C:16]([H:30])([H:31])[H:32])/[C@@:12]1([C:11]([C:10]([C:9]([C@@:7]([C@@:5]1([H:6])[N+:1]([H:2])([H:18])[C:4]([H:19])([H:20])[H:21])([H:8])[C:17]([H:33])([H:34])[H:35])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:13].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '26\tsigma\t11\t2; 12\tsigma\t5\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)[C@@H]1[C@@H](CCC[C@H]1/C=C\C)C.[I-:10]>>[H:20][I:10].C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH:21]C)C 10=20;20,21=21
n_I > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@H]([C@H:23]([C@@H:22]1/C=C\C)[NH2+]C)C.[I-:10]>>[H:20][I:10].C/C=C\[C@H:22]=[CH:21]CC[C@@H](C)[C@@H-:23][NH2+]C 10=20;20,21=21,22;22,23=23
6533

---

[H:28]/[C:14](=[C:15](\[H:29])/[C:16]([H:30])([H:31])[H:32])/[C@@:12]1([C:11]([C:10]([C:9]([C@@:7]([C@@:5]1([H:6])[N+:1]([H:2])([H:18])[C:4]([H:19])([H:20])[H:21])([H:8])[C:17]([H:33])([H:34])[H:35])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:13].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t12\t2; 14\tpi\t15\t2')
n_I > σ^*_H-N [H:20][NH+:21](C)[C@@H]1[C@@H](CCC[C@H]1/C=C\C)C.[I-:10]>>[H:20][I:10].C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH:21]C)C 10=20;20,21=21
n_I > σ^*_H-C > π^*_C=C [H:20][C@:21]1(CCC[C@H]([C@H]1[NH2+]C)C)/[CH:22]=[CH:23]\C.[I-:10]>>[H:20][I:10].C[CH-:23][CH:22]=[C@@:21]1CCC[C@H]([C@H]1[NH2+]C)C 10=20;20,21=21,22;22,23=23
6533

---

[H:22]/[C:6](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([H:29])[C:16]([H:30])([H:31])[H:32])([H:13])[C:17]([H:33])([H:34])[H:35])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[H:8].[H:36][C:4]([H:37])([H:38])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '23\tsigma\t9\t2; 7\tsigma\t8\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH:10]C)C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH+:10](C)[CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CC[C@H]([C@H]([C@:22]1([H:23])/C=C\C)[NH:10]C)C.CI>>[H-:23].[H:20][NH+:10](C)[C@@H]1[C@@H](CC[CH:21]=[C@@:22]1/C=C\C)C.CI 10=20;20,21=21,22;22,23=23
6535

---

[H:22]/[C:6](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([H:29])[C:16]([H:30])([H:31])[H:32])([H:13])[C:17]([H:33])([H:34])[H:35])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[H:8].[H:36][C:4]([H:37])([H:38])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '22\tsigma\t6\t2; 7\tsigma\t9\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH:10]C)C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH+:10](C)[CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=C/C)/[C@@H:22]1[CH2:23]CC[C@H]([C@H]1[NH:10]C)C.CI>>[H:20][NH+:10](C)[C@@H]([C@@H:22]=[C:21]=CC)[C@H](C)CC[CH2-:23].CI 10=20;20,21=21,22;22,23=23
6535

---

[H:22]/[C:6](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([H:29])[C:16]([H:30])([H:31])[H:32])([H:13])[C:17]([H:33])([H:34])[H:35])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[H:8].[H:36][C:4]([H:37])([H:38])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '25\tsigma\t10\t2; 11\tsigma\t12\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH:10]C)C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH+:10](C)[CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@H:23]([C@H]([C@@H](C1)/C=C\C)[NH:10]C)C.CI>>[H:20][NH+:10](C)[C@H]([C@@H-:23]C)[C@@H](C[CH:21]=[CH2:22])/C=C\C.CI 10=20;20,21=21,22;22,23=23
6535

---

[H:22]/[C:6](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([H:29])[C:16]([H:30])([H:31])[H:32])([H:13])[C:17]([H:33])([H:34])[H:35])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[H:8].[H:36][C:4]([H:37])([H:38])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tsigma\t12\t2; 11\tsigma\t27\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH:10]C)C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH+:10](C)[CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C@H]([C@@H]([C@:21]1([H:20])C)[NH:10]C)/C=C\C.CI>>[H-:23].[H:20][NH+:10](C)[C@H]1[C@@H](CC[CH:22]=[C@:21]1C)/C=C\C.CI 10=20;20,21=21,22;22,23=23
6535

---

[H:22]/[C:6](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([H:29])[C:16]([H:30])([H:31])[H:32])([H:13])[C:17]([H:33])([H:34])[H:35])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[H:8].[H:36][C:4]([H:37])([H:38])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '15\tsigma\t14\t2; 12\tsigma\t17\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH:10]C)C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH+:10](C)[CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C@:21]1([C@@H:22](CCC[C@H]1/C=C\C)[CH3:23])[NH:10]C.CI>>[H:20][NH+:10](C)[C@@:21]1=[C@H:22]CCC[C@H]1/C=C\C.[CH3-:23].CI 10=20;20,21=21,22;22,23=23
6535

---

[H:22]/[C:6](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([H:29])[C:16]([H:30])([H:31])[H:32])([H:13])[C:17]([H:33])([H:34])[H:35])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[H:8].[H:36][C:4]([H:37])([H:38])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('11\tsigma\t12\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH:10]C)C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH+:10](C)[CH3:20])C.[I-:21] 10=20;20,21=21
σ_C-C > σ^*_C-I C/C=C\[C@@H]1CC[CH2:10][C@H:11]([C@H]1NC)C.[CH3:20][I:21]>>[CH3:20][CH2:10]CC[C@@H](/C=C\C)[C@@H]([C@@H+:11]C)NC.[I-:21] 10,11=10,20;20,21=21
6535

---

[H:22]/[C:6](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([H:29])[C:16]([H:30])([H:31])[H:32])([H:13])[C:17]([H:33])([H:34])[H:35])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[H:8].[H:36][C:4]([H:37])([H:38])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('16\tsigma\t30\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH:10]C)C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH+:10](C)[CH3:20])C.[I-:21] 10=20;20,21=21
σ_C-H > σ^*_C-I [H:11][CH2:10]N[C@@H]1[C@@H](CCC[C@H]1/C=C\C)C.[CH3:20][I:21]>>[H+:11].[CH3:20][CH2:10]N[C@@H]1[C@@H](CCC[C@H]1/C=C\C)C.[I-:21] 10,11=10,20;20,21=21
6535

---

[H:22]/[C:6](=[C:3](\[H:21])/[C:2]([H:18])([H:19])[H:20])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([H:29])[C:16]([H:30])([H:31])[H:32])([H:13])[C:17]([H:33])([H:34])[H:35])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])[H:8].[H:36][C:4]([H:37])([H:38])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('33\tsigma\t17\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH:10]C)C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH+:10](C)[CH3:20])C.[I-:21] 10=20;20,21=21
σ_H-C > σ^*_C-I [H:10][CH2:11][C@@H]1CCC[C@H]([C@@H]1NC)/C=C\C.[CH3:20][I:21]>>[H:10][CH3:20].C/C=C\[C@@H]1CCC[C@H]([C@H]1NC)[CH2+:11].[I-:21] 10,11=10,20;20,21=21
6535

---

[H:31]/[C:15](=[C:16](\[H:32])/[C:17]([H:33])([H:34])[H:35])/[C@@:13]1([C:12]([C:11]([C:10]([C@@:8]([C@@:6]1([H:7])[N+:1]([H:2])([C:4]([H:19])([H:20])[H:21])[C:5]([H:22])([H:23])[H:24])([H:9])[C:18]([H:36])([H:37])[H:38])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:14].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t8\t2; 6\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)[C@@H]1[C@@H](CCC[C@H]1/C=C\C)C.[I-:10]>>[H:20][I:10].C/C=C\[C@@H]1CCC[C@H]([C@H]1[N:21](C)C)C 10=20;20,21=21
n_I > σ^*_H-C > σ^*_C-N [H:20][C@:21]1(CCC[C@H]([C@@H:22]1[NH+:23](C)C)/C=C\C)C.[I-:10]>>[H:20][I:10].C/C=C\[C@@H]1CCC[C@:21](=[C@@H:22]1)C.C[NH:23]C 10=20;20,21=21,22;22,23=23
6538

---

[H:31]/[C:15](=[C:16](\[H:32])/[C:17]([H:33])([H:34])[H:35])/[C@@:13]1([C:12]([C:11]([C:10]([C@@:8]([C@@:6]1([H:7])[N+:1]([H:2])([C:4]([H:19])([H:20])[H:21])[C:5]([H:22])([H:23])[H:24])([H:9])[C:18]([H:36])([H:37])[H:38])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:14].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t29\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)[C@@H]1[C@@H](CCC[C@H]1/C=C\C)C.[I-:10]>>[H:20][I:10].C/C=C\[C@@H]1CCC[C@H]([C@H]1[N:21](C)C)C 10=20;20,21=21
n_I > σ^*_C-H [H:21][CH:20]1CC[C@H]([C@H]([C@@H]1/C=C\C)[NH+](C)C)C.[I-:10]>>[H-:21].C/C=C\[C@@H]1[CH:20](CC[C@H]([C@H]1[NH+](C)C)C)[I:10] 10=20;20,21=21
6538

---

[H:31]/[C:15](=[C:16](\[H:32])/[C:17]([H:33])([H:34])[H:35])/[C@@:13]1([C:12]([C:11]([C:10]([C@@:8]([C@@:6]1([H:7])[N+:1]([H:2])([C:4]([H:19])([H:20])[H:21])[C:5]([H:22])([H:23])[H:24])([H:9])[C:18]([H:36])([H:37])[H:38])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:14].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tsigma\t36\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)[C@@H]1[C@@H](CCC[C@H]1/C=C\C)C.[I-:10]>>[H:20][I:10].C/C=C\[C@@H]1CCC[C@H]([C@H]1[N:21](C)C)C 10=20;20,21=21
n_I > σ^*_C-H [H:21][CH2:20][C@@H]1CCC[C@H]([C@@H]1[NH+](C)C)/C=C\C.[I-:10]>>[H-:21].C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH+](C)C)[CH2:20][I:10] 10=20;20,21=21
6538

---

[H:31]/[C:15](=[C:16](\[H:32])/[C:17]([H:33])([H:34])[H:35])/[C@@:13]1([C:12]([C:11]([C:10]([C@@:8]([C@@:6]1([H:7])[N+:1]([H:2])([C:4]([H:19])([H:20])[H:21])[C:5]([H:22])([H:23])[H:24])([H:9])[C:18]([H:36])([H:37])[H:38])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:14].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t13\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)[C@@H]1[C@@H](CCC[C@H]1/C=C\C)C.[I-:10]>>[H:20][I:10].C/C=C\[C@@H]1CCC[C@H]([C@H]1[N:21](C)C)C 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][N+:21](C)(C)[C@@H:10]1[C@@H](CCC[C@H:11]1/C=C\C)C.[I-]>>[H][C@:10]([H:20])([C@H](C)CCC[C@@H+:11]/C=C\C)[N:21](C)C.[I-] 10,11=10,20;20,21=21
6538

---

[H:10031]/[C:10015](=[C:10016](\[H:10032])/[C:10017]([H:10033])([H:10034])[H:10035])/[C@@:10013]1([C:10012]([C:10011]([C:10010]([C@@:10008]([C@@:10006]1([H:10007])[N+:10001]([H:10002])([C:10004]([H:10019])([H:10020])[H:10021])[C:10005]([H:10022])([H:10023])[H:10024])([H:10009])[C:10018]([H:10036])([H:10037])[H:10038])([H:10025])[H:10026])([H:10027])[H:10028])([H:10029])[H:10030])[H:10014].[H:31]/[C:15](=[C:16](\[H:32])/[C:17]([H:33])([H:34])[H:35])/[C@@:13]1([C:12]([C:11]([C:10]([C@@:8]([C@@:6]1([H:7])[N+:1]([H:2])([C:4]([H:19])([H:20])[H:21])[C:5]([H:22])([H:23])[H:24])([H:9])[C:18]([H:36])([H:37])[H:38])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:14].[I-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_I > σ^*_H-N [H:20][N+:21](C)(C)[C@@H]1[C@@H](CCC[C@H]1/C=C\C)C.C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH+](C)C)C.[I-:10]>>[H:20][I:10].C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH+](C)C)C.C/C=C\[C@@H]1CCC[C@H]([C@H]1[N:21](C)C)C 10=20;20,21=21
σ_N-H > σ^*_H-N [H:11][N+:10](C)(C)[C@@H]1[C@@H](CCC[C@H]1/C=C\C)C.[H:20][N+:21](C)(C)[C@@H]1[C@@H](CCC[C@H]1/C=C\C)C.[I-]>>[H+:11].[H:20][N+:10](C)(C)[C@@H]1[C@@H](CCC[C@H]1/C=C\C)C.C/C=C\[C@@H]1CCC[C@H]([C@H]1[N:21](C)C)C.[I-] 10,11=10,20;20,21=21
6539

---

[H:23]/[C:6](=[C:3](\[H:22])/[C:2]([H:19])([H:20])[H:21])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([C:16]([H:30])([H:31])[H:32])[C:17]([H:33])([H:34])[H:35])([H:13])[C:18]([H:36])([H:37])[H:38])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:8].[H:39][C:4]([H:40])([H:41])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t19\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[N:10](C)C)C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[N+:10](C)(C)[CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20]/C=C\[C@@H]1CCC[C@H]([C@H]1[N:10](C)C)C.CI>>[H-:21].C[C@@H]1CCC[C@@H]2[C@@H]1[N+:10]([CH2:20]C=C2)(C)C.CI 10=20;20,21=21
6540

---

[H:23]/[C:6](=[C:3](\[H:22])/[C:2]([H:19])([H:20])[H:21])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([C:16]([H:30])([H:31])[H:32])[C:17]([H:33])([H:34])[H:35])([H:13])[C:18]([H:36])([H:37])[H:38])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:8].[H:39][C:4]([H:40])([H:41])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tpi\t3\t2; 2\tsigma\t19\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[N:10](C)C)C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[N+:10](C)(C)[CH3:20])C.[I-:21] 10=20;20,21=21
n_N > π^*_C=C > σ^*_C-H [H:23][CH2:22]/[CH:21]=[CH:20]\[C@@H]1CCC[C@H]([C@H]1[N:10](C)C)C.CI>>[H-:23].C[C@@H]1CCC[C@@H]2[C@@H]1[N+:10]([CH:20]2[CH:21]=[CH2:22])(C)C.CI 10=20;20,21=21,22;22,23=23
6540

---

[H:23]/[C:6](=[C:3](\[H:22])/[C:2]([H:19])([H:20])[H:21])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([C:16]([H:30])([H:31])[H:32])[C:17]([H:33])([H:34])[H:35])([H:13])[C:18]([H:36])([H:37])[H:38])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:8].[H:39][C:4]([H:40])([H:41])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t7\t2; 6\tpi\t3\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[N:10](C)C)C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[N+:10](C)(C)[CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C@:21]1(CCC[C@H]([C@H]1[N:10](C)C)C)/[CH:22]=[CH:23]\C.CI>>[H:20][N+:10](C)(C)[C@@H]1[C@@H](CCC[C@:21]1=[CH:22][CH-:23]C)C.CI 10=20;20,21=21,22;22,23=23
6540

---

[H:23]/[C:6](=[C:3](\[H:22])/[C:2]([H:19])([H:20])[H:21])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([C:16]([H:30])([H:31])[H:32])[C:17]([H:33])([H:34])[H:35])([H:13])[C:18]([H:36])([H:37])[H:38])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:8].[H:39][C:4]([H:40])([H:41])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '26\tsigma\t10\t2; 9\tsigma\t7\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[N:10](C)C)C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[N+:10](C)(C)[CH3:20])C.[I-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1C[C@H]([C@H]([C@@H:23]([CH2:22]1)/C=C\C)[N:10](C)C)C.CI>>[H:20][N+:10](C)(C)[C@@H]([C@@H-:23]/C=C\C)[C@H](C)C[CH:21]=[CH2:22].CI 10=20;20,21=21,22;22,23=23
6540

---

[H:23]/[C:6](=[C:3](\[H:22])/[C:2]([H:19])([H:20])[H:21])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([C:16]([H:30])([H:31])[H:32])[C:17]([H:33])([H:34])[H:35])([H:13])[C:18]([H:36])([H:37])[H:38])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:8].[H:39][C:4]([H:40])([H:41])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t3\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[N:10](C)C)C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[N+:10](C)(C)[CH3:20])C.[I-:21] 10=20;20,21=21
σ_C-C > σ^*_C-I [CH3:10]/[CH:11]=C\[C@@H]1CCC[C@H]([C@H]1N(C)C)C.[CH3:20][I:21]>>[H]/[C+:11]=C\[C@@H]1CCC[C@H]([C@H]1N(C)C)C.[CH3:10][CH3:20].[I-:21] 10,11=10,20;20,21=21
6540

---

[H:23]/[C:6](=[C:3](\[H:22])/[C:2]([H:19])([H:20])[H:21])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([C:16]([H:30])([H:31])[H:32])[C:17]([H:33])([H:34])[H:35])([H:13])[C:18]([H:36])([H:37])[H:38])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:8].[H:39][C:4]([H:40])([H:41])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t6\t2; 7\tsigma\t8\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[N:10](C)C)C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[N+:10](C)(C)[CH3:20])C.[I-:21] 10=20;20,21=21
σ_C-H > π_C=C > σ^*_C-I [H:13][C@:12]1(CCC[C@H]([C@H]1N(C)C)C)/[CH:11]=[CH:10]\C.[CH3:20][I:21]>>[H+:13].C[C@@H]1CCC[C@@:12](=[CH:11][CH:10](C)[CH3:20])[C@@H]1N(C)C.[I-:21] 10,11=10,20;12,13=11,12;20,21=21
6540

---

[H:23]/[C:6](=[C:3](\[H:22])/[C:2]([H:19])([H:20])[H:21])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([C:16]([H:30])([H:31])[H:32])[C:17]([H:33])([H:34])[H:35])([H:13])[C:18]([H:36])([H:37])[H:38])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:8].[H:39][C:4]([H:40])([H:41])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('16\tsigma\t30\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[N:10](C)C)C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[N+:10](C)(C)[CH3:20])C.[I-:21] 10=20;20,21=21
σ_C-H > σ^*_C-I [H:11][CH2:10]N(C)[C@@H]1[C@@H](CCC[C@H]1/C=C\C)C.[CH3:20][I:21]>>[H+:11].[CH3:20][CH2:10]N(C)[C@@H]1[C@@H](CCC[C@H]1/C=C\C)C.[I-:21] 10,11=10,20;20,21=21
6540

---

[H:23]/[C:6](=[C:3](\[H:22])/[C:2]([H:19])([H:20])[H:21])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([C:16]([H:30])([H:31])[H:32])[C:17]([H:33])([H:34])[H:35])([H:13])[C:18]([H:36])([H:37])[H:38])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:8].[H:39][C:4]([H:40])([H:41])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('19\tsigma\t2\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[N:10](C)C)C.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[N+:10](C)(C)[CH3:20])C.[I-:21] 10=20;20,21=21
σ_H-C > σ^*_C-I [H:10][CH2:11]/C=C\[C@@H]1CCC[C@H]([C@H]1N(C)C)C.[CH3:20][I:21]>>[H:10][CH3:20].C[C@@H]1CCC[C@H]([C@@H]1N(C)C)/C=C\[CH2+:11].[I-:21] 10,11=10,20;20,21=21
6540

---

[H:23]/[C:6](=[C:3](\[H:22])/[C:2]([H:19])([H:20])[H:21])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([C:16]([H:30])([H:31])[H:32])[C:17]([H:33])([H:34])[H:35])([H:13])[C:18]([H:36])([H:37])[H:38])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:8].[H:10039][C:10004]([H:10040])([H:10041])[I:10005].[H:39][C:4]([H:40])([H:41])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10039\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[N:10](C)C)C.CI.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[N+:10](C)(C)[CH3:20])C.CI.[I-:21] 10=20;20,21=21
σ_C-H > σ^*_C-I [H:11][CH2:10]I.C/C=C\[C@@H]1CCC[C@H]([C@H]1N(C)C)C.[CH3:20][I:21]>>[H+:11].[CH3:20][CH2:10]I.C/C=C\[C@@H]1CCC[C@H]([C@H]1N(C)C)C.[I-:21] 10,11=10,20;20,21=21
6542

---

[H:23]/[C:6](=[C:3](\[H:22])/[C:2]([H:19])([H:20])[H:21])/[C@@:7]1([C:9]([C:10]([C:11]([C@@:12]([C@@:14]1([H:15])[N:1]([C:16]([H:30])([H:31])[H:32])[C:17]([H:33])([H:34])[H:35])([H:13])[C:18]([H:36])([H:37])[H:38])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:8].[H:10039][C:10004]([H:10040])([H:10041])[I:10005].[H:39][C:4]([H:40])([H:41])[I:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10005\t2', '4\tsigma\t5\t2')
n_N > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1[N:10](C)C)C.CI.[CH3:20][I:21]>>C/C=C\[C@@H]1CCC[C@H]([C@H]1[N+:10](C)(C)[CH3:20])C.CI.[I-:21] 10=20;20,21=21
σ_C-I > σ^*_C-I C/C=C\[C@@H]1CCC[C@H]([C@H]1N(C)C)C.[CH3:10][I:11].[CH3:20][I:21]>>[CH3:10][CH3:20].C/C=C\[C@@H]1CCC[C@H]([C@H]1N(C)C)C.[I-:21].[I+:11] 10,11=10,20;20,21=21
6542

---

[H:15][C:6]([H:16])([H:17])[C:1](=[O:2])[C:7]([H:18])([H:19])[H:20].[H:8][C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[N:5]([H:13])[H:14]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t4\t2; 3\tsigma\t8\t2')
n_N > π^*_C=O CC[NH2:10].C[C:20](=[O:21])C>>CC[NH2+:10][C:20](C)(C)[O-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[NH2:10].CC(=O)C>>[H-:23].[H:20][NH2+:10][CH:21]=[CH2:22].CC(=O)C 10=20;20,21=21,22;22,23=23
6543

---

[H:15][C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[N+:4]([H:3])([H:12])[C:8]([C:9]([H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O-:2].[H:24][C:11]([H:25])([H:26])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '13\tsigma\t6\t2; 4\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]C.CC[NH2+]C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[NH2+]CC.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_N-C [H:20][CH:21](C)[NH2+:22][C:23](C)(C)[O-:10].CO>>[H:20][O:10][C-:23](C)C.C[CH:21]=[NH2+:22].CO 10=20;20,21=21,22;22,23=23
6546

---

[H:15][C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[N+:4]([H:3])([H:12])[C:8]([C:9]([H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O-:2].[H:24][C:11]([H:25])([H:26])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tsigma\t6\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.CC[NH2+]C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[NH2+]CC.C[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]C.[CH3:10][CH2:11][NH2+]C(C)(C)[O-]>>[H:20][CH3:10].CC(C)([NH2+][CH2+:11])[O-].C[O-:21] 10,11=10,20;20,21=21
6546

---

[H:25][C:10]([H:26])([H:27])[C:11]([H:28])([H:29])[N:3]([H:30])[H:31].[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C:6]([C:7]([H:18])([H:19])[H:20])([C:8]([H:21])([H:22])[H:23])[O:9][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '24\tsigma\t9\t2; 6\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)C(C)(C)O.CC[NH2:10]>>[H:20][NH2+:10]CC.CC[NH:21]C(C)(C)O 10=20;20,21=21
n_N > σ^*_H-O > σ^*_C-N [H:20][O:21][C:22](C)(C)[NH2+:23]CC.CC[NH2:10]>>[H:20][NH2+:10]CC.CC[NH2:23].C[C:22](=[O:21])C 10=20;20,21=21,22;22,23=23
6549

---

[H:25][C:10]([H:26])([H:27])[C:11]([H:28])([H:29])[N:3]([H:30])[H:31].[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C:6]([C:7]([H:18])([H:19])[H:20])([C:8]([H:21])([H:22])[H:23])[O:9][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)C(C)(C)O.CC[NH2:10]>>[H:20][NH2+:10]CC.CC[NH:21]C(C)(C)O 10=20;20,21=21
n_N > σ^*_C-C [CH3:21][CH2:20][NH2:10].CC[NH2+]C(C)(C)O>>[CH3-:21].CC[NH2+]C(C)(C)O.[CH2:20]=[NH2+:10] 10=20;20,21=21
6549

---

[H:25][C:10]([H:26])([H:27])[C:11]([H:28])([H:29])[N:3]([H:30])[H:31].[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C:6]([C:7]([H:18])([H:19])[H:20])([C:8]([H:21])([H:22])[H:23])[O:9][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '25\tsigma\t10\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)C(C)(C)O.CC[NH2:10]>>[H:20][NH2+:10]CC.CC[NH:21]C(C)(C)O 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH2:21]C[NH2:10].CC[NH2+]C(C)(C)O>>[H:20][NH2+:10]C[CH2-:21].CC[NH2+]C(C)(C)O 10=20;20,21=21
6549

---

[H:25][C:10]([H:26])([H:27])[C:11]([H:28])([H:29])[N:3]([H:30])[H:31].[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C:6]([C:7]([H:18])([H:19])[H:20])([C:8]([H:21])([H:22])[H:23])[O:9][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('13\tsigma\t4\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)C(C)(C)O.CC[NH2:10]>>[H:20][NH2+:10]CC.CC[NH:21]C(C)(C)O 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH:11](C)[NH+:21]([H:20])C(C)(C)O.CCN>>[H:10][H:20].CCN.C[CH+:11][NH:21]C(C)(C)O 10,11=10,20;20,21=21
6549

---

[H:25][C:10]([H:26])([H:27])[C:11]([H:28])([H:29])[N:3]([H:30])[H:31].[H:10015][C:10005]([H:10016])([H:10017])[C:10004]([H:10013])([H:10014])[N+:10001]([H:10002])([H:10012])[C:10006]([C:10007]([H:10018])([H:10019])[H:10020])([C:10008]([H:10021])([H:10022])[H:10023])[O:10009][H:10024].[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C:6]([C:7]([H:18])([H:19])[H:20])([C:8]([H:21])([H:22])[H:23])[O:9][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)C(C)(C)O.CC[NH2:10].CC[NH2+]C(C)(C)O>>[H:20][NH2+:10]CC.CC[NH2+]C(C)(C)O.CC[NH:21]C(C)(C)O 10=20;20,21=21
σ_N-H > σ^*_H-N [H:11][NH+:10](CC)C(C)(C)O.[H:20][NH+:21](CC)C(C)(C)O.CCN>>[H+:11].[H:20][NH+:10](CC)C(C)(C)O.CCN.CC[NH:21]C(C)(C)O 10,11=10,20;20,21=21
6551

---

[H:29][C:10]([H:30])([H:31])[C:11]([H:32])([H:33])[N:12]([H:34])[C:13]([C:14]([H:35])([H:36])[H:37])([C:15]([H:38])([H:39])[H:40])[O:3][H:41].[H:19][C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[N+:5]([H:4])([H:16])[C:6]([C:7]([H:22])([H:23])[H:24])([C:8]([H:25])([H:26])[H:27])[O:9][H:28]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '6\tsigma\t9\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C(C)(C)O.CCNC(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)NCC.CC[NH:21]C(C)(C)O 10=20;20,21=21
n_O > σ^*_C-O CC[NH2+][C:20](C)(C)[OH:21].CCNC(C)(C)[OH:10]>>CC[NH2+][C:20](C)(C)[OH+:10]C(C)(C)NCC.[OH-:21] 10=20;20,21=21
6552

---

[H:19][C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[N:8]([H:24])[C:9]([C:10]([H:25])([H:26])[H:27])([C:11]([H:28])([H:29])[H:30])[O:3][H:31].[H:16][C:2]([H:17])([H:18])[C:1]([H:14])([H:15])[N+:5]([H:4])([H:12])[H:13]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '1\tsigma\t14\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CC.CCNC(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)NCC.CC[NH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)[NH3+].CCNC(C)(C)[OH:10]>>[H-:21].CCNC(C)(C)[OH+:10][CH:20](C)[NH3+] 10=20;20,21=21
6555

---

[H:19][C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[N:8]([H:24])[C:9]([C:10]([H:25])([H:26])[H:27])([C:11]([H:28])([H:29])[H:30])[O:3][H:31].[H:16][C:2]([H:17])([H:18])[C:1]([H:14])([H:15])[N+:5]([H:4])([H:12])[H:13]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CC.CCNC(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)NCC.CC[NH2:21] 10=20;20,21=21
n_O > σ^*_C-C CC[NH3+].[CH3:20][CH2:21]NC(C)(C)[OH:10]>>CC[NH3+].CC(C)(N[CH2-:21])[OH+:10][CH3:20] 10=20;20,21=21
6555

---

[H:19][C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[N:8]([H:24])[C:9]([C:10]([H:25])([H:26])[H:27])([C:11]([H:28])([H:29])[H:30])[O:3][H:31].[H:16][C:2]([H:17])([H:18])[C:1]([H:14])([H:15])[N+:5]([H:4])([H:12])[H:13]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CC.CCNC(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)NCC.CC[NH2:21] 10=20;20,21=21
n_O > σ^*_C-C CC[NH3+].[CH3:21][CH2:20]NC(C)(C)[OH:10]>>[CH3-:21].CC[NH3+].CC1(N[CH2:20][OH+:10]1)C 10=20;20,21=21
6555

---

[H:19][C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[N:8]([H:24])[C:9]([C:10]([H:25])([H:26])[H:27])([C:11]([H:28])([H:29])[H:30])[O:3][H:31].[H:16][C:2]([H:17])([H:18])[C:1]([H:14])([H:15])[N+:5]([H:4])([H:12])[H:13]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CC.CCNC(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)NCC.CC[NH2:21] 10=20;20,21=21
n_O > σ^*_N-C CC[NH3+].C[CH2:21][NH:20]C(C)(C)[OH:10]>>C[CH2-:21].CC[NH3+].CC1([NH:20][OH+:10]1)C 10=20;20,21=21
6555

---

[H:19][C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[N:8]([H:24])[C:9]([C:10]([H:25])([H:26])[H:27])([C:11]([H:28])([H:29])[H:30])[O:3][H:31].[H:16][C:2]([H:17])([H:18])[C:1]([H:14])([H:15])[N+:5]([H:4])([H:12])[H:13]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CC.CCNC(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)NCC.CC[NH2:21] 10=20;20,21=21
n_N > σ^*_H-N [H:20][NH2+:21]CC.CC[NH:10]C(C)(C)O>>[H:20][NH+:10](CC)C(C)(C)O.CC[NH2:21] 10=20;20,21=21
6555

---

[H:10019][C:10006]([H:10020])([H:10021])[C:10007]([H:10022])([H:10023])[N:10008]([H:10024])[C:10009]([C:10010]([H:10025])([H:10026])[H:10027])([C:10011]([H:10028])([H:10029])[H:10030])[O:10003][H:10031].[H:19][C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[N:8]([H:24])[C:9]([C:10]([H:25])([H:26])[H:27])([C:11]([H:28])([H:29])[H:30])[O:3][H:31].[H:16][C:2]([H:17])([H:18])[C:1]([H:14])([H:15])[N+:5]([H:4])([H:12])[H:13]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '10003\tsigma\t10009\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CC.CCNC(C)(C)O.CCNC(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)NCC.CC[NH2:21].CCNC(C)(C)O 10=20;20,21=21
n_O > σ^*_O-C CC[NH3+].CCN[C:21](C)(C)[OH:20].CCNC(C)(C)[OH:10]>>CC[NH3+].CCN[C-:21](C)C.CCNC(C)(C)[OH+:10][OH:20] 10=20;20,21=21
6556

---

[H:12][B-:11]([H:23])([H:24])[C:8]#[N:9].[H:10][C:4]([H:13])([H:14])[C:1](=[N+:2]([H:3])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22])[C:5]([H:15])([H:16])[H:17]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '2\tpi\t1\t2')
σ_H-B > π^*_C=N [H:10][BH2-:11]C#N.CC[NH+:21]=[C:20](C)C>>[H:10][C:20](C)(C)[NH:21]CC.[BH2:11]C#N 10,11=10,20;20,21=21
σ_H-B > π^*_N=C [H:10][BH2-:11]C#N.CC[NH+:20]=[C:21](C)C>>[H:10][NH+:20](CC)[C-:21](C)C.[BH2:11]C#N 10,11=10,20;20,21=21
6561

---

[H:12][B-:11]([H:23])([H:24])[C:8]#[N:9].[H:10][C:4]([H:13])([H:14])[C:1](=[N+:2]([H:3])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22])[C:5]([H:15])([H:16])[H:17]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '4\tsigma\t1\t2')
σ_H-B > π^*_C=N [H:10][BH2-:11]C#N.CC[NH+:21]=[C:20](C)C>>[H:10][C:20](C)(C)[NH:21]CC.[BH2:11]C#N 10,11=10,20;20,21=21
σ_H-B > σ^*_C-C [H:10][BH2-:11]C#N.CC[NH+]=[C:21]([CH3:20])C>>[H:10][CH3:20].[BH2:11]C#N.CC[NH+]=[C-:21]C 10,11=10,20;20,21=21
6561

---

[H:12][B-:11]([H:23])([H:24])[C:8]#[N:9].[H:10][C:4]([H:13])([H:14])[C:1](=[N+:2]([H:3])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22])[C:5]([H:15])([H:16])[H:17]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '20\tsigma\t7\t2; 6\tsigma\t2\t2')
σ_H-B > π^*_C=N [H:10][BH2-:11]C#N.CC[NH+:21]=[C:20](C)C>>[H:10][C:20](C)(C)[NH:21]CC.[BH2:11]C#N 10,11=10,20;20,21=21
σ_H-B > σ^*_H-C > σ^*_C-N [H:10][BH2-:11]C#N.[H:20][CH2:21][CH2:22][NH+:23]=C(C)C>>[H:10][H:20].[BH2:11]C#N.CC(=[NH:23])C.[CH2:22]=[CH2:21] 10,11=10,20;20,21=21,22;22,23=23
6561

---

[H:12][B-:11]([H:23])([H:24])[C:8]#[N:9].[H:10][C:4]([H:13])([H:14])[C:1](=[N+:2]([H:3])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22])[C:5]([H:15])([H:16])[H:17]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '6\tsigma\t7\t2')
σ_H-B > π^*_C=N [H:10][BH2-:11]C#N.CC[NH+:21]=[C:20](C)C>>[H:10][C:20](C)(C)[NH:21]CC.[BH2:11]C#N 10,11=10,20;20,21=21
σ_H-B > σ^*_C-C [H:10][BH2-:11]C#N.[CH3:21][CH2:20][NH+]=C(C)C>>[H:10][CH2:20][NH+]=C(C)C.[BH2:11]C#N.[CH3-:21] 10,11=10,20;20,21=21
6561

---

[H:12][B-:11]([H:23])([H:24])[C:8]#[N:9].[H:10][C:4]([H:13])([H:14])[C:1](=[N+:2]([H:3])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22])[C:5]([H:15])([H:16])[H:17]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '20\tsigma\t7\t2; 6\tsigma\t18\t2')
σ_H-B > π^*_C=N [H:10][BH2-:11]C#N.CC[NH+:21]=[C:20](C)C>>[H:10][C:20](C)(C)[NH:21]CC.[BH2:11]C#N 10,11=10,20;20,21=21
σ_H-B > σ^*_H-C > σ^*_C-H [H:10][BH2-:11]C#N.[H:20][CH2:21][CH:22]([H:23])[NH+]=C(C)C>>[H-:23].[H:10][H:20].[BH2:11]C#N.CC(=[NH+][CH:22]=[CH2:21])C 10,11=10,20;20,21=21,22;22,23=23
6561

---

[H:12][B-:11]([H:23])([H:24])[C:8]#[N:9].[H:10][C:4]([H:13])([H:14])[C:1](=[N+:2]([H:3])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22])[C:5]([H:15])([H:16])[H:17]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '9\tpi\t8\t2')
σ_H-B > π^*_C=N [H:10][BH2-:11]C#N.CC[NH+:21]=[C:20](C)C>>[H:10][C:20](C)(C)[NH:21]CC.[BH2:11]C#N 10,11=10,20;20,21=21
σ_H-B > π^*_N#C [H:10][BH2-:11][C:21]#[N:20].CC[NH+]=C(C)C>>[H:10][N:20]=[C-:21][BH2:11].CC[NH+]=C(C)C 10,11=10,20;20,21=21
6561

---

[H:21][C:8]([H:22])([H:23])[C:1](=[O:2])[C:9]([H:24])([H:25])[H:26].[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[N:5]([H:15])[C:6]([H:16])([H:17])[C:7]([H:18])([H:19])[H:20]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2')
n_N > π^*_C=O CC[NH:10]CC.C[C:20](=[O:21])C>>CC[NH+:10](CC)[C:20](C)(C)[O-:21] 10=20;20,21=21
n_N > π^*_O=C CC[NH:10]CC.C[C:21](=[O:20])C>>CC[NH+:10](CC)[O:20][C-:21](C)C 10=20;20,21=21
6564

---

[H:21][C:8]([H:22])([H:23])[C:1](=[O:2])[C:9]([H:24])([H:25])[H:26].[H:10010][C:10003]([H:10011])([H:10012])[C:10004]([H:10013])([H:10014])[N:10005]([H:10015])[C:10006]([H:10016])([H:10017])[C:10007]([H:10018])([H:10019])[H:10020].[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[N:5]([H:15])[C:6]([H:16])([H:17])[C:7]([H:18])([H:19])[H:20]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10016\tsigma\t10006\t2; 10005\tsigma\t10004\t2')
n_N > π^*_C=O CCNCC.CC[NH:10]CC.C[C:20](=[O:21])C>>CCNCC.CC[NH+:10](CC)[C:20](C)(C)[O-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-C [H:20][CH:21](C)[NH:22][CH2:23]C.CC[NH:10]CC.CC(=O)C>>[H:20][NH+:10](CC)CC.C[CH2-:23].C[CH:21]=[NH:22].CC(=O)C 10=20;20,21=21,22;22,23=23
6565

---

[H:16][C:7]([H:17])([H:18])[C:6]([H:14])([H:15])[N+:4]([H:3])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23])[C:10]([C:11]([H:24])([H:25])[H:26])([C:12]([H:27])([H:28])[H:29])[O-:2].[H:30][C:13]([H:31])([H:32])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O:21]C.CC[NH+](CC)C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[NH+](CC)CC.C[O-:21] 10=20;20,21=21
n_O > σ^*_N-C C[CH2:21][NH+:20](CC)C(C)(C)[O-:10].CO>>C[CH2-:21].CC[NH+:20]1C([O:10]1)(C)C.CO 10=20;20,21=21
6567

---

[H:16][C:7]([H:17])([H:18])[C:6]([H:14])([H:15])[N+:4]([H:3])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23])[C:10]([C:11]([H:24])([H:25])[H:26])([C:12]([H:27])([H:28])[H:29])[O-:2].[H:30][C:13]([H:31])([H:32])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tsigma\t4\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]C.CC[NH+](CC)C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[NH+](CC)CC.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-C [H:20][N+:21]([CH2:22][CH3:23])(CC)C(C)(C)[O-:10].CO>>[H:20][O:10]C(C)(C)[N+:21](=[CH2:22])CC.[CH3-:23].CO 10=20;20,21=21,22;22,23=23
6567

---

[H:33][C:12]([H:34])([H:35])[C:13]([H:36])([H:37])[N:3]([H:38])[C:14]([H:39])([H:40])[C:15]([H:41])([H:42])[H:43].[H:18][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[N+:1]([H:2])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[H:25])[C:8]([C:9]([H:26])([H:27])[H:28])([C:10]([H:29])([H:30])[H:31])[O:11][H:32]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tsigma\t5\t2; 4\tsigma\t16\t2')
n_N > σ^*_H-N [H:20][N+:21](CC)(CC)C(C)(C)O.CC[NH:10]CC>>[H:20][NH+:10](CC)CC.CC[N:21](CC)C(C)(C)O 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])[NH+](CC)C(C)(C)O.CC[NH:10]CC>>[H-:23].[H:20][NH+:10](CC)CC.CC[NH+]([CH:22]=[CH2:21])C(C)(C)O 10=20;20,21=21,22;22,23=23
6570

---

[H:33][C:12]([H:34])([H:35])[C:13]([H:36])([H:37])[N:3]([H:38])[C:14]([H:39])([H:40])[C:15]([H:41])([H:42])[H:43].[H:18][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[N+:1]([H:2])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[H:25])[C:8]([C:9]([H:26])([H:27])[H:28])([C:10]([H:29])([H:30])[H:31])[O:11][H:32]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][N+:21](CC)(CC)C(C)(C)O.CC[NH:10]CC>>[H:20][NH+:10](CC)CC.CC[N:21](CC)C(C)(C)O 10=20;20,21=21
n_N > σ^*_C-N CC[NH:10]CC.CC[NH+:21](CC)[C:20](C)(C)O>>CC[NH:21]CC.CC[NH+:10](CC)[C:20](C)(C)O 10=20;20,21=21
6570

---

[H:33][C:12]([H:34])([H:35])[C:13]([H:36])([H:37])[N:3]([H:38])[C:14]([H:39])([H:40])[C:15]([H:41])([H:42])[H:43].[H:18][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[N+:1]([H:2])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[H:25])[C:8]([C:9]([H:26])([H:27])[H:28])([C:10]([H:29])([H:30])[H:31])[O:11][H:32]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t4\t2')
n_N > σ^*_H-N [H:20][N+:21](CC)(CC)C(C)(C)O.CC[NH:10]CC>>[H:20][NH+:10](CC)CC.CC[N:21](CC)C(C)(C)O 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21](C)[NH+](CC)C(C)(C)O.CC[NH:10]CC>>[H:20][NH+:10](CC)CC.CC[NH+]([CH-:21]C)C(C)(C)O 10=20;20,21=21
6570

---

[H:27][C:8]([H:28])([H:29])[C:9]([H:30])([H:31])[N:10]([C:11]([H:32])([H:33])[C:12]([H:34])([H:35])[H:36])[C:13]([C:14]([H:37])([H:38])[H:39])([C:15]([H:40])([H:41])[H:42])[O:3][H:43].[H:19][C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[N+:5]([H:4])([H:16])[C:6]([H:22])([H:23])[C:7]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '4\tsigma\t5\t2; 1\tsigma\t2\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)CC.CCN(CC)C(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)N(CC)CC.CC[NH:21]CC 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-C [H:20][NH+:21]([CH2:22][CH3:23])CC.CCN(CC)C(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)N(CC)CC.[CH3-:23].CC[NH+:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
6576

---

[H:27][C:8]([H:28])([H:29])[C:9]([H:30])([H:31])[N:10]([C:11]([H:32])([H:33])[C:12]([H:34])([H:35])[H:36])[C:13]([C:14]([H:37])([H:38])[H:39])([C:15]([H:40])([H:41])[H:42])[O:3][H:43].[H:19][C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[N+:5]([H:4])([H:16])[C:6]([H:22])([H:23])[C:7]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)CC.CCN(CC)C(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)N(CC)CC.CC[NH:21]CC 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21][NH2+]CC.CCN(CC)C(C)(C)[OH:10]>>CC[NH2+][CH2-:21].CCN(CC)C(C)(C)[OH+:10][CH3:20] 10=20;20,21=21
6576

---

[H:27][C:8]([H:28])([H:29])[C:9]([H:30])([H:31])[N:10]([C:11]([H:32])([H:33])[C:12]([H:34])([H:35])[H:36])[C:13]([C:14]([H:37])([H:38])[H:39])([C:15]([H:40])([H:41])[H:42])[O:3][H:43].[H:19][C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[N+:5]([H:4])([H:16])[C:6]([H:22])([H:23])[C:7]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '2\tsigma\t19\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)CC.CCN(CC)C(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)N(CC)CC.CC[NH:21]CC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C[NH2+]CC.CCN(CC)C(C)(C)[OH:10]>>[H-:21].CC[NH2+]C[CH2:20][OH+:10]C(C)(C)N(CC)CC 10=20;20,21=21
6576

---

[H:27][C:8]([H:28])([H:29])[C:9]([H:30])([H:31])[N:10]([C:11]([H:32])([H:33])[C:12]([H:34])([H:35])[H:36])[C:13]([C:14]([H:37])([H:38])[H:39])([C:15]([H:40])([H:41])[H:42])[O:3][H:43].[H:19][C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[N+:5]([H:4])([H:16])[C:6]([H:22])([H:23])[C:7]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '10\tsigma\t13\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)CC.CCN(CC)C(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)N(CC)CC.CC[NH:21]CC 10=20;20,21=21
n_O > σ^*_N-C CC[NH2+]CC.CC[N:20](CC)[C:21](C)(C)[OH:10]>>CC[NH2+]CC.CC[N:20](CC)[OH+:10][C-:21](C)C 10=20;20,21=21
6576

---

[H:27][C:8]([H:28])([H:29])[C:9]([H:30])([H:31])[N:10]([C:11]([H:32])([H:33])[C:12]([H:34])([H:35])[H:36])[C:13]([C:14]([H:37])([H:38])[H:39])([C:15]([H:40])([H:41])[H:42])[O:3][H:43].[H:19][C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[N+:5]([H:4])([H:16])[C:6]([H:22])([H:23])[C:7]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('13\tsigma\t10\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)CC.CCN(CC)C(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)N(CC)CC.CC[NH:21]CC 10=20;20,21=21
σ_C-N > σ^*_H-N [H:20][NH+:21](CC)CC.CC[N:11](CC)[C:10](C)(C)O>>[H:20][C:10](C)(C)O.CC[NH:21]CC.CC[N+:11]CC 10,11=10,20;20,21=21
6576

---

[H:27][C:8]([H:28])([H:29])[C:9]([H:30])([H:31])[N:10]([C:11]([H:32])([H:33])[C:12]([H:34])([H:35])[H:36])[C:13]([C:14]([H:37])([H:38])[H:39])([C:15]([H:40])([H:41])[H:42])[O:3][H:43].[H:19][C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[N+:5]([H:4])([H:16])[C:6]([H:22])([H:23])[C:7]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('14\tsigma\t13\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)CC.CCN(CC)C(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)N(CC)CC.CC[NH:21]CC 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21](CC)CC.CCN(CC)[C:11]([CH3:10])(C)O>>[H:20][CH3:10].CC[NH:21]CC.CCN(CC)[C+:11](C)O 10,11=10,20;20,21=21
6576

---

[H:27][C:8]([H:28])([H:29])[C:9]([H:30])([H:31])[N:10]([C:11]([H:32])([H:33])[C:12]([H:34])([H:35])[H:36])[C:13]([C:14]([H:37])([H:38])[H:39])([C:15]([H:40])([H:41])[H:42])[O:3][H:43].[H:10019][C:10002]([H:10020])([H:10021])[C:10001]([H:10017])([H:10018])[N+:10005]([H:10004])([H:10016])[C:10006]([H:10022])([H:10023])[C:10007]([H:10024])([H:10025])[H:10026].[H:19][C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[N+:5]([H:4])([H:16])[C:6]([H:22])([H:23])[C:7]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsigma\t10004\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)CC.CC[NH2+]CC.CCN(CC)C(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)N(CC)CC.CC[NH2+]CC.CC[NH:21]CC 10=20;20,21=21
σ_N-H > σ^*_H-N [H:11][NH+:10](CC)CC.[H:20][NH+:21](CC)CC.CCN(CC)C(C)(C)O>>[H+:11].[H:20][NH+:10](CC)CC.CC[NH:21]CC.CCN(CC)C(C)(C)O 10,11=10,20;20,21=21
6578

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[N:1]([C:6]([H:15])([H:16])[C:7]([H:17])([H:18])[H:19])[C:2]([C:8]([H:20])([H:21])[H:22])([C:9]([H:23])([H:24])[H:25])[O+:3]([H:26])[H:27]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '8\tsigma\t2\t2')
n_N > σ^*_C-O CC[N:10](CC)[C:20](C)(C)[OH2+:21]>>CC[N+:10](=[C:20](C)C)CC.[OH2:21] 10=20;20,21=21
n_N > σ^*_C-C CC[N:10](CC)[C:21]([CH3:20])(C)[OH2+]>>CC[N+:10]([CH3:20])(CC)[C-:21](C)[OH2+] 10=20;20,21=21
6579

---

[H:12][B-:11]([H:13])([H:14])[C:3]#[N:4].[H:20][C:7]([H:21])([H:22])[C:1](=[N+:2]([C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[H:30])[C:8]([H:23])([H:24])[H:25]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '20\tsigma\t7\t2; 1\tpi\t2\t2')
σ_H-B > π^*_C=N [H:10][BH2-:11]C#N.CC[N+:21](=[C:20](C)C)CC>>[H:10][C:20](C)(C)[N:21](CC)CC.[BH2:11]C#N 10,11=10,20;20,21=21
σ_H-B > σ^*_H-C > π^*_C=N [H:10][BH2-:11]C#N.[H:20][CH2:21][C:22](=[N+:23](CC)CC)C>>[H:10][H:20].[BH2:11]C#N.CC[N:23](CC)[C:22](=[CH2:21])C 10,11=10,20;20,21=21,22;22,23=23
6582

---

[H:12][B-:11]([H:13])([H:14])[C:3]#[N:4].[H:19][C:1](=[O:2])[C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:7]([H:20])([H:21])[C:8](=[O:9])[O:10][H:22]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '17\tsigma\t6\t2; 1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH2-:11]C#N.C(C[CH:20]=[O:21])CC(=O)O>>[H:10][CH:20](CCCC(=O)O)[O-:21].[BH2:11]C#N 10,11=10,20;20,21=21
σ_H-B > σ^*_H-C > π^*_C=O [H:10][BH2-:11]C#N.[H:20][CH:21](CCC(=O)O)[CH:22]=[O:23]>>[H:10][H:20].[BH2:11]C#N.C(CC(=O)O)[CH:21]=[CH:22][O-:23] 10,11=10,20;20,21=21,22;22,23=23
6585

---

[H:12][B-:11]([H:13])([H:14])[C:3]#[N:4].[H:19][C:1](=[O:2])[C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:7]([H:20])([H:21])[C:8](=[O:9])[O:10][H:22]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('22\tsigma\t10\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH2-:11]C#N.C(C[CH:20]=[O:21])CC(=O)O>>[H:10][CH:20](CCCC(=O)O)[O-:21].[BH2:11]C#N 10,11=10,20;20,21=21
σ_H-O > π^*_C=O [H:10][O:11]C(=O)CCC[CH:20]=[O:21].[BH3-]C#N>>[H:10][CH:20](CCCC(=O)[O+:11])[O-:21].[BH3-]C#N 10,11=10,20;20,21=21
6585

---

[H:12][C:3]([H:13])([H:14])[O:5][H:1].[H:21][C:8]([H:22])([C:9](=[O:10])[O:11][H:23])[C:4]([H:15])([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '21\tsigma\t8\t2; 4\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O:21]C.C(CC[O-:10])CC(=O)O>>[H:20][O:10]CCCCC(=O)O.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH2:23]C[O-:10])C(=O)O.CO>>[H:20][O:10]C[CH2-:23].CO.[CH2:22]=[CH:21]C(=O)O 10=20;20,21=21,22;22,23=23
6588

---

[H:12][C:3]([H:13])([H:14])[O:5][H:1].[H:21][C:8]([H:22])([C:9](=[O:10])[O:11][H:23])[C:4]([H:15])([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]C.C(CC[O-:10])CC(=O)O>>[H:20][O:10]CCCCC(=O)O.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CO.C(CC[O-:10])[CH2:21][C:20](=O)O>>CO.[CH2-:21]CCC[O:10][C:20](=O)O 10=20;20,21=21
6588

---

[H:12][C:3]([H:13])([H:14])[O:5][H:1].[H:21][C:8]([H:22])([C:9](=[O:10])[O:11][H:23])[C:4]([H:15])([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10\tpi\t9\t2; 8\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.C(CC[O-:10])CC(=O)O>>[H:20][O:10]CCCCC(=O)O.C[O-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O:21]C.[CH2:13](CC[O-])[CH2:12][C:11](=[O:10])O>>[H:20][O:10][C:11](=[CH2:12])O.C[O-:21].[CH2+:13]CC[O-] 10,11=10,20;12,13=11,12;20,21=21
6588

---

[H:12][C:3]([H:13])([H:14])[O:5][H:1].[H:21][C:8]([H:22])([C:9](=[O:10])[O:11][H:23])[C:4]([H:15])([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('11\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.C(CC[O-:10])CC(=O)O>>[H:20][O:10]CCCCC(=O)O.C[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]C.C(CC[O-])C[C:11](=O)[OH:10]>>[H:20][OH:10].C[O-:21].C(CC[O-])C[C+:11]=O 10,11=10,20;20,21=21
6588

---

[H:12][C:3]([H:13])([H:14])[O:5][H:1].[H:21][C:8]([H:22])([C:9](=[O:10])[O:11][H:23])[C:4]([H:15])([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('17\tsigma\t6\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.C(CC[O-:10])CC(=O)O>>[H:20][O:10]CCCCC(=O)O.C[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](CCC(=O)O)C[O-].[H:20][O:21]C>>[H:20][H:10].C[O-:21].C(CC(=O)O)[CH+:11]C[O-] 10,11=10,20;20,21=21
6588

---

[H:10012][C:10003]([H:10013])([H:10014])[O:10005][H:10001].[H:12][C:3]([H:13])([H:14])[O:5][H:1].[H:21][C:8]([H:22])([C:9](=[O:10])[O:11][H:23])[C:4]([H:15])([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsigma\t10001\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.CO.C(CC[O-:10])CC(=O)O>>[H:20][O:10]CCCCC(=O)O.CO.C[O-:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][O:10]C.[H:20][O:21]C.C(CC[O-])CC(=O)O>>[H+:11].[H:20][O:10]C.C[O-:21].C(CC[O-])CC(=O)O 10,11=10,20;20,21=21
6590

---

[H:16][C:4]([H:17])([H:18])[C@:6]([H:7])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[C:10](=[O:11])[O:12][H:23])[O-:2].[H:13][C:3]([H:14])([H:15])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2; 4\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][O:21]C.C[C@H](CCC(=O)O)[O-:10]>>[H:20][O:10][C@H](C)CCC(=O)O.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][C@:21]([H:20])(CCC(=O)O)[O-:10].CO>>[H-:23].[H:20][O:10][C@:21](=[CH2:22])CCC(=O)O.CO 10=20;20,21=21,22;22,23=23
6594

---

[H:16][C:4]([H:17])([H:18])[C@:6]([H:7])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[C:10](=[O:11])[O:12][H:23])[O-:2].[H:13][C:3]([H:14])([H:15])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]C.C[C@H](CCC(=O)O)[O-:10]>>[H:20][O:10][C@H](C)CCC(=O)O.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H]([CH2:21][CH2:20]C(=O)O)[O-:10].CO>>C[C@H]([CH2-:21])[O:10][CH2:20]C(=O)O.CO 10=20;20,21=21
6594

---

[H:16][C:4]([H:17])([H:18])[C@:6]([H:7])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[C:10](=[O:11])[O:12][H:23])[O-:2].[H:13][C:3]([H:14])([H:15])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '21\tsigma\t9\t2; 10\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]C.C[C@H](CCC(=O)O)[O-:10]>>[H:20][O:10][C@H](C)CCC(=O)O.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C[C@@H](C)[O-:10])[C:22](=O)[OH:23].CO>>[H:20][O:10][C@H](C)C[CH:21]=[C:22]=O.CO.[OH-:23] 10=20;20,21=21,22;22,23=23
6594

---

[H:16][C:4]([H:17])([H:18])[C@@:6]([H:7])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[C:10](=[O:11])[O:12][H:23])[O-:2].[H:13][C:3]([H:14])([H:15])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '5\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C.C[C@@H](CCC(=O)O)[O-:10]>>[H:20][O:10][C@@H](C)CCC(=O)O.C[O-:21] 10=20;20,21=21
n_O > σ^*_O-C C[C@@H](CCC(=O)O)[O-:10].[CH3:21][OH:20]>>[CH3-:21].C[C@@H](CCC(=O)O)[O:10][OH:20] 10=20;20,21=21
6597

---

[H:16][C:4]([H:17])([H:18])[C@@:6]([H:7])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[C:10](=[O:11])[O:12][H:23])[O-:2].[H:13][C:3]([H:14])([H:15])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]C.C[C@@H](CCC(=O)O)[O-:10]>>[H:20][O:10][C@@H](C)CCC(=O)O.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@H:20]([CH2:21]CC(=O)O)[O-:10].CO>>C[C@H:20]=[O:10].CO.[CH2-:21]CC(=O)O 10=20;20,21=21
6597

---

[H:16][C:4]([H:17])([H:18])[C@@:6]([H:7])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[C:10](=[O:11])[O:12][H:23])[O-:2].[H:13][C:3]([H:14])([H:15])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '21\tsigma\t9\t2; 8\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O:21]C.C[C@@H](CCC(=O)O)[O-:10]>>[H:20][O:10][C@@H](C)CCC(=O)O.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]([CH:21]([H:20])C(=O)O)[C@H](C)[O-:10].CO>>[H-:23].[H:20][O:10][C@@H](C)[CH:22]=[CH:21]C(=O)O.CO 10=20;20,21=21,22;22,23=23
6597

---

[H:16][C:4]([H:17])([H:18])[C@@:6]([H:7])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[C:10](=[O:11])[O:12][H:23])[O-:2].[H:13][C:3]([H:14])([H:15])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10\tpi\t11\t2')
n_O > σ^*_H-O [H:20][O:21]C.C[C@@H](CCC(=O)O)[O-:10]>>[H:20][O:10][C@@H](C)CCC(=O)O.C[O-:21] 10=20;20,21=21
n_O > π^*_C=O C[C@@H](CC[C:20](=[O:21])O)[O-:10].CO>>C[C@H]1CC[C:20]([O:10]1)(O)[O-:21].CO 10=20;20,21=21
6597

---

[H:16][C:4]([H:17])([H:18])[C@@:6]([H:7])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[C:10](=[O:11])[O:12][H:23])[O-:2].[H:13][C:3]([H:14])([H:15])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '21\tsigma\t9\t2; 10\tpi\t11\t2')
n_O > σ^*_H-O [H:20][O:21]C.C[C@@H](CCC(=O)O)[O-:10]>>[H:20][O:10][C@@H](C)CCC(=O)O.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C[C@H](C)[O-:10])[C:22](=[O:23])O.CO>>[H:20][O:10][C@@H](C)C[CH:21]=[C:22](O)[O-:23].CO 10=20;20,21=21,22;22,23=23
6597

---

[H:16][C:4]([H:17])([H:18])[C@@:6]([H:7])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[C:10](=[O:11])[O:12][H:23])[O-:2].[H:13][C:3]([H:14])([H:15])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]C.C[C@@H](CCC(=O)O)[O-:10]>>[H:20][O:10][C@@H](C)CCC(=O)O.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@@H](CC[C:20](=O)[OH:21])[O-:10].CO>>C[C@H]1CC[C:20](=O)[O:10]1.CO.[OH-:21] 10=20;20,21=21
6597

---

[H:16][C:4]([H:17])([H:18])[C@@:6]([H:7])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[C:10](=[O:11])[O:12][H:23])[O-:2].[H:13][C:3]([H:14])([H:15])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '21\tsigma\t9\t2; 10\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]C.C[C@@H](CCC(=O)O)[O-:10]>>[H:20][O:10][C@@H](C)CCC(=O)O.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C[C@H](C)[O-:10])[C:22](=O)[OH:23].CO>>[H:20][O:10][C@@H](C)C[CH:21]=[C:22]=O.CO.[OH-:23] 10=20;20,21=21,22;22,23=23
6597

---

[H:12][B-:11]([H:7])([H:8])[C:3]#[N:4].[H:9][C:5](=[C:6]([H:13])[C:1](=[O:2])[H:14])[H:10]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('3\tsigma\t11\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH2-:11]C#N.C=C[CH:20]=[O:21]>>[H:10][CH:20](C=C)[O-:21].[BH2:11]C#N 10,11=10,20;20,21=21
σ_C-B > π^*_C=O [BH3-:11][C:10]#N.C=C[CH:20]=[O:21]>>[BH3:11].C=C[CH:20]([C:10]#N)[O-:21] 10,11=10,20;20,21=21
6600

---

[H:12][B-:11]([H:7])([H:8])[C:3]#[N:4].[H:9][C:5](=[C:6]([H:13])[C:1](=[O:2])[H:14])[H:10]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('9\tsigma\t5\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH2-:11]C#N.C=C[CH:20]=[O:21]>>[H:10][CH:20](C=C)[O-:21].[BH2:11]C#N 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11]=C[CH:20]=[O:21].[BH3-]C#N>>[H:10][CH:20](C=[CH+:11])[O-:21].[BH3-]C#N 10,11=10,20;20,21=21
6600

---

[H:11][C:4](=[C:6]([H:13])[C:7]([H:14])([H:15])[O-:2])[H:12].[H:8][C:3]([H:9])([H:10])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]C.C=CC[O-:10]>>[H:20][O:10]CC=C.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]=CC[O-:10].CO>>[H-:21].CO.C1C=[CH:20][O:10]1 10=20;20,21=21
6603

---

[H:11][C:4](=[C:6]([H:13])[C:7]([H:14])([H:15])[O-:2])[H:12].[H:8][C:3]([H:9])([H:10])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('11\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.C=CC[O-:10]>>[H:20][O:10]CC=C.C[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]=CC[O-].[H:20][O:21]C>>[H:10][H:20].C[O-:21].[CH+:11]=CC[O-] 10,11=10,20;20,21=21
6603

---

[H:15][C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[N+:4]([H:3])([H:12])[C:8]([C:9]([H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O-:2].[H:24][C:11]([H:25])([H:26])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]C.CC[NH2+]C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[NH2+]CC.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)[NH2+]C(C)(C)[O-:10].CO>>[H-:21].C[CH:20]1[NH2+]C([O:10]1)(C)C.CO 10=20;20,21=21
6609

---

[H:15][C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[N+:4]([H:3])([H:12])[C:8]([C:9]([H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O-:2].[H:24][C:11]([H:25])([H:26])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O:21]C.CC[NH2+]C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[NH2+]CC.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21][NH2+]C(C)(C)[O-:10].CO>>CC(C)([NH2+][CH2-:21])[O:10][CH3:20].CO 10=20;20,21=21
6609

---

[H:15][C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[N+:4]([H:3])([H:12])[C:8]([C:9]([H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O-:2].[H:24][C:11]([H:25])([H:26])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '24\tsigma\t11\t2; 5\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O:21]C.CC[NH2+]C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[NH2+]CC.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-H [H:20][CH2:21][O:22][H:23].CC[NH2+]C(C)(C)[O-:10]>>[H-:23].[H:20][O:10]C(C)(C)[NH2+]CC.[CH2:21]=[O:22] 10=20;20,21=21,22;22,23=23
6609

---

[H:15][C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[N+:4]([H:3])([H:12])[C:8]([C:9]([H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O-:2].[H:24][C:11]([H:25])([H:26])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '15\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]C.CC[NH2+]C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[NH2+]CC.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[NH2+]C(C)(C)[O-:10].CO>>[H:20][O:10]C(C)(C)[NH2+]C[CH2-:21].CO 10=20;20,21=21
6609

---

[H:15][C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[N+:4]([H:3])([H:12])[C:8]([C:9]([H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O-:2].[H:24][C:11]([H:25])([H:26])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.CC[NH2+]C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[NH2+]CC.C[O-:21] 10=20;20,21=21
σ_H-N > σ^*_H-O [H:10][NH+:11](CC)C(C)(C)[O-].[H:20][O:21]C>>[H:10][H:20].CC[NH+2:11]C(C)(C)[O-].C[O-:21] 10,11=10,20;20,21=21
6609

---

[H:15][C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[N+:4]([H:3])([H:12])[C:8]([C:9]([H:18])([H:19])[H:20])([C:10]([H:21])([H:22])[H:23])[O-:2].[H:24][C:11]([H:25])([H:26])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tsigma\t7\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.CC[NH2+]C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[NH2+]CC.C[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]C.[CH3:11][CH2:10][NH2+]C(C)(C)[O-]>>[H:20][CH2:10][NH2+]C(C)(C)[O-].[CH3+:11].C[O-:21] 10,11=10,20;20,21=21
6609

---

[H:25][C:10]([H:26])([H:27])[C:11]([H:28])([H:29])[N:3]([H:30])[H:31].[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C:6]([C:7]([H:18])([H:19])[H:20])([C:8]([H:21])([H:22])[H:23])[O:9][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)C(C)(C)O.CC[NH2:10]>>[H:20][NH2+:10]CC.CC[NH:21]C(C)(C)O 10=20;20,21=21
n_N > σ^*_C-C [CH3:20][CH2:21][NH2:10].CC[NH2+]C(C)(C)O>>CC[NH2+]C(C)(C)O.[CH3:20][NH2+:10][CH2-:21] 10=20;20,21=21
6612

---

[H:25][C:10]([H:26])([H:27])[C:11]([H:28])([H:29])[N:3]([H:30])[H:31].[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C:6]([C:7]([H:18])([H:19])[H:20])([C:8]([H:21])([H:22])[H:23])[O:9][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)C(C)(C)O.CC[NH2:10]>>[H:20][NH2+:10]CC.CC[NH:21]C(C)(C)O 10=20;20,21=21
σ_O-C > σ^*_H-N [H:20][NH+:21](CC)[C:11](C)(C)[OH:10].CCN>>[H:20][OH:10].CCN.CC[NH:21][C+:11](C)C 10,11=10,20;20,21=21
6612

---

[H:25][C:10]([H:26])([H:27])[C:11]([H:28])([H:29])[N:3]([H:30])[H:31].[H:10015][C:10005]([H:10016])([H:10017])[C:10004]([H:10013])([H:10014])[N+:10001]([H:10002])([H:10012])[C:10006]([C:10007]([H:10018])([H:10019])[H:10020])([C:10008]([H:10021])([H:10022])[H:10023])[O:10009][H:10024].[H:15][C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[N+:1]([H:2])([H:12])[C:6]([C:7]([H:18])([H:19])[H:20])([C:8]([H:21])([H:22])[H:23])[O:9][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21](CC)C(C)(C)O.CC[NH2:10].CC[NH2+]C(C)(C)O>>[H:20][NH2+:10]CC.CC[NH2+]C(C)(C)O.CC[NH:21]C(C)(C)O 10=20;20,21=21
σ_H-N > σ^*_H-N [H:10][NH+:11](CC)C(C)(C)O.[H:20][NH+:21](CC)C(C)(C)O.CCN>>[H:10][H:20].CCN.CC[NH:21]C(C)(C)O.CC[NH+2:11]C(C)(C)O 10,11=10,20;20,21=21
6614

---

[H:29][C:10]([H:30])([H:31])[C:11]([H:32])([H:33])[N:12]([H:34])[C:13]([C:14]([H:35])([H:36])[H:37])([C:15]([H:38])([H:39])[H:40])[O:3][H:41].[H:19][C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[N+:5]([H:4])([H:16])[C:6]([C:7]([H:22])([H:23])[H:24])([C:8]([H:25])([H:26])[H:27])[O:9][H:28]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('19\tsigma\t2\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)C(C)(C)O.CCNC(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)NCC.CC[NH:21]C(C)(C)O 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH2:11]C[NH+:21]([H:20])C(C)(C)O.CCNC(C)(C)O>>[H:10][H:20].CCNC(C)(C)O.CC(C)([NH:21]C[CH2+:11])O 10,11=10,20;20,21=21
6615

---

[H:19][C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[N:8]([H:24])[C:9]([C:10]([H:25])([H:26])[H:27])([C:11]([H:28])([H:29])[H:30])[O:3][H:31].[H:16][C:2]([H:17])([H:18])[C:1]([H:14])([H:15])[N+:5]([H:4])([H:12])[H:13]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('9\tsigma\t10\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CC.CCNC(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)NCC.CC[NH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH2+:21]CC.CCN[C:10]([CH3:11])(C)O>>[H:20][C:10](C)(NCC)O.[CH3+:11].CC[NH2:21] 10,11=10,20;20,21=21
6618

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[N:1]([H:13])[C:2]([C:6]([H:14])([H:15])[H:16])([C:7]([H:17])([H:18])[H:19])[O+:3]([H:20])[H:21]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '4\tsigma\t8\t2')
n_N > σ^*_C-O CC[NH:10][C:20](C)(C)[OH2+:21]>>CC[NH+:10]=[C:20](C)C.[OH2:21] 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20]C[NH:10]C(C)(C)[OH2+]>>[H-:21].CC(C)([NH+:10]1[CH2:20]C1)[OH2+] 10=20;20,21=21
6621

---

[H:12][B-:11]([H:23])([H:24])[C:8]#[N:9].[H:10][C:4]([H:13])([H:14])[C:1](=[N+:2]([H:3])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22])[C:5]([H:15])([H:16])[H:17]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('7\tsigma\t20\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=N [H:10][BH2-:11]C#N.CC[NH+:21]=[C:20](C)C>>[H:10][C:20](C)(C)[NH:21]CC.[BH2:11]C#N 10,11=10,20;20,21=21
σ_C-H > π^*_C=N [H:11][CH2:10]C[NH+:21]=[C:20](C)C.[BH3-]C#N>>[H+:11].[BH3-]C#N.C[C:20]1([CH2:10]C[NH:21]1)C 10,11=10,20;20,21=21
6624

---

[H:21][C:8]([H:22])([H:23])[C:1](=[O:2])[C:9]([H:24])([H:25])[H:26].[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[N:5]([H:15])[C:6]([H:16])([H:17])[C:7]([H:18])([H:19])[H:20]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_N > π^*_C=O CC[NH:10]CC.C[C:20](=[O:21])C>>CC[NH+:10](CC)[C:20](C)(C)[O-:21] 10=20;20,21=21
n_N > σ^*_C-C CC[NH:10]CC.[CH3:20][C:21](=O)C>>CC[NH+:10]([CH3:20])CC.C[C-:21]=O 10=20;20,21=21
6627

---

[H:16][C:7]([H:17])([H:18])[C:6]([H:14])([H:15])[N+:4]([H:3])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23])[C:10]([C:11]([H:24])([H:25])[H:26])([C:12]([H:27])([H:28])[H:29])[O-:2].[H:30][C:13]([H:31])([H:32])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O:21]C.CC[NH+](CC)C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[NH+](CC)CC.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21][NH+](CC)C(C)(C)[O-:10].CO>>CC[NH+]([CH2-:21])C(C)(C)[O:10][CH3:20].CO 10=20;20,21=21
6630

---

[H:16][C:7]([H:17])([H:18])[C:6]([H:14])([H:15])[N+:4]([H:3])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23])[C:10]([C:11]([H:24])([H:25])[H:26])([C:12]([H:27])([H:28])[H:29])[O-:2].[H:30][C:13]([H:31])([H:32])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '24\tsigma\t11\t2; 10\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]C.CC[NH+](CC)C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[NH+](CC)CC.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][CH2:21][C:22](C)([NH+:23](CC)CC)[O-:10].CO>>[H:20][O:10][C:22](=[CH2:21])C.CC[NH:23]CC.CO 10=20;20,21=21,22;22,23=23
6630

---

[H:16][C:7]([H:17])([H:18])[C:6]([H:14])([H:15])[N+:4]([H:3])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23])[C:10]([C:11]([H:24])([H:25])[H:26])([C:12]([H:27])([H:28])[H:29])[O-:2].[H:30][C:13]([H:31])([H:32])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10\tsigma\t2\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.CC[NH+](CC)C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[NH+](CC)CC.C[O-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O:21]C.CC[NH+](CC)[C:10](C)(C)[O-:11]>>[H:20][C:10](C)(C)[NH+](CC)CC.C[O-:21].[O:11] 10,11=10,20;20,21=21
6630

---

[H:16][C:7]([H:17])([H:18])[C:6]([H:14])([H:15])[N+:4]([H:3])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23])[C:10]([C:11]([H:24])([H:25])[H:26])([C:12]([H:27])([H:28])[H:29])[O-:2].[H:30][C:13]([H:31])([H:32])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('14\tsigma\t6\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.CC[NH+](CC)C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[NH+](CC)CC.C[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)[NH+](CC)C(C)(C)[O-].[H:20][O:21]C>>[H:10][H:20].CC[NH+]([CH+:11]C)C(C)(C)[O-].C[O-:21] 10,11=10,20;20,21=21
6630

---

[H:10016][C:10007]([H:10017])([H:10018])[C:10006]([H:10014])([H:10015])[N+:10004]([H:10003])([C:10008]([H:10019])([H:10020])[C:10009]([H:10021])([H:10022])[H:10023])[C:10010]([C:10011]([H:10024])([H:10025])[H:10026])([C:10012]([H:10027])([H:10028])[H:10029])[O-:10002].[H:16][C:7]([H:17])([H:18])[C:6]([H:14])([H:15])[N+:4]([H:3])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23])[C:10]([C:11]([H:24])([H:25])[H:26])([C:12]([H:27])([H:28])[H:29])[O-:2].[H:30][C:13]([H:31])([H:32])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10010\t2')
n_O > σ^*_H-O [H:20][O:21]C.CC[NH+](CC)C(C)(C)[O-].CC[NH+](CC)C(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)[NH+](CC)CC.CC[NH+](CC)C(C)(C)[O-].C[O-:21] 10=20;20,21=21
n_O > σ^*_O-C CC[NH+](CC)[C:21](C)(C)[O-:20].CC[NH+](CC)C(C)(C)[O-:10].CO>>CC[NH+](CC)[C-:21](C)C.CC[NH+](CC)C(C)(C)[O:10][O-:20].CO 10=20;20,21=21
6631

---

[H:16][C:7]([H:17])([H:18])[C:6]([H:14])([H:15])[N+:4]([H:3])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[H:23])[C:10]([C:11]([H:24])([H:25])[H:26])([C:12]([H:27])([H:28])[H:29])[O-:2].[H:10030][C:10013]([H:10031])([H:10032])[O:10005][H:10001].[H:30][C:13]([H:31])([H:32])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.CC[NH+](CC)C(C)(C)[O-:10].CO>>[H:20][O:10]C(C)(C)[NH+](CC)CC.CO.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]C.CC[NH+](CC)C(C)(C)[O-].C[OH:10]>>[H:20][OH+:10]C.CC[NH+](CC)C(C)(C)[O-].C[O-:21] 10=20;20,21=21
6632

---

[H:33][C:12]([H:34])([H:35])[C:13]([H:36])([H:37])[N:3]([H:38])[C:14]([H:39])([H:40])[C:15]([H:41])([H:42])[H:43].[H:18][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[N+:1]([H:2])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[H:25])[C:8]([C:9]([H:26])([H:27])[H:28])([C:10]([H:29])([H:30])[H:31])[O:11][H:32]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_N > σ^*_H-N [H:20][N+:21](CC)(CC)C(C)(C)O.CC[NH:10]CC>>[H:20][NH+:10](CC)CC.CC[N:21](CC)C(C)(C)O 10=20;20,21=21
n_N > σ^*_N-C CC[NH:10]CC.C[CH2:21][NH+:20](CC)C(C)(C)O>>C[CH2-:21].CC[NH+:10](CC)[NH+:20](CC)C(C)(C)O 10=20;20,21=21
6633

---

[H:33][C:12]([H:34])([H:35])[C:13]([H:36])([H:37])[N:3]([H:38])[C:14]([H:39])([H:40])[C:15]([H:41])([H:42])[H:43].[H:18][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[N+:1]([H:2])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[H:25])[C:8]([C:9]([H:26])([H:27])[H:28])([C:10]([H:29])([H:30])[H:31])[O:11][H:32]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 8\tsigma\t11\t2')
n_N > σ^*_H-N [H:20][N+:21](CC)(CC)C(C)(C)O.CC[NH:10]CC>>[H:20][NH+:10](CC)CC.CC[N:21](CC)C(C)(C)O 10=20;20,21=21
n_N > σ^*_H-N > σ^*_C-O [H:20][N+:21](CC)(CC)[C:22](C)(C)[OH:23].CC[NH:10]CC>>[H:20][NH+:10](CC)CC.CC[N+:21](=[C:22](C)C)CC.[OH-:23] 10=20;20,21=21,22;22,23=23
6633

---

[H:33][C:12]([H:34])([H:35])[C:13]([H:36])([H:37])[N:3]([H:38])[C:14]([H:39])([H:40])[C:15]([H:41])([H:42])[H:43].[H:18][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[N+:1]([H:2])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[H:25])[C:8]([C:9]([H:26])([H:27])[H:28])([C:10]([H:29])([H:30])[H:31])[O:11][H:32]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t33\t2')
n_N > σ^*_H-N [H:20][N+:21](CC)(CC)C(C)(C)O.CC[NH:10]CC>>[H:20][NH+:10](CC)CC.CC[N:21](CC)C(C)(C)O 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20]C[NH:10]CC.CC[NH+](CC)C(C)(C)O>>[H-:21].CC[NH+:10]1[CH2:20]C1.CC[NH+](CC)C(C)(C)O 10=20;20,21=21
6633

---

[H:33][C:12]([H:34])([H:35])[C:13]([H:36])([H:37])[N:3]([H:38])[C:14]([H:39])([H:40])[C:15]([H:41])([H:42])[H:43].[H:18][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[N+:1]([H:2])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[H:25])[C:8]([C:9]([H:26])([H:27])[H:28])([C:10]([H:29])([H:30])[H:31])[O:11][H:32]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('32\tsigma\t11\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][N+:21](CC)(CC)C(C)(C)O.CC[NH:10]CC>>[H:20][NH+:10](CC)CC.CC[N:21](CC)C(C)(C)O 10=20;20,21=21
σ_H-O > σ^*_H-N [H:20][N+:21](CC)(CC)C(C)(C)[O:11][H:10].CCNCC>>[H:20][H:10].CCNCC.CC[N:21](CC)C(C)(C)[O+:11] 10,11=10,20;20,21=21
6633

---

[H:10033][C:10012]([H:10034])([H:10035])[C:10013]([H:10036])([H:10037])[N:10003]([H:10038])[C:10014]([H:10039])([H:10040])[C:10015]([H:10041])([H:10042])[H:10043].[H:33][C:12]([H:34])([H:35])[C:13]([H:36])([H:37])[N:3]([H:38])[C:14]([H:39])([H:40])[C:15]([H:41])([H:42])[H:43].[H:18][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[N+:1]([H:2])([C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[H:25])[C:8]([C:9]([H:26])([H:27])[H:28])([C:10]([H:29])([H:30])[H:31])[O:11][H:32]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10036\tsigma\t10013\t2; 10003\tsigma\t10038\t2')
n_N > σ^*_H-N [H:20][N+:21](CC)(CC)C(C)(C)O.CCNCC.CC[NH:10]CC>>[H:20][NH+:10](CC)CC.CCNCC.CC[N:21](CC)C(C)(C)O 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-H [H:20][CH:21](C)[N:22]([H:23])CC.CC[NH:10]CC.CC[NH+](CC)C(C)(C)O>>[H-:23].[H:20][NH+:10](CC)CC.CC[N:22]=[CH:21]C.CC[NH+](CC)C(C)(C)O 10=20;20,21=21,22;22,23=23
6634

---

[H:37][C:12]([H:38])([H:39])[C:13]([H:40])([H:41])[N:14]([C:15]([H:42])([H:43])[C:16]([H:44])([H:45])[H:46])[C:17]([C:18]([H:47])([H:48])[H:49])([C:19]([H:50])([H:51])[H:52])[O:3][H:53].[H:22][C:2]([H:23])([H:24])[C:1]([H:20])([H:21])[N+:5]([H:4])([C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[H:29])[C:8]([C:9]([H:30])([H:31])[H:32])([C:10]([H:33])([H:34])[H:35])[O:11][H:36]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('14\tsigma\t13\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][N+:21](CC)(CC)C(C)(C)O.CCN(CC)C(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)N(CC)CC.CC[N:21](CC)C(C)(C)O 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][N+:21](CC)(CC)C(C)(C)O.C[CH2:11][N:10](CC)C(C)(C)O>>[H:20][N:10](CC)C(C)(C)O.C[CH2+:11].CC[N:21](CC)C(C)(C)O 10,11=10,20;20,21=21
6636

---

[H:37][C:12]([H:38])([H:39])[C:13]([H:40])([H:41])[N:14]([C:15]([H:42])([H:43])[C:16]([H:44])([H:45])[H:46])[C:17]([C:18]([H:47])([H:48])[H:49])([C:19]([H:50])([H:51])[H:52])[O:3][H:53].[H:10022][C:10002]([H:10023])([H:10024])[C:10001]([H:10020])([H:10021])[N+:10005]([H:10004])([C:10006]([H:10025])([H:10026])[C:10007]([H:10027])([H:10028])[H:10029])[C:10008]([C:10009]([H:10030])([H:10031])[H:10032])([C:10010]([H:10033])([H:10034])[H:10035])[O:10011][H:10036].[H:22][C:2]([H:23])([H:24])[C:1]([H:20])([H:21])[N+:5]([H:4])([C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[H:29])[C:8]([C:9]([H:30])([H:31])[H:32])([C:10]([H:33])([H:34])[H:35])[O:11][H:36]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsigma\t10004\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][N+:21](CC)(CC)C(C)(C)O.CC[NH+](CC)C(C)(C)O.CCN(CC)C(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)N(CC)CC.CC[NH+](CC)C(C)(C)O.CC[N:21](CC)C(C)(C)O 10=20;20,21=21
σ_N-H > σ^*_H-N [H:11][N+:10](CC)(CC)C(C)(C)O.[H:20][N+:21](CC)(CC)C(C)(C)O.CCN(CC)C(C)(C)O>>[H+:11].[H:20][N+:10](CC)(CC)C(C)(C)O.CCN(CC)C(C)(C)O.CC[N:21](CC)C(C)(C)O 10,11=10,20;20,21=21
6638

---

[H:37][C:12]([H:38])([H:39])[C:13]([H:40])([H:41])[N:14]([C:15]([H:42])([H:43])[C:16]([H:44])([H:45])[H:46])[C:17]([C:18]([H:47])([H:48])[H:49])([C:19]([H:50])([H:51])[H:52])[O:3][H:53].[H:10022][C:10002]([H:10023])([H:10024])[C:10001]([H:10020])([H:10021])[N+:10005]([H:10004])([C:10006]([H:10025])([H:10026])[C:10007]([H:10027])([H:10028])[H:10029])[C:10008]([C:10009]([H:10030])([H:10031])[H:10032])([C:10010]([H:10033])([H:10034])[H:10035])[O:10011][H:10036].[H:22][C:2]([H:23])([H:24])[C:1]([H:20])([H:21])[N+:5]([H:4])([C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[H:29])[C:8]([C:9]([H:30])([H:31])[H:32])([C:10]([H:33])([H:34])[H:35])[O:11][H:36]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10005\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][N+:21](CC)(CC)C(C)(C)O.CC[NH+](CC)C(C)(C)O.CCN(CC)C(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)N(CC)CC.CC[NH+](CC)C(C)(C)O.CC[N:21](CC)C(C)(C)O 10=20;20,21=21
σ_H-N > σ^*_H-N [H:10][N+:11](CC)(CC)C(C)(C)O.[H:20][N+:21](CC)(CC)C(C)(C)O.CCN(CC)C(C)(C)O>>[H:10][H:20].CCN(CC)C(C)(C)O.CC[N:21](CC)C(C)(C)O.CC[N+2:11](CC)C(C)(C)O 10,11=10,20;20,21=21
6638

---

[H:27][C:8]([H:28])([H:29])[C:9]([H:30])([H:31])[N:10]([C:11]([H:32])([H:33])[C:12]([H:34])([H:35])[H:36])[C:13]([C:14]([H:37])([H:38])[H:39])([C:15]([H:40])([H:41])[H:42])[O:3][H:43].[H:19][C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[N+:5]([H:4])([H:16])[C:6]([H:22])([H:23])[C:7]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)CC.CCN(CC)C(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)N(CC)CC.CC[NH:21]CC 10=20;20,21=21
n_O > σ^*_C-C CC[NH2+]CC.[CH3:21][CH2:20]N(CC)C(C)(C)[OH:10]>>[CH3-:21].CC[NH2+]CC.CCN1[CH2:20][OH+:10]C1(C)C 10=20;20,21=21
6639

---

[H:27][C:8]([H:28])([H:29])[C:9]([H:30])([H:31])[N:10]([C:11]([H:32])([H:33])[C:12]([H:34])([H:35])[H:36])[C:13]([C:14]([H:37])([H:38])[H:39])([C:15]([H:40])([H:41])[H:42])[O:3][H:43].[H:19][C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[N+:5]([H:4])([H:16])[C:6]([H:22])([H:23])[C:7]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '14\tsigma\t13\t2')
n_O > σ^*_H-N [H:20][NH+:21](CC)CC.CCN(CC)C(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)N(CC)CC.CC[NH:21]CC 10=20;20,21=21
n_O > σ^*_C-C CC[NH2+]CC.CCN(CC)[C:21]([CH3:20])(C)[OH:10]>>CC[NH2+]CC.CCN(CC)[C-:21](C)[OH+:10][CH3:20] 10=20;20,21=21
6639

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[N:1]([C:6]([H:15])([H:16])[C:7]([H:17])([H:18])[H:19])[C:2]([C:8]([H:20])([H:21])[H:22])([C:9]([H:23])([H:24])[H:25])[O+:3]([H:26])[H:27]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '26\tsigma\t3\t2; 2\tsigma\t8\t2')
n_N > σ^*_C-O CC[N:10](CC)[C:20](C)(C)[OH2+:21]>>CC[N+:10](=[C:20](C)C)CC.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-O > σ^*_C-C [H:20][OH+:21][C:22]([CH3:23])(C)[N:10](CC)CC>>[H:20][N+:10](CC)(CC)[C:22](=[OH+:21])C.[CH3-:23] 10=20;20,21=21,22;22,23=23
6642

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[N:1]([C:6]([H:15])([H:16])[C:7]([H:17])([H:18])[H:19])[C:2]([C:8]([H:20])([H:21])[H:22])([C:9]([H:23])([H:24])[H:25])[O+:3]([H:26])[H:27]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('4\tsigma\t10\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O CC[N:10](CC)[C:20](C)(C)[OH2+:21]>>CC[N+:10](=[C:20](C)C)CC.[OH2:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10]CN(CC)[C:20](C)(C)[OH2+:21]>>[H+:11].CCN1C[CH2:10][C:20]1(C)C.[OH2:21] 10,11=10,20;20,21=21
6642

---

[H:10010][C:10004]([H:10011])([H:10012])[C:10005]([H:10013])([H:10014])[N:10001]([C:10006]([H:10015])([H:10016])[C:10007]([H:10017])([H:10018])[H:10019])[C:10002]([C:10008]([H:10020])([H:10021])[H:10022])([C:10009]([H:10023])([H:10024])[H:10025])[O+:10003]([H:10026])[H:10027].[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[N:1]([C:6]([H:15])([H:16])[C:7]([H:17])([H:18])[H:19])[C:2]([C:8]([H:20])([H:21])[H:22])([C:9]([H:23])([H:24])[H:25])[O+:3]([H:26])[H:27]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '10001\tsigma\t10002\t2')
n_N > σ^*_C-O CCN(CC)C(C)(C)[OH2+].CC[N:10](CC)[C:20](C)(C)[OH2+:21]>>CCN(CC)C(C)(C)[OH2+].CC[N+:10](=[C:20](C)C)CC.[OH2:21] 10=20;20,21=21
n_N > σ^*_N-C CC[N:20](CC)[C:21](C)(C)[OH2+].CC[N:10](CC)C(C)(C)[OH2+]>>CC[N:20](CC)[N+:10](CC)(CC)C(C)(C)[OH2+].C[C-:21](C)[OH2+] 10=20;20,21=21
6643

---

[H:12][B-:11]([H:13])([H:14])[C:3]#[N:4].[H:20][C:7]([H:21])([H:22])[C:1](=[N+:2]([C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[H:30])[C:8]([H:23])([H:24])[H:25]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '20\tsigma\t7\t2; 1\tpi\t2\t2')
σ_H-B > π^*_C=N [H:10][BH2-:11]C#N.CC[N+:21](=[C:20](C)C)CC>>[H:10][C:20](C)(C)[N:21](CC)CC.[BH2:11]C#N 10,11=10,20;20,21=21
σ_H-B > σ^*_H-C > π^*_C=N [H:10][BH2-:11]C#N.[H:20][CH2:21][C:22](=[N+:23](CC)CC)C>>[H:10][H:20].[BH2:11]C#N.CC[N:23](CC)[C:22](=[CH2:21])C 10,11=10,20;20,21=21,22;22,23=23
6645

---

[H:12][B-:11]([H:13])([H:14])[C:3]#[N:4].[H:10020][C:10007]([H:10021])([H:10022])[C:10001](=[N+:10002]([C:10006]([H:10018])([H:10019])[C:10005]([H:10015])([H:10016])[H:10017])[C:10009]([H:10026])([H:10027])[C:10010]([H:10028])([H:10029])[H:10030])[C:10008]([H:10023])([H:10024])[H:10025].[H:20][C:7]([H:21])([H:22])[C:1](=[N+:2]([C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[H:30])[C:8]([H:23])([H:24])[H:25]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10001\tpi\t10002\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=N [H:10][BH2-:11]C#N.CC[N+](=C(C)C)CC.CC[N+:21](=[C:20](C)C)CC>>[H:10][C:20](C)(C)[N:21](CC)CC.[BH2:11]C#N.CC[N+](=C(C)C)CC 10,11=10,20;20,21=21
π_C=N > π^*_C=N [BH3-]C#N.CC[N+:11](=[C:10](C)C)CC.CC[N+:21](=[C:20](C)C)CC>>[BH3-]C#N.CC[N:21](CC)[C:20](C)(C)[C:10](C)(C)[N+2:11](CC)CC 10,11=10,20;20,21=21
6647

---

[H:12][B-:11]([H:7])([H:8])[C:3]#[N:4].[H:10009][C:10005]([H:10010])([H:10013])[C:10001](=[O:10002])[C:10006]([H:10014])([H:10015])[H:10016].[H:9][C:5]([H:10])([H:13])[C:1](=[O:2])[C:6]([H:14])([H:15])[H:16]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10001\tsigma\t10005\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH2-:11]C#N.CC(=O)C.C[C:20](=[O:21])C>>[H:10][C:20](C)(C)[O-:21].[BH2:11]C#N.CC(=O)C 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [BH3-]C#N.[CH3:11][C:10](=O)C.C[C:20](=[O:21])C>>[BH3-]C#N.[CH3+:11].C[C:10](=O)[C:20](C)(C)[O-:21] 10,11=10,20;20,21=21
6656

---

[H:12][B-:11]([H:7])([H:8])[C:3]#[N:4].[H:10009][C:10005]([H:10010])([H:10013])[C:10001](=[O:10002])[C:10006]([H:10014])([H:10015])[H:10016].[H:9][C:5]([H:10])([H:13])[C:1](=[O:2])[C:6]([H:14])([H:15])[H:16]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10001\tpi\t10002\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH2-:11]C#N.CC(=O)C.C[C:20](=[O:21])C>>[H:10][C:20](C)(C)[O-:21].[BH2:11]C#N.CC(=O)C 10,11=10,20;20,21=21
π_C=O > π^*_C=O [BH3-]C#N.C[C:10](=[O:11])C.C[C:20](=[O:21])C>>[BH3-]C#N.C[C:20](C)([C:10](C)(C)[O+:11])[O-:21] 10,11=10,20;20,21=21
6656

---

[H:11][C:4]([H:12])([H:13])[C:6]([H:14])([C:7]([H:15])([H:16])[H:17])[O-:2].[H:8][C:3]([H:9])([H:10])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]C.CC(C)[O-:10]>>[H:20][O:10]C(C)C.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](C)(C)[O-:10].CO>>[H-:21].C[C:20](=[O:10])C.CO 10=20;20,21=21
6657

---

[H:17][C:6]1([C:1](=[O:2])[C@@:7]([C:9]([C:3]([C:4]1([H:15])[H:16])([H:13])[H:14])([H:19])[H:20])([H:8])[C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[N:5]([H:27])[H:28])[H:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t9\t2')
n_N > π^*_C=O C1CC[C:20](=[O:21])[C@H](C1)CCC[NH2:10]>>C1CC[C:20]2([C@H](C1)CCC[NH2+:10]2)[O-:21] 10=20;20,21=21
n_N > σ^*_C-C [CH2:20]1CCC(=O)[C@H]([CH2:21]1)CCC[NH2:10]>>[CH2-:21][C@@H]1CCC[NH2+:10][CH2:20]CCC1=O 10=20;20,21=21
6660

---

[H:17][C:6]1([C:1](=[O:2])[C@@:7]([C:9]([C:3]([C:4]1([H:15])[H:16])([H:13])[H:14])([H:19])[H:20])([H:8])[C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[N:5]([H:27])[H:28])[H:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tsigma\t17\t2')
n_N > π^*_C=O C1CC[C:20](=[O:21])[C@H](C1)CCC[NH2:10]>>C1CC[C:20]2([C@H](C1)CCC[NH2+:10]2)[O-:21] 10=20;20,21=21
n_N > π^*_O=C > σ^*_C-H [H:23][CH:22]1CCC[C@@H]([C:21]1=[O:20])CCC[NH2:10]>>[H-:23].C1C[CH:22]=[C:21]2[C@H](C1)CCC[NH2+:10][O:20]2 10=20;20,21=21,22;22,23=23
6660

---

[H:17][C:6]1([C:1](=[O:2])[C@@:7]([C:9]([C:3]([C:4]1([H:15])[H:16])([H:13])[H:14])([H:19])[H:20])([H:8])[C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[N:5]([H:27])[H:28])[H:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t3\t2')
n_N > π^*_C=O C1CC[C:20](=[O:21])[C@H](C1)CCC[NH2:10]>>C1CC[C:20]2([C@H](C1)CCC[NH2+:10]2)[O-:21] 10=20;20,21=21
n_N > σ^*_C-C [CH2:21]1CCC(=O)[C@H]([CH2:20]1)CCC[NH2:10]>>[CH2-:21]CCC(=O)[C@H]1CCC[NH2+:10][CH2:20]1 10=20;20,21=21
6660

---

[H:17][C:6]1([C:1](=[O:2])[C@@:7]([C:9]([C:3]([C:4]1([H:15])[H:16])([H:13])[H:14])([H:19])[H:20])([H:8])[C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[N:5]([H:27])[H:28])[H:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t6\t2')
n_N > π^*_C=O C1CC[C:20](=[O:21])[C@H](C1)CCC[NH2:10]>>C1CC[C:20]2([C@H](C1)CCC[NH2+:10]2)[O-:21] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21]1CCC[C@@H](C1=O)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCC[CH-:21]C1=O 10=20;20,21=21
6660

---

[H:17][C:6]1([C:1](=[O:2])[C@@:7]([C:9]([C:3]([C:4]1([H:15])[H:16])([H:13])[H:14])([H:19])[H:20])([H:8])[C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[N:5]([H:27])[H:28])[H:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tsigma\t12\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C1CC[C:20](=[O:21])[C@H](C1)CCC[NH2:10]>>C1CC[C:20]2([C@H](C1)CCC[NH2+:10]2)[O-:21] 10=20;20,21=21
σ_C-C > π^*_C=O C1CC[C:20](=[O:21])[C@H](C1)C[CH2:10][CH2:11]N>>[CH2+:11]N.C1CC[C:20]2([CH2:10]C[C@H]2C1)[O-:21] 10,11=10,20;20,21=21
6660

---

[H:10017][C:10006]1([C:10001](=[O:10002])[C@@:10007]([C:10009]([C:10003]([C:10004]1([H:10015])[H:10016])([H:10013])[H:10014])([H:10019])[H:10020])([H:10008])[C:10010]([H:10021])([H:10022])[C:10011]([H:10023])([H:10024])[C:10012]([H:10025])([H:10026])[N:10005]([H:10027])[H:10028])[H:10018].[H:17][C:6]1([C:1](=[O:2])[C@@:7]([C:9]([C:3]([C:4]1([H:15])[H:16])([H:13])[H:14])([H:19])[H:20])([H:8])[C:10]([H:21])([H:22])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[N:5]([H:27])[H:28])[H:18]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10012\t2')
n_N > π^*_C=O C1CCC(=O)[C@H](C1)CCCN.C1CC[C:20](=[O:21])[C@H](C1)CCC[NH2:10]>>C1CCC(=O)[C@H](C1)CCCN.C1CC[C:20]2([C@H](C1)CCC[NH2+:10]2)[O-:21] 10=20;20,21=21
n_N > σ^*_N-C C1CCC(=O)[C@H](C1)CC[CH2:21][NH2:20].C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[CH2-:21]CC[C@H]1CCCCC1=O.C1CCC(=O)[C@H](C1)CCC[NH2+:10][NH2:20] 10=20;20,21=21
6661

---

[H:28][C:14]1([C:13]([C:12]([C@@:11]2([C@:9]([C:15]1([H:30])[H:31])([C:8]([C:7]([C:6]([N+:4]2([H:3])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:10])[O-:2])([H:24])[H:25])([H:26])[H:27])[H:29].[H:32][C:16]([H:33])([H:34])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '20\tsigma\t7\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@@]2([C@H](C1)CCC[NH2+]2)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@@H]1CCC[NH2+]2.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@H:23]2CCCC[C@]2([NH2+]C1)[O-:10].CO>>[H:20][O:10][C@]1(CCCC[C@H-:23]1)[NH2+]C[CH:21]=[CH2:22].CO 10=20;20,21=21,22;22,23=23
6663

---

[H:28][C:14]1([C:13]([C:12]([C@@:11]2([C@:9]([C:15]1([H:30])[H:31])([C:8]([C:7]([C:6]([N+:4]2([H:3])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:10])[O-:2])([H:24])[H:25])([H:26])[H:27])[H:29].[H:32][C:16]([H:33])([H:34])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '8\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@@]2([C@H](C1)CCC[NH2+]2)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@@H]1CCC[NH2+]2.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC[NH2+][C@]2([C@@H]1CCCC2)[O-:10].CO>>[H-:21].CO.C1CC[C@@]23[C@H](C1)[CH:20]([O:10]2)CC[NH2+]3 10=20;20,21=21
6663

---

[H:28][C:14]1([C:13]([C:12]([C@@:11]2([C@:9]([C:15]1([H:30])[H:31])([C:8]([C:7]([C:6]([N+:4]2([H:3])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:10])[O-:2])([H:24])[H:25])([H:26])[H:27])[H:29].[H:32][C:16]([H:33])([H:34])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@@]2([C@H](C1)CCC[NH2+]2)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@@H]1CCC[NH2+]2.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21]12CCCC[C@]1([NH2+]CCC2)[O-:10].CO>>[H:20][O:10][C@@]12CCCC[C@@-:21]1CCC[NH2+]2.CO 10=20;20,21=21
6663

---

[H:28][C:14]1([C:13]([C:12]([C@@:11]2([C@:9]([C:15]1([H:30])[H:31])([C:8]([C:7]([C:6]([N+:4]2([H:3])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:10])[O-:2])([H:24])[H:25])([H:26])[H:27])[H:29].[H:32][C:16]([H:33])([H:34])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tsigma\t4\t2; 11\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@@]2([C@H](C1)CCC[NH2+]2)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@@H]1CCC[NH2+]2.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-C [H:20][NH+:21]1CCC[C@@H:23]2[C@:22]1(CCCC2)[O-:10].CO>>[H:20][O:10][C@@:22]1=[NH+:21]CCC[C@H-:23]CCCC1.CO 10=20;20,21=21,22;22,23=23
6663

---

[H:28][C:14]1([C:13]([C:12]([C@@:11]2([C@:9]([C:15]1([H:30])[H:31])([C:8]([C:7]([C:6]([N+:4]2([H:3])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:10])[O-:2])([H:24])[H:25])([H:26])[H:27])[H:29].[H:32][C:16]([H:33])([H:34])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('30\tsigma\t15\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@@]2([C@H](C1)CCC[NH2+]2)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@@H]1CCC[NH2+]2.C[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CCC[C@@]2([C@H]1CCC[NH2+]2)[O-].[H:20][O:21]C>>[H:10][H:20].C[O-:21].C1C[CH+:11][C@@H]2CCC[NH2+][C@@]2(C1)[O-] 10,11=10,20;20,21=21
6663

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_N > σ^*_C-C C1CCC(=O)[C@H](C1)CCC[NH2:10].C1CC[C@@]2([C@H:21](C1)[CH2:20]CC[NH2+]2)O>>C1CC[C@]([C@@H-:21]C1)([NH2+]CC[CH2:20][NH2+:10]CCC[C@H]2CCCCC2=O)O 10=20;20,21=21
6666

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_N > σ^*_C-C C1CCC(=O)[C@H](C1)CCC[NH2:10].[CH2:21]1[CH2:20]C[C@@]2([C@H](C1)CCC[NH2+]2)O>>[CH2-:21]C[C@@H]1CCC[NH2+][C@@]1(C[CH2:20][NH2+:10]CCC[C@H]2CCCCC2=O)O 10=20;20,21=21
6666

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '33\tsigma\t10\t2; 11\tsigma\t12\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[C@H]2[C@@]1([NH2+]CCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.[CH2-:23]C[C@@H]1CCC[NH2+][C@@]1([CH:21]=[CH2:22])O 10=20;20,21=21,22;22,23=23
6666

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '37\tsigma\t12\t2; 11\tsigma\t35\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH:21]1C[C@@H]2CCC[NH2+][C@@]2(C[CH:22]1[H:23])O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H-:23].[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1C[C@H]2C[CH:21]=[CH:22]C[C@]2([NH2+]C1)O 10=20;20,21=21,22;22,23=23
6666

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tsigma\t20\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_N > σ^*_C-C C1CC[C:20](=O)[C@H:21](C1)CCC[NH2:10].C1CC[C@@]2([C@H](C1)CCC[NH2+]2)O>>C1CC[C:20](=O)[NH2+:10]CCC[C@H-:21]C1.C1CC[C@@]2([C@H](C1)CCC[NH2+]2)O 10=20;20,21=21
6666

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '31\tsigma\t6\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21]1CC[NH2+][C@]2([C@@H]1CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)[CH-:21]CC[NH2+]2)O 10=20;20,21=21
6666

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '44\tsigma\t16\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21]1CC[C@@H](C(=O)C1)CCC[NH2:10].C1CC[C@@]2([C@H](C1)CCC[NH2+]2)O>>[H:20][NH2+:10]CCC[C@H]1CC[CH-:21]CC1=O.C1CC[C@@]2([C@H](C1)CCC[NH2+]2)O 10=20;20,21=21
6666

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('15\tsigma\t16\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@]1(CCCC2)O.[CH2:10]1[CH2:11]CC(=O)[C@H](C1)CCCN>>[H:20][CH2:10]C[C@H](CCCN)C(=O)C[CH2+:11].C1CC[C@@]2([C@H](C1)CCC[NH:21]2)O 10,11=10,20;20,21=21
6666

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('19\tpi\t18\t2; 20\tsigma\t23\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@]1(CCCC2)O.C1CC[C:11](=[O:10])[C@H:12](C1)[CH2:13]CCN>>[H:20][O:10][C:11]1=[C@@H:12]CCCC1.[CH2+:13]CCN.C1CC[C@@]2([C@H](C1)CCC[NH:21]2)O 10,11=10,20;12,13=11,12;20,21=21
6666

---

[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43].[H:37][C:12]1([C:11]([C:10]([C@@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:2]([C:1]([N+:5]2([H:4])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@]1(CCCC2)O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CC[C@@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_O > σ^*_C-C C1CC[C@@]2([C@H](C1)C[CH2:20][CH2:21][NH2+]2)O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[CH2-:21][NH2+][C@@]1(CCCC[C@@H]1C[CH2:20][OH+:10][C@@]23CCCC[C@@H]2CCCN3)O 10=20;20,21=21
6669

---

[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43].[H:37][C:12]1([C:11]([C:10]([C@@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:2]([C:1]([N+:5]2([H:4])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '8\tsigma\t7\t2; 13\tsigma\t12\t2')
n_O > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@]1(CCCC2)O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CC[C@@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]12[CH2:22][CH2:23]CC[C@]1([NH2+]CCC2)O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.[CH2-:23]CC[C@@]1([C@:21](=[CH2:22])CCC[NH2+]1)O 10=20;20,21=21,22;22,23=23
6669

---

[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43].[H:37][C:12]1([C:11]([C:10]([C@@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:2]([C:1]([N+:5]2([H:4])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '14\tsigma\t41\t2')
n_O > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@]1(CCCC2)O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CC[C@@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20][C@@]12CCCC[C@@H]1CCC[NH2+]2.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H-:21].C1CC[C@@]2([C@H](C1)CCC[NH2+]2)[O:20][OH+:10][C@@]34CCCC[C@@H]3CCCN4 10=20;20,21=21
6669

---

[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43].[H:37][C:12]1([C:11]([C:10]([C@@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:2]([C:1]([N+:5]2([H:4])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '15\tsigma\t42\t2')
n_O > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@]1(CCCC2)O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CC[C@@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC[C@@]2([C@H](C1)CCCN2)[OH:10].C1CC[C@@]2([C@H](C1)CCC[NH2+]2)O>>[H-:21].C1CC[C@@]2([C@H](C1)CCC[NH2+]2)O.C1C[C@H]2C[CH:20]3CC[C@@]2([OH+:10]3)NC1 10=20;20,21=21
6669

---

[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43].[H:37][C:12]1([C:11]([C:10]([C@@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:2]([C:1]([N+:5]2([H:4])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '48\tsigma\t21\t2; 19\tsigma\t20\t2')
n_O > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@]1(CCCC2)O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CC[C@@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCC[C@@]2([C@:22]1(CCCN2)[H:23])[OH:10].C1CC[C@@]2([C@H](C1)CCC[NH2+]2)O>>[H-:23].[H:20][OH+:10][C@@]12CCC[CH:21]=[C@:22]1CCCN2.C1CC[C@@]2([C@H](C1)CCC[NH2+]2)O 10=20;20,21=21,22;22,23=23
6669

---

[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43].[H:37][C:12]1([C:11]([C:10]([C@@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:2]([C:1]([N+:5]2([H:4])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '24\tsigma\t25\t2')
n_O > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@]1(CCCC2)O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CC[C@@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_O > σ^*_C-N C1CC[C@@]2([C@H](C1)CCC[NH2+]2)O.C1CC[C@@]2([C@H](C1)CC[CH2:20][NH:21]2)[OH:10]>>C1CC[C@]2([C@H](C1)CC[CH2:20][OH+:10]2)[NH-:21].C1CC[C@@]2([C@H](C1)CCC[NH2+]2)O 10=20;20,21=21
6669

---

[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43].[H:37][C:12]1([C:11]([C:10]([C@@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:2]([C:1]([N+:5]2([H:4])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '42\tsigma\t15\t2')
n_O > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@]1(CCCC2)O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CC[C@@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC[C@@]2([C@H](C1)CCCN2)[OH:10].C1CC[C@@]2([C@H](C1)CCC[NH2+]2)O>>[H:20][OH+:10][C@@]12CC[CH-:21]C[C@@H]1CCCN2.C1CC[C@@]2([C@H](C1)CCC[NH2+]2)O 10=20;20,21=21
6669

---

[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43].[H:37][C:12]1([C:11]([C:10]([C@@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:2]([C:1]([N+:5]2([H:4])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('35\tsigma\t11\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@]1(CCCC2)O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CC[C@@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH:11]1CC[C@@H]2CCC[NH+:21]([C@@]2(C1)O)[H:20].C1CC[C@@]2([C@H](C1)CCCN2)O>>[H:20][H:10].C1CC[C@@]2([C@H](C1)CCCN2)O.C1C[C@H]2CC[CH+:11]C[C@]2([NH:21]C1)O 10,11=10,20;20,21=21
6669

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '1\tsigma\t28\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CC[C@H]1CCCCC1=O)[NH3+].C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H-:21].C1CCC(=O)[C@H](C1)CC[CH:20]([NH3+])[OH+:10][C@@]23CCCC[C@@H]2CCCN3 10=20;20,21=21
6672

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '18\tsigma\t17\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
n_O > σ^*_C-C C1CCC(=O)[C@H](C1)CCC[NH3+].C1C[CH2:21][C@@:20]2([C@H](C1)CCCN2)[OH:10]>>[CH2-:21]CCC[C@@H]1CCCN[C@:20]1=[OH+:10].C1CCC(=O)[C@H](C1)CCC[NH3+] 10=20;20,21=21
6672

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '24\tsigma\t23\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
n_O > σ^*_C-C C1CCC(=O)[C@H](C1)CCC[NH3+].C1CC[C@@]2([C@H](C1)C[CH2:21][CH2:20]N2)[OH:10]>>[CH2-:21]C[C@H]1CCCC[C@@]12N[CH2:20][OH+:10]2.C1CCC(=O)[C@H](C1)CCC[NH3+] 10=20;20,21=21
6672

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '24\tsigma\t25\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
n_O > σ^*_C-N C1CCC(=O)[C@H](C1)CCC[NH3+].C1CC[C@@]2([C@H](C1)CC[CH2:20][NH:21]2)[OH:10]>>C1CCC(=O)[C@H](C1)CCC[NH3+].C1CC[C@]2([C@H](C1)CC[CH2:20][OH+:10]2)[NH-:21] 10=20;20,21=21
6672

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '28\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CC[C@H]1CCCCC1=O)[NH3+].C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CC[CH-:21][NH3+] 10=20;20,21=21
6672

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '42\tsigma\t15\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC[C@@]2([C@H](C1)CCCN2)[OH:10].C1CCC(=O)[C@H](C1)CCC[NH3+]>>[H:20][OH+:10][C@@]12CC[CH-:21]C[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH3+] 10=20;20,21=21
6672

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('14\tpi\t13\t2; 7\tsigma\t8\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-N [H:13][C@@:12]1(CCCC[C:11]1=[O:10])CCC[NH2+:21][H:20].C1CC[C@@]2([C@H](C1)CCCN2)O>>[H+:13].[H:20][O:10][C:11]1=[C@:12](CCCC1)CCC[NH2:21].C1CC[C@@]2([C@H](C1)CCCN2)O 10,11=10,20;12,13=11,12;20,21=21
6672

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t13\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH2+:21]CCC[C@H:10]1CCCC[C:11]1=O.C1CC[C@@]2([C@H](C1)CCCN2)O>>[H][C@:10]([H:20])(CCCC[C+:11]=O)CCC[NH2:21].C1CC[C@@]2([C@H](C1)CCCN2)O 10,11=10,20;20,21=21
6672

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsigma\t9\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1[CH2:11][CH2:10]CCC1=O.C1CC[C@@]2([C@H](C1)CCCN2)O>>[H:20][CH2:10]CCC(=O)[C@H]([CH2+:11])CCC[NH2:21].C1CC[C@@]2([C@H](C1)CCCN2)O 10,11=10,20;20,21=21
6672

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('17\tsigma\t16\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1[CH2:11][CH2:10][C@@]2([C@H](C1)CCCN2)O>>[H:20][CH2:10][C@@]1([C@@H](CCCN1)CC[CH2+:11])O.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10,11=10,20;20,21=21
6672

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('23\tsigma\t24\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)C[CH2:10][CH2:11]N2)O>>[H:20][CH2:10]C[C@H]1CCCC[C@]1(N[CH2+:11])O.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10,11=10,20;20,21=21
6672

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t18\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
σ_O-C > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@@:11]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH:10].C1CCC(=O)[C@H](C1)CCC[NH2:21].C1CC[C@@+:11]2[C@H](C1)CCCN2 10,11=10,20;20,21=21
6672

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('46\tsigma\t17\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH:11]1CCC[C@H]2[C@@]1(NCCC2)O.[H:20][NH2+:21]CCC[C@H]1CCCCC1=O>>[H:20][H:10].C1CCC(=O)[C@H](C1)CCC[NH2:21].C1C[CH+:11][C@@]2([C@H](C1)CCCN2)O 10,11=10,20;20,21=21
6672

---

[H:10040][C:10012]1([C:10013](=[O:10014])[C@@:10007]([C:10009]([C:10010]([C:10011]1([H:10038])[H:10039])([H:10036])[H:10037])([H:10034])[H:10035])([H:10008])[C:10006]([H:10032])([H:10033])[C:10002]([H:10030])([H:10031])[C:10001]([H:10028])([H:10029])[N+:10005]([H:10004])([H:10026])[H:10027])[H:10041].[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10005\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CCC(=O)[C@H](C1)CCC[NH3+].C1CC[C@@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH3+].C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
σ_H-N > σ^*_H-N [H:10][NH2+:11]CCC[C@H]1CCCCC1=O.[H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@@]2([C@H](C1)CCCN2)O>>[H:10][H:20].C1CCC(=O)[C@H](C1)CCC[NH2:21].C1CCC(=O)[C@H](C1)CCC[NH2+2:11].C1CC[C@@]2([C@H](C1)CCCN2)O 10,11=10,20;20,21=21
6674

---

[H:13][C:4]1([C:5]([C:6]([C@@:2]2([C@:7]([C:9]1([H:19])[H:20])([C:10]([C:11]([C:12]([N:1]2[H:27])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:8])[O+:3]([H:28])[H:29])([H:17])[H:18])([H:15])[H:16])[H:14]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('7\tsigma\t8\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O C1CC[C@@:20]2([C@H](C1)CCC[NH:10]2)[OH2+:21]>>C1CC[C@@:20]2=[NH+:10]CCC[C@H]2C1.[OH2:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][C@:10]12CCCC[C@:20]1(NCCC2)[OH2+:21]>>[H+:11].C1CC[C@:20]2=[C@:10](C1)CCCN2.[OH2:21] 10,11=10,20;20,21=21
6675

---

[H:12][B-:11]([H:31])([H:32])[C:15]#[N:16].[H:17][C:4]1([C:1]2=[N+:2]([C:14]([C:13]([C:10]([C@:8]2([C:7]([C:6]([C:5]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[H:9])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:3])[H:18]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '27\tsigma\t13\t2; 10\tsigma\t8\t2')
σ_H-B > π^*_C=N [H:10][BH2-:11]C#N.C1CC[C:20]2=[NH+:21]CCC[C@H]2C1>>[H:10][C:20]12CCCC[C@@H]1CCC[NH:21]2.[BH2:11]C#N 10,11=10,20;20,21=21
σ_H-B > σ^*_H-C > σ^*_C-C [H:10][BH2-:11]C#N.[H:20][CH:21]1[CH2:22][C@H:23]2CCCCC2=[NH+]C1>>[H:10][H:20].[BH2:11]C#N.[CH2:22]=[CH:21]C[NH+]=C1CCCC[C@H-:23]1 10,11=10,20;20,21=21,22;22,23=23
6678

---

[H:10012][B-:10011]([H:10031])([H:10032])[C:10015]#[N:10016].[H:12][B-:11]([H:31])([H:32])[C:15]#[N:16].[H:17][C:4]1([C:1]2=[N+:2]([C:14]([C:13]([C:10]([C@:8]2([C:7]([C:6]([C:5]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[H:9])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:3])[H:18]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '10011\tsigma\t10012\t2')
σ_H-B > π^*_C=N [H:10][BH2-:11]C#N.[BH3-]C#N.C1CC[C:20]2=[NH+:21]CCC[C@H]2C1>>[H:10][C:20]12CCCC[C@@H]1CCC[NH:21]2.[BH3-]C#N.[BH2:11]C#N 10,11=10,20;20,21=21
σ_H-B > σ^*_B-H [H:21][BH2-:20]C#N.[H:10][BH2-:11]C#N.C1CCC2=[NH+]CCC[C@H]2C1>>[H-:21].[H:10][BH2-:20]C#N.[BH2:11]C#N.C1CCC2=[NH+]CCC[C@H]2C1 10,11=10,20;20,21=21
6679

---

[H:12][B-:11]([H:31])([H:32])[C:15]#[N:16].[H:10017][C:10004]1([C:10001]2=[N+:10002]([C:10014]([C:10013]([C:10010]([C@:10008]2([C:10007]([C:10006]([C:10005]1([H:10019])[H:10020])([H:10021])[H:10022])([H:10023])[H:10024])[H:10009])([H:10025])[H:10026])([H:10027])[H:10028])([H:10029])[H:10030])[H:10003])[H:10018].[H:17][C:4]1([C:1]2=[N+:2]([C:14]([C:13]([C:10]([C@:8]2([C:7]([C:6]([C:5]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[H:9])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:3])[H:18]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10002\tsigma\t10014\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=N [H:10][BH2-:11]C#N.C1CCC2=[NH+]CCC[C@H]2C1.C1CC[C:20]2=[NH+:21]CCC[C@H]2C1>>[H:10][C:20]12CCCC[C@@H]1CCC[NH:21]2.[BH2:11]C#N.C1CCC2=[NH+]CCC[C@H]2C1 10,11=10,20;20,21=21
σ_N-C > π^*_C=N [BH3-]C#N.C1CCC2=[NH+:10][CH2:11]CC[C@H]2C1.C1CC[C:20]2=[NH+:21]CCC[C@H]2C1>>[BH3-]C#N.[CH2+:11]CC[C@H]1CCCCC1=[NH+:10][C:20]23CCCC[C@@H]2CCC[NH:21]3 10,11=10,20;20,21=21
6680

---

[H:28][C:14]1([C:13]([C:12]([C@:11]2([C@:9]([C:15]1([H:30])[H:31])([C:8]([C:7]([C:6]([N+:4]2([H:3])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:10])[O-:2])([H:24])[H:25])([H:26])[H:27])[H:29].[H:32][C:16]([H:33])([H:34])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '22\tsigma\t8\t2; 7\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@]2([C@H](C1)CCC[NH2+]2)[O-:10]>>[H:20][O:10][C@]12CCCC[C@@H]1CCC[NH2+]2.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1C[NH2+][C@]2(CCCC[C@@H]2[CH:21]1[H:20])[O-:10].CO>>[H-:23].[H:20][O:10][C@]12CCCC[C@@H]1[CH:21]=[CH:22]C[NH2+]2.CO 10=20;20,21=21,22;22,23=23
6681

---

[H:28][C:14]1([C:13]([C:12]([C@:11]2([C@:9]([C:15]1([H:30])[H:31])([C:8]([C:7]([C:6]([N+:4]2([H:3])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:10])[O-:2])([H:24])[H:25])([H:26])[H:27])[H:29].[H:32][C:16]([H:33])([H:34])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@]2([C@H](C1)CCC[NH2+]2)[O-:10]>>[H:20][O:10][C@]12CCCC[C@@H]1CCC[NH2+]2.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CO.C1CC[C@]2([C@H](C1)[CH2:20][CH2:21]C[NH2+]2)[O-:10]>>CO.[CH2-:21]C[NH2+][C@@]12CCCC[C@@H]1[CH2:20][O:10]2 10=20;20,21=21
6681

---

[H:28][C:14]1([C:13]([C:12]([C@:11]2([C@:9]([C:15]1([H:30])[H:31])([C:8]([C:7]([C:6]([N+:4]2([H:3])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:10])[O-:2])([H:24])[H:25])([H:26])[H:27])[H:29].[H:32][C:16]([H:33])([H:34])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@]2([C@H](C1)CCC[NH2+]2)[O-:10]>>[H:20][O:10][C@]12CCCC[C@@H]1CCC[NH2+]2.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CO.C1CC[C@]2([C@H:21](C1)[CH2:20]CC[NH2+]2)[O-:10]>>CO.C1CC[C@@]2([C@@H-:21]C1)[NH2+]CC[CH2:20][O:10]2 10=20;20,21=21
6681

---

[H:28][C:14]1([C:13]([C:12]([C@:11]2([C@:9]([C:15]1([H:30])[H:31])([C:8]([C:7]([C:6]([N+:4]2([H:3])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:10])[O-:2])([H:24])[H:25])([H:26])[H:27])[H:29].[H:32][C:16]([H:33])([H:34])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '28\tsigma\t14\t2; 13\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@]2([C@H](C1)CCC[NH2+]2)[O-:10]>>[H:20][O:10][C@]12CCCC[C@@H]1CCC[NH2+]2.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@]2([C@H](C1)CCC[NH2+]2)[O-:10].CO>>[H:20][O:10][C@@]1([C@@H](CCC[NH2+]1)C[CH:21]=[CH2:22])[CH2-:23].CO 10=20;20,21=21,22;22,23=23
6681

---

[H:28][C:14]1([C:13]([C:12]([C@:11]2([C@:9]([C:15]1([H:30])[H:31])([C:8]([C:7]([C:6]([N+:4]2([H:3])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:10])[O-:2])([H:24])[H:25])([H:26])[H:27])[H:29].[H:32][C:16]([H:33])([H:34])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '13\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@]2([C@H](C1)CCC[NH2+]2)[O-:10]>>[H:20][O:10][C@]12CCCC[C@@H]1CCC[NH2+]2.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC[C@@H]2CCC[NH2+][C@]2(C1)[O-:10].CO>>[H-:21].CO.C1C[C@H]2CC[CH:20]3C[C@]2([O:10]3)[NH2+]C1 10=20;20,21=21
6681

---

[H:28][C:14]1([C:13]([C:12]([C@:11]2([C@:9]([C:15]1([H:30])[H:31])([C:8]([C:7]([C:6]([N+:4]2([H:3])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:10])[O-:2])([H:24])[H:25])([H:26])[H:27])[H:29].[H:32][C:16]([H:33])([H:34])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '32\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@]2([C@H](C1)CCC[NH2+]2)[O-:10]>>[H:20][O:10][C@]12CCCC[C@@H]1CCC[NH2+]2.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]O.C1CC[C@]2([C@H](C1)CCC[NH2+]2)[O-:10]>>[H:20][O:10][C@]12CCCC[C@@H]1CCC[NH2+]2.[CH2-:21]O 10=20;20,21=21
6681

---

[H:28][C:14]1([C:13]([C:12]([C@:11]2([C@:9]([C:15]1([H:30])[H:31])([C:8]([C:7]([C:6]([N+:4]2([H:3])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:10])[O-:2])([H:24])[H:25])([H:26])[H:27])[H:29].[H:32][C:16]([H:33])([H:34])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('7\tsigma\t8\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@]2([C@H](C1)CCC[NH2+]2)[O-:10]>>[H:20][O:10][C@]12CCCC[C@@H]1CCC[NH2+]2.C[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]C.C1CC[C@]2([C@H](C1)[CH2:11][CH2:10]C[NH2+]2)[O-]>>[H:20][CH2:10]C[NH2+][C@]1(CCCC[C@@H]1[CH2+:11])[O-].C[O-:21] 10,11=10,20;20,21=21
6681

---

[H:28][C:14]1([C:13]([C:12]([C@:11]2([C@:9]([C:15]1([H:30])[H:31])([C:8]([C:7]([C:6]([N+:4]2([H:3])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:10])[O-:2])([H:24])[H:25])([H:26])[H:27])[H:29].[H:32][C:16]([H:33])([H:34])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('24\tsigma\t12\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@]2([C@H](C1)CCC[NH2+]2)[O-:10]>>[H:20][O:10][C@]12CCCC[C@@H]1CCC[NH2+]2.C[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CCC[C@H]2[C@]1([NH2+]CCC2)[O-].[H:20][O:21]C>>[H:10][H:20].C[O-:21].C1C[CH+:11][C@]2([C@H](C1)CCC[NH2+]2)[O-] 10,11=10,20;20,21=21
6681

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '33\tsigma\t10\t2; 11\tsigma\t12\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[C@H]2[C@]1([NH2+]CCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.[CH2-:23]C[C@@H]1CCC[NH2+][C@]1([CH:21]=[CH2:22])O 10=20;20,21=21,22;22,23=23
6684

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t12\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_N > σ^*_C-C C1CCC(=O)[C@H](C1)CCC[NH2:10].[CH2:21]1CC[C@]2([C@H]([CH2:20]1)CCC[NH2+]2)O>>[CH2-:21]CC[C@]1([C@@H](CCC[NH2+]1)[CH2:20][NH2+:10]CCC[C@H]2CCCCC2=O)O 10=20;20,21=21
6684

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '37\tsigma\t12\t2; 13\tsigma\t7\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@]2([C@H:23]([CH2:22]1)CCC[NH2+]2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.[CH2:22]=[CH:21]CC[C@]1([C@@H-:23]CCC[NH2+]1)O 10=20;20,21=21,22;22,23=23
6684

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tsigma\t41\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_N > σ^*_O-H [H:21][O:20][C@]12CCCC[C@@H]1CCC[NH2+]2.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H-:21].C1CCC(=O)[C@H](C1)CCC[NH2+:10][O:20][C@]23CCCC[C@@H]2CCC[NH2+]3 10=20;20,21=21
6684

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '46\tsigma\t17\t2; 16\tsigma\t15\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[C@@H](C1=O)CCC[NH2:10].C1CC[C@]2([C@H](C1)CCC[NH2+]2)O>>[H:20][NH2+:10]CCC[C@@H](C[CH2-:23])C(=O)[CH:21]=[CH2:22].C1CC[C@]2([C@H](C1)CCC[NH2+]2)O 10=20;20,21=21,22;22,23=23
6684

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '17\tsigma\t16\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_N > σ^*_C-C C1[CH2:21][CH2:20]C(=O)[C@H](C1)CCC[NH2:10].C1CC[C@]2([C@H](C1)CCC[NH2+]2)O>>[CH2-:21]CC[C@@H]1CCC[NH2+:10][CH2:20]C1=O.C1CC[C@]2([C@H](C1)CCC[NH2+]2)O 10=20;20,21=21
6684

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '20\tsigma\t21\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_N > σ^*_C-H [H:21][C@@:20]1(CCCCC1=O)CCC[NH2:10].C1CC[C@]2([C@H](C1)CCC[NH2+]2)O>>[H-:21].C1CC[C@]2([C@H](C1)CCC[NH2+]2)O.C1CC[C@@:20]2(CCC[NH2+:10]2)C(=O)C1 10=20;20,21=21
6684

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '22\tsigma\t48\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20]1CCCC(=O)[C@H]1CCC[NH2:10].C1CC[C@]2([C@H](C1)CCC[NH2+]2)O>>[H-:21].C1CC[C@]2([C@H](C1)CCC[NH2+]2)O.C1C[CH:20]2[C@H](CCC[NH2+:10]2)C(=O)C1 10=20;20,21=21
6684

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '44\tsigma\t16\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21]1CC[C@@H](C(=O)C1)CCC[NH2:10].C1CC[C@]2([C@H](C1)CCC[NH2+]2)O>>[H:20][NH2+:10]CCC[C@H]1CC[CH-:21]CC1=O.C1CC[C@]2([C@H](C1)CCC[NH2+]2)O 10=20;20,21=21
6684

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('19\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_O > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CCC(=[O:10])[C@H](C1)CCCN>>[H:20][O+:10]=C1CCCC[C@@H]1CCCN.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
6684

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('24\tsigma\t25\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CCC(=O)[C@H](C1)C[CH2:10][CH2:11]N>>[H:20][CH2:10]C[C@H]1CCCCC1=O.[CH2+:11]N.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10,11=10,20;20,21=21
6684

---

[H:46][C:17]1([C:18](=[O:19])[C@@:20]([C:22]([C:15]([C:16]1([H:44])[H:45])([H:42])[H:43])([H:48])[H:49])([H:21])[C:23]([H:50])([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[N:3]([H:56])[H:57])[H:47].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:5]([C:4]([N+:1]2([H:2])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('27\tsigma\t4\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CCC(=O)[C@H](C1)CCC[NH2:10]>>[H:20][NH2+:10]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH:11]1CC[C@H]2CCCC[C@@]2([NH+:21]1[H:20])O.C1CCC(=O)[C@H](C1)CCCN>>[H:20][H:10].C1CCC(=O)[C@H](C1)CCCN.C1CC[C@]2([C@H](C1)CC[CH+:11][NH:21]2)O 10,11=10,20;20,21=21
6684

---

[H:42][C:15]1([C:16]([C:17]([C@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:2]([C:1]([N+:5]2([H:4])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_O > σ^*_N-H [H:21][NH+:20]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H-:21].C1CC[C@]2([C@H](C1)CCCN2)[OH+:10][NH+:20]3CCC[C@@H]4[C@@]3(CCCC4)O 10=20;20,21=21
6687

---

[H:42][C:15]1([C:16]([C:17]([C@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:2]([C:1]([N+:5]2([H:4])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '4\tsigma\t5\t2; 1\tsigma\t2\t2')
n_O > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-C [H:20][NH+:21]1[CH2:22][CH2:23]C[C@@H]2[C@@]1(CCCC2)O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.[CH2-:23]C[C@H]1CCCC[C@@]1([NH+:21]=[CH2:22])O 10=20;20,21=21,22;22,23=23
6687

---

[H:42][C:15]1([C:16]([C:17]([C@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:2]([C:1]([N+:5]2([H:4])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '6\tsigma\t31\t2')
n_O > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC[NH2+][C@@]2([C@@H]1CCCC2)O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H-:21].C1CC[C@]2([C@H](C1)CCCN2)[OH+:10][CH:20]3CC[NH2+][C@@]4([C@@H]3CCCC4)O 10=20;20,21=21
6687

---

[H:42][C:15]1([C:16]([C:17]([C@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:2]([C:1]([N+:5]2([H:4])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '16\tsigma\t17\t2')
n_O > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_O > σ^*_C-C C1CC[C@]2([C@H](C1)CCC[NH2+]2)O.C1[CH2:20][CH2:21][C@]2([C@H](C1)CCCN2)[OH:10]>>[CH2-:21][C@@]12[C@@H](CCCN1)CC[CH2:20][OH+:10]2.C1CC[C@]2([C@H](C1)CCC[NH2+]2)O 10=20;20,21=21
6687

---

[H:42][C:15]1([C:16]([C:17]([C@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:2]([C:1]([N+:5]2([H:4])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '42\tsigma\t15\t2; 16\tsigma\t17\t2')
n_O > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@]2([C@H](C1)CCCN2)[OH:10].C1CC[C@]2([C@H](C1)CCC[NH2+]2)O>>[H:20][OH+:10][C@@]1([C@@H](CCCN1)C[CH:21]=[CH2:22])[CH2-:23].C1CC[C@]2([C@H](C1)CCC[NH2+]2)O 10=20;20,21=21,22;22,23=23
6687

---

[H:42][C:15]1([C:16]([C:17]([C@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:2]([C:1]([N+:5]2([H:4])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '42\tsigma\t15\t2; 21\tsigma\t19\t2')
n_O > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@]2([C@H:23]([CH2:22]1)CCCN2)[OH:10].C1CC[C@]2([C@H](C1)CCC[NH2+]2)O>>[H:20][OH+:10][C@@]1([C@@H-:23]CCCN1)CC[CH:21]=[CH2:22].C1CC[C@]2([C@H](C1)CCC[NH2+]2)O 10=20;20,21=21,22;22,23=23
6687

---

[H:42][C:15]1([C:16]([C:17]([C@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:2]([C:1]([N+:5]2([H:4])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '25\tsigma\t56\t2')
n_O > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_O > σ^*_N-H [H:21][N:20]1CCC[C@@H]2[C@@]1(CCCC2)[OH:10].C1CC[C@]2([C@H](C1)CCC[NH2+]2)O>>[H-:21].C1CC[C@]2([C@H](C1)CCC[NH2+]2)O.C1CC[C@@]23[C@H](C1)CCC[N:20]2[OH+:10]3 10=20;20,21=21
6687

---

[H:42][C:15]1([C:16]([C:17]([C@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:2]([C:1]([N+:5]2([H:4])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '46\tsigma\t17\t2')
n_O > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCC[C@H]2[C@]1(NCCC2)[OH:10].C1CC[C@]2([C@H](C1)CCC[NH2+]2)O>>[H:20][OH+:10][C@]12[CH-:21]CCC[C@@H]1CCCN2.C1CC[C@]2([C@H](C1)CCC[NH2+]2)O 10=20;20,21=21
6687

---

[H:42][C:15]1([C:16]([C:17]([C@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43].[H:37][C:12]1([C:11]([C:10]([C@:9]2([C@:7]([C:13]1([H:39])[H:40])([C:6]([C:2]([C:1]([N+:5]2([H:4])[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[H:8])[O:14][H:41])([H:33])[H:34])([H:35])[H:36])[H:38]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('13\tsigma\t7\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21]1CCC[C@@H]2[C@@]1(CCCC2)O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.C1CC[C@]2([C@H](C1)CCC[NH:21]2)O 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]1CCC[C@@H:11]2[C@@]1(CCC[CH2:10]2)O.C1CC[C@]2([C@H](C1)CCCN2)O>>[H:20][CH2:10]CCC[C@]1([C@@H+:11]CCC[NH:21]1)O.C1CC[C@]2([C@H](C1)CCCN2)O 10,11=10,20;20,21=21
6687

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '8\tsigma\t7\t2; 6\tsigma\t2\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(CCCCC1=O)[CH2:22][CH2:23]C[NH3+].C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.[CH2-:23]C[NH3+].[CH2:22]=[C@:21]1CCCCC1=O 10=20;20,21=21,22;22,23=23
6690

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '6\tsigma\t32\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CC[NH3+])[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H-:21].C1CCC(=O)[C@H](C1)[CH:20](CC[NH3+])[OH+:10][C@]23CCCC[C@@H]2CCCN3 10=20;20,21=21
6690

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '38\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@@H](C(=O)C1)CCC[NH3+].C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.[CH2-:23][C@H](CCC[NH3+])C(=O)C[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
6690

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '8\tsigma\t7\t2; 13\tpi\t14\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC[C:22]1=[O:23])CCC[NH3+].C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.C1CC[C:22](=[C@:21](C1)CCC[NH3+])[O-:23] 10=20;20,21=21,22;22,23=23
6690

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsigma\t2\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH2+:21][CH2:10][CH2:11]C[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCCN2)O>>[H:20][CH2:10][NH2:21].[CH2+:11]C[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCCN2)O 10,11=10,20;20,21=21
6690

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t6\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH2+:21]C[CH2:10][CH2:11][C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCCN2)O>>[H:20][CH2:10]C[NH2:21].[CH2+:11][C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCCN2)O 10,11=10,20;20,21=21
6690

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('14\tpi\t13\t2; 7\tsigma\t9\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-N [H:20][NH2+:21]CCC[C@H:12]1[CH2:13]CCC[C:11]1=[O:10].C1CC[C@]2([C@H](C1)CCCN2)O>>[H:20][O:10][C:11](=[C@@H:12]CCC[NH2:21])CCC[CH2+:13].C1CC[C@]2([C@H](C1)CCCN2)O 10,11=10,20;12,13=11,12;20,21=21
6690

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('16\tsigma\t15\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.[CH2:11]1[CH2:10]C[C@]2([C@H](C1)CCCN2)O>>[H:20][CH2:10]C[C@]1([C@@H](CCCN1)C[CH2+:11])O.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10,11=10,20;20,21=21
6690

---

[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('25\tsigma\t18\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CC[C@:11]2([C@H](C1)CCC[NH:10]2)O>>[H:20][NH:10]CCC[C@H]1CCCC[C@+:11]1O.C1CCC(=O)[C@H](C1)CCC[NH2:21] 10,11=10,20;20,21=21
6690

---

[H:10040][C:10012]1([C:10013](=[O:10014])[C@@:10007]([C:10009]([C:10010]([C:10011]1([H:10038])[H:10039])([H:10036])[H:10037])([H:10034])[H:10035])([H:10008])[C:10006]([H:10032])([H:10033])[C:10002]([H:10030])([H:10031])[C:10001]([H:10028])([H:10029])[N+:10005]([H:10004])([H:10026])[H:10027])[H:10041].[H:40][C:12]1([C:13](=[O:14])[C@@:7]([C:9]([C:10]([C:11]1([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:8])[C:6]([H:32])([H:33])[C:2]([H:30])([H:31])[C:1]([H:28])([H:29])[N+:5]([H:4])([H:26])[H:27])[H:41].[H:42][C:15]1([C:16]([C:17]([C@:18]2([C@:19]([C:21]1([H:48])[H:49])([C:22]([C:23]([C:24]([N:25]2[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:20])[O:3][H:57])([H:46])[H:47])([H:44])[H:45])[H:43]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsigma\t10001\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CCC(=O)[C@H](C1)CCC[NH3+].C1CC[C@]2([C@H](C1)CCCN2)[OH:10]>>[H:20][OH+:10][C@]12CCCC[C@@H]1CCCN2.C1CCC(=O)[C@H](C1)CCC[NH3+].C1CCC(=O)[C@H](C1)CCC[NH2:21] 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH2+:21]CCC[C@H]1CCCCC1=O.C1CCC(=O)[C@H](C1)CC[CH2:11][NH3+:10].C1CC[C@]2([C@H](C1)CCCN2)O>>[H:20][NH3+:10].[CH2+:11]CC[C@H]1CCCCC1=O.C1CCC(=O)[C@H](C1)CCC[NH2:21].C1CC[C@]2([C@H](C1)CCCN2)O 10,11=10,20;20,21=21
6692

---

[H:13][C:4]1([C:5]([C:6]([C@:2]2([C@:7]([C:9]1([H:19])[H:20])([C:10]([C:11]([C:12]([N:1]2[H:27])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:8])[O+:3]([H:28])[H:29])([H:17])[H:18])([H:15])[H:16])[H:14]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_N > σ^*_C-O C1CC[C@:20]2([C@H](C1)CCC[NH:10]2)[OH2+:21]>>C1CC[C@:20]2=[NH+:10]CCC[C@H]2C1.[OH2:21] 10=20;20,21=21
n_N > σ^*_C-C [CH2:21]1[CH2:20]C[C@]2([C@H](C1)CCC[NH:10]2)[OH2+]>>[CH2-:21]C[C@@H]1CCC[NH+:10]2[C@]1(C[CH2:20]2)[OH2+] 10=20;20,21=21
6693

---

[H:13][C:4]1([C:5]([C:6]([C@:2]2([C@:7]([C:9]1([H:19])[H:20])([C:10]([C:11]([C:12]([N:1]2[H:27])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:8])[O+:3]([H:28])[H:29])([H:17])[H:18])([H:15])[H:16])[H:14]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '6\tsigma\t2\t2')
n_N > σ^*_C-O C1CC[C@:20]2([C@H](C1)CCC[NH:10]2)[OH2+:21]>>C1CC[C@:20]2=[NH+:10]CCC[C@H]2C1.[OH2:21] 10=20;20,21=21
n_N > σ^*_C-C C1C[CH2:20][C@:21]2([C@H](C1)CCC[NH:10]2)[OH2+]>>C1C[CH2:20][NH+:10]2CCC[C@@H](C1)[C@@-:21]2[OH2+] 10=20;20,21=21
6693

---

[H:13][C:4]1([C:5]([C:6]([C@:2]2([C@:7]([C:9]1([H:19])[H:20])([C:10]([C:11]([C:12]([N:1]2[H:27])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:8])[O+:3]([H:28])[H:29])([H:17])[H:18])([H:15])[H:16])[H:14]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '23\tsigma\t11\t2; 10\tsigma\t21\t2')
n_N > σ^*_C-O C1CC[C@:20]2([C@H](C1)CCC[NH:10]2)[OH2+:21]>>C1CC[C@:20]2=[NH+:10]CCC[C@H]2C1.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH:21]1C[NH:10][C@]2(CCCC[C@@H]2[CH:22]1[H:23])[OH2+]>>[H-:23].[H:20][NH+:10]1C[CH:21]=[CH:22][C@@H]2[C@@]1(CCCC2)[OH2+] 10=20;20,21=21,22;22,23=23
6693

---

[H:13][C:4]1([C:5]([C:6]([C@:2]2([C@:7]([C:9]1([H:19])[H:20])([C:10]([C:11]([C:12]([N:1]2[H:27])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:8])[O+:3]([H:28])[H:29])([H:17])[H:18])([H:15])[H:16])[H:14]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '13\tsigma\t4\t2')
n_N > σ^*_C-O C1CC[C@:20]2([C@H](C1)CCC[NH:10]2)[OH2+:21]>>C1CC[C@:20]2=[NH+:10]CCC[C@H]2C1.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21]1CC[C@]2([C@H](C1)CCC[NH:10]2)[OH2+]>>[H:20][NH+:10]1CCC[C@@H]2[C@@]1(CC[CH-:21]C2)[OH2+] 10=20;20,21=21
6693

---

[H:13][C:4]1([C:5]([C:6]([C@:2]2([C@:7]([C:9]1([H:19])[H:20])([C:10]([C:11]([C:12]([N:1]2[H:27])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:8])[O+:3]([H:28])[H:29])([H:17])[H:18])([H:15])[H:16])[H:14]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('9\tsigma\t7\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O C1CC[C@:20]2([C@H](C1)CCC[NH:10]2)[OH2+:21]>>C1CC[C@:20]2=[NH+:10]CCC[C@H]2C1.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C1CC[C@:20]2([C@H:11]([CH2:10]1)CCCN2)[OH2+:21]>>C1CC[C@:20]2([CH2:10]1)[C@@H+:11]CCCN2.[OH2:21] 10,11=10,20;20,21=21
6693

---

[H:10013][C:10004]1([C:10005]([C:10006]([C@:10002]2([C@:10007]([C:10009]1([H:10019])[H:10020])([C:10010]([C:10011]([C:10012]([N:10001]2[H:10027])([H:10025])[H:10026])([H:10023])[H:10024])([H:10021])[H:10022])[H:10008])[O+:10003]([H:10028])[H:10029])([H:10017])[H:10018])([H:10015])[H:10016])[H:10014].[H:13][C:4]1([C:5]([C:6]([C@:2]2([C@:7]([C:9]1([H:19])[H:20])([C:10]([C:11]([C:12]([N:1]2[H:27])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:8])[O+:3]([H:28])[H:29])([H:17])[H:18])([H:15])[H:16])[H:14]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '10025\tsigma\t10012\t2; 10001\tsigma\t10027\t2')
n_N > σ^*_C-O C1CC[C@]2([C@H](C1)CCCN2)[OH2+].C1CC[C@:20]2([C@H](C1)CCC[NH:10]2)[OH2+:21]>>C1CC[C@:20]2=[NH+:10]CCC[C@H]2C1.C1CC[C@]2([C@H](C1)CCCN2)[OH2+].[OH2:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-H [H:20][CH:21]1CC[C@H]2CCCC[C@@]2([N:22]1[H:23])[OH2+].C1CC[C@]2([C@H](C1)CCC[NH:10]2)[OH2+]>>[H-:23].[H:20][NH+:10]1CCC[C@@H]2[C@@]1(CCCC2)[OH2+].C1CC[C@]2([C@H](C1)CC[CH:21]=[N:22]2)[OH2+] 10=20;20,21=21,22;22,23=23
6694

---

[H:12][B-:11]([H:8])([H:9])[C:3]#[N:4].[H:10][C:1](=[O:2])[C:6]#[C-:5].[Na+:7]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '6\tpi\t5\t2')
σ_H-B > π^*_C=O [H:10][BH2-:11]C#N.[C-]#C[CH:20]=[O:21].[Na+]>>[H:10][CH:20](C#[C-])[O-:21].[BH2:11]C#N.[Na+] 10,11=10,20;20,21=21
σ_H-B > π^*_C#C [H:10][BH2-:11]C#N.[C-:21]#[C:20]C=O.[Na+]>>[H:10][C:20](=[C-2:21])C=O.[BH2:11]C#N.[Na+] 10,11=10,20;20,21=21
6696

---

[H:12][B-:11]([H:8])([H:9])[C:3]#[N:4].[H:10][C:1](=[O:2])[C:6]#[C-:5].[Na+:7]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '7\ts\tNone\t0')
σ_H-B > π^*_C=O [H:10][BH2-:11]C#N.[C-]#C[CH:20]=[O:21].[Na+]>>[H:10][CH:20](C#[C-])[O-:21].[BH2:11]C#N.[Na+] 10,11=10,20;20,21=21
σ_H-B > p_Na [H:10][BH2-:11]C#N.[C-]#CC=O.[Na+:20]>>[H:10][Na:20].[BH2:11]C#N.[C-]#CC=O 10,11=10,20
6696

---

[H:12][B-:11]([H:8])([H:9])[C:3]#[N:4].[H:10][C:1](=[O:2])[C:6]#[C-:5].[Na+:7]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('11\tsigma\t12\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH2-:11]C#N.[C-]#C[CH:20]=[O:21].[Na+]>>[H:10][CH:20](C#[C-])[O-:21].[BH2:11]C#N.[Na+] 10,11=10,20;20,21=21
σ_B-H > π^*_C=O [H:11][BH2-:10]C#N.[C-]#C[CH:20]=[O:21].[Na+]>>[H+:11].[BH2-:10](C#N)[CH:20](C#[C-])[O-:21].[Na+] 10,11=10,20;20,21=21
6696

---

[H:8][C:3]([H:9])([H:10])[O:5][H:1].[H:11][C:6]([H:12])([C:4]#[C-:2])[O-:7]
('2\tsp\tNone\t2', '1\tsigma\t5\t2') ('2\tpi\t4\t2; 6\tsigma\t7\t2', '1\tsigma\t5\t2')
n_C > σ^*_H-O [H:20][O:21]C.[C-:10]#CC[O-]>>[H:20][C:10]#CC[O-].C[O-:21] 10=20;20,21=21
σ_C-O > π_C#C > σ^*_H-O [H:20][O:21]C.[C-:10]#[C:11][CH2:12][O-:13]>>[H:20][C-:10]=[C:11]=[CH2:12].C[O-:21].[O:13] 10,11=10,20;12,13=11,12;20,21=21
6699

---

[H:8][C:3]([H:9])([H:10])[O:5][H:1].[H:11][C:7]([H:12])([C:6]#[C-:4])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tpi\t6\t2')
n_O > σ^*_H-O [H:20][O:21]C.[C-]#CC[O-:10]>>[H:20][O:10]CC#[C-].C[O-:21] 10=20;20,21=21
n_O > π^*_C#C CO.[C-:20]#[C:21]C[O-:10]>>CO.C1[C-:21]=[C-:20][O:10]1 10=20;20,21=21
6702

---

[H:8][C:3]([H:9])([H:10])[O:5][H:1].[H:11][C:7]([H:12])([C:6]#[C-:4])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '11\tsigma\t7\t2; 6\tpi\t4\t2')
n_O > σ^*_H-O [H:20][O:21]C.[C-]#CC[O-:10]>>[H:20][O:10]CC#[C-].C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C#C [H:20][CH:21]([C:22]#[C-:23])[O-:10].CO>>[H:20][O:10][CH:21]=[C:22]=[C-2:23].CO 10=20;20,21=21,22;22,23=23
6702

---

[H:8][C:3]([H:9])([H:10])[O:5][H:1].[H:11][C:6]([H:12])([C:4]#[C-:2])[O-:7]
('2\tsp\tNone\t2', '1\tsigma\t5\t2') ('7\tsigma\t6\t2', '1\tsigma\t5\t2')
n_C > σ^*_H-O [H:20][O:21]C.[C-:10]#CC[O-]>>[H:20][C:10]#CC[O-].C[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]C.[C-]#C[CH2:11][O-:10]>>[H:20][O-:10].C[O-:21].[CH2+:11]C#[C-] 10,11=10,20;20,21=21
6704

---

[H:8][C:3]([H:9])([H:10])[O:5][H:1].[H:11][C:7]([H:12])([C:6]#[C-:4])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tpi\t4\t2')
n_O > σ^*_H-O [H:20][O:21]C.[C-]#CC[O-:10]>>[H:20][O:10]CC#[C-].C[O-:21] 10=20;20,21=21
n_O > π^*_C#C CO.[C-:21]#[C:20]C[O-:10]>>CO.[C-2:21]=[C:20]1C[O:10]1 10=20;20,21=21
6707

---

[H:8][C:3]([H:9])([H:10])[O:5][H:1].[H:11][C:7]([H:12])([C:6]#[C-:4])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tpi\t6\t2; 7\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]C.[C-]#CC[O-:10]>>[H:20][O:10]CC#[C-].C[O-:21] 10=20;20,21=21
n_O > π^*_C#C > σ^*_C-H [H:23][CH:22]([C:21]#[C-:20])[O-:10].CO>>[H-:23].CO.[CH:22]1=[C:21]=[C-:20][O:10]1 10=20;20,21=21,22;22,23=23
6707

---

[H:11][C:4]#[C:6][C:7]([H:12])([H:13])[O-:2].[H:8][C:3]([H:9])([H:10])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tpi\t4\t2')
n_O > σ^*_H-O [H:20][O:21]C.C#CC[O-:10]>>[H:20][O:10]CC#C.C[O-:21] 10=20;20,21=21
n_O > π^*_C#C CO.[CH:21]#[C:20]C[O-:10]>>CO.[CH-:21]=[C:20]1C[O:10]1 10=20;20,21=21
6709

---

[H:11][C:4]#[C:6][C:7]([H:12])([H:13])[O-:2].[H:8][C:3]([H:9])([H:10])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '7\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]C.C#CC[O-:10]>>[H:20][O:10]CC#C.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C#C)[O-:10].CO>>[H-:21].CO.C#C[CH:20]=[O:10] 10=20;20,21=21
6709

---

[H:10008][C:10003]([H:10009])([H:10010])[O:10005][H:10001].[H:8][C:3]([H:9])([H:10])[O:5][H:1].[H:11][C:6]([H:12])([C:4]#[C-:2])[O:7][H:13]
('2\tsp\tNone\t2', '1\tsigma\t5\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t5\t2')
n_C > σ^*_H-O [H:20][O:21]C.CO.[C-:10]#CCO>>[H:20][C:10]#CCO.CO.C[O-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O:11]C.[H:20][O:21]C.[C-]#CCO>>[H:10][H:20].C[O-:21].C[O+:11].[C-]#CCO 10,11=10,20;20,21=21
6714

---

[H:12][B-:11]([H:10])([H:13])[C:3]#[N:4].[H:17]/[C:7](=[C:6](/[H:16])\[C:5]([H:14])([H:15])[O-:8])/[C:1](=[O:2])[H:18].[Na+:9]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '7\tpi\t6\t2')
σ_H-B > π^*_C=O [H:10][BH2-:11]C#N.C(/C=C/[CH:20]=[O:21])[O-].[Na+]>>[H:10][CH:20](/C=C/C[O-])[O-:21].[BH2:11]C#N.[Na+] 10,11=10,20;20,21=21
σ_H-B > π^*_C=C [H:10][BH2-:11]C#N.C(/[CH:21]=[CH:20]/C=O)[O-].[Na+]>>[H:10][CH:20]([CH-:21]C[O-])C=O.[BH2:11]C#N.[Na+] 10,11=10,20;20,21=21
6715

---

[H:12][B-:11]([H:10])([H:13])[C:3]#[N:4].[H:17]/[C:7](=[C:6](/[H:16])\[C:5]([H:14])([H:15])[O-:8])/[C:1](=[O:2])[H:18].[Na+:9]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '6\tpi\t7\t2; 1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH2-:11]C#N.C(/C=C/[CH:20]=[O:21])[O-].[Na+]>>[H:10][CH:20](/C=C/C[O-])[O-:21].[BH2:11]C#N.[Na+] 10,11=10,20;20,21=21
σ_H-B > π^*_C=C > π^*_C=O [H:10][BH2-:11]C#N.C(/[CH:20]=[CH:21]/[CH:22]=[O:23])[O-].[Na+]>>[H:10][CH:20](C[O-])[CH:21]=[CH:22][O-:23].[BH2:11]C#N.[Na+] 10,11=10,20;20,21=21,22;22,23=23
6715

---

[H:12][B-:11]([H:10])([H:13])[C:3]#[N:4].[H:10017]/[C:10007](=[C:10006](/[H:10016])\[C:10005]([H:10014])([H:10015])[O-:10008])/[C:10001](=[O:10002])[H:10018].[H:17]/[C:7](=[C:6](/[H:16])\[C:5]([H:14])([H:15])[O-:8])/[C:1](=[O:2])[H:18].[Na+:9]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10001\tsigma\t10007\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH2-:11]C#N.C(/C=C/C=O)[O-].C(/C=C/[CH:20]=[O:21])[O-].[Na+]>>[H:10][CH:20](/C=C/C[O-])[O-:21].[BH2:11]C#N.C(/C=C/C=O)[O-].[Na+] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [BH3-]C#N.C(/C=[CH:11]/[CH:10]=O)[O-].C(/C=C/[CH:20]=[O:21])[O-].[Na+]>>[H]/[C+:11]=C/C[O-].[BH3-]C#N.C(/C=C/[CH:20]([CH:10]=O)[O-:21])[O-].[Na+] 10,11=10,20;20,21=21
6717

---

[H:15]/[C:6](=[C:7](/[H:16])\[C:8]([H:17])([H:18])[O-:2])/[C:4]([H:13])([H:14])[O-:9].[H:10][C:3]([H:11])([H:12])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '17\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]C.C(/C=C/C[O-])[O-:10]>>[H:20][O:10]C/C=C/C[O-].C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](/C=C/C[O-])[O-:10].CO>>[H:20][O:10][CH-:21]/C=C/C[O-].CO 10=20;20,21=21
6718

---

[H:16]/[C:7](=[C:6](/[H:15])\[C:4]([H:13])([H:14])[O:9][H:19])/[C:8]([H:17])([H:18])[O-:2].[H:10][C:3]([H:11])([H:12])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]C.C(/C=C/C[O-:10])O>>[H:20][O:10]C/C=C/CO.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CO.[CH2:20](/C=C/C[O-:10])[OH:21]>>CO.[CH2:20]1C=CC[O:10]1.[OH-:21] 10=20;20,21=21
6721

---

[H:16]/[C:7](=[C:6](/[H:15])\[C:4]([H:13])([H:14])[O:9][H:19])/[C:8]([H:17])([H:18])[O-:2].[H:10][C:3]([H:11])([H:12])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '15\tsigma\t6\t2; 4\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]C.C(/C=C/C[O-:10])O>>[H:20][O:10]C/C=C/CO.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22](/[C:21](=C/C[O-:10])/[H:20])O.CO>>[H-:23].[H:20][O:10]CC=[C:21]=[CH:22]O.CO 10=20;20,21=21,22;22,23=23
6721

---

[H:16]/[C:7](=[C:6](/[H:15])\[C:4]([H:13])([H:14])[O:9][H:19])/[C:8]([H:17])([H:18])[O-:2].[H:10][C:3]([H:11])([H:12])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]C.C(/C=C/C[O-:10])O>>[H:20][O:10]C/C=C/CO.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21]/[C:20](=C\C[O-:10])/CO.CO>>[H-:21].CO.C1C=[C:20]([O:10]1)CO 10=20;20,21=21
6721

---

[H:16]/[C:7](=[C:6](/[H:15])\[C:4]([H:13])([H:14])[O:9][H:19])/[C:8]([H:17])([H:18])[O-:2].[H:10][C:3]([H:11])([H:12])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]C.C(/C=C/C[O-:10])O>>[H:20][O:10]C/C=C/CO.C[O-:21] 10=20;20,21=21
n_O > σ^*_O-C CO.[CH2:21](/C=C/C[O-:10])[OH:20]>>CO.[CH2-:21]/C=C/C[O:10][OH:20] 10=20;20,21=21
6721

---

[H:16]/[C:7](=[C:6](/[H:15])\[C:4]([H:13])([H:14])[O:9][H:19])/[C:8]([H:17])([H:18])[O-:2].[H:10][C:3]([H:11])([H:12])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10\tsigma\t3\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.C(/C=C/C[O-:10])O>>[H:20][O:10]C/C=C/CO.C[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][O:21][H:20].C(/C=C/C[O-])O>>[H:10][H:20].[CH2+:11][O-:21].C(/C=C/C[O-])O 10,11=10,20;20,21=21
6721

---

[H:10016]/[C:10007](=[C:10006](/[H:10015])\[C:10004]([H:10013])([H:10014])[O:10009][H:10019])/[C:10008]([H:10017])([H:10018])[O-:10002].[H:16]/[C:7](=[C:6](/[H:15])\[C:4]([H:13])([H:14])[O:9][H:19])/[C:8]([H:17])([H:18])[O-:2].[H:10][C:3]([H:11])([H:12])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10008\t2')
n_O > σ^*_H-O [H:20][O:21]C.C(/C=C/C[O-])O.C(/C=C/C[O-:10])O>>[H:20][O:10]C/C=C/CO.C[O-:21].C(/C=C/C[O-])O 10=20;20,21=21
n_O > σ^*_O-C CO.C(/C=C/[CH2:21][O-:20])O.C(/C=C/C[O-:10])O>>CO.[CH2-:21]/C=C/CO.C(/C=C/C[O:10][O-:20])O 10=20;20,21=21
6722

---

[H:16]/[C:7](=[C:6](/[H:15])\[C:4]([H:13])([H:14])[O:9][H:19])/[C:8]([H:17])([H:18])[O-:2].[H:10010][C:10003]([H:10011])([H:10012])[O:10005][H:10001].[H:10][C:3]([H:11])([H:12])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsigma\t10001\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.CO.C(/C=C/C[O-:10])O>>[H:20][O:10]C/C=C/CO.CO.C[O-:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][O:10]C.[H:20][O:21]C.C(/C=C/C[O-])O>>[H+:11].[H:20][O:10]C.C[O-:21].C(/C=C/C[O-])O 10,11=10,20;20,21=21
6723

---

[H:12][B-:11]([H:15])([H:16])[C:3]#[N:4].[H:17][c:5]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:1](=[O:2])[H:21])[Mg:13][Br:14])[H:19])[H:18]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '10\tpi\t5\t2; 6\tpi\t7\t2')
σ_H-B > π^*_C=O [H:10][BH2-:11]C#N.c1ccc(c(c1)[CH:20]=[O:21])[Mg]Br>>[H:10][CH:20](c1ccccc1[Mg]Br)[O-:21].[BH2:11]C#N 10,11=10,20;20,21=21
σ_H-B > π^*_C:C > π^*_C:C [H:10][BH2-:11]C#N.[cH:21]1[cH:22][cH:23]c(c([cH:20]1)C=O)[Mg]Br>>[H:10][cH:20]1[cH:21][cH:22][cH-:23]c(c1C=O)[Mg]Br.[BH2:11]C#N 10,11=10,20;20,21=21,22;22,23=23
6724

---

[H:12][B-:11]([H:15])([H:16])[C:3]#[N:4].[H:17][c:5]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:1](=[O:2])[H:21])[Mg:13][Br:14])[H:19])[H:18]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '20\tsigma\t10\t2; 9\tpi\t8\t2')
σ_H-B > π^*_C=O [H:10][BH2-:11]C#N.c1ccc(c(c1)[CH:20]=[O:21])[Mg]Br>>[H:10][CH:20](c1ccccc1[Mg]Br)[O-:21].[BH2:11]C#N 10,11=10,20;20,21=21
σ_H-B > σ^*_H-C > π^*_C:C [H:10][BH2-:11]C#N.[H:20][c:21]1ccc[c:23]([c:22]1C=O)[Mg]Br>>[H:10][H:20].[BH2:11]C#N.c1c[c:21][c:22]([c-:23]([cH]1)[Mg]Br)C=O 10,11=10,20;20,21=21,22;22,23=23
6724

---

[H:12][B-:11]([H:15])([H:16])[C:3]#[N:4].[H:17][c:5]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:1](=[O:2])[H:21])[Mg:13][Br:14])[H:19])[H:18]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '21\tsigma\t1\t2; 9\tsigma\t10\t2')
σ_H-B > π^*_C=O [H:10][BH2-:11]C#N.c1ccc(c(c1)[CH:20]=[O:21])[Mg]Br>>[H:10][CH:20](c1ccccc1[Mg]Br)[O-:21].[BH2:11]C#N 10,11=10,20;20,21=21
σ_H-B > σ^*_H-C > σ^*_C-C [H:10][BH2-:11]C#N.[H:20][C:21](=O)[c:22]1[cH:23]cccc1[Mg]Br>>[H:10][H:20].[BH2:11]C#N.[cH-:23]=cc=cc(=[c:22]=[C:21]=O)[Mg]Br 10,11=10,20;20,21=21,22;22,23=23
6724

---

[H:12][B-:11]([H:15])([H:16])[C:3]#[N:4].[H:17][c:5]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:1](=[O:2])[H:21])[Mg:13][Br:14])[H:19])[H:18]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '20\tsigma\t10\t2; 9\tsigma\t1\t2')
σ_H-B > π^*_C=O [H:10][BH2-:11]C#N.c1ccc(c(c1)[CH:20]=[O:21])[Mg]Br>>[H:10][CH:20](c1ccccc1[Mg]Br)[O-:21].[BH2:11]C#N 10,11=10,20;20,21=21
σ_H-B > σ^*_H-C > σ^*_C-C [H:10][BH2-:11]C#N.[H:20][c:21]1cccc([c:22]1[CH:23]=O)[Mg]Br>>[H:10][H:20].[BH2:11]C#N.[CH-:23]=O.c1c[c:21][c:22]c(c1)[Mg]Br 10,11=10,20;20,21=21,22;22,23=23
6724

---

[H:12][B-:11]([H:15])([H:16])[C:3]#[N:4].[H:17][c:5]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:1](=[O:2])[H:21])[Mg:13][Br:14])[H:19])[H:18]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('14\tsigma\t13\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH2-:11]C#N.c1ccc(c(c1)[CH:20]=[O:21])[Mg]Br>>[H:10][CH:20](c1ccccc1[Mg]Br)[O-:21].[BH2:11]C#N 10,11=10,20;20,21=21
σ_Br-Mg > π^*_C=O [BH3-]C#N.c1ccc(c(c1)[CH:20]=[O:21])[Mg:11][Br:10]>>[BH3-]C#N.c1ccc(c(c1)[CH:20]([O-:21])[Br:10])[Mg+:11] 10,11=10,20;20,21=21
6724

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O:21]C.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc(c(c1)C[O-:10])[Mg]Br.CO>>[H-:21].CO.c1cc(c2c[c:20]1[O:10]C2)[Mg]Br 10=20;20,21=21
6727

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '7\tpi\t6\t2; 4\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O:21]C.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.C[O-:21] 10=20;20,21=21
n_O > π^*_C:C > σ^*_C-H [H:23][c:22]1[cH:21][cH:20]c(c(c1)C[O-:10])[Mg]Br.CO>>[H-:23].CO.[cH:21]1[c:22]cc2c([cH:20]1[O:10]C2)[Mg]Br 10=20;20,21=21,22;22,23=23
6727

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]C.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CO.c1ccc([c:20]([cH:21]1)C[O-:10])[Mg]Br>>[cH-:21]=cc=cc(=[c:20]1C[O:10]1)[Mg]Br.CO 10=20;20,21=21
6727

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '8\tpi\t9\t2; 11\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][O:21]C.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.C[O-:21] 10=20;20,21=21
n_O > π^*_C:C > σ^*_C-H [H:23][CH:22]([c:21]1cccc[c:20]1[Mg]Br)[O-:10].CO>>[H-:23].CO.c1cc[c:20]2([c:21](=[CH:22][O:10]2)c1)[Mg]Br 10=20;20,21=21,22;22,23=23
6727

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2; 12\tp\tNone\t0')
n_O > σ^*_H-O [H:20][O:21]C.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.C[O-:21] 10=20;20,21=21
n_O > π^*_C:C > p_Mg CO.c1cc[c:21]([c:20](c1)C[O-:10])[Mg:22]Br>>CO.c1cc[c:20]2([c:21](=[Mg-:22]Br)c1)C[O:10]2 10=20;20,21=21,22
6727

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t14\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.C[O-:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH2:10][O:21][H:20].c1ccc(c(c1)C[O-])[Mg]Br>>[H+:11].[H:20][CH2:10][O-:21].c1ccc(c(c1)C[O-])[Mg]Br 10,11=10,20;20,21=21
6727

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10\tpi\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.C[O-:21] 10=20;20,21=21
π_C:C > σ^*_H-O [H:20][O:21]C.[cH:11]1ccc(c([cH:10]1)C[O-])[Mg]Br>>[H:20][cH:10]1[cH+:11]ccc(c1C[O-])[Mg]Br.C[O-:21] 10,11=10,20;20,21=21
6727

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('17\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.C[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1ccc(c(c1)C[O-])[Mg]Br.[H:20][O:21]C>>[H:10][H:20].C[O-:21].c1cc(c(c[c+:11]1)C[O-])[Mg]Br 10,11=10,20;20,21=21
6727

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('19\tsigma\t7\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.C[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cccc(c1[Mg]Br)C[O-].[H:20][O:21]C>>[H:10][H:20].C[O-:21].c1c[c+:11]c(c(c1)C[O-])[Mg]Br 10,11=10,20;20,21=21
6727

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:10014][C:10003]([H:10015])([H:10016])[O:10005][H:10001].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsigma\t10003\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.CO.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.CO.C[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]C.[CH3:11][OH:10].c1ccc(c(c1)C[O-])[Mg]Br>>[H:20][OH:10].[CH3+:11].C[O-:21].c1ccc(c(c1)C[O-])[Mg]Br 10,11=10,20;20,21=21
6729

---

[H:17][C:6]1=[C:7]([C:8](=[C:3]([C:9](=[C:10]1[H:20])[C:11]([H:21])([H:22])[O:12][H:23])[Mg:2][Br:13])[H:19])[H:18].[H:14][C:4]([H:15])([H:16])[O:5][H:1]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '4\tsigma\t14\t2')
σ_C-Mg > σ^*_H-O [H:20][O:21]C.C1=CC=[C:10](C(=C1)CO)[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1CO.C[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_C-H [H:21][CH2:20]O.C1=CC=[C:10](C(=C1)CO)[Mg:11]Br>>[H-:21].C1=CC=[C:10](C(=C1)CO)[CH2:20]O.[Mg+:11]Br 10,11=10,20;20,21=21
6730

---

[H:17][C:6]1=[C:7]([C:8](=[C:3]([C:9](=[C:10]1[H:20])[C:11]([H:21])([H:22])[O:12][H:23])[Mg:2][Br:13])[H:19])[H:18].[H:14][C:4]([H:15])([H:16])[O:5][H:1]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('8\tpi\t3\t2; 9\tpi\t10\t2', '1\tsigma\t5\t2')
σ_C-Mg > σ^*_H-O [H:20][O:21]C.C1=CC=[C:10](C(=C1)CO)[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1CO.C[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
π_C=C > π_C=C > σ^*_H-O [H:20][O:21]C.C1=C[CH:10]=[C:11]([C:12](=[CH:13]1)CO)[Mg]Br>>[H:20][CH:10]1C=C[CH+:13][C:12](=[C:11]1[Mg]Br)CO.C[O-:21] 10,11=10,20;12,13=11,12;20,21=21
6730

---

[H:17][C:6]1=[C:7]([C:8](=[C:3]([C:9](=[C:10]1[H:20])[C:11]([H:21])([H:22])[O:12][H:23])[Mg:2][Br:13])[H:19])[H:18].[H:14][C:4]([H:15])([H:16])[O:5][H:1]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('7\tpi\t6\t2; 10\tsigma\t20\t2', '1\tsigma\t5\t2')
σ_C-Mg > σ^*_H-O [H:20][O:21]C.C1=CC=[C:10](C(=C1)CO)[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1CO.C[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][C:12]1=C(C(=C[CH:10]=[CH:11]1)[Mg]Br)CO.[H:20][O:21]C>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=C(C(=C1)[Mg]Br)CO.C[O-:21] 10,11=10,20;12,13=11,12;20,21=21
6730

---

[H:17][C:6]1=[C:7]([C:8](=[C:3]([C:9](=[C:10]1[H:20])[C:11]([H:21])([H:22])[O:12][H:23])[Mg:2][Br:13])[H:19])[H:18].[H:14][C:4]([H:15])([H:16])[O:5][H:1]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('11\tsigma\t12\t2', '1\tsigma\t5\t2')
σ_C-Mg > σ^*_H-O [H:20][O:21]C.C1=CC=[C:10](C(=C1)CO)[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1CO.C[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-O > σ^*_H-O [H:20][O:21]C.C1=CC=C(C(=C1)[CH2:10][OH:11])[Mg]Br>>[H:20][CH2:10]C1=CC=CC=C1[Mg]Br.C[O-:21].[OH+:11] 10,11=10,20;20,21=21
6730

---

[H:17][C:6]1=[C:7]([C:8](=[C:3]([C:9](=[C:10]1[H:20])[C:11]([H:21])([H:22])[O:12][H:23])[Mg:2][Br:13])[H:19])[H:18].[H:14][C:4]([H:15])([H:16])[O:5][H:1]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('2\tsigma\t13\t2', '1\tsigma\t5\t2')
σ_C-Mg > σ^*_H-O [H:20][O:21]C.C1=CC=[C:10](C(=C1)CO)[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1CO.C[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_Mg-Br > σ^*_H-O [H:20][O:21]C.C1=CC=C(C(=C1)CO)[Mg:10][Br:11]>>[H:20][Mg:10]C1=CC=CC=C1CO.C[O-:21].[Br+:11] 10,11=10,20;20,21=21
6730

---

[H:10017][C:10006]1=[C:10007]([C:10008](=[C:10003]([C:10009](=[C:10010]1[H:10020])[C:10011]([H:10021])([H:10022])[O:10012][H:10023])[Mg:10002][Br:10013])[H:10019])[H:10018].[H:17][C:6]1=[C:7]([C:8](=[C:3]([C:9](=[C:10]1[H:20])[C:11]([H:21])([H:22])[O:12][H:23])[Mg:2][Br:13])[H:19])[H:18].[H:14][C:4]([H:15])([H:16])[O:5][H:1]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10010\tpi\t10009\t2; 10003\tsigma\t10002\t2')
σ_C-Mg > σ^*_H-O [H:20][O:21]C.C1=CC=C(C(=C1)CO)[Mg]Br.C1=CC=[C:10](C(=C1)CO)[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1CO.C[O-:21].C1=CC=C(C(=C1)CO)[Mg]Br.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > π^*_C=C > σ^*_C-Mg CO.C1=CC=[C:22]([C:21](=[CH:20]1)CO)[Mg:23]Br.C1=CC=[C:10](C(=C1)CO)[Mg:11]Br>>CO.C1=CC=[C:10](C(=C1)CO)[CH:20]2C=CC=[C:22]=[C:21]2CO.[Mg-:23]Br.[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
6731

---

[H:10017][C:10006]1=[C:10007]([C:10008](=[C:10003]([C:10009](=[C:10010]1[H:10020])[C:10011]([H:10021])([H:10022])[O:10012][H:10023])[Mg:10002][Br:10013])[H:10019])[H:10018].[H:17][C:6]1=[C:7]([C:8](=[C:3]([C:9](=[C:10]1[H:20])[C:11]([H:21])([H:22])[O:12][H:23])[Mg:2][Br:13])[H:19])[H:18].[H:14][C:4]([H:15])([H:16])[O:5][H:1]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10008\tpi\t10003\t2; 10002\tsigma\t10013\t2')
σ_C-Mg > σ^*_H-O [H:20][O:21]C.C1=CC=C(C(=C1)CO)[Mg]Br.C1=CC=[C:10](C(=C1)CO)[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1CO.C[O-:21].C1=CC=C(C(=C1)CO)[Mg]Br.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > π^*_C=C > σ^*_Mg-Br CO.C1=C[CH:20]=[C:21](C(=C1)CO)[Mg:22][Br:23].C1=CC=[C:10](C(=C1)CO)[Mg:11]Br>>CO.C1=CC=[C:10](C(=C1)CO)[CH:20]2C=CC=C([C:21]2=[Mg:22])CO.[Mg+:11]Br.[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
6731

---

[H-:5].[H:14][C:6]([H:15])([H:16])[C:2]([H:12])([H:13])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:9])([H:10])[H:11]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '9\tsigma\t1\t2')
n_H > σ^*_H-C [H-:10].[H:20][C@@:21](C)(CC)C#N>>[H:10][H:20].CC[C@@-:21](C)C#N 10=20;20,21=21
n_H > σ^*_H-C [H-:10].[H:20][CH2:21][C@H](CC)C#N>>[H:10][H:20].CC[C@@H]([CH2-:21])C#N 10=20;20,21=21
6733

---

[H-:5].[H:14][C:6]([H:15])([H:16])[C:2]([H:12])([H:13])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:9])([H:10])[H:11]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '14\tsigma\t6\t2')
n_H > σ^*_H-C [H-:10].[H:20][C@@:21](C)(CC)C#N>>[H:10][H:20].CC[C@@-:21](C)C#N 10=20;20,21=21
n_H > σ^*_H-C [H-:10].[H:20][CH2:21]C[C@@H](C)C#N>>[H:10][H:20].C[C@H](C[CH2-:21])C#N 10=20;20,21=21
6733

---

[H-:5].[H:14][C:6]([H:15])([H:16])[C:2]([H:12])([H:13])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:9])([H:10])[H:11]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('8\tsp\tNone\t2', '4\tsigma\t3\t2')
n_H > σ^*_H-C [H-:10].[H:20][C@@:21](C)(CC)C#N>>[H:10][H:20].CC[C@@-:21](C)C#N 10=20;20,21=21
n_N > σ^*_H-C [H-].[H:20][C@@:21](C)(CC)C#[N:10]>>[H-].[H:20][N+:10]#C[C@-:21](C)CC 10=20;20,21=21
6733

---

[H-:5].[H:15][C:6]([H:16])([H:17])[C:2]([H:13])([H:14])[C@@:3]([H:4])([C:1]([H:10])([H:11])[H:12])[N+:7](=[O:8])[O-:9]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('9\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_H > σ^*_H-C [H-:10].[H:20][C@@:21](C)(CC)[N+](=O)[O-]>>[H:10][H:20].CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C [H-].[H:20][C@@:21](C)(CC)[N+](=O)[O-:10]>>[H-].[H:20][O:10][N+](=O)[C@-:21](C)CC 10=20;20,21=21
6735

---

[H-:5].[H:13][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:12])[C:3]([H:4])([H:10])[H:11])[H:15])[H:14]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '14\tsigma\t7\t2; 8\tsigma\t9\t2')
n_H > σ^*_H-C [H-:10].[H:20][CH2:21]c1ccccn1>>[H:10][H:20].[CH2-:21]c1ccccn1 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-N [H-:10].[H:20][c:21]1ccc([n:23][cH:22]1)C>>[H:10][H:20].[cH:22]=[c:21]c=cc(=[n-:23])C 10=20;20,21=21,22;22,23=23
6737

---

[H-:5].[H:10013][c:10006]1[c:10007]([c:10008]([n:10009][c:10001]([c:10002]1[H:10012])[C:10003]([H:10004])([H:10010])[H:10011])[H:10015])[H:10014].[H:13][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:12])[C:3]([H:4])([H:10])[H:11])[H:15])[H:14]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('10009\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2')
n_H > σ^*_H-C [H-:10].[H:20][CH2:21]c1ccccn1.Cc1ccccn1>>[H:10][H:20].Cc1ccccn1.[CH2-:21]c1ccccn1 10=20;20,21=21
σ_C-H > π_N:C > σ^*_H-C [H-].[H:13][CH2:12][c:11]1cccc[n:10]1.[H:20][CH2:21]c1ccccn1>>[H-].[H+:13].[H:20][n:10]1cccc[c:11]1=[CH2:12].[CH2-:21]c1ccccn1 10,11=10,20;12,13=11,12;20,21=21
6738

---

[H-:5].[H:12][c:2]1[c:6]([n:7][c:8]([c:9]([c:1]1[C:3]([H:4])([H:10])[H:11])[H:15])[H:14])[H:13]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '7\tsigma\t6\t2')
n_H > σ^*_H-C [H-:10].[H:20][CH2:21]c1ccncc1>>[H:10][H:20].[CH2-:21]c1ccncc1 10=20;20,21=21
n_H > σ^*_N:C [H-:10].Cc1c[cH:21][n:20]cc1>>[H:10][n:20]1[cH-:21]cc(cc1)C 10=20;20,21=21
6739

---

[H-:5].[H:12][c:2]1[c:6]([n:7][c:8]([c:9]([c:1]1[C:3]([H:4])([H:10])[H:11])[H:15])[H:14])[H:13]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('7\tsigma\t6\t2', '4\tsigma\t3\t2')
n_H > σ^*_H-C [H-:10].[H:20][CH2:21]c1ccncc1>>[H:10][H:20].[CH2-:21]c1ccncc1 10=20;20,21=21
σ_N:C > σ^*_H-C [H-].[H:20][CH2:21]c1c[cH:11][n:10]cc1>>[H-].[H:20][n:10]1ccc(c[cH+:11]1)[CH2-:21] 10,11=10,20;20,21=21
6739

---

[H-:5].[H:20][C:11]([H:21])([H:22])[C:10]([H:18])([H:19])[O:9][C:7](=[O:8])[C:6]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1]([H:12])([H:13])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '1\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC(=O)OCC>>[H:10][H:20].CCOC(=O)CCC[O-:21] 10=20;20,21=21
n_H > σ^*_C-O [H-:10].CCOC(=O)CC[CH2:20][OH:21]>>[H:10][CH2:20]CCC(=O)OCC.[OH-:21] 10=20;20,21=21
6741

---

[H-:5].[H:20][C:11]([H:21])([H:22])[C:10]([H:18])([H:19])[O:9][C:7](=[O:8])[C:6]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1]([H:12])([H:13])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('8\tsp2\tNone\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC(=O)OCC>>[H:10][H:20].CCOC(=O)CCC[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H-].[H:20][O:21]CCCC(=[O:10])OCC>>[H-].[H:20][O+:10]=C(CCC[O-:21])OCC 10=20;20,21=21
6741

---

[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[O:6][C:1](=[O:2])[C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[C:9]([H:19])([H:20])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCO[C:20](=[O:21])CCC[O-:10]>>CCO[C:20]1(CCC[O:10]1)[O-:21] 10=20;20,21=21
σ_C-C > π^*_C=O [CH3:10][CH2:11]O[C:20](=[O:21])CCC[O-]>>[CH3:10][C:20](CCC[O-])([O-:21])O[CH2+:11] 10,11=10,20;20,21=21
6743

---

[H:10010][C:10003]([H:10011])([H:10012])[C:10004]([H:10013])([H:10014])[O:10006][C:10001](=[O:10002])[C:10007]([H:10015])([H:10016])[C:10008]([H:10017])([H:10018])[C:10009]([H:10019])([H:10020])[O-:10005].[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[O:6][C:1](=[O:2])[C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[C:9]([H:19])([H:20])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10007\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCOC(=O)CCC[O-].CCO[C:20](=[O:21])CCC[O-:10]>>CCOC(=O)CCC[O-].CCO[C:20]1(CCC[O:10]1)[O-:21] 10=20;20,21=21
σ_C-C > π^*_C=O CCO[C:10](=O)[CH2:11]CC[O-].CCO[C:20](=[O:21])CCC[O-]>>CCO[C:10](=O)[C:20](CCC[O-])([O-:21])OCC.[CH2+:11]CC[O-] 10,11=10,20;20,21=21
6745

---

[H:17][C:7]1([C:6]([C@:1]([O:9][C:8]1([H:19])[H:20])([O-:2])[O:3][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[H:12])([H:15])[H:16])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_C-O CC[O:21][C@:20]1(CCCO1)[O-:10]>>CC[O-:21].C1C[C@:20](=[O:10])OC1 10=20;20,21=21
n_O > σ^*_C-C CCO[C@]1(C[CH2:20][CH2:21]O1)[O-:10]>>CCO[C@@]1(C[CH2:20][O:10]1)O[CH2-:21] 10=20;20,21=21
6746

---

[H:10017][C:10007]1([C:10006]([C@:10001]([O:10009][C:10008]1([H:10019])[H:10020])([O-:10002])[O:10003][C:10005]([H:10013])([H:10014])[C:10004]([H:10010])([H:10011])[H:10012])([H:10015])[H:10016])[H:10018].[H:17][C:7]1([C:6]([C@:1]([O:9][C:8]1([H:19])[H:20])([O-:2])[O:3][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[H:12])([H:15])[H:16])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10005\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@]1(CCCO1)[O-].CC[O:21][C@:20]1(CCCO1)[O-:10]>>CC[O-:21].CCO[C@]1(CCCO1)[O-].C1C[C@:20](=[O:10])OC1 10=20;20,21=21
σ_O-C > σ^*_C-O C[CH2:11][O:10][C@]1(CCCO1)[O-].CC[O:21][C@:20]1(CCCO1)[O-]>>C[CH2+:11].CC[O-:21].C1C[C@](OC1)([O-])[O:10][C@@:20]2(CCCO2)[O-] 10,11=10,20;20,21=21
6748

---

[H:17][C:8]1([C:7]([C@:1]([O:3][C:9]1([H:19])[H:20])([O-:2])[O:6][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[H:12])([H:15])[H:16])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20]1(CCC[O:21]1)[O-:10]>>CCO[C@@:20](=[O:10])CCC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CCO[C@:20]1([CH2:10][CH2:11]C[O:21]1)[O-]>>CCO[C@:20](=[CH2:10])[O-].[CH2+:11]C[O-:21] 10,11=10,20;20,21=21
6749

---

[H:17][C:8]1([C:7]([C@:1]([O:3][C:9]1([H:19])[H:20])([O-:2])[O:6][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[H:12])([H:15])[H:16])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20]1(CCC[O:21]1)[O-:10]>>CCO[C@@:20](=[O:10])CCC[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10]1CC[O:21][C@@:20]1([O-])OCC>>[H+:11].CCO[C@:20](=[CH:10]CC[O-:21])[O-] 10,11=10,20;20,21=21
6749

---

[H:17][C:7]1([C:6]([C@@:1]([O:9][C:8]1([H:19])[H:20])([O-:2])[O:3][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[H:12])([H:15])[H:16])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20]1(CCCO1)[O-:10]>>CC[O-:21].C1C[C@@:20](=[O:10])OC1 10=20;20,21=21
n_O > σ^*_C-O C[CH2:20][O:21][C@@]1(CCCO1)[O-:10]>>C[CH2:20][O:10][C@]1(CCCO1)[O-:21] 10=20;20,21=21
6751

---

[H:17][C:7]1([C:6]([C@@:1]([O:9][C:8]1([H:19])[H:20])([O-:2])[O:3][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[H:12])([H:15])[H:16])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t7\t2; 6\tsigma\t1\t2')
n_O > σ^*_C-O CC[O:21][C@@:20]1(CCCO1)[O-:10]>>CC[O-:21].C1C[C@@:20](=[O:10])OC1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@@:23](OC1)([O-:10])OCC>>[H:20][O:10][C@@-:23](OCC)OC[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
6751

---

[H:17][C:7]1([C:6]([C@@:1]([O:9][C:8]1([H:19])[H:20])([O-:2])[O:3][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[H:12])([H:15])[H:16])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20]1(CCCO1)[O-:10]>>CC[O-:21].C1C[C@@:20](=[O:10])OC1 10=20;20,21=21
σ_C-C > σ^*_C-O CC[O:21][C@@:20]1(C[CH2:11][CH2:10]O1)[O-]>>CC[O-:21].[CH2+:11]C[C@@:20]1([CH2:10]O1)[O-] 10,11=10,20;20,21=21
6751

---

[H:17][C:8]1([C:7]([C@@:1]([O:3][C:9]1([H:19])[H:20])([O-:2])[O:6][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[H:12])([H:15])[H:16])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20]1(CCC[O:21]1)[O-:10]>>CCO[C@:20](=[O:10])CCC[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10]CO[C@@:20]1(CCC[O:21]1)[O-]>>[H+:11].[CH2:10]1CO[C@:20]1(CCC[O-:21])[O-] 10,11=10,20;20,21=21
6754

---

[H:17][C:8]1([C:7]([C@@:1]([O:3][C:9]1([H:19])[H:20])([O-:2])[O:6][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[H:12])([H:15])[H:16])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20]1(CCC[O:21]1)[O-:10]>>CCO[C@:20](=[O:10])CCC[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10]1CC[O:21][C@:20]1([O-])OCC>>[H+:11].CCO[C@@:20](=[CH:10]CC[O-:21])[O-] 10,11=10,20;20,21=21
6754

---

[H:17][C:8]1([C:7]([C@@:1]([O:3][C:9]1([H:19])[H:20])([O-:2])[O:6][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[H:12])([H:15])[H:16])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('17\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20]1(CCC[O:21]1)[O-:10]>>CCO[C@:20](=[O:10])CCC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11]1C[C@@:20]([O:21]C1)([O-])OCC>>[H:10][C@@:20](C[CH+:11]C[O-:21])([O-])OCC 10,11=10,20;20,21=21
6754

---

[H:10017][C:10008]1([C:10007]([C@@:10001]([O:10003][C:10009]1([H:10019])[H:10020])([O-:10002])[O:10006][C:10005]([H:10013])([H:10014])[C:10004]([H:10010])([H:10011])[H:10012])([H:10015])[H:10016])[H:10018].[H:17][C:8]1([C:7]([C@@:1]([O:3][C:9]1([H:19])[H:20])([O-:2])[O:6][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[H:12])([H:15])[H:16])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@]1(CCCO1)[O-].CCO[C@@:20]1(CCC[O:21]1)[O-:10]>>CCO[C@:20](=[O:10])CCC[O-:21].CCO[C@@]1(CCCO1)[O-] 10=20;20,21=21
σ_C-O > σ^*_C-O CC[O:11][C@@:10]1(CCCO1)[O-].CCO[C@@:20]1(CCC[O:21]1)[O-]>>CC[O+:11].CCO[C@@:20](CCC[O-:21])([C@@:10]1(CCCO1)[O-])[O-] 10,11=10,20;20,21=21
6755

---

[H:10017][C:10008]1([C:10007]([C@@:10001]([O:10003][C:10009]1([H:10019])[H:10020])([O-:10002])[O:10006][C:10005]([H:10013])([H:10014])[C:10004]([H:10010])([H:10011])[H:10012])([H:10015])[H:10016])[H:10018].[H:17][C:8]1([C:7]([C@@:1]([O:3][C:9]1([H:19])[H:20])([O-:2])[O:6][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[H:12])([H:15])[H:16])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@]1(CCCO1)[O-].CCO[C@@:20]1(CCC[O:21]1)[O-:10]>>CCO[C@:20](=[O:10])CCC[O-:21].CCO[C@@]1(CCCO1)[O-] 10=20;20,21=21
σ_O-C > σ^*_C-O CCO[C@@:11]1(CCC[O:10]1)[O-].CCO[C@@:20]1(CCC[O:21]1)[O-]>>CCO[C@@+:11](CCC[O:10][C@@:20](CCC[O-:21])([O-])OCC)[O-] 10,11=10,20;20,21=21
6755

---

[H:10005][C:10001]([H:10006])([C:10003]#[N:10004])[O-:10002].[H:5][C:1]([H:6])([C:3]#[N:4])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C C(C#N)[O-].[CH2:20]([C:21]#N)[O-:10]>>[CH2:20]=[O:10].[C-:21]#N.C(C#N)[O-] 10=20;20,21=21
σ_C-C > σ^*_C-C [CH2:10]([C:11]#N)[O-].[CH2:20]([C:21]#N)[O-]>>[C-:21]#N.[C+:11]#N.[CH2:10]([CH2:20][O-])[O-] 10,11=10,20;20,21=21
6765

---

[H-:5].[H:8][C:1](=[O:2])[C:3]([H:4])([H:6])[H:7]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '4\tsigma\t3\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH2:21][CH:22]=[O:23]>>[H:10][H:20].[CH2:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_H-C [H-:10].[H:20][CH2:21]C=O>>[H:10][H:20].[CH2-:21]C=O 10=20;20,21=21
6770

---

[H-:5].[H:10012][C:10007]([H:10013])([H:10014])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10008])[C:10006]([H:10009])([H:10010])[H:10011].[H:12][C:7]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:4])([H:8])[C:6]([H:9])([H:10])[H:11]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C)[C:22](=[O:23])C.CCC(=O)C>>[H:10][H:20].CCC(=O)C.C[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21](C)[C:22](=[O:23])C.C[CH2:10][C:11](=O)C>>[H-].[H:20][CH2:10]C.C[CH:21]=[C:22](C)[O-:23].C[C+:11]=O 10,11=10,20;20,21=21,22;22,23=23
6775

---

[H-:5].[H:10012][C:10007]([H:10013])([H:10014])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10008])[C:10006]([H:10009])([H:10010])[H:10011].[H:12][C:7]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:4])([H:8])[C:6]([H:9])([H:10])[H:11]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C)[C:22](=[O:23])C.CCC(=O)C>>[H:10][H:20].CCC(=O)C.C[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H-].[H:13][CH:12](C)[C:11](=[O:10])C.[H:20][CH:21](C)[C:22](=[O:23])C>>[H-].[H+:13].[H:20][O:10][C:11](=[CH:12]C)C.C[CH:21]=[C:22](C)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
6775

---

[H-:5].[H:18][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:17])[H:16])[C:3]([H:4])([H:15])[C:1](=[O:2])[C:12]([H:21])([C:13]([H:22])([H:23])[H:24])[C:14]([H:25])([H:26])[H:27])[H:20])[H:19]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '7\tpi\t8\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C>>[H:10][H:20].CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > π^*_C-C [H-:10].CC(C)C(=O)Cc1ccc[cH:21][cH:20]1>>[H:10][cH:20]=c(c=cc=[cH-:21])CC(=O)C(C)C 10=20;20,21=21
6778

---

[H-:5].[H:18][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:17])[H:16])[C:3]([H:4])([H:15])[C:1](=[O:2])[C:12]([H:21])([C:13]([H:22])([H:23])[H:24])[C:14]([H:25])([H:26])[H:27])[H:20])[H:19]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '21\tsigma\t12\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C>>[H:10][H:20].CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][C:21](C)(C)[C:22](=[O:23])Cc1ccccc1>>[H:10][H:20].C[C:21](=[C:22](Cc1ccccc1)[O-:23])C 10=20;20,21=21,22;22,23=23
6778

---

[H-:5].[H:16][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:15])[H:14])[C:3]([H:4])([H:13])[C:1](=[O:2])[C:12]([H:19])([H:20])[H:21])[H:18])[H:17]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '3\tsigma\t6\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])C>>[H:10][H:20].C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_C-C [H-:10].CC(=O)[CH2:20][c:21]1ccccc1>>[H:10][CH2:20]C(=O)C.c1cc[c-:21]cc1 10=20;20,21=21
6780

---

[H-:5].[H:16][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:15])[H:14])[C:3]([H:4])([H:13])[C:1](=[O:2])[C:12]([H:19])([H:20])[H:21])[H:18])[H:17]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '1\tsigma\t3\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])C>>[H:10][H:20].C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_C-C [H-:10].C[C:20](=O)[CH2:21]c1ccccc1>>[H:10][C:20](=O)C.[CH2-:21]c1ccccc1 10=20;20,21=21
6780

---

[H-:5].[H:16][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:15])[H:14])[C:3]([H:4])([H:13])[C:1](=[O:2])[C:12]([H:19])([H:20])[H:21])[H:18])[H:17]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])C>>[H:10][H:20].C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > π^*_C=O [H-:10].C[C:20](=[O:21])Cc1ccccc1>>[H:10][C:20](C)(Cc1ccccc1)[O-:21] 10=20;20,21=21
6780

---

[H-:5].[H:16][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:15])[H:14])[C:3]([H:4])([H:13])[C:1](=[O:2])[C:12]([H:19])([H:20])[H:21])[H:18])[H:17]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tsigma\t12\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])C>>[H:10][H:20].C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_H-C > σ^*_C-C [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=O)[CH3:23]>>[H:10][H:20].[CH3-:23].c1ccc(cc1)[CH:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
6780

---

[H-:5].[H:16][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:15])[H:14])[C:3]([H:4])([H:13])[C:1](=[O:2])[C:12]([H:19])([H:20])[H:21])[H:18])[H:17]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '15\tsigma\t8\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])C>>[H:10][H:20].C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_H-C [H-:10].[H:20][c:21]1cccc(c1)CC(=O)C>>[H:10][H:20].CC(=O)Cc1ccc[c-:21]c1 10=20;20,21=21
6780

---

[H-:5].[H:16][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:15])[H:14])[C:3]([H:4])([H:13])[C:1](=[O:2])[C:12]([H:19])([H:20])[H:21])[H:18])[H:17]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])C>>[H:10][H:20].C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21]([c:11]1cccc[cH:10]1)[C:22](=[O:23])C>>[H-].[H:20][cH:10]1cccc[c+:11]1[CH:21]=[C:22](C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
6780

---

[H-:5].[H:16][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:15])[H:14])[C:3]([H:4])([H:13])[C:1](=[O:2])[C:12]([H:19])([H:20])[H:21])[H:18])[H:17]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])C>>[H:10][H:20].C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21](c1ccc[cH:11][cH:10]1)[C:22](=[O:23])C>>[H-].[H:20][cH:10]=c(c=cc=[cH+:11])[CH:21]=[C:22](C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
6780

---

[H-:5].[H:10016][c:10009]1[c:10010]([c:10011]([c:10006]([c:10007]([c:10008]1[H:10015])[H:10014])[C:10003]([H:10004])([H:10013])[C:10001](=[O:10002])[C:10012]([H:10019])([H:10020])[H:10021])[H:10018])[H:10017].[H:16][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:15])[H:14])[C:3]([H:4])([H:13])[C:1](=[O:2])[C:12]([H:19])([H:20])[H:21])[H:18])[H:17]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])C.CC(=O)Cc1ccccc1>>[H:10][H:20].CC(=O)Cc1ccccc1.C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_C:C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])C.C[C:13](=O)[CH2:12][c:11]1cccc[cH:10]1>>[H-].[H:20][cH:10]1cccc[c:11]1=[CH2:12].C[C+:13]=O.C[C:22](=[CH:21]c1ccccc1)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
6781

---

[H:5][C:4](=[C:1]([O-:2])[Cl:3])[H:6]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tpi\t4\t2')
n_O > σ^*_C-Cl C=[C:20]([O-:10])[Cl:21]>>C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
n_O > π^*_C=C [CH2:21]=[C:20]([O-:10])Cl>>[CH2-:21][C:20](=[O:10])Cl 10=20;20,21=21
6784

---

[H-:5].[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '7\tsigma\t6\t2; 1\tpi\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]C(=O)C>>[H:10][H:20].CC(=O)[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH2:21][C:22](=[O:23])O>>[H:10][H:20].[CH2:21]=[C:22](O)[O-:23] 10=20;20,21=21,22;22,23=23
6787

---

[H-:5].[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('1\tsigma\t6\t2', '4\tsigma\t3\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]C(=O)C>>[H:10][H:20].CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H-].[H:20][O:21][C:10](=O)[CH3:11]>>[H-].[H:20][C:10](=O)[O-:21].[CH3+:11] 10,11=10,20;20,21=21
6787

---

[H-:5].[H:4][C:3]([H:8])([H:9])[C:1](=[O:2])[O:6][C:7]([H:10])([H:11])[H:12]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '3\tsigma\t4\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH2:21][C:22](=[O:23])OC>>[H:10][H:20].CO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_C-H [H-:10].[H:21][CH2:20]C(=O)OC>>[H-:21].[H:10][CH2:20]C(=O)OC 10=20;20,21=21
6789

---

[H-:5].[H:4][C:3]([H:8])([H:9])[C:1](=[O:2])[O:6][C:7]([H:10])([H:11])[H:12]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH2:21][C:22](=[O:23])OC>>[H:10][H:20].CO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_H > π^*_C=O [H-:10].C[C:20](=[O:21])OC>>[H:10][C:20](C)([O-:21])OC 10=20;20,21=21
6789

---

[H-:5].[H:4][C:3]([H:8])([H:9])[C:1](=[O:2])[O:6][C:7]([H:10])([H:11])[H:12]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '10\tsigma\t7\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH2:21][C:22](=[O:23])OC>>[H:10][H:20].CO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_H-C [H-:10].[H:20][CH2:21]OC(=O)C>>[H:10][H:20].CC(=O)O[CH2-:21] 10=20;20,21=21
6789

---

[H-:5].[H:10004][C:10003]([H:10008])([H:10009])[C:10001](=[O:10002])[O:10006][C:10007]([H:10010])([H:10011])[H:10012].[H:4][C:3]([H:8])([H:9])[C:1](=[O:2])[O:6][C:7]([H:10])([H:11])[H:12]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH2:21][C:22](=[O:23])OC.CC(=O)OC>>[H:10][H:20].CC(=O)OC.CO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H-].[H:20][CH2:21][C:22](=[O:23])OC.[CH3:10][C:11](=O)OC>>[H-].[H:20][CH3:10].CO[C+:11]=O.CO[C:22](=[CH2:21])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
6790

---

[H-:5].[H:8][C:1]([H:9])([H:10])[C:3]([H:4])([H:7])[C:2]#[N:6]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('8\tsigma\t1\t2', '4\tsigma\t3\t2')
n_H > σ^*_H-C [H-:10].[H:20][CH:21](C)C#N>>[H:10][H:20].C[CH-:21]C#N 10=20;20,21=21
σ_H-C > σ^*_H-C [H-].[H:10][CH2:11][CH:21]([H:20])C#N>>[H-].[H:10][H:20].[CH2+:11][CH-:21]C#N 10,11=10,20;20,21=21
6797

---

[H-:5].[H:9][C:1]([H:10])([H:11])[C:3]([H:4])([H:8])[N+:2](=[O:6])[O-:7]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '4\tsigma\t3\t2; 2\tsigma\t7\t2')
n_H > σ^*_H-C [H-:10].[H:20][CH:21](C)[N+](=O)[O-]>>[H:10][H:20].C[CH-:21][N+](=O)[O-] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_N-O [H-:10].[H:20][CH:21](C)[N+:22](=O)[O-:23]>>[H:10][H:20].C[CH:21]=[N+:22]=O.[O-2:23] 10=20;20,21=21,22;22,23=23
6799

---

[H-:5].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '3\tsigma\t1\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1>>[H:10][H:20].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_C-C [H-:10].C[C:21](=O)[CH2:20]C(=O)Cc1ccccc1>>[H:10][CH2:20]C(=O)Cc1ccccc1.C[C-:21]=O 10=20;20,21=21
6801

---

[H-:5].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '6\tsigma\t8\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1>>[H:10][H:20].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_C-C [H-:10].CC(=O)C[C:20](=O)[CH2:21]c1ccccc1>>[H:10][C:20](=O)CC(=O)C.[CH2-:21]c1ccccc1 10=20;20,21=21
6801

---

[H-:5].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '24\tsigma\t15\t2; 1\tsigma\t3\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1>>[H:10][H:20].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_H-C > σ^*_C-C [H-:10].[H:20][CH2:21][C:22](=O)[CH2:23]C(=O)Cc1ccccc1>>[H:10][H:20].[CH2-:23]C(=O)Cc1ccccc1.[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
6801

---

[H-:5].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1>>[H:10][H:20].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21]([C:22](=[O:23])C)[C:11](=[O:10])Cc1ccccc1>>[H-].[H:20][O:10][C+:11](Cc1ccccc1)[CH:21]=[C:22](C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
6801

---

[H-:5].[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])[H:26])[H:25]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1>>[H:10][H:20].CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21]([C:11](=O)[CH3:10])[C:22](=[O:23])Cc1ccccc1>>[H-].[H:20][CH3:10].c1ccc(cc1)C[C:22](=[CH:21][C+:11]=O)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
6803

---

[H-:5].[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])[H:26])[H:25]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1>>[H:10][H:20].CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H-].[H:10][CH2:11]C(=O)[CH:21]([H:20])[C:22](=[O:23])Cc1ccccc1>>[H-].[H:20][H:10].[CH2+:11]C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
6803

---

[H-:5].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '7\tpi\t6\t2; 8\tsigma\t9\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1>>[H:10][H:20].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > π^*_O=C > σ^*_C-C [H-:10].CC(=O)C[C:21](=[O:20])[CH2:22][c:23]1ccccc1>>[H:10][O:20][C:21](=[CH2:22])CC(=O)C.c1cc[c-:23]cc1 10=20;20,21=21,22;22,23=23
6805

---

[H-:5].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '17\tsigma\t8\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1>>[H:10][H:20].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_H-C [H-:10].[H:20][CH:21](c1ccccc1)C(=O)CC(=O)C>>[H:10][H:20].CC(=O)CC(=O)[CH-:21]c1ccccc1 10=20;20,21=21
6805

---

[H-:5].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1>>[H:10][H:20].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21]([C:22](=[O:23])C)C(=O)C[c:10]1cccc[cH:11]1>>[H-].[H:20][c:10]1(cccc[cH+:11]1)CC(=O)[CH:21]=[C:22](C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
6805

---

[H-:5].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1>>[H:10][H:20].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1c[cH:10][cH:11]cc1>>[H-].[H:20][cH:10]=cc(=cc=[cH+:11])CC(=O)[CH:21]=[C:22](C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
6805

---

[H-:5].[H:10024][c:10013]1[c:10014]([c:10015]([c:10010]([c:10011]([c:10012]1[H:10023])[H:10022])[C:10009]([H:10020])([H:10021])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10016])[C:10006](=[O:10007])[C:10008]([H:10017])([H:10018])[H:10019])[H:10026])[H:10025].[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])[H:26])[H:25]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.CC(=O)CC(=O)Cc1ccccc1>>[H:10][H:20].CC(=O)CC(=O)Cc1ccccc1.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.C[C:11](=O)[CH2:10]C(=O)Cc1ccccc1>>[H-].[H:20][CH2:10]C(=O)Cc1ccccc1.C[C+:11]=O.CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
6808

---

[H-:5].[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '10\tsigma\t9\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl>>[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_C-C [H-:10].c1cc[c:20](cc1)[CH2:21]C(=O)CC(=O)Cl>>[H:10][c:20]1ccccc1.[CH2-:21]C(=O)CC(=O)Cl 10=20;20,21=21
6809

---

[H-:5].[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '15\tpi\t10\t2; 11\tpi\t12\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl>>[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > π^*_C-C > π^*_C-C [H-:10].c1c[cH:20][c:21]([cH:22][cH:23]1)CC(=O)CC(=O)Cl>>[H:10][cH:20]=cc=[cH-:23].[cH:22]=[c:21]CC(=O)CC(=O)Cl 10=20;20,21=21,22;22,23=23
6809

---

[H-:5].[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tpi\t13\t2; 12\tsigma\t20\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl>>[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_C-C > σ^*_H-C > π^*_C=O [H-].[H:13][c:12]1[cH:11][cH:10]cc(c1)C[C:22](=[O:23])[CH:21]([H:20])C(=O)Cl>>[H-].[H+:13].[H:20][cH:10]=cc(=c[c:12]=[cH:11])C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
6809

---

[H-:5].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[Cl:15])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tpi\t9\t2; 10\tpi\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl>>[H:10][H:20].c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])Cl 10=20;20,21=21,22;22,23=23
π_C-C > π_C-C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21](C(=O)C[c:11]1[cH:10]cc[cH:13][cH:12]1)[C:22](=[O:23])Cl>>[H-].[H:20][cH:10]=cc=[cH+:13].[cH:12]=[c:11]CC(=O)[CH:21]=[C:22]([O-:23])Cl 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
6811

---

[H-:5].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[Cl:15])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tpi\t13\t2; 14\tpi\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl>>[H:10][H:20].c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])Cl 10=20;20,21=21,22;22,23=23
π_C-C > π_C-C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21](C(=O)C[c:13]1[cH:12][cH:11][cH:10]cc1)[C:22](=[O:23])Cl>>[H-].[H:20][cH:10]=cc=[c+:13]CC(=O)[CH:21]=[C:22]([O-:23])Cl.[cH:11]=[cH:12] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
6811

---

[H-:5].[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '6\tpi\t7\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl>>[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > π^*_C=O [H-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl>>[H:10][C:20](CC(=O)Cc1ccccc1)([O-:21])Cl 10=20;20,21=21
6813

---

[H-:5].[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '2\tpi\t1\t2; 9\tsigma\t10\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl>>[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > π^*_O=C > σ^*_C-C [H-:10].c1cc[c:23](cc1)[CH2:22][C:21](=[O:20])CC(=O)Cl>>[H:10][O:20][C:21](=[CH2:22])CC(=O)Cl.c1cc[c-:23]cc1 10=20;20,21=21,22;22,23=23
6813

---

[H-:5].[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl>>[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
σ_Cl-C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[C:11](=O)[Cl:10]>>[H-].[H:20][Cl:10].c1ccc(cc1)C[C:22](=[CH:21][C+:11]=O)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
6813

---

[H-:5].[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl>>[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21]([C:22](=[O:23])C[c:10]1cccc[cH:11]1)C(=O)Cl>>[H-].[H:20][c:10]1(cccc[cH+:11]1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
6813

---

[H-:5].[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tpi\t13\t2; 12\tsigma\t20\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl>>[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_C-C > σ^*_H-C > π^*_C=O [H-].[H:13][c:12]1[cH:11][cH:10]cc(c1)C[C:22](=[O:23])[CH:21]([H:20])C(=O)Cl>>[H-].[H+:13].[H:20][cH:10]=cc(=c[c:12]=[cH:11])C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
6813

---

[H-:5].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[Cl:15])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl>>[H:10][H:20].c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])Cl 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21]([C:11](=[O:10])Cc1ccccc1)[C:22](=[O:23])Cl>>[H-].[H:20][O:10][C+:11](Cc1ccccc1)[CH:21]=[C:22]([O-:23])Cl 10,11=10,20;20,21=21,22;22,23=23
6815

---

[H-:5].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[Cl:15])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tpi\t13\t2; 14\tpi\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl>>[H:10][H:20].c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])Cl 10=20;20,21=21,22;22,23=23
π_C-C > π_C-C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21](C(=O)C[c:13]1[cH:12][cH:11][cH:10]cc1)[C:22](=[O:23])Cl>>[H-].[H:20][cH:10]=cc=[c+:13]CC(=O)[CH:21]=[C:22]([O-:23])Cl.[cH:11]=[cH:12] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
6815

---

[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tpi\t5\t2; 4\tpi\t9\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C [cH:22]1[cH:23]cc([cH:20][cH:21]1)CC(=O)/C=C(\[O-:10])/Cl>>[cH-:23]=cc1[cH:20][O:10]C(=CC(=O)C1)Cl.[cH:22]=[cH:21] 10=20;20,21=21,22;22,23=23
6817

---

[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t6\t2; 5\tsigma\t4\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1CC(=O)/C=C(\[O-:10])/Cl>>[H:20][O:10]/C(=C\C(=O)Cc1c[cH][cH-:23][cH:22][c:21]1)/Cl 10=20;20,21=21,22;22,23=23
6817

---

[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
n_O > σ^*_C:C c1[cH:20][cH:21]c(cc1)CC(=O)/C=C(\[O-:10])/Cl>>[cH-:21]1[cH:20]2cccc1CC(=O)/C=C(\[O:10]2)/Cl 10=20;20,21=21
6817

---

[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tpi\t13\t2; 11\tpi\t12\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
n_O > π^*_C=C > π^*_C=O c1ccc(cc1)C[C:22](=[O:23])/[CH:21]=[C:20](\[O-:10])/Cl>>c1ccc(cc1)C[C:22](=[CH:21][C:20](=[O:10])Cl)[O-:23] 10=20;20,21=21,22;22,23=23
6817

---

[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t5\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1cccc(c1)CC(=O)/C=C(\[O-:10])/Cl>>[H:20][O:10]/C(=C\C(=O)Cc1ccc[c-:21]c1)/Cl 10=20;20,21=21
6817

---

[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tpi\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
π_C-C > σ^*_C-Cl c1ccc([cH:11][cH:10]1)CC(=O)/C=[C:20](\[O-])/[Cl:21]>>[cH+:11]=c1ccc[cH:10]/[C:20](=C/C(=O)C1)/[O-].[Cl-:21] 10,11=10,20;20,21=21
6817

---

[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t19\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH:10](c1ccccc1)C(=O)/C=[C:20](\[O-])/[Cl:21]>>[H+:11].c1ccc(cc1)[CH:10]2[C:20](=CC2=O)[O-].[Cl-:21] 10,11=10,20;20,21=21
6817

---

[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl c1ccc(cc1)C[C:11](=O)/[CH:10]=[C:20](\[O-])/[Cl:21]>>[CH:10]#[C:20][O-].c1ccc(cc1)C[C+:11]=O.[Cl-:21] 10,11=10,20;20,21=21
6817

---

[H:10014][c:10004]1[c:10009]([c:10008]([c:10007]([c:10006]([c:10005]1[H:10015])[H:10016])[C:10010]([H:10019])([H:10020])[C:10011](=[O:10012])/[C:10013](=[C:10001](\[O-:10002])/[Cl:10003])/[H:10021])[H:10017])[H:10018].[H:14][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:15])[H:16])[C:10]([H:19])([H:20])[C:11](=[O:12])/[C:13](=[C:1](\[O-:2])/[Cl:3])/[H:21])[H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=C(\[O-])/Cl.c1ccc(cc1)CC(=O)/C=[C:20](\[O-:10])/[Cl:21]>>c1ccc(cc1)CC(=O)C=[C:20]=[O:10].c1ccc(cc1)CC(=O)/C=C(\[O-])/Cl.[Cl-:21] 10=20;20,21=21
n_Cl > σ^*_C-Cl c1ccc(cc1)CC(=O)/C=C(\[O-])/[Cl:10].c1ccc(cc1)CC(=O)/C=[C:20](\[O-])/[Cl:21]>>c1ccc(cc1)CC(=O)/C=C(\[O-])/[Cl+:10]/[C:20](=C/C(=O)Cc2ccccc2)/[O-].[Cl-:21] 10=20;20,21=21
6819

---

[H-:5].[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '6\tsigma\t7\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]C(=O)CC(=O)Cc1ccccc1>>[H:10][H:20].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_H > σ^*_C-C [H-:10].c1ccc(cc1)C[C:21](=O)[CH2:20]C(=O)O>>[H:10][CH2:20]C(=O)O.c1ccc(cc1)C[C-:21]=O 10=20;20,21=21
6820

---

[H-:5].[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '15\tpi\t10\t2; 9\tsigma\t18\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]C(=O)CC(=O)Cc1ccccc1>>[H:10][H:20].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_H > π^*_C-C > σ^*_C-H [H-:10].[H:23][CH:22]([c:21]1[cH:20]cccc1)C(=O)CC(=O)O>>[H-:23].[H:10][cH:20]=cc=cc=[c:21]=[CH:22]C(=O)CC(=O)O 10=20;20,21=21,22;22,23=23
6820

---

[H-:5].[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '15\tsigma\t14\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]C(=O)CC(=O)Cc1ccccc1>>[H:10][H:20].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_H > σ^*_C:C [H-:10].c1[cH:21][cH:20]c(cc1)CC(=O)CC(=O)O>>[H:10][cH:20]1[cH-:21]cccc1CC(=O)CC(=O)O 10=20;20,21=21
6820

---

[H-:5].[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C:3]([H:4])([H:17])[C:1](=[O:2])[C:12]([H:23])([H:24])[C:13](=[O:14])[O-:15])[H:22])[H:21].[Na+:16]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '10\tpi\t9\t2; 8\tsigma\t19\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-].[Na+]>>[H:10][H:20].c1ccc(cc1)[CH:21]=[C:22](CC(=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_H > π^*_C-C > σ^*_C-H [H-:10].[H:23][c:22]1[cH:21][cH:20]cc(c1)CC(=O)CC(=O)[O-].[Na+]>>[H-:23].[H:10][cH:20]=cc(=c[c:22]=[cH:21])CC(=O)CC(=O)[O-].[Na+] 10=20;20,21=21,22;22,23=23
6822

---

[H-:5].[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C:3]([H:4])([H:17])[C:1](=[O:2])[C:12]([H:23])([H:24])[C:13](=[O:14])[O-:15])[H:22])[H:21].[Na+:16]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '6\tpi\t11\t2; 10\tpi\t9\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-].[Na+]>>[H:10][H:20].c1ccc(cc1)[CH:21]=[C:22](CC(=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_H > π^*_C-C > π^*_C-C [H-:10].[cH:23]1[cH:22][cH:21][c:20](cc1)CC(=O)CC(=O)[O-].[Na+]>>[H:10][c:20](=cc=[cH-:23])CC(=O)CC(=O)[O-].[cH:22]=[cH:21].[Na+] 10=20;20,21=21,22;22,23=23
6822

---

[H-:5].[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C:3]([H:4])([H:17])[C:1](=[O:2])[C:12]([H:23])([H:24])[C:13](=[O:14])[O-:15])[H:22])[H:21].[Na+:16]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-].[Na+]>>[H:10][H:20].c1ccc(cc1)[CH:21]=[C:22](CC(=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_H > π^*_C=O [H-:10].c1ccc(cc1)C[C:20](=[O:21])CC(=O)[O-].[Na+]>>[H:10][C:20](Cc1ccccc1)(CC(=O)[O-])[O-:21].[Na+] 10=20;20,21=21
6822

---

[H-:5].[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C:3]([H:4])([H:17])[C:1](=[O:2])[C:12]([H:23])([H:24])[C:13](=[O:14])[O-:15])[H:22])[H:21].[Na+:16]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '14\tpi\t13\t2; 12\tsigma\t23\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-].[Na+]>>[H:10][H:20].c1ccc(cc1)[CH:21]=[C:22](CC(=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_H > π^*_O=C > σ^*_C-H [H-:10].[H:23][CH:22](C(=O)Cc1ccccc1)[C:21](=[O:20])[O-].[Na+]>>[H-:23].[H:10][O:20][C:21](=[CH:22]C(=O)Cc1ccccc1)[O-].[Na+] 10=20;20,21=21,22;22,23=23
6822

---

[H-:5].[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C:3]([H:4])([H:17])[C:1](=[O:2])[C:12]([H:23])([H:24])[C:13](=[O:14])[O-:15])[H:22])[H:21].[Na+:16]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-].[Na+]>>[H:10][H:20].c1ccc(cc1)[CH:21]=[C:22](CC(=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H-].[H:10][c:11]1ccccc1[CH:21]([H:20])[C:22](=[O:23])CC(=O)[O-].[Na+]>>[H-].[H:10][H:20].c1ccc([c+:11]c1)[CH:21]=[C:22](CC(=O)[O-])[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
6822

---

[H-:5].[H:10020][c:10009]1[c:10010]([c:10011]([c:10006]([c:10007]([c:10008]1[H:10019])[H:10018])[C:10003]([H:10004])([H:10017])[C:10001](=[O:10002])[C:10012]([H:10023])([H:10024])[C:10013](=[O:10014])[O-:10015])[H:10022])[H:10021].[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C:3]([H:4])([H:17])[C:1](=[O:2])[C:12]([H:23])([H:24])[C:13](=[O:14])[O-:15])[H:22])[H:21].[Na+:16]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-].[Na+]>>[H:10][H:20].c1ccc(cc1)CC(=O)CC(=O)[O-].c1ccc(cc1)[CH:21]=[C:22](CC(=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-].c1cc[c:11](cc1)[CH2:10]C(=O)CC(=O)[O-].[Na+]>>[H-].[H:20][CH2:10]C(=O)CC(=O)[O-].c1cc[c+:11]cc1.c1ccc(cc1)[CH:21]=[C:22](CC(=O)[O-])[O-:23].[Na+] 10,11=10,20;20,21=21,22;22,23=23
6823

---

[H-:5].[H:10020][c:10009]1[c:10010]([c:10011]([c:10006]([c:10007]([c:10008]1[H:10019])[H:10018])[C:10003]([H:10004])([H:10017])[C:10001](=[O:10002])[C:10012]([H:10023])([H:10024])[C:10013](=[O:10014])[O-:10015])[H:10022])[H:10021].[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C:3]([H:4])([H:17])[C:1](=[O:2])[C:12]([H:23])([H:24])[C:13](=[O:14])[O-:15])[H:22])[H:21].[Na+:16]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-].[Na+]>>[H:10][H:20].c1ccc(cc1)CC(=O)CC(=O)[O-].c1ccc(cc1)[CH:21]=[C:22](CC(=O)[O-])[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
σ_C-H > π_C:C > σ^*_H-C > π^*_C=O [H-].[H:13][CH:12]([c:11]1cccc[cH:10]1)C(=O)CC(=O)[O-].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-].[Na+]>>[H-].[H+:13].[H:20][cH:10]1cccc[c:11]1=[CH:12]C(=O)CC(=O)[O-].c1ccc(cc1)[CH:21]=[C:22](CC(=O)[O-])[O-:23].[Na+] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
6823

---

[H-:5].[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '8\tsigma\t9\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC>>[H:10][H:20].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_C-C [H-:10].COC(=O)CC(=O)[CH2:20][c:21]1ccccc1>>[H:10][CH2:20]C(=O)CC(=O)OC.c1cc[c-:21]cc1 10=20;20,21=21
6824

---

[H-:5].[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '14\tpi\t9\t2; 8\tsigma\t18\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC>>[H:10][H:20].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > π^*_C-C > σ^*_C-H [H-:10].[H:23][CH:22]([c:21]1[cH:20]cccc1)C(=O)CC(=O)OC>>[H-:23].[H:10][cH:20]=cc=cc=[c:21]=[CH:22]C(=O)CC(=O)OC 10=20;20,21=21,22;22,23=23
6824

---

[H-:5].[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '13\tpi\t12\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC>>[H:10][H:20].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > π^*_C-C [H-:10].COC(=O)CC(=O)Cc1c[cH:20][cH:21]cc1>>[H:10][cH:20]=cc(=cc=[cH-:21])CC(=O)CC(=O)OC 10=20;20,21=21
6824

---

[H-:5].[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '15\tsigma\t16\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC>>[H:10][H:20].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_O-C [H-:10].[CH3:21][O:20]C(=O)CC(=O)Cc1ccccc1>>[H:10][O:20]C(=O)CC(=O)Cc1ccccc1.[CH3-:21] 10=20;20,21=21
6824

---

[H-:5].[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsp2\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC>>[H:10][H:20].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21](C(=[O:10])Cc1ccccc1)[C:22](=[O:23])OC>>[H-].[H:20][O+:10]=C(Cc1ccccc1)[CH:21]=[C:22]([O-:23])OC 10=20;20,21=21,22;22,23=23
6824

---

[H-:5].[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC>>[H:10][H:20].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21](C(=O)C[c:11]1cccc[cH:10]1)[C:22](=[O:23])OC>>[H-].[H:20][cH:10]1cccc[c+:11]1CC(=O)[CH:21]=[C:22]([O-:23])OC 10,11=10,20;20,21=21,22;22,23=23
6824

---

[H-:5].[H:10025][c:10014]1[c:10015]([c:10016]([c:10011]([c:10012]([c:10013]1[H:10024])[H:10023])[C:10010]([H:10021])([H:10022])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10017])[C:10006](=[O:10007])[O:10008][C:10009]([H:10018])([H:10019])[H:10020])[H:10027])[H:10026].[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])[H:27])[H:26]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.COC(=O)CC(=O)Cc1ccccc1>>[H:10][H:20].COC(=O)CC(=O)Cc1ccccc1.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CO[C:11](=O)[CH2:10]C(=O)Cc1ccccc1>>[H-].[H:20][CH2:10]C(=O)Cc1ccccc1.CO[C+:11]=O.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
6827

---

[H-:5].[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '11\tsigma\t12\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC>>[H:10][H:20].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_C:C [H-:10].COC(=O)CC(=O)Cc1cc[cH:21][cH:20]c1>>[H:10][cH:20]1[cH-:21]ccc(c1)CC(=O)CC(=O)OC 10=20;20,21=21
6828

---

[H-:5].[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '13\tpi\t12\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC>>[H:10][H:20].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > π^*_C-C [H-:10].COC(=O)CC(=O)Cc1c[cH:20][cH:21]cc1>>[H:10][cH:20]=cc(=cc=[cH-:21])CC(=O)CC(=O)OC 10=20;20,21=21
6828

---

[H-:5].[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tpi\t9\t2; 8\tsigma\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC>>[H:10][H:20].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_C-C > σ^*_H-C > π^*_C=O [H-].[H:13][CH:12]([c:11]1[cH:10]cccc1)C(=O)[CH:21]([H:20])[C:22](=[O:23])OC>>[H-].[H+:13].[H:20][cH:10]=cc=cc=[c:11]=[CH:12]C(=O)[CH:21]=[C:22]([O-:23])OC 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
6828

---

[H-:5].[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC>>[H:10][H:20].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21](C(=O)C[c:11]1cccc[cH:10]1)[C:22](=[O:23])OC>>[H-].[H:20][cH:10]1cccc[c+:11]1CC(=O)[CH:21]=[C:22]([O-:23])OC 10,11=10,20;20,21=21,22;22,23=23
6828

---

[H-:5].[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])[H:27])[H:26]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tpi\t11\t2; 10\tsigma\t21\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC>>[H:10][H:20].COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_C-C > σ^*_H-C > π^*_C=O [H-].[H:13][CH:12]([c:11]1[cH:10]cccc1)[C:22](=[O:23])[CH:21]([H:20])C(=O)OC>>[H-].[H+:13].[H:20][cH:10]=cc=cc=[c:11]=[CH:12][C:22](=[CH:21]C(=O)OC)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
6830

---

[H-:5].[H:10025][c:10014]1[c:10015]([c:10016]([c:10011]([c:10012]([c:10013]1[H:10024])[H:10023])[C:10010]([H:10021])([H:10022])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10017])[C:10006](=[O:10007])[O:10008][C:10009]([H:10018])([H:10019])[H:10020])[H:10027])[H:10026].[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])[H:27])[H:26]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.COC(=O)CC(=O)Cc1ccccc1>>[H:10][H:20].COC(=O)CC(=O)Cc1ccccc1.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CO[C:13](=O)[CH2:12][C:11](=[O:10])Cc1ccccc1>>[H-].[H:20][O:10][C:11](=[CH2:12])Cc1ccccc1.CO[C+:13]=O.COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
6831

---

[H-:5].[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])[C:8](=[O:9])[C:7]([H:20])([H:21])[C:2](=[O:6])[N:3]([H:4])[C:1]([H:17])([H:18])[H:19])[H:28])[H:27]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '17\tsigma\t1\t2; 3\tsigma\t4\t2')
n_H > σ^*_H-N [H-:10].[H:20][N:21](C)C(=O)CC(=O)Cc1ccccc1>>[H:10][H:20].C[N-:21]C(=O)CC(=O)Cc1ccccc1 10=20;20,21=21
n_H > σ^*_H-C > σ^*_N-H [H-:10].[H:20][CH2:21][N:22]([H:23])C(=O)CC(=O)Cc1ccccc1>>[H-:23].[H:10][H:20].[CH2:21]=[N:22]C(=O)CC(=O)Cc1ccccc1 10=20;20,21=21,22;22,23=23
6832

---

[H-:5].[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])[C:8](=[O:9])[C:7]([H:20])([H:21])[C:2](=[O:6])[N:3]([H:4])[C:1]([H:17])([H:18])[H:19])[H:28])[H:27]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '22\tsigma\t10\t2; 8\tsigma\t7\t2')
n_H > σ^*_H-N [H-:10].[H:20][N:21](C)C(=O)CC(=O)Cc1ccccc1>>[H:10][H:20].C[N-:21]C(=O)CC(=O)Cc1ccccc1 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-C [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=O)[CH2:23]C(=O)NC>>[H:10][H:20].CNC(=O)[CH2-:23].c1ccc(cc1)[CH:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
6832

---

[H-:5].[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])[C:8](=[O:9])[C:7]([H:20])([H:21])[C:2](=[O:6])[N:3]([H:4])[C:1]([H:17])([H:18])[H:19])[H:28])[H:27]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '8\tpi\t9\t2')
n_H > σ^*_H-N [H-:10].[H:20][N:21](C)C(=O)CC(=O)Cc1ccccc1>>[H:10][H:20].C[N-:21]C(=O)CC(=O)Cc1ccccc1 10=20;20,21=21
n_H > π^*_C=O [H-:10].CNC(=O)C[C:20](=[O:21])Cc1ccccc1>>[H:10][C:20](Cc1ccccc1)(CC(=O)NC)[O-:21] 10=20;20,21=21
6832

---

[H-:5].[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])[C:8](=[O:9])[C:7]([H:20])([H:21])[C:2](=[O:6])[N:3]([H:4])[C:1]([H:17])([H:18])[H:19])[H:28])[H:27]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '22\tsigma\t10\t2; 8\tpi\t9\t2')
n_H > σ^*_H-N [H-:10].[H:20][N:21](C)C(=O)CC(=O)Cc1ccccc1>>[H:10][H:20].C[N-:21]C(=O)CC(=O)Cc1ccccc1 10=20;20,21=21
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)NC>>[H:10][H:20].CNC(=O)C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
6832

---

[H-:5].[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])[C:8](=[O:9])[C:7]([H:20])([H:21])[C:2](=[O:6])[N:3]([H:4])[C:1]([H:17])([H:18])[H:19])[H:28])[H:27]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '10\tsigma\t11\t2')
n_H > σ^*_H-N [H-:10].[H:20][N:21](C)C(=O)CC(=O)Cc1ccccc1>>[H:10][H:20].C[N-:21]C(=O)CC(=O)Cc1ccccc1 10=20;20,21=21
n_H > σ^*_C-C [H-:10].CNC(=O)CC(=O)[CH2:20][c:21]1ccccc1>>[H:10][CH2:20]C(=O)CC(=O)NC.c1cc[c-:21]cc1 10=20;20,21=21
6832

---

[H-:5].[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])[C:8](=[O:9])[C:7]([H:20])([H:21])[C:2](=[O:6])[N:3]([H:4])[C:1]([H:17])([H:18])[H:19])[H:28])[H:27]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('2\tsigma\t7\t2', '4\tsigma\t3\t2')
n_H > σ^*_H-N [H-:10].[H:20][N:21](C)C(=O)CC(=O)Cc1ccccc1>>[H:10][H:20].C[N-:21]C(=O)CC(=O)Cc1ccccc1 10=20;20,21=21
σ_C-C > σ^*_H-N [H-].[H:20][N:21](C)[C:10](=O)[CH2:11]C(=O)Cc1ccccc1>>[H-].[H:20][C:10](=O)[N-:21]C.[CH2+:11]C(=O)Cc1ccccc1 10,11=10,20;20,21=21
6832

---

[H-:5].[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])[C:8](=[O:9])[C:7]([H:20])([H:21])[C:2](=[O:6])[N:3]([H:4])[C:1]([H:17])([H:18])[H:19])[H:28])[H:27]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('6\tsp2\tNone\t2', '4\tsigma\t3\t2')
n_H > σ^*_H-N [H-:10].[H:20][N:21](C)C(=O)CC(=O)Cc1ccccc1>>[H:10][H:20].C[N-:21]C(=O)CC(=O)Cc1ccccc1 10=20;20,21=21
n_O > σ^*_H-N [H-].[H:20][N:21](C)C(=[O:10])CC(=O)Cc1ccccc1>>[H-].[H:20][O+:10]=C(CC(=O)Cc1ccccc1)[N-:21]C 10=20;20,21=21
6832

---

[H-:5].[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])[C:8](=[O:9])[C:7]([H:20])([H:21])[C:2](=[O:6])[N:3]([H:4])[C:1]([H:17])([H:18])[H:19])[H:28])[H:27]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('9\tpi\t8\t2; 7\tsigma\t20\t2', '4\tsigma\t3\t2')
n_H > σ^*_H-N [H-:10].[H:20][N:21](C)C(=O)CC(=O)Cc1ccccc1>>[H:10][H:20].C[N-:21]C(=O)CC(=O)Cc1ccccc1 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-N [H-].[H:13][CH:12]([C:11](=[O:10])Cc1ccccc1)C(=O)[N:21]([H:20])C>>[H-].[H+:13].[H:20][O:10][C:11](=[CH:12]C(=O)[N-:21]C)Cc1ccccc1 10,11=10,20;12,13=11,12;20,21=21
6832

---

[H-:5].[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])[C:8](=[O:9])[C:7]([H:20])([H:21])[C:2](=[O:6])[N:3]([H:4])[C:1]([H:17])([H:18])[H:19])[H:28])[H:27]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('11\tpi\t16\t2', '4\tsigma\t3\t2')
n_H > σ^*_H-N [H-:10].[H:20][N:21](C)C(=O)CC(=O)Cc1ccccc1>>[H:10][H:20].C[N-:21]C(=O)CC(=O)Cc1ccccc1 10=20;20,21=21
π_C-C > σ^*_H-N [H-].[H:20][N:21](C)C(=O)CC(=O)C[c:10]1[cH:11]cccc1>>[H-].[H:20][c:10](=cc=cc=[cH+:11])CC(=O)CC(=O)[N-:21]C 10,11=10,20;20,21=21
6832

---

[H-:5].[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])[C:8](=[O:9])[C:7]([H:20])([H:21])[C:2](=[O:6])[N:3]([H:4])[C:1]([H:17])([H:18])[H:19])[H:28])[H:27]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('13\tsigma\t14\t2', '4\tsigma\t3\t2')
n_H > σ^*_H-N [H-:10].[H:20][N:21](C)C(=O)CC(=O)Cc1ccccc1>>[H:10][H:20].C[N-:21]C(=O)CC(=O)Cc1ccccc1 10=20;20,21=21
σ_C:C > σ^*_H-N [H-].[H:20][N:21](C)C(=O)CC(=O)Cc1cc[cH:11][cH:10]c1>>[H-].[H:20][cH:10]1cc(cc[cH+:11]1)CC(=O)CC(=O)[N-:21]C 10,11=10,20;20,21=21
6832

---

[H-:5].[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])[C:8](=[O:9])[C:7]([H:20])([H:21])[C:2](=[O:6])[N:3]([H:4])[C:1]([H:17])([H:18])[H:19])[H:28])[H:27]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('15\tpi\t14\t2', '4\tsigma\t3\t2')
n_H > σ^*_H-N [H-:10].[H:20][N:21](C)C(=O)CC(=O)Cc1ccccc1>>[H:10][H:20].C[N-:21]C(=O)CC(=O)Cc1ccccc1 10=20;20,21=21
π_C-C > σ^*_H-N [H-].[H:20][N:21](C)C(=O)CC(=O)Cc1c[cH:10][cH:11]cc1>>[H-].[H:20][cH:10]=cc(=cc=[cH+:11])CC(=O)CC(=O)[N-:21]C 10,11=10,20;20,21=21
6832

---

[H-:5].[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '14\tpi\t9\t2; 8\tsigma\t6\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C>>[H:10][H:20].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > π^*_C-C > σ^*_C-C [H-:10].CN(C)C(=O)C[C:23](=O)[CH2:22][c:21]1[cH:20]cccc1>>[H:10][cH:20]=cc=cc=[c:21]=[CH2:22].CN(C)C(=O)C[C-:23]=O 10=20;20,21=21,22;22,23=23
6834

---

[H-:5].[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '26\tsigma\t16\t2; 15\tsigma\t1\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C>>[H:10][H:20].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_H-C > σ^*_N-C [H-:10].[H:20][CH2:21][N:22](C)[C:23](=O)CC(=O)Cc1ccccc1>>[H:10][H:20].C[N:22]=[CH2:21].c1ccc(cc1)CC(=O)C[C-:23]=O 10=20;20,21=21,22;22,23=23
6834

---

[H-:5].[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '21\tsigma\t10\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C>>[H:10][H:20].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_H-C [H-:10].[H:20][c:21]1ccccc1CC(=O)CC(=O)N(C)C>>[H:10][H:20].CN(C)C(=O)CC(=O)Cc1cccc[c-:21]1 10=20;20,21=21
6834

---

[H-:5].[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])[H:31])[H:30]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tpi\t12\t2; 13\tpi\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C>>[H:10][H:20].CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > π_C-C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21]([C:22](=[O:23])C[c:11]1[cH:10]cc[cH:13][cH:12]1)C(=O)N(C)C>>[H-].[H:20][cH:10]=cc=[cH+:13].[cH:12]=[c:11]C[C:22](=[CH:21]C(=O)N(C)C)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
6836

---

[H-:5].[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t1\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C>>[H:10][H:20].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > π^*_O=C > σ^*_C-C [H-:10].CN(C)[C:23](=O)[CH2:22][C:21](=[O:20])Cc1ccccc1>>[H:10][O:20][C:21](=[CH2:22])Cc1ccccc1.CN(C)[C-:23]=O 10=20;20,21=21,22;22,23=23
6838

---

[H-:5].[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '19\tsigma\t8\t2; 6\tpi\t7\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C>>[H:10][H:20].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)N(C)C>>[H:10][H:20].CN(C)C(=O)C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
6838

---

[H-:5].[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '7\tpi\t6\t2; 8\tsigma\t9\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C>>[H:10][H:20].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > π^*_O=C > σ^*_C-C [H-:10].CN(C)C(=O)C[C:21](=[O:20])[CH2:22][c:23]1ccccc1>>[H:10][O:20][C:21](=[CH2:22])CC(=O)N(C)C.c1cc[c-:23]cc1 10=20;20,21=21,22;22,23=23
6838

---

[H-:5].[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '25\tsigma\t14\t2; 9\tsigma\t8\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C>>[H:10][H:20].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_H-C > σ^*_C-C [H-:10].[H:20][c:21]1cccc[c:22]1[CH2:23]C(=O)CC(=O)N(C)C>>[H:10][H:20].CN(C)C(=O)CC(=O)[CH2-:23].c1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
6838

---

[H-:5].[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '21\tsigma\t10\t2; 9\tpi\t14\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C>>[H:10][H:20].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_H-C > π^*_C-C [H-:10].[H:20][c:21]1ccc[cH:23][c:22]1CC(=O)CC(=O)N(C)C>>[H:10][H:20].[cH-:23]=cc=c[c:21]=[c:22]CC(=O)CC(=O)N(C)C 10=20;20,21=21,22;22,23=23
6838

---

[H-:5].[H:10023][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10022])[H:10021])[C:10008]([H:10019])([H:10020])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10018])[C:10001](=[O:10002])[N:10015]([C:10016]([H:10026])([H:10027])[H:10028])[C:10017]([H:10029])([H:10030])[H:10031])[H:10025])[H:10024].[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1>>[H:10][H:20].CN(C)C(=O)CC(=O)Cc1ccccc1.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CN(C)C(=O)[CH2:10][C:11](=O)Cc1ccccc1>>[H-].[H:20][CH2:10]C(=O)N(C)C.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].c1ccc(cc1)C[C+:11]=O 10,11=10,20;20,21=21,22;22,23=23
6839

---

[H-:5].[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])[H:31])[H:30]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C>>[H:10][H:20].CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21]([C:22](=[O:23])Cc1[cH:11][cH:10]ccc1)C(=O)N(C)C>>[H-].[H:20][cH:10]1cccc([cH+:11]1)C[C:22](=[CH:21]C(=O)N(C)C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
6840

---

[H-:5].[H:10029][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10028])[H:10027])[C:10011]([H:10025])([H:10026])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10018])[C:10006](=[O:10007])[N:10008]([C:10009]([H:10019])([H:10020])[H:10021])[C:10010]([H:10022])([H:10023])[H:10024])[H:10031])[H:10030].[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])[H:31])[H:30]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1>>[H:10][H:20].CN(C)C(=O)CC(=O)Cc1ccccc1.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CN(C)C(=O)[CH2:10][C:11](=O)Cc1ccccc1>>[H-].[H:20][CH2:10]C(=O)N(C)C.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].c1ccc(cc1)C[C+:11]=O 10,11=10,20;20,21=21,22;22,23=23
6841

---

[H-:5].[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '3\tsigma\t4\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1>>[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_C-H [H-:10].[H:21][CH:20](C#N)C(=O)Cc1ccccc1>>[H-:21].[H:10][CH:20](C#N)C(=O)Cc1ccccc1 10=20;20,21=21
6842

---

[H-:5].[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '3\tsigma\t6\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1>>[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_C-C [H-:10].c1ccc(cc1)CC(=O)[CH2:20][C:21]#N>>[H:10][CH2:20]C(=O)Cc1ccccc1.[C-:21]#N 10=20;20,21=21
6842

---

[H-:5].[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '1\tsigma\t8\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1>>[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_C-C [H-:10].c1ccc(cc1)[CH2:21][C:20](=O)CC#N>>[H:10][C:20](=O)CC#N.[CH2-:21]c1ccccc1 10=20;20,21=21
6842

---

[H-:5].[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '18\tsigma\t10\t2; 9\tpi\t14\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1>>[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_H-C > π^*_C-C [H-:10].[H:20][c:21]1ccc[cH:23][c:22]1CC(=O)CC#N>>[H:10][H:20].[cH-:23]=cc=c[c:21]=[c:22]CC(=O)CC#N 10=20;20,21=21,22;22,23=23
6842

---

[H-:5].[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '22\tsigma\t14\t2; 9\tsigma\t10\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1>>[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_H-C > σ^*_C:C [H-:10].[H:20][c:21]1ccc[cH:23][c:22]1CC(=O)CC#N>>[H:10][H:20].[cH-:23]1[cH]cc[c:21][c:22]1CC(=O)CC#N 10=20;20,21=21,22;22,23=23
6842

---

[H-:5].[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '10\tpi\t11\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1>>[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > π^*_C-C [H-:10].c1ccc([cH:20][cH:21]1)CC(=O)CC#N>>[H:10][cH:20]=c(c=cc=[cH-:21])CC(=O)CC#N 10=20;20,21=21
6842

---

[H-:5].[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '11\tsigma\t12\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1>>[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_C:C [H-:10].[cH:21]1ccc(c[cH:20]1)CC(=O)CC#N>>[H:10][cH:20]1[cH-:21]ccc(c1)CC(=O)CC#N 10=20;20,21=21
6842

---

[H-:5].[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '20\tsigma\t12\t2; 11\tsigma\t19\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1>>[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_H-C > σ^*_C-H [H-:10].[H:20][c:21]1ccc(c[c:22]1[H:23])CC(=O)CC#N>>[H-:23].[H:10][H:20].c1cc(c[c:22][c:21]1)CC(=O)CC#N 10=20;20,21=21,22;22,23=23
6842

---

[H-:5].[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1>>[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H-].[H:20][CH:21](C#N)[C:22](=[O:23])[CH2:11][c:10]1ccccc1>>[H-].[H:20][c:10]1ccccc1.[CH2+:11][C:22](=[CH:21]C#N)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
6842

---

[H-:5].[H:10020][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10019])[H:10018])[C:10008]([H:10016])([H:10017])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10015])[C:10006]#[N:10007])[H:10022])[H:10021].[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.c1ccc(cc1)CC(=O)CC#N>>[H:10][H:20].c1ccc(cc1)CC(=O)CC#N.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H-].[H:10][CH:11](C#N)C(=O)Cc1ccccc1.[H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1>>[H-].[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23].c1ccc(cc1)CC(=O)[CH+:11]C#N 10,11=10,20;20,21=21,22;22,23=23
6843

---

[H-:5].[H:21][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:20])[H:19])[C:6]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[N+:13](=[O:14])[O-:15])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\ts\tNone\t2', '17\tsigma\t6\t2')
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-]>>[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_H-C [H-:10].[H:20][CH:21](c1ccccc1)C(=O)C[N+](=O)[O-]>>[H:10][H:20].c1ccc(cc1)[CH-:21]C(=O)C[N+](=O)[O-] 10=20;20,21=21
6844

---

[H-:5].[H:4][C:3]([H:9])([C:1]#[N:2])[N+:6](=[O:7])[O-:8]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '3\tsigma\t4\t2')
n_H > σ^*_H-C [H-:10].[H:20][CH:21](C#N)[N+](=O)[O-]>>[H:10][H:20].[CH-:21](C#N)[N+](=O)[O-] 10=20;20,21=21
n_H > σ^*_C-H [H-:10].[H:21][CH:20](C#N)[N+](=O)[O-]>>[H-:21].[H:10][CH:20](C#N)[N+](=O)[O-] 10=20;20,21=21
6846

---

[H-:5].[H:10004][C:10003]([H:10008])([H:10009])[C:10001](=[N:10002][C:10006]([H:10010])([H:10011])[H:10012])[C:10007]([H:10013])([H:10014])[H:10015].[H:4][C:3]([H:8])([H:9])[C:1](=[N:2][C:6]([H:10])([H:11])[H:12])[C:7]([H:13])([H:14])[H:15]
('5\ts\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_H > σ^*_H-C > π^*_C=N [H-:10].[H:20][CH2:21][C:22](=[N:23]C)C.CC(=NC)C>>[H:10][H:20].CC(=NC)C.C[C:22](=[CH2:21])[N-:23]C 10=20;20,21=21,22;22,23=23
σ_C-H > π_N=C > σ^*_H-C > π^*_C=N [H-].[H:13][CH2:12][C:11](=[N:10]C)C.[H:20][CH2:21][C:22](=[N:23]C)C>>[H-].[H+:13].[H:20][N:10](C)[C:11](=[CH2:12])C.C[C:22](=[CH2:21])[N-:23]C 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
6849

---

[H-:5].[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[O:2][H:4])[H:26])[H:25]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('5\ts\tNone\t2', '23\tsigma\t12\t2; 11\tsigma\t22\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1>>[H:10][H:20].CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-H [H-:10].[H:20][c:21]1cccc([c:22]1[H:23])C/C(=C/C(=O)C)/O>>[H-:23].[H:10][H:20].CC(=O)/C=C(/Cc1ccc[c:21][c:22]1)\O 10=20;20,21=21,22;22,23=23
6850

---

[H-:5].[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[O:2][H:4])[H:26])[H:25]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('7\tpi\t6\t2; 3\tpi\t1\t2', '4\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1>>[H:10][H:20].CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
π_C=C > π_O=C > σ^*_H-O [H-].[H:20][O:21]/[C:13](=[CH:12]\[C:11](=[O:10])C)/Cc1ccccc1>>[H-].[H:20][O:10][C:11](=[CH:12][C+:13](Cc1ccccc1)[O-:21])C 10,11=10,20;12,13=11,12;20,21=21
6850

---

[H-:5].[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[O:2][H:4])[H:26])[H:25]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('6\tpi\t7\t2', '4\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1>>[H:10][H:20].CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H-].[H:20][O:21]/C(=C\[C:10](=[O:11])C)/Cc1ccccc1>>[H-].[H:20][C:10](C)(/C=C(/Cc1ccccc1)\[O-:21])[O+:11] 10,11=10,20;20,21=21
6850

---

[H-:5].[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[Cl:8])/[O:2][H:4])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('5\ts\tNone\t2', '1\tpi\t3\t2; 6\tpi\t7\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)Cl)/Cc1ccccc1>>[H:10][H:20].c1ccc(cc1)C/C(=C/C(=O)Cl)/[O-:21] 10=20;20,21=21
n_H > π^*_C=C > π^*_C=O [H-:10].c1ccc(cc1)C/[C:20](=[CH:21]/[C:22](=[O:23])Cl)/O>>[H:10][C:20](Cc1ccccc1)([CH:21]=[C:22]([O-:23])Cl)O 10=20;20,21=21,22;22,23=23
6852

---

[H-:5].[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[Cl:8])/[O:2][H:4])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('5\ts\tNone\t2', '15\tpi\t10\t2; 11\tpi\t12\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)Cl)/Cc1ccccc1>>[H:10][H:20].c1ccc(cc1)C/C(=C/C(=O)Cl)/[O-:21] 10=20;20,21=21
n_H > π^*_C-C > π^*_C-C [H-:10].c1c[cH:20][c:21]([cH:22][cH:23]1)C/C(=C/C(=O)Cl)/O>>[H:10][cH:20]=cc=[cH-:23].[cH:22]=[c:21]C/C(=C/C(=O)Cl)/O 10=20;20,21=21,22;22,23=23
6852

---

[H-:5].[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[Cl:8])/[O:2][H:4])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('3\tpi\t1\t2', '4\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)Cl)/Cc1ccccc1>>[H:10][H:20].c1ccc(cc1)C/C(=C/C(=O)Cl)/[O-:21] 10=20;20,21=21
π_C=C > σ^*_H-O [H-].[H:20][O:21]/[C:11](=[CH:10]\C(=O)Cl)/Cc1ccccc1>>[H-].[H:20][CH:10](C(=O)Cl)[C+:11](Cc1ccccc1)[O-:21] 10,11=10,20;20,21=21
6852

---

[H-:5].[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[Cl:8])/[O:2][H:4])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('1\tpi\t3\t2; 6\tsigma\t8\t2', '4\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)Cl)/Cc1ccccc1>>[H:10][H:20].c1ccc(cc1)C/C(=C/C(=O)Cl)/[O-:21] 10=20;20,21=21
σ_C-Cl > π_C=C > σ^*_H-O [H-].[H:20][O:21]/[C:10](=[CH:11]\[C:12](=O)[Cl:13])/Cc1ccccc1>>[H-].[H:20][C:10](Cc1ccccc1)([CH:11]=[C:12]=O)[O-:21].[Cl+:13] 10,11=10,20;12,13=11,12;20,21=21
6852

---

[H-:5].[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[Cl:8])/[O:2][H:4])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('12\tpi\t11\t2; 10\tpi\t15\t2', '4\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)Cl)/Cc1ccccc1>>[H:10][H:20].c1ccc(cc1)C/C(=C/C(=O)Cl)/[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_H-O [H-].[H:20][O:21]/C(=C\C(=O)Cl)/C[c:12]1[cH:13]cc[cH:10][cH:11]1>>[H-].[H:20][cH:10]=cc=[cH+:13].[cH:11]=[c:12]C/C(=C/C(=O)Cl)/[O-:21] 10,11=10,20;12,13=11,12;20,21=21
6852

---

[H-:5].[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[Cl:8])/[O:2][H:4])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('13\tpi\t14\t2', '4\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)Cl)/Cc1ccccc1>>[H:10][H:20].c1ccc(cc1)C/C(=C/C(=O)Cl)/[O-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H-].[H:20][O:21]/C(=C\C(=O)Cl)/Cc1c[cH:11][cH:10]cc1>>[H-].[H:20][cH:10]=cc=c(c=[cH+:11])C/C(=C/C(=O)Cl)/[O-:21] 10,11=10,20;20,21=21
6852

---

[H-:5].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '7\tpi\t6\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O>>[H:10][H:20].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_H > π^*_C=C [H-:10].c1ccc(cc1)C/[C:20](=[CH:21]/C(=O)O)/O>>[H:10][C:20](Cc1ccccc1)([CH-:21]C(=O)O)O 10=20;20,21=21
6854

---

[H-:5].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '16\tsigma\t6\t2; 7\tsigma\t8\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O>>[H:10][H:20].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-C [H-:10].[H:20]/[C:21](=[C:22](\[CH2:23]c1ccccc1)/O)/C(=O)O>>[H:10][H:20].[CH2-:23]c1ccccc1.[C:21](#[C:22]O)C(=O)O 10=20;20,21=21,22;22,23=23
6854

---

[H-:5].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '17\tsigma\t8\t2; 9\tpi\t14\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O>>[H:10][H:20].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_H > σ^*_H-C > π^*_C-C [H-:10].[H:20][CH:21]([c:22]1[cH:23]cccc1)/C(=C/C(=O)O)/O>>[H:10][H:20].[cH-:23]=cc=cc=[c:22]=[CH:21]/C(=C/C(=O)O)/O 10=20;20,21=21,22;22,23=23
6854

---

[H-:5].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('6\tpi\t7\t2; 8\tsigma\t9\t2', '4\tsigma\t3\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O>>[H:10][H:20].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_C-C > π_C=C > σ^*_H-O [H-].[H:20][O:21]C(=O)/[CH:10]=[C:11](/[CH2:12][c:13]1ccccc1)\O>>[H-].[H:20][CH:10]([C:11](=[CH2:12])O)C(=O)[O-:21].c1cc[c+:13]cc1 10,11=10,20;12,13=11,12;20,21=21
6854

---

[H-:5].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('16\tsigma\t6\t2', '4\tsigma\t3\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O>>[H:10][H:20].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_H-C > σ^*_H-O [H-].[H:10]/[C:11](=C(\Cc1ccccc1)/O)/C(=O)[O:21][H:20]>>[H-].[H:10][H:20].c1ccc(cc1)C/C(=[C+:11]/C(=O)[O-:21])/O 10,11=10,20;20,21=21
6854

---

[H-:5].[H:10021][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10020])[H:10019])[C:10008]([H:10017])([H:10018])/[C:10007](=[C:10006](\[H:10016])/[C:10001](=[O:10002])[O:10003][H:10004])/[O:10015][H:10024])[H:10023])[H:10022].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C/C(=C/C(=O)O)/O>>[H:10][H:20].c1ccc(cc1)C/C(=C/C(=O)O)/O.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_O-C > σ^*_H-O [H-].[H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.c1ccc(cc1)C/C(=C/[C:11](=O)[OH:10])/O>>[H-].[H:20][OH:10].c1ccc(cc1)C/C(=C/[C+:11]=O)/O.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10,11=10,20;20,21=21
6855

---

[H-:5].[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])/[C:1](=[C:4](\[H:17])/[C:6](=[O:7])[O-:8])/[O:2][H:3])[H:24])[H:23].[Na+:16]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '3\tsigma\t2\t2; 1\tsigma\t9\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)[O-])/Cc1ccccc1.[Na+]>>[H:10][H:20].c1ccc(cc1)C/C(=C/C(=O)[O-])/[O-:21].[Na+] 10=20;20,21=21
n_H > σ^*_H-O > σ^*_C-C [H-:10].[H:20][O:21]/[C:22](=C\C(=O)[O-])/[CH2:23]c1ccccc1.[Na+]>>[H:10][H:20].[CH2-:23]c1ccccc1.C(=[C:22]=[O:21])C(=O)[O-].[Na+] 10=20;20,21=21,22;22,23=23
6856

---

[H-:5].[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])/[C:1](=[C:4](\[H:17])/[C:6](=[O:7])[O-:8])/[O:2][H:3])[H:24])[H:23].[Na+:16]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '14\tpi\t13\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)[O-])/Cc1ccccc1.[Na+]>>[H:10][H:20].c1ccc(cc1)C/C(=C/C(=O)[O-])/[O-:21].[Na+] 10=20;20,21=21
n_H > π^*_C-C [H-:10].[cH:21]1[cH:20]cc(cc1)C/C(=C/C(=O)[O-])/O.[Na+]>>[H:10][cH:20]=cc(=cc=[cH-:21])C/C(=C/C(=O)[O-])/O.[Na+] 10=20;20,21=21
6856

---

[H-:5].[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])/[C:1](=[C:4](\[H:17])/[C:6](=[O:7])[O-:8])/[O:2][H:3])[H:24])[H:23].[Na+:16]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('9\tsigma\t1\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)[O-])/Cc1ccccc1.[Na+]>>[H:10][H:20].c1ccc(cc1)C/C(=C/C(=O)[O-])/[O-:21].[Na+] 10=20;20,21=21
σ_C-C > σ^*_H-O [H-].[H:20][O:21]/[C:11](=C\C(=O)[O-])/[CH2:10]c1ccccc1.[Na+]>>[H-].[H:20][CH2:10]c1ccccc1.C(=[C+:11]/[O-:21])\C(=O)[O-].[Na+] 10,11=10,20;20,21=21
6856

---

[H-:5].[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])/[C:1](=[C:4](\[H:17])/[C:6](=[O:7])[O-:8])/[O:2][H:3])[H:24])[H:23].[Na+:16]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('15\tpi\t10\t2; 11\tpi\t12\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)[O-])/Cc1ccccc1.[Na+]>>[H:10][H:20].c1ccc(cc1)C/C(=C/C(=O)[O-])/[O-:21].[Na+] 10=20;20,21=21
π_C-C > π_C-C > σ^*_H-O [H-].[H:20][O:21]/C(=C\C(=O)[O-])/C[c:11]1[cH:10]cc[cH:13][cH:12]1.[Na+]>>[H-].[H:20][cH:10]=cc=[cH+:13].[cH:12]=[c:11]C/C(=C/C(=O)[O-])/[O-:21].[Na+] 10,11=10,20;12,13=11,12;20,21=21
6856

---

[H-:5].[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])/[C:1](=[C:4](\[H:17])/[C:6](=[O:7])[O-:8])/[O:2][H:3])[H:24])[H:23].[Na+:16]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('13\tpi\t14\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)[O-])/Cc1ccccc1.[Na+]>>[H:10][H:20].c1ccc(cc1)C/C(=C/C(=O)[O-])/[O-:21].[Na+] 10=20;20,21=21
π_C-C > σ^*_H-O [H-].[H:20][O:21]/C(=C\C(=O)[O-])/Cc1c[cH:11][cH:10]cc1.[Na+]>>[H-].[H:20][cH:10]=cc=c(c=[cH+:11])C/C(=C/C(=O)[O-])/[O-:21].[Na+] 10,11=10,20;20,21=21
6856

---

[H-:5].[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])/[O:2][H:4])[H:27])[H:26]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('5\ts\tNone\t2', '3\tsigma\t6\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1>>[H:10][H:20].COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_H > σ^*_C-C [H-:10].CO[C:21](=O)/[CH:20]=C(/Cc1ccccc1)\O>>[H]/[C:20](=C(/Cc1ccccc1)\O)/[H:10].CO[C-:21]=O 10=20;20,21=21
6858

---

[H-:5].[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])/[O:2][H:4])[H:27])[H:26]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('5\ts\tNone\t2', '6\tsigma\t8\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1>>[H:10][H:20].COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_H > σ^*_C-O [H-:10].C[O:21][C:20](=O)/C=C(/Cc1ccccc1)\O>>[H:10][C:20](=O)/C=C(/Cc1ccccc1)\O.C[O-:21] 10=20;20,21=21
6858

---

[H-:5].[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])/[O:2][H:4])[H:27])[H:26]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('5\ts\tNone\t2', '13\tsigma\t14\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1>>[H:10][H:20].COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_H > σ^*_C:C [H-:10].COC(=O)/C=C(/Cc1cc[cH:21][cH:20]c1)\O>>[H:10][cH:20]1[cH-:21]ccc(c1)C/C(=C/C(=O)OC)/O 10=20;20,21=21
6858

---

[H-:5].[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])/[O:2][H:4])[H:27])[H:26]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('5\ts\tNone\t2', '16\tpi\t11\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1>>[H:10][H:20].COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_H > π^*_C-C [H-:10].COC(=O)/C=C(/C[c:21]1[cH:20]cccc1)\O>>[H:10][cH:20]=cc=cc=[c-:21]C/C(=C/C(=O)OC)/O 10=20;20,21=21
6858

---

[H-:5].[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])/[O:2][H:4])[H:27])[H:26]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('7\tsp2\tNone\t2', '4\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1>>[H:10][H:20].COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H-].[H:20][O:21]/C(=C\C(=[O:10])OC)/Cc1ccccc1>>[H-].[H:20][O+:10]=C(/C=C(/Cc1ccccc1)\[O-:21])OC 10=20;20,21=21
6858

---

[H-:5].[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])/[O:2][H:4])[H:27])[H:26]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('11\tsigma\t12\t2', '4\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1>>[H:10][H:20].COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H-].[H:20][O:21]/C(=C\C(=O)OC)/C[c:10]1cccc[cH:11]1>>[H-].[H:20][c:10]1(cccc[cH+:11]1)C/C(=C/C(=O)OC)/[O-:21] 10,11=10,20;20,21=21
6858

---

[H-:5].[H:25][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:24])[H:23])[C:9]([H:21])([H:22])/[C:8](=[C:7](\[H:20])/[C:2](=[O:6])[N:3]([H:4])[C:1]([H:17])([H:18])[H:19])/[O:16][H:28])[H:27])[H:26]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '14\tpi\t13\t2')
n_H > σ^*_H-N [H-:10].[H:20][N:21](C)C(=O)/C=C(/Cc1ccccc1)\O>>[H:10][H:20].C[N-:21]C(=O)/C=C(/Cc1ccccc1)\O 10=20;20,21=21
n_H > π^*_C-C [H-:10].CNC(=O)/C=C(/Cc1c[cH:20][cH:21]cc1)\O>>[H:10][cH:20]=cc(=cc=[cH-:21])C/C(=C/C(=O)NC)/O 10=20;20,21=21
6860

---

[H-:5].[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('5\ts\tNone\t2', '3\tpi\t1\t2; 11\tsigma\t25\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1>>[H:10][H:20].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_H > π^*_C=C > σ^*_C-H [H-:10].[H:23][CH:22](c1ccccc1)/[C:21](=[CH:20]/C(=O)N(C)C)/O>>[H-:23].[H:10][CH:20]([C:21](=[CH:22]c1ccccc1)O)C(=O)N(C)C 10=20;20,21=21,22;22,23=23
6862

---

[H-:5].[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('5\ts\tNone\t2', '16\tsigma\t17\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1>>[H:10][H:20].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_H > σ^*_C:C [H-:10].CN(C)C(=O)/C=C(/Cc1[cH:21][cH:20]ccc1)\O>>[H:10][cH:20]1[cH-:21]c(ccc1)C/C(=C/C(=O)N(C)C)/O 10=20;20,21=21
6862

---

[H-:5].[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('5\ts\tNone\t2', '18\tsigma\t3\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1>>[H:10][H:20].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_H > σ^*_H-C [H-:10].[H:20]/[C:21](=C(\Cc1ccccc1)/O)/C(=O)N(C)C>>[H:10][H:20].CN(C)C(=O)/[C-:21]=C(/Cc1ccccc1)\O 10=20;20,21=21
6862

---

[H-:5].[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('7\tpi\t6\t2; 3\tsigma\t18\t2', '4\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1>>[H:10][H:20].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H-].[H:13]/[C:12](=C(\Cc1ccccc1)/[O:21][H:20])/[C:11](=[O:10])N(C)C>>[H-].[H+:13].[H:20][O:10][C:11](=[C:12]=C(Cc1ccccc1)[O-:21])N(C)C 10,11=10,20;12,13=11,12;20,21=21
6862

---

[H-:5].[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('15\tsigma\t14\t2', '4\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1>>[H:10][H:20].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H-].[H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1cc[cH:10][cH:11]c1>>[H-].[H:20][cH:10]1ccc(c[cH+:11]1)C/C(=C/C(=O)N(C)C)/[O-:21] 10,11=10,20;20,21=21
6862

---

[H-:5].[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('28\tsigma\t14\t2', '4\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1>>[H:10][H:20].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H-].[H:10][c:11]1cccc(c1)C/C(=C/C(=O)N(C)C)/[O:21][H:20]>>[H-].[H:10][H:20].CN(C)C(=O)/C=C(/Cc1ccc[c+:11]c1)\[O-:21] 10,11=10,20;20,21=21
6862

---

[H-:5].[H:10029][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10028])[H:10027])[C:10011]([H:10025])([H:10026])/[C:10001](=[C:10003](\[H:10018])/[C:10006](=[O:10007])[N:10008]([C:10009]([H:10019])([H:10020])[H:10021])[C:10010]([H:10022])([H:10023])[H:10024])/[O:10002][H:10004])[H:10031])[H:10030].[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30]
('5\ts\tNone\t2', '4\tsigma\t2\t2') ('10002\tsp3\tNone\t2', '4\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CN(C)C(=O)/C=C(/Cc1ccccc1)\O>>[H:10][H:20].CN(C)C(=O)/C=C(/Cc1ccccc1)\O.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H-].[H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CN(C)C(=O)/C=C(/Cc1ccccc1)\[OH:10]>>[H-].[H:20][OH+:10]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
6863

---

[H-:5].[H:7][C@:6]1([C@:1]([O:8]1)([H:4])[O:2][H:3])[C:9]([H:10])([H:11])[H:12]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '2\tsigma\t3\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@H]1[C@H](O1)C>>[H:10][H:20].C[C@@H]1[C@@H](O1)[O-:21] 10=20;20,21=21
n_H > σ^*_O-H [H-:10].[H:21][O:20][C@H]1[C@H](O1)C>>[H-:21].[H:10][O:20][C@H]1[C@H](O1)C 10=20;20,21=21
6864

---

[H-:5].[H:7][C@:6]1([C@:1]([O:8]1)([H:4])[O:2][H:3])[C:9]([H:10])([H:11])[H:12]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '7\tsigma\t6\t2; 1\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@H]1[C@H](O1)C>>[H:10][H:20].C[C@@H]1[C@@H](O1)[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-O [H-:10].[H:20][C@:21]1([C@@H:22](O1)[OH:23])C>>[H:10][H:20].C[C@@:21]1=[C@H:22]O1.[OH-:23] 10=20;20,21=21,22;22,23=23
6864

---

[H-:5].[H:7][C@:6]1([C@:1]([O:8]1)([H:4])[O:2][H:3])[C:9]([H:10])([H:11])[H:12]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('8\tsigma\t6\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@H]1[C@H](O1)C>>[H:10][H:20].C[C@@H]1[C@@H](O1)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H-].[H:20][O:21][C@H]1[C@H:11]([O:10]1)C>>[H-].[H:20][O:10][C@H]([C@H+:11]C)[O-:21] 10,11=10,20;20,21=21
6864

---

[H:6][C@:5]1([C@:1]([O:3]1)([H:7])[O-:2])[C:4]([H:8])([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)[O-:10]>>C[C@H]([C@H:20]=[O:10])[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C@@H:20]1[C@@H](O1)[O-:10]>>[CH3-:21].[C@H:20]12[C@@H](O1)[O:10]2 10=20;20,21=21
6866

---

[H:6][C@:5]1([C@:1]([O:3]1)([H:7])[O-:2])[C:4]([H:8])([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)[O-:10]>>C[C@H]([C@H:20]=[O:10])[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10][C@@H]1[C@@H:20]([O:21]1)[O-]>>[H+:11].[CH2:10]1[C@H]([C@H:20]1[O-])[O-:21] 10,11=10,20;20,21=21
6866

---

[H-:5].[H:10][C@:9]1([C@:7]([O:11]1)([H:8])[C:6]([H:17])([H:18])[C:4]([H:15])([H:16])[C:1]([H:13])([H:14])[O:2][H:3])[C:12]([H:19])([H:20])[H:21]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '13\tsigma\t1\t2; 2\tsigma\t3\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCC[C@H]1[C@H](O1)C>>[H:10][H:20].C[C@@H]1[C@@H](O1)CCC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_O-H [H-:10].[H:20][CH:21](CC[C@H]1[C@H](O1)C)[O:22][H:23]>>[H-:23].[H:10][H:20].C[C@@H]1[C@@H](O1)CC[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
6869

---

[H-:5].[H:10][C@:9]1([C@:7]([O:11]1)([H:8])[C:6]([H:17])([H:18])[C:4]([H:15])([H:16])[C:1]([H:13])([H:14])[O:2][H:3])[C:12]([H:19])([H:20])[H:21]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '7\tsigma\t9\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCC[C@H]1[C@H](O1)C>>[H:10][H:20].C[C@@H]1[C@@H](O1)CCC[O-:21] 10=20;20,21=21
n_H > σ^*_C-C [H-:10].C[C@@H:21]1[C@@H:20](O1)CCCO>>[H][C@:20]([H:10])(CCCO)O[C@H-:21]C 10=20;20,21=21
6869

---

[H-:5].[H:10][C@:9]1([C@:7]([O:11]1)([H:8])[C:6]([H:17])([H:18])[C:4]([H:15])([H:16])[C:1]([H:13])([H:14])[O:2][H:3])[C:12]([H:19])([H:20])[H:21]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '9\tsigma\t12\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCC[C@H]1[C@H](O1)C>>[H:10][H:20].C[C@@H]1[C@@H](O1)CCC[O-:21] 10=20;20,21=21
n_H > σ^*_C-C [H-:10].[CH3:21][C@@H:20]1[C@@H](O1)CCCO>>[H][C@@:20]1([C@@H](O1)CCCO)[H:10].[CH3-:21] 10=20;20,21=21
6869

---

[H:6][C@:3]1([C@:4]([O:5]1)([H:7])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:1])[C:2]([H:11])([H:12])[H:13]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '7\tsigma\t4\t2; 3\tsigma\t5\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)CCC[O-:10]>>C[C@H]([C@H:20]1CCC[O:10]1)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1([C@H:22]([O:23]1)C)CCC[O-:10]>>[H:20][O:10]CCC[C@@:21](=[C@H:22]C)[O-:23] 10=20;20,21=21,22;22,23=23
6871

---

[H:6][C@:3]1([C@:4]([O:5]1)([H:7])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:1])[C:2]([H:11])([H:12])[H:13]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)CCC[O-:10]>>C[C@H]([C@H:20]1CCC[O:10]1)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@H:21]1[C@@H:20](O1)CCC[O-:10]>>C[C@@H-:21]O[C@@H:20]1CCC[O:10]1 10=20;20,21=21
6871

---

[H:6][C@:3]1([C@:4]([O:5]1)([H:7])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:1])[C:2]([H:11])([H:12])[H:13]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)CCC[O-:10]>>C[C@H]([C@H:20]1CCC[O:10]1)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@H]1[C@@H](O1)[CH2:21][CH2:20]C[O-:10]>>C[C@@H]1[C@@H](O1)[CH2-:21].[CH2:20]1C[O:10]1 10=20;20,21=21
6871

---

[H:6][C@:3]1([C@:4]([O:5]1)([H:7])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:1])[C:2]([H:11])([H:12])[H:13]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t3\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)CCC[O-:10]>>C[C@H]([C@H:20]1CCC[O:10]1)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][C@@H:11]1[C@@H:20]([O:21]1)CCC[O-]>>[CH3:10][C@H:20](CCC[O-])[C@@H+:11][O-:21] 10,11=10,20;20,21=21
6871

---

[H:6][C@:3]1([C@:4]([O:5]1)([H:7])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:1])[C:2]([H:11])([H:12])[H:13]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t3\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)CCC[O-:10]>>C[C@H]([C@H:20]1CCC[O:10]1)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][C@:11]1([C@@H:20]([O:21]1)CCC[O-])C>>[H][C@@:20]([H:10])(CCC[O-])[C@@+:11](C)[O-:21] 10,11=10,20;20,21=21
6871

---

[H:6][C@:3]1([C@:4]([O:5]1)([H:7])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:1])[C:2]([H:11])([H:12])[H:13]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsigma\t14\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)CCC[O-:10]>>C[C@H]([C@H:20]1CCC[O:10]1)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](CC[O-])[C@H:20]1[C@H]([O:21]1)C>>[H+:11].C[C@H]([C@H:20]=[CH:10]CC[O-])[O-:21] 10,11=10,20;20,21=21
6871

---

[H:6][C@:3]1([C@:4]([O:5]1)([H:7])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:1])[C:2]([H:11])([H:12])[H:13]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsigma\t18\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)CCC[O-:10]>>C[C@H]([C@H:20]1CCC[O:10]1)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](CC[C@H:20]1[C@H]([O:21]1)C)[O-]>>[H+:11].C[C@H]([C@H:20]1CC[CH:10]1[O-])[O-:21] 10,11=10,20;20,21=21
6871

---

[H:6][C@:3]1([C@:4]([O:5]1)([H:7])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:1])[C:2]([H:11])([H:12])[H:13]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('11\tsigma\t2\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)CCC[O-:10]>>C[C@H]([C@H:20]1CCC[O:10]1)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@@H]1[C@@H:20]([O:21]1)CCC[O-]>>[H][C@@:20]([H:10])(CCC[O-])[C@@H]([CH2+:11])[O-:21] 10,11=10,20;20,21=21
6871

---

[H-:5].[H:11][C@:10]1([C@:8]([O:12]1)([H:9])[C:7]([H:20])([H:21])[C:6]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1]([H:14])([H:15])[O:2][H:3])[C:13]([H:22])([H:23])[H:24]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '4\tsigma\t1\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC[C@H]1[C@H](O1)C>>[H:10][H:20].C[C@@H]1[C@@H](O1)CCCC[O-:21] 10=20;20,21=21
n_H > σ^*_C-C [H-:10].C[C@@H]1[C@@H](O1)CC[CH2:20][CH2:21]O>>[H:10][CH2:20]CC[C@H]1[C@H](O1)C.[CH2-:21]O 10=20;20,21=21
6874

---

[H-:5].[H:11][C@:10]1([C@:8]([O:12]1)([H:9])[C:7]([H:20])([H:21])[C:6]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1]([H:14])([H:15])[O:2][H:3])[C:13]([H:22])([H:23])[H:24]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '14\tsigma\t1\t2; 4\tsigma\t6\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC[C@H]1[C@H](O1)C>>[H:10][H:20].C[C@@H]1[C@@H](O1)CCCC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-C [H-:10].[H:20][CH:21]([CH2:22][CH2:23]C[C@H]1[C@H](O1)C)O>>[H:10][H:20].C[C@@H]1[C@@H](O1)C[CH2-:23].[CH2:22]=[CH:21]O 10=20;20,21=21,22;22,23=23
6874

---

[H-:5].[H:11][C@:10]1([C@:8]([O:12]1)([H:9])[C:7]([H:20])([H:21])[C:6]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1]([H:14])([H:15])[O:2][H:3])[C:13]([H:22])([H:23])[H:24]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('16\tsigma\t4\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC[C@H]1[C@H](O1)C>>[H:10][H:20].C[C@@H]1[C@@H](O1)CCCC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H-].[H:10][CH:11](CC[C@H]1[C@H](O1)C)C[O:21][H:20]>>[H-].[H:10][H:20].C[C@@H]1[C@@H](O1)CC[CH+:11]C[O-:21] 10,11=10,20;20,21=21
6874

---

[H-:5].[H:10011][C@:10010]1([C@:10008]([O:10012]1)([H:10009])[C:10007]([H:10020])([H:10021])[C:10006]([H:10018])([H:10019])[C:10004]([H:10016])([H:10017])[C:10001]([H:10014])([H:10015])[O:10002][H:10003])[C:10013]([H:10022])([H:10023])[H:10024].[H:11][C@:10]1([C@:8]([O:12]1)([H:9])[C:7]([H:20])([H:21])[C:6]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1]([H:14])([H:15])[O:2][H:3])[C:13]([H:22])([H:23])[H:24]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('10002\tsigma\t10003\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC[C@H]1[C@H](O1)C.C[C@@H]1[C@@H](O1)CCCCO>>[H:10][H:20].C[C@@H]1[C@@H](O1)CCCCO.C[C@@H]1[C@@H](O1)CCCC[O-:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H-].[H:11][O:10]CCCC[C@H]1[C@H](O1)C.[H:20][O:21]CCCC[C@H]1[C@H](O1)C>>[H-].[H+:11].[H:20][O:10]CCCC[C@H]1[C@H](O1)C.C[C@@H]1[C@@H](O1)CCCC[O-:21] 10,11=10,20;20,21=21
6875

---

[H:6][C@:3]1([C@:4]([O:5]1)([H:7])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:1])[C:2]([H:12])([H:13])[H:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t21\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)CCCC[O-:10]>>C[C@H]([C@H:20]1CCCC[O:10]1)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CCC[C@H]1[C@H](O1)C)[O-:10]>>[H-:21].C[C@@H]1[C@@H](O1)CCC[CH:20]=[O:10] 10=20;20,21=21
6876

---

[H:6][C@:3]1([C@:4]([O:5]1)([H:7])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:1])[C:2]([H:12])([H:13])[H:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '12\tsigma\t2\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)CCCC[O-:10]>>C[C@H]([C@H:20]1CCCC[O:10]1)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@H]1[C@@H](O1)CCCC[O-:10]>>[H:20][O:10]CCCC[C@H]1[C@H](O1)[CH2-:21] 10=20;20,21=21
6876

---

[H:6][C@:3]1([C@:4]([O:5]1)([H:7])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:1])[C:2]([H:12])([H:13])[H:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('12\tsigma\t2\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)CCCC[O-:10]>>C[C@H]([C@H:20]1CCCC[O:10]1)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@@H]1[C@@H:20]([O:21]1)CCCC[O-]>>[H][C@@:20]([H:10])(CCCC[O-])[C@@H]([CH2+:11])[O-:21] 10,11=10,20;20,21=21
6876

---

[H:6][C@:3]1([C@:4]([O:5]1)([H:7])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:1])[C:2]([H:12])([H:13])[H:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('15\tsigma\t8\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)CCCC[O-:10]>>C[C@H]([C@H:20]1CCCC[O:10]1)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](CCC[O-])[C@H:20]1[C@H]([O:21]1)C>>[H][C@@:20]([H:10])([CH+:11]CCC[O-])[C@@H](C)[O-:21] 10,11=10,20;20,21=21
6876

---

[H:6][C:4]1([C@@:1]([O:3]1)([H:5])[O-:2])[H:7]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-O C1[C@H:20]([O:21]1)[O-:10]>>C([C@@H:20]=[O:10])[O-:21] 10=20;20,21=21
n_O > σ^*_O-C [CH2:21]1[C@H]([O:20]1)[O-:10]>>[CH2-:21][C@@H]1[O:20][O:10]1 10=20;20,21=21
6881

---

[H-:5].[H:11][C:7]1([C@@:4]([O:8]1)([H:6])[C:1]([H:9])([H:10])[O:2][H:3])[H:12]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '9\tsigma\t1\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]C[C@@H]1CO1>>[H:10][H:20].C1[C@H](O1)C[O-:21] 10=20;20,21=21
n_H > σ^*_H-C [H-:10].[H:20][CH:21]([C@@H]1CO1)O>>[H:10][H:20].C1[C@H](O1)[CH-:21]O 10=20;20,21=21
6884

---

[H-:5].[H:11][C:7]1([C@@:4]([O:8]1)([H:6])[C:1]([H:9])([H:10])[O:2][H:3])[H:12]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('7\tsigma\t4\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]C[C@@H]1CO1>>[H:10][H:20].C1[C@H](O1)C[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H-].[H:20][O:21]C[C@@H:11]1[CH2:10]O1>>[H-].[H:20][CH2:10]O[C@@H+:11]C[O-:21] 10,11=10,20;20,21=21
6884

---

[H-:5].[H:11][C:7]1([C@@:4]([O:8]1)([H:6])[C:1]([H:9])([H:10])[O:2][H:3])[H:12]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('9\tsigma\t1\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]C[C@@H]1CO1>>[H:10][H:20].C1[C@H](O1)C[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H-].[H:10][CH:11]([C@@H]1CO1)[O:21][H:20]>>[H-].[H:10][H:20].C1[C@H](O1)[CH+:11][O-:21] 10,11=10,20;20,21=21
6884

---

[H-:5].[H:14][C:8]1([C@@:6]([O:9]1)([H:7])[C:4]([H:12])([H:13])[C:1]([H:10])([H:11])[O:2][H:3])[H:15]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '4\tsigma\t6\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CC[C@@H]1CO1>>[H:10][H:20].C1[C@H](O1)CC[O-:21] 10=20;20,21=21
n_H > σ^*_C-C [H-:10].C1[C@H:21](O1)[CH2:20]CO>>[H:10][CH2:20]CO.C1[C@@H-:21]O1 10=20;20,21=21
6886

---

[H-:5].[H:14][C:8]1([C@@:6]([O:9]1)([H:7])[C:4]([H:12])([H:13])[C:1]([H:10])([H:11])[O:2][H:3])[H:15]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '7\tsigma\t6\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CC[C@@H]1CO1>>[H:10][H:20].C1[C@H](O1)CC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C [H-:10].[H:20][C@:21]1(CO1)CCO>>[H:10][H:20].C1[C@-:21](O1)CCO 10=20;20,21=21
6886

---

[H-:5].[H:10014][C:10008]1([C@@:10006]([O:10009]1)([H:10007])[C:10004]([H:10012])([H:10013])[C:10001]([H:10010])([H:10011])[O:10002][H:10003])[H:10015].[H:14][C:8]1([C@@:6]([O:9]1)([H:7])[C:4]([H:12])([H:13])[C:1]([H:10])([H:11])[O:2][H:3])[H:15]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('10003\tsigma\t10002\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CC[C@@H]1CO1.C1[C@H](O1)CCO>>[H:10][H:20].C1[C@H](O1)CCO.C1[C@H](O1)CC[O-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H-].[H:10][O:11]CC[C@@H]1CO1.[H:20][O:21]CC[C@@H]1CO1>>[H-].[H:10][H:20].C1[C@H](O1)CC[O-:21].C1[C@H](O1)CC[O+:11] 10,11=10,20;20,21=21
6887

---

[H-:5].[H:17][C:9]1([C@@:7]([O:10]1)([H:8])[C:6]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1]([H:11])([H:12])[O:2][H:3])[H:18]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '3\tsigma\t2\t2; 1\tsigma\t4\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCC[C@@H]1CO1>>[H:10][H:20].C1[C@H](O1)CCC[O-:21] 10=20;20,21=21
n_H > σ^*_H-O > σ^*_C-C [H-:10].[H:20][O:21][CH2:22][CH2:23]C[C@@H]1CO1>>[H:10][H:20].[CH2-:23]C[C@@H]1CO1.[CH2:22]=[O:21] 10=20;20,21=21,22;22,23=23
6888

---

[H-:5].[H:17][C:9]1([C@@:7]([O:10]1)([H:8])[C:6]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1]([H:11])([H:12])[O:2][H:3])[H:18]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '13\tsigma\t4\t2; 1\tsigma\t11\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCC[C@@H]1CO1>>[H:10][H:20].C1[C@H](O1)CCC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-H [H-:10].[H:20][CH:21](C[C@@H]1CO1)[CH:22]([H:23])O>>[H-:23].[H:10][H:20].C1[C@H](O1)C[CH:21]=[CH:22]O 10=20;20,21=21,22;22,23=23
6888

---

[H-:5].[H:17][C:9]1([C@@:7]([O:10]1)([H:8])[C:6]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1]([H:11])([H:12])[O:2][H:3])[H:18]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '8\tsigma\t7\t2; 6\tsigma\t15\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCC[C@@H]1CO1>>[H:10][H:20].C1[C@H](O1)CCC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-H [H-:10].[H:23][CH:22](CCO)[C@@:21]1(CO1)[H:20]>>[H-:23].[H:10][H:20].C1[C@@:21](=[CH:22]CCO)O1 10=20;20,21=21,22;22,23=23
6888

---

[H-:5].[H:17][C:9]1([C@@:7]([O:10]1)([H:8])[C:6]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1]([H:11])([H:12])[O:2][H:3])[H:18]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '10\tsigma\t9\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCC[C@@H]1CO1>>[H:10][H:20].C1[C@H](O1)CCC[O-:21] 10=20;20,21=21
n_H > σ^*_O-C [H-:10].[CH2:21]1[C@H]([O:20]1)CCCO>>[H:10][O:20][C@@H]([CH2-:21])CCCO 10=20;20,21=21
6888

---

[H-:5].[H:17][C:9]1([C@@:7]([O:10]1)([H:8])[C:6]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1]([H:11])([H:12])[O:2][H:3])[H:18]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '17\tsigma\t9\t2; 10\tsigma\t7\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCC[C@@H]1CO1>>[H:10][H:20].C1[C@H](O1)CCC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_O-C [H-:10].[H:20][CH:21]1[C@H:23]([O:22]1)CCCO>>[H:10][H:20].C(C[C@H-:23][CH:21]=[O:22])CO 10=20;20,21=21,22;22,23=23
6888

---

[H:9][C:2]1([C@@:4]([O:5]1)([H:3])[C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:1])[H:10]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t11\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O C1[C@H:20]([O:21]1)CCC[O-:10]>>C1C[C@H:20]([O:10]C1)C[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](CC[O-])[C@@H:20]1C[O:21]1>>[H+:11].C(C[O-])[CH:10]=[C@H:20]C[O-:21] 10,11=10,20;20,21=21
6890

---

[H:10009][C:10002]1([C@@:10004]([O:10005]1)([H:10003])[C:10006]([H:10011])([H:10012])[C:10007]([H:10013])([H:10014])[C:10008]([H:10015])([H:10016])[O-:10001])[H:10010].[H:9][C:2]1([C@@:4]([O:5]1)([H:3])[C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:1])[H:10]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10006\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O C1[C@H](O1)CCC[O-].C1[C@H:20]([O:21]1)CCC[O-:10]>>C1C[C@H:20]([O:10]C1)C[O-:21].C1[C@H](O1)CCC[O-] 10=20;20,21=21
σ_C-C > σ^*_C-O C1[C@H:10](O1)[CH2:11]CC[O-].C1[C@H:20]([O:21]1)CCC[O-]>>[CH2+:11]CC[O-].C1[C@H:10](O1)[C@@H:20](CCC[O-])C[O-:21] 10,11=10,20;20,21=21
6892

---

[H:10009][C:10002]1([C@@:10004]([O:10005]1)([H:10003])[C:10006]([H:10011])([H:10012])[C:10007]([H:10013])([H:10014])[C:10008]([H:10015])([H:10016])[O-:10001])[H:10010].[H:9][C:2]1([C@@:4]([O:5]1)([H:3])[C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:1])[H:10]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsigma\t10002\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O C1[C@H](O1)CCC[O-].C1[C@H:20]([O:21]1)CCC[O-:10]>>C1C[C@H:20]([O:10]C1)C[O-:21].C1[C@H](O1)CCC[O-] 10=20;20,21=21
σ_O-C > σ^*_C-O [CH2:11]1[C@H]([O:10]1)CCC[O-].C1[C@H:20]([O:21]1)CCC[O-]>>[CH2+:11][C@@H](CCC[O-])[O:10][C@@H:20](CCC[O-])C[O-:21] 10,11=10,20;20,21=21
6892

---

[H-:5].[H:20][C:10]1([C@@:8]([O:11]1)([H:9])[C:7]([H:18])([H:19])[C:6]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1]([H:12])([H:13])[O:2][H:3])[H:21]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '6\tsigma\t4\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC[C@@H]1CO1>>[H:10][H:20].C1[C@H](O1)CCCC[O-:21] 10=20;20,21=21
n_H > σ^*_C-C [H-:10].C1[C@H](O1)C[CH2:20][CH2:21]CO>>[H:10][CH2:20]C[C@@H]1CO1.[CH2-:21]CO 10=20;20,21=21
6893

---

[H-:5].[H:20][C:10]1([C@@:8]([O:11]1)([H:9])[C:7]([H:18])([H:19])[C:6]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1]([H:12])([H:13])[O:2][H:3])[H:21]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('10\tsigma\t11\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC[C@@H]1CO1>>[H:10][H:20].C1[C@H](O1)CCCC[O-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H-].[H:20][O:21]CCCC[C@@H]1[CH2:10][O:11]1>>[H-].[H:20][CH2:10][C@@H](CCCC[O-:21])[O+:11] 10,11=10,20;20,21=21
6893

---

[H:10][C:2]1([C@@:4]([O:5]1)([H:3])[C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[O-:1])[H:11]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_C-O C1[C@H:20]([O:21]1)CCCC[O-:10]>>C1CC[O:10][C@@H:20](C1)C[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C1[C@H](O1)[CH2:20][CH2:21]CC[O-:10]>>[CH2-:21]CC[O:10][CH2:20][C@@H]1CO1 10=20;20,21=21
6895

---

[H:10][C:2]1([C@@:4]([O:5]1)([H:3])[C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[O-:1])[H:11]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_C-O C1[C@H:20]([O:21]1)CCCC[O-:10]>>C1CC[O:10][C@@H:20](C1)C[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C1[C@H](O1)CC[CH2:20][CH2:21][O-:10]>>[CH2-:21][O:10][CH2:20]CC[C@@H]1CO1 10=20;20,21=21
6895

---

[H:10010][C:10002]1([C@@:10004]([O:10005]1)([H:10003])[C:10006]([H:10012])([H:10013])[C:10007]([H:10014])([H:10015])[C:10008]([H:10016])([H:10017])[C:10009]([H:10018])([H:10019])[O-:10001])[H:10011].[H:10][C:2]1([C@@:4]([O:5]1)([H:3])[C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[O-:1])[H:11]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsigma\t10004\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O C1[C@H](O1)CCCC[O-].C1[C@H:20]([O:21]1)CCCC[O-:10]>>C1CC[O:10][C@@H:20](C1)C[O-:21].C1[C@H](O1)CCCC[O-] 10=20;20,21=21
σ_O-C > σ^*_C-O C1[C@H:11]([O:10]1)CCCC[O-].C1[C@H:20]([O:21]1)CCCC[O-]>>C(CC[O-])C[C@H+:11]C[O:10][C@@H:20](CCCC[O-])C[O-:21] 10,11=10,20;20,21=21
6897

---

[H-:5].[H:23][C:11]1([C@@:9]([O:12]1)([H:10])[C:8]([H:21])([H:22])[C:7]([H:19])([H:20])[C:6]([H:17])([H:18])[C:4]([H:15])([H:16])[C:1]([H:13])([H:14])[O:2][H:3])[H:24]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '1\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCC[C@@H]1CO1>>[H:10][H:20].C1[C@H](O1)CCCCC[O-:21] 10=20;20,21=21
n_H > σ^*_C-O [H-:10].C1[C@H](O1)CCCC[CH2:20][OH:21]>>[H:10][CH2:20]CCCC[C@@H]1CO1.[OH-:21] 10=20;20,21=21
6898

---

[H-:5].[H:23][C:11]1([C@@:9]([O:12]1)([H:10])[C:8]([H:21])([H:22])[C:7]([H:19])([H:20])[C:6]([H:17])([H:18])[C:4]([H:15])([H:16])[C:1]([H:13])([H:14])[O:2][H:3])[H:24]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '21\tsigma\t8\t2; 7\tsigma\t6\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCC[C@@H]1CO1>>[H:10][H:20].C1[C@H](O1)CCCCC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-C [H-:10].[H:20][CH:21]([CH2:22][CH2:23]CCO)[C@@H]1CO1>>[H:10][H:20].[CH2-:23]CCO.[CH2:22]=[CH:21][C@@H]1CO1 10=20;20,21=21,22;22,23=23
6898

---

[H-:5].[H:23][C:11]1([C@@:9]([O:12]1)([H:10])[C:8]([H:21])([H:22])[C:7]([H:19])([H:20])[C:6]([H:17])([H:18])[C:4]([H:15])([H:16])[C:1]([H:13])([H:14])[O:2][H:3])[H:24]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '8\tsigma\t7\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCC[C@@H]1CO1>>[H:10][H:20].C1[C@H](O1)CCCCC[O-:21] 10=20;20,21=21
n_H > σ^*_C-C [H-:10].C1[C@H](O1)[CH2:20][CH2:21]CCCO>>[H:10][CH2:20][C@@H]1CO1.[CH2-:21]CCCO 10=20;20,21=21
6898

---

[H-:5].[H:23][C:11]1([C@@:9]([O:12]1)([H:10])[C:8]([H:21])([H:22])[C:7]([H:19])([H:20])[C:6]([H:17])([H:18])[C:4]([H:15])([H:16])[C:1]([H:13])([H:14])[O:2][H:3])[H:24]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '19\tsigma\t7\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCC[C@@H]1CO1>>[H:10][H:20].C1[C@H](O1)CCCCC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C [H-:10].[H:20][CH:21](CCCO)C[C@@H]1CO1>>[H:10][H:20].C1[C@H](O1)C[CH-:21]CCCO 10=20;20,21=21
6898

---

[H-:5].[H:23][C:11]1([C@@:9]([O:12]1)([H:10])[C:8]([H:21])([H:22])[C:7]([H:19])([H:20])[C:6]([H:17])([H:18])[C:4]([H:15])([H:16])[C:1]([H:13])([H:14])[O:2][H:3])[H:24]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('4\tsigma\t1\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCC[C@@H]1CO1>>[H:10][H:20].C1[C@H](O1)CCCCC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H-].[H:20][O:21][CH2:11][CH2:10]CCC[C@@H]1CO1>>[H-].[H:20][CH2:10]CCC[C@@H]1CO1.[CH2+:11][O-:21] 10,11=10,20;20,21=21
6898

---

[H-:5].[H:8][C:6]1([C@:1]([O:7]1)([H:4])[O:2][H:3])[H:9]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '8\tsigma\t6\t2; 1\tsigma\t4\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@H]1CO1>>[H:10][H:20].C1[C@@H](O1)[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-H [H-:10].[H:20][CH:21]1[C@:22](O1)([H:23])O>>[H-:23].[H:10][H:20].[CH:21]1=[C@@:22](O1)O 10=20;20,21=21,22;22,23=23
6900

---

[H-:5].[H:8][C:6]1([C@:1]([O:7]1)([H:4])[O:2][H:3])[H:9]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '8\tsigma\t6\t2; 1\tsigma\t7\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@H]1CO1>>[H:10][H:20].C1[C@@H](O1)[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-O [H-:10].[H:20][CH:21]1[C@@H:22]([O:23]1)O>>[H:10][H:20].[C@@H:22](=[CH:21][O-:23])O 10=20;20,21=21,22;22,23=23
6900

---

[H:10006][C:10004]1([C@:10001]([O:10003]1)([H:10005])[O-:10002])[H:10007].[H:6][C:4]1([C@:1]([O:3]1)([H:5])[O-:2])[H:7]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C1[C@@H](O1)[O-].C1[C@@H:20]([O:21]1)[O-:10]>>C1[C@@H](O1)[O-].C([C@H:20]=[O:10])[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][C@@:10]1(CO1)[O-].C1[C@@H:20]([O:21]1)[O-]>>[H+:11].C1[C@:10](O1)([C@@H:20](C[O-:21])[O-])[O-] 10,11=10,20;20,21=21
6904

---

[H-:5].[H:11][C:7]1([C@:4]([O:8]1)([H:6])[C:1]([H:9])([H:10])[O:2][H:3])[H:12]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '2\tsigma\t1\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]C[C@H]1CO1>>[H:10][H:20].C1[C@@H](O1)C[O-:21] 10=20;20,21=21
n_H > σ^*_O-C [H-:10].C1[C@@H](O1)[CH2:21][OH:20]>>[H:10][OH:20].[CH2-:21][C@H]1CO1 10=20;20,21=21
6905

---

[H-:5].[H:11][C:7]1([C@:4]([O:8]1)([H:6])[C:1]([H:9])([H:10])[O:2][H:3])[H:12]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '11\tsigma\t7\t2; 4\tsigma\t8\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]C[C@H]1CO1>>[H:10][H:20].C1[C@@H](O1)C[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-O [H-:10].[H:20][CH:21]1[C@@H:22]([O:23]1)CO>>[H:10][H:20].C([C@@H:22]=[CH:21][O-:23])O 10=20;20,21=21,22;22,23=23
6905

---

[H-:5].[H:11][C:7]1([C@:4]([O:8]1)([H:6])[C:1]([H:9])([H:10])[O:2][H:3])[H:12]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('1\tsigma\t9\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]C[C@H]1CO1>>[H:10][H:20].C1[C@@H](O1)C[O-:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H-].[H:11][CH:10]([C@H]1CO1)[O:21][H:20]>>[H-].[H+:11].[H:20][CH:10]([C@H]1CO1)[O-:21] 10,11=10,20;20,21=21
6905

---

[H-:5].[H:11][C:7]1([C@:4]([O:8]1)([H:6])[C:1]([H:9])([H:10])[O:2][H:3])[H:12]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('9\tsigma\t1\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]C[C@H]1CO1>>[H:10][H:20].C1[C@@H](O1)C[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H-].[H:10][CH:11]([C@H]1CO1)[O:21][H:20]>>[H-].[H:10][H:20].C1[C@@H](O1)[CH+:11][O-:21] 10,11=10,20;20,21=21
6905

---

[H-:5].[H:14][C:8]1([C@:6]([O:9]1)([H:7])[C:4]([H:12])([H:13])[C:1]([H:10])([H:11])[O:2][H:3])[H:15]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '7\tsigma\t6\t2; 9\tsigma\t8\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CC[C@H]1CO1>>[H:10][H:20].C1[C@@H](O1)CC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_O-C [H-:10].[H:20][C@@:21]1([CH2:23][O:22]1)CCO>>[H:10][H:20].[CH2-:23][C@@:21](=[O:22])CCO 10=20;20,21=21,22;22,23=23
6907

---

[H-:5].[H:17][C:9]1([C@:7]([O:10]1)([H:8])[C:6]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1]([H:11])([H:12])[O:2][H:3])[H:18]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '15\tsigma\t6\t2; 7\tsigma\t9\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCC[C@H]1CO1>>[H:10][H:20].C1[C@@H](O1)CCC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-C [H-:10].[H:20][CH:21](CCO)[C@H:22]1[CH2:23]O1>>[H:10][H:20].[CH2-:23]O[C@@H:22]=[CH:21]CCO 10=20;20,21=21,22;22,23=23
6909

---

[H-:5].[H:17][C:9]1([C@:7]([O:10]1)([H:8])[C:6]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1]([H:11])([H:12])[O:2][H:3])[H:18]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '10\tsigma\t7\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCC[C@H]1CO1>>[H:10][H:20].C1[C@@H](O1)CCC[O-:21] 10=20;20,21=21
n_H > σ^*_O-C [H-:10].C1[C@@H:21]([O:20]1)CCCO>>[H:10][O:20]C[C@H-:21]CCCO 10=20;20,21=21
6909

---

[H-:5].[H:17][C:9]1([C@:7]([O:10]1)([H:8])[C:6]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1]([H:11])([H:12])[O:2][H:3])[H:18]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('4\tsigma\t6\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCC[C@H]1CO1>>[H:10][H:20].C1[C@@H](O1)CCC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H-].[H:20][O:21]C[CH2:10][CH2:11][C@H]1CO1>>[H-].[H:20][CH2:10]C[O-:21].[CH2+:11][C@H]1CO1 10,11=10,20;20,21=21
6909

---

[H-:5].[H:17][C:9]1([C@:7]([O:10]1)([H:8])[C:6]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1]([H:11])([H:12])[O:2][H:3])[H:18]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('7\tsigma\t10\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCC[C@H]1CO1>>[H:10][H:20].C1[C@@H](O1)CCC[O-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H-].[H:20][O:21]CCC[C@H:10]1C[O:11]1>>[H-].[H][C@:10]([H:20])(CCC[O-:21])C[O+:11] 10,11=10,20;20,21=21
6909

---

[H-:5].[H:17][C:9]1([C@:7]([O:10]1)([H:8])[C:6]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1]([H:11])([H:12])[O:2][H:3])[H:18]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('8\tsigma\t7\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCC[C@H]1CO1>>[H:10][H:20].C1[C@@H](O1)CCC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H-].[H:10][C@@:11]1(CO1)CCC[O:21][H:20]>>[H-].[H:10][H:20].C1[C@@+:11](O1)CCC[O-:21] 10,11=10,20;20,21=21
6909

---

[H:9][C:2]1([C@:4]([O:5]1)([H:3])[C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:1])[H:10]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '5\tsigma\t2\t2')
n_O > σ^*_C-O C1[C@@H:20]([O:21]1)CCC[O-:10]>>C1C[C@@H:20]([O:10]C1)C[O-:21] 10=20;20,21=21
n_O > σ^*_O-C [CH2:21]1[C@@H]([O:20]1)CCC[O-:10]>>[CH2-:21][C@@H]1CCC[O:10][O:20]1 10=20;20,21=21
6911

---

[H:9][C:2]1([C@:4]([O:5]1)([H:3])[C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:1])[H:10]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsigma\t8\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O C1[C@@H:20]([O:21]1)CCC[O-:10]>>C1C[C@@H:20]([O:10]C1)C[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C1[C@@H:20]([O:21]1)CC[CH2:11][O-:10]>>[CH2+:11]CC[C@H:20](C[O-:21])[O-:10] 10,11=10,20;20,21=21
6911

---

[H-:5].[H:20][C:10]1([C@:8]([O:11]1)([H:9])[C:7]([H:18])([H:19])[C:6]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1]([H:12])([H:13])[O:2][H:3])[H:21]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '14\tsigma\t4\t2; 1\tsigma\t12\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC[C@H]1CO1>>[H:10][H:20].C1[C@@H](O1)CCCC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-H [H-:10].[H:20][CH:21](CC[C@H]1CO1)[CH:22]([H:23])O>>[H-:23].[H:10][H:20].C1[C@@H](O1)CC[CH:21]=[CH:22]O 10=20;20,21=21,22;22,23=23
6914

---

[H-:5].[H:20][C:10]1([C@:8]([O:11]1)([H:9])[C:7]([H:18])([H:19])[C:6]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1]([H:12])([H:13])[O:2][H:3])[H:21]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '12\tsigma\t1\t2; 4\tsigma\t6\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC[C@H]1CO1>>[H:10][H:20].C1[C@@H](O1)CCCC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-C [H-:10].[H:20][CH:21]([CH2:22][CH2:23]C[C@H]1CO1)O>>[H:10][H:20].[CH2-:23]C[C@H]1CO1.[CH2:22]=[CH:21]O 10=20;20,21=21,22;22,23=23
6914

---

[H-:5].[H:20][C:10]1([C@:8]([O:11]1)([H:9])[C:7]([H:18])([H:19])[C:6]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1]([H:12])([H:13])[O:2][H:3])[H:21]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '8\tsigma\t7\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC[C@H]1CO1>>[H:10][H:20].C1[C@@H](O1)CCCC[O-:21] 10=20;20,21=21
n_H > σ^*_C-C [H-:10].C1[C@@H:20](O1)[CH2:21]CCCO>>[H][C@:20]1(CO1)[H:10].[CH2-:21]CCCO 10=20;20,21=21
6914

---

[H-:5].[H:20][C:10]1([C@:8]([O:11]1)([H:9])[C:7]([H:18])([H:19])[C:6]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1]([H:12])([H:13])[O:2][H:3])[H:21]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '11\tsigma\t8\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC[C@H]1CO1>>[H:10][H:20].C1[C@@H](O1)CCCC[O-:21] 10=20;20,21=21
n_H > σ^*_O-C [H-:10].C1[C@@H:21]([O:20]1)CCCCO>>[H:10][O:20]C[C@H-:21]CCCCO 10=20;20,21=21
6914

---

[H-:5].[H:20][C:10]1([C@:8]([O:11]1)([H:9])[C:7]([H:18])([H:19])[C:6]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1]([H:12])([H:13])[O:2][H:3])[H:21]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('1\tsigma\t12\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC[C@H]1CO1>>[H:10][H:20].C1[C@@H](O1)CCCC[O-:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H-].[H:11][CH:10](CCC[C@H]1CO1)[O:21][H:20]>>[H-].[H+:11].[H:20][CH:10](CCC[C@H]1CO1)[O-:21] 10,11=10,20;20,21=21
6914

---

[H-:5].[H:10020][C:10010]1([C@:10008]([O:10011]1)([H:10009])[C:10007]([H:10018])([H:10019])[C:10006]([H:10016])([H:10017])[C:10004]([H:10014])([H:10015])[C:10001]([H:10012])([H:10013])[O:10002][H:10003])[H:10021].[H:20][C:10]1([C@:8]([O:11]1)([H:9])[C:7]([H:18])([H:19])[C:6]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1]([H:12])([H:13])[O:2][H:3])[H:21]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('10002\tsigma\t10001\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC[C@H]1CO1.C1[C@@H](O1)CCCCO>>[H:10][H:20].C1[C@@H](O1)CCCCO.C1[C@@H](O1)CCCC[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H-].[H:20][O:21]CCCC[C@H]1CO1.C1[C@@H](O1)CCC[CH2:11][OH:10]>>[H-].[H:20][OH:10].[CH2+:11]CCC[C@H]1CO1.C1[C@@H](O1)CCCC[O-:21] 10,11=10,20;20,21=21
6915

---

[H:10][C:2]1([C@:4]([O:5]1)([H:3])[C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[O-:1])[H:11]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '5\tsigma\t2\t2')
n_O > σ^*_C-O C1[C@@H:20]([O:21]1)CCCC[O-:10]>>C1CC[O:10][C@H:20](C1)C[O-:21] 10=20;20,21=21
n_O > σ^*_O-C [CH2:21]1[C@@H]([O:20]1)CCCC[O-:10]>>[CH2-:21][C@@H]1CCCC[O:10][O:20]1 10=20;20,21=21
6916

---

[H:10][C:2]1([C@:4]([O:5]1)([H:3])[C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[O-:1])[H:11]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '16\tsigma\t8\t2; 7\tsigma\t6\t2')
n_O > σ^*_C-O C1[C@@H:20]([O:21]1)CCCC[O-:10]>>C1CC[O:10][C@H:20](C1)C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH2:23][C@H]1CO1)C[O-:10]>>[H:20][O:10]C[CH:21]=[CH2:22].[CH2-:23][C@H]1CO1 10=20;20,21=21,22;22,23=23
6916

---

[H:10][C:2]1([C@:4]([O:5]1)([H:3])[C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[O-:1])[H:11]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsigma\t9\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O C1[C@@H:20]([O:21]1)CCCC[O-:10]>>C1CC[O:10][C@H:20](C1)C[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C1[C@@H:20]([O:21]1)CC[CH2:10][CH2:11][O-]>>[CH2+:11][O-].C1C[C@@H:20]([CH2:10]1)C[O-:21] 10,11=10,20;20,21=21
6916

---

[H:10][C:2]1([C@:4]([O:5]1)([H:3])[C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[O-:1])[H:11]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsigma\t9\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O C1[C@@H:20]([O:21]1)CCCC[O-:10]>>C1CC[O:10][C@H:20](C1)C[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C1[C@@H:20]([O:21]1)CCC[CH2:11][O-:10]>>[CH2+:11]CCC[C@H:20](C[O-:21])[O-:10] 10,11=10,20;20,21=21
6916

---

[H-:5].[H:23][C:11]1([C@:9]([O:12]1)([H:10])[C:8]([H:21])([H:22])[C:7]([H:19])([H:20])[C:6]([H:17])([H:18])[C:4]([H:15])([H:16])[C:1]([H:13])([H:14])[O:2][H:3])[H:24]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('9\tsigma\t12\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCC[C@H]1CO1>>[H:10][H:20].C1[C@@H](O1)CCCCC[O-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H-].[H:20][O:21]CCCCC[C@H:10]1C[O:11]1>>[H-].[H][C@:10]([H:20])(CCCCC[O-:21])C[O+:11] 10,11=10,20;20,21=21
6919

---

[H-:5].[H:10023][C:10011]1([C@:10009]([O:10012]1)([H:10010])[C:10008]([H:10021])([H:10022])[C:10007]([H:10019])([H:10020])[C:10006]([H:10017])([H:10018])[C:10004]([H:10015])([H:10016])[C:10001]([H:10013])([H:10014])[O:10002][H:10003])[H:10024].[H:23][C:11]1([C@:9]([O:12]1)([H:10])[C:8]([H:21])([H:22])[C:7]([H:19])([H:20])[C:6]([H:17])([H:18])[C:4]([H:15])([H:16])[C:1]([H:13])([H:14])[O:2][H:3])[H:24]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('10002\tsigma\t10003\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCC[C@H]1CO1.C1[C@@H](O1)CCCCCO>>[H:10][H:20].C1[C@@H](O1)CCCCCO.C1[C@@H](O1)CCCCC[O-:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H-].[H:11][O:10]CCCCC[C@H]1CO1.[H:20][O:21]CCCCC[C@H]1CO1>>[H-].[H+:11].[H:20][O:10]CCCCC[C@H]1CO1.C1[C@@H](O1)CCCCC[O-:21] 10,11=10,20;20,21=21
6920

---

[H-:5].[H:7][C@:6]1([C@:1]([O:8]1)([H:4])[O:2][H:3])[C:9]([H:10])([H:11])[H:12]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '1\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@H]1[C@H](O1)C>>[H:10][H:20].C[C@@H]1[C@@H](O1)[O-:21] 10=20;20,21=21
n_H > σ^*_C-O [H-:10].C[C@@H]1[C@@H:20](O1)[OH:21]>>[H][C@:20]1([C@H](O1)C)[H:10].[OH-:21] 10=20;20,21=21
6921

---

[H-:5].[H:7][C@:6]1([C@:1]([O:8]1)([H:4])[O:2][H:3])[C:9]([H:10])([H:11])[H:12]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '4\tsigma\t1\t2; 6\tsigma\t8\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@H]1[C@H](O1)C>>[H:10][H:20].C[C@@H]1[C@@H](O1)[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-O [H-:10].[H:20][C@@:21]1([C@H:22]([O:23]1)C)O>>[H:10][H:20].C[C@@H:22]=[C@:21](O)[O-:23] 10=20;20,21=21,22;22,23=23
6921

---

[H-:5].[H:7][C@:6]1([C@:1]([O:8]1)([H:4])[O:2][H:3])[C:9]([H:10])([H:11])[H:12]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '9\tsigma\t6\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@H]1[C@H](O1)C>>[H:10][H:20].C[C@@H]1[C@@H](O1)[O-:21] 10=20;20,21=21
n_H > σ^*_C-C [H-:10].[CH3:20][C@@H:21]1[C@@H](O1)O>>[H:10][CH3:20].[C@@H-:21]1[C@@H](O1)O 10=20;20,21=21
6921

---

[H-:5].[H:7][C@:6]1([C@:1]([O:8]1)([H:4])[O:2][H:3])[C:9]([H:10])([H:11])[H:12]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('8\tsigma\t6\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@H]1[C@H](O1)C>>[H:10][H:20].C[C@@H]1[C@@H](O1)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H-].[H:20][O:21][C@H]1[C@H:11]([O:10]1)C>>[H-].[H:20][O:10][C@H]([C@H+:11]C)[O-:21] 10,11=10,20;20,21=21
6921

---

[H:6][C@:5]1([C@:1]([O:3]1)([H:7])[O-:2])[C:4]([H:8])([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t1\t2; 3\tsigma\t5\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)[O-:10]>>C[C@H]([C@H:20]=[O:10])[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][C@@:21]1([C@H:23]([O:22]1)C)[O-:10]>>[H:20][O:10][C@:21](=[O:22])[C@H-:23]C 10=20;20,21=21,22;22,23=23
6923

---

[H:6][C@:5]1([C@:1]([O:3]1)([H:7])[O-:2])[C:4]([H:8])([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)[O-:10]>>C[C@H]([C@H:20]=[O:10])[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][C@:11]1([C@@H:20]([O:21]1)[O-])C>>[H][C@:20]([H:10])([C@@+:11](C)[O-:21])[O-] 10,11=10,20;20,21=21
6923

---

[H-:5].[H:10][C@:9]1([C@:7]([O:11]1)([H:8])[C:6]([H:17])([H:18])[C:4]([H:15])([H:16])[C:1]([H:13])([H:14])[O:2][H:3])[C:12]([H:19])([H:20])[H:21]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '15\tsigma\t4\t2; 1\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCC[C@H]1[C@H](O1)C>>[H:10][H:20].C[C@@H]1[C@@H](O1)CCC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-O [H-:10].[H:20][CH:21](C[C@H]1[C@H](O1)C)[CH2:22][OH:23]>>[H:10][H:20].C[C@@H]1[C@@H](O1)C[CH:21]=[CH2:22].[OH-:23] 10=20;20,21=21,22;22,23=23
6926

---

[H-:5].[H:10][C@:9]1([C@:7]([O:11]1)([H:8])[C:6]([H:17])([H:18])[C:4]([H:15])([H:16])[C:1]([H:13])([H:14])[O:2][H:3])[C:12]([H:19])([H:20])[H:21]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '8\tsigma\t7\t2; 9\tsigma\t11\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCC[C@H]1[C@H](O1)C>>[H:10][H:20].C[C@@H]1[C@@H](O1)CCC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-O [H-:10].[H:20][C@@:21]1([C@H:22]([O:23]1)C)CCCO>>[H:10][H:20].C[C@@H:22]=[C@:21](CCCO)[O-:23] 10=20;20,21=21,22;22,23=23
6926

---

[H-:5].[H:10][C@:9]1([C@:7]([O:11]1)([H:8])[C:6]([H:17])([H:18])[C:4]([H:15])([H:16])[C:1]([H:13])([H:14])[O:2][H:3])[C:12]([H:19])([H:20])[H:21]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('1\tsigma\t13\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCC[C@H]1[C@H](O1)C>>[H:10][H:20].C[C@@H]1[C@@H](O1)CCC[O-:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H-].[H:11][CH:10](CC[C@H]1[C@H](O1)C)[O:21][H:20]>>[H-].[H+:11].[H:20][CH:10](CC[C@H]1[C@H](O1)C)[O-:21] 10,11=10,20;20,21=21
6926

---

[H:6][C@:3]1([C@:4]([O:5]1)([H:7])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:1])[C:2]([H:11])([H:12])[H:13]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '18\tsigma\t10\t2; 9\tsigma\t8\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)CCC[O-:10]>>C[C@H]([C@H:20]1CCC[O:10]1)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH2:23][C@H]1[C@H](O1)C)[O-:10]>>[H:20][O:10][CH:21]=[CH2:22].C[C@@H]1[C@@H](O1)[CH2-:23] 10=20;20,21=21,22;22,23=23
6928

---

[H:6][C@:3]1([C@:4]([O:5]1)([H:7])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:1])[C:2]([H:11])([H:12])[H:13]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('14\tsigma\t8\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)CCC[O-:10]>>C[C@H]([C@H:20]1CCC[O:10]1)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](CC[O-])[C@H:20]1[C@H]([O:21]1)C>>[H][C@@:20]([H:10])([CH+:11]CC[O-])[C@@H](C)[O-:21] 10,11=10,20;20,21=21
6928

---

[H:6][C@:3]1([C@:4]([O:5]1)([H:7])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:1])[C:2]([H:11])([H:12])[H:13]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('16\tsigma\t9\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)CCC[O-:10]>>C[C@H]([C@H:20]1CCC[O:10]1)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C[C@H:20]1[C@H]([O:21]1)C)C[O-]>>[H][C@@:20]([H:10])(C[CH+:11]C[O-])[C@@H](C)[O-:21] 10,11=10,20;20,21=21
6928

---

[H-:5].[H:11][C@:10]1([C@:8]([O:12]1)([H:9])[C:7]([H:20])([H:21])[C:6]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1]([H:14])([H:15])[O:2][H:3])[C:13]([H:22])([H:23])[H:24]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('6\tsigma\t4\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC[C@H]1[C@H](O1)C>>[H:10][H:20].C[C@@H]1[C@@H](O1)CCCC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H-].[H:20][O:21]C[CH2:11][CH2:10]C[C@H]1[C@H](O1)C>>[H-].[H:20][CH2:10]C[C@H]1[C@H](O1)C.[CH2+:11]C[O-:21] 10,11=10,20;20,21=21
6931

---

[H-:5].[H:11][C@:10]1([C@:8]([O:12]1)([H:9])[C:7]([H:20])([H:21])[C:6]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1]([H:14])([H:15])[O:2][H:3])[C:13]([H:22])([H:23])[H:24]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('8\tsigma\t10\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC[C@H]1[C@H](O1)C>>[H:10][H:20].C[C@@H]1[C@@H](O1)CCCC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H-].[H:20][O:21]CCCC[C@H:10]1[C@H:11](O1)C>>[H-].[H][C@:10]([H:20])(CCCC[O-:21])O[C@H+:11]C 10,11=10,20;20,21=21
6931

---

[H-:5].[H:11][C@:10]1([C@:8]([O:12]1)([H:9])[C:7]([H:20])([H:21])[C:6]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1]([H:14])([H:15])[O:2][H:3])[C:13]([H:22])([H:23])[H:24]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('18\tsigma\t6\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC[C@H]1[C@H](O1)C>>[H:10][H:20].C[C@@H]1[C@@H](O1)CCCC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H-].[H:10][CH:11](CC[O:21][H:20])C[C@H]1[C@H](O1)C>>[H-].[H:10][H:20].C[C@@H]1[C@@H](O1)C[CH+:11]CC[O-:21] 10,11=10,20;20,21=21
6931

---

[H:6][C@:3]1([C@:4]([O:5]1)([H:7])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:1])[C:2]([H:12])([H:13])[H:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '21\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)CCCC[O-:10]>>C[C@H]([C@H:20]1CCCC[O:10]1)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH2:23]C[C@H]1[C@H](O1)C)[O-:10]>>[H:20][O:10][CH:21]=[CH2:22].C[C@@H]1[C@@H](O1)C[CH2-:23] 10=20;20,21=21,22;22,23=23
6933

---

[H:6][C@:3]1([C@:4]([O:5]1)([H:7])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:1])[C:2]([H:12])([H:13])[H:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)CCCC[O-:10]>>C[C@H]([C@H:20]1CCCC[O:10]1)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@H]1[C@@H](O1)CC[CH2:21][CH2:20][O-:10]>>C[C@@H]1[C@@H](O1)CC[CH2-:21].[CH2:20]=[O:10] 10=20;20,21=21
6933

---

[H:6][C@:3]1([C@:4]([O:5]1)([H:7])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:1])[C:2]([H:12])([H:13])[H:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t12\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)CCCC[O-:10]>>C[C@H]([C@H:20]1CCCC[O:10]1)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10][C@@H]1[C@@H:20]([O:21]1)CCCC[O-]>>[H+:11].[CH2:10]1[C@@H:20]([C@@H]1[O-:21])CCCC[O-] 10,11=10,20;20,21=21
6933

---

[H:6][C@:3]1([C@:4]([O:5]1)([H:7])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:1])[C:2]([H:12])([H:13])[H:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsigma\t15\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O C[C@@H]1[C@@H:20]([O:21]1)CCCC[O-:10]>>C[C@H]([C@H:20]1CCCC[O:10]1)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](CCC[O-])[C@H:20]1[C@H]([O:21]1)C>>[H+:11].C[C@H]([C@H:20]=[CH:10]CCC[O-])[O-:21] 10,11=10,20;20,21=21
6933

---

[H-:5].[H:12][c:7]1[c:8]([c:9]([c:1]([c:4]([c:6]1[H:11])[H:10])[O:2][H:3])[H:14])[H:13]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '2\tsigma\t3\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]c1ccccc1>>[H:10][H:20].c1ccc(cc1)[O-:21] 10=20;20,21=21
n_H > σ^*_O-H [H-:10].[H:21][O:20]c1ccccc1>>[H-:21].[H:10][O:20]c1ccccc1 10=20;20,21=21
6936

---

[H-:5].[H:10003][C:10002]#[C:10001][C:10004]([H:10006])([H:10007])[H:10008].[H:3][C:2]#[C:1][C:4]([H:6])([H:7])[H:8]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('10003\tsigma\t10002\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-C [H-:10].[H:20][C:21]#CC.CC#C>>[H:10][H:20].CC#C.CC#[C-:21] 10=20;20,21=21
σ_H-C > σ^*_H-C [H-].[H:10][C:11]#CC.[H:20][C:21]#CC>>[H-].[H:10][H:20].CC#[C-:21].CC#[C+:11] 10,11=10,20;20,21=21
6939

---

[H:7][C:2]([H:8])([H:9])[C@@:3]([H:6])([C:4]([H:10])([H:11])[Br:5])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t6\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C[C@@H]([CH2:20][Br:21])[O-:10]>>C[C@H]1[CH2:20][O:10]1.[Br-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Br [H:11][C@:10](C)([CH2:20][Br:21])[O-]>>[H+:11].C[C@@:10](=[CH2:20])[O-].[Br-:21] 10,11=10,20;20,21=21
6944

---

[H:10007][C:10002]([H:10008])([H:10009])[C@@:10003]([H:10006])([C:10004]([H:10010])([H:10011])[Br:10005])[O-:10001].[H:7][C:2]([H:8])([H:9])[C@@:3]([H:6])([C:4]([H:10])([H:11])[Br:5])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C[C@@H](CBr)[O-].C[C@@H]([CH2:20][Br:21])[O-:10]>>C[C@H]1[CH2:20][O:10]1.C[C@@H](CBr)[O-].[Br-:21] 10=20;20,21=21
n_Br > σ^*_C-Br C[C@@H](C[Br:10])[O-].C[C@@H]([CH2:20][Br:21])[O-]>>C[C@@H](C[Br+:10][CH2:20][C@H](C)[O-])[O-].[Br-:21] 10=20;20,21=21
6946

---

[H-:5].[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '7\tsigma\t6\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]C(=O)C>>[H:10][H:20].CC(=O)[O-:21] 10=20;20,21=21
n_H > σ^*_H-C [H-:10].[H:20][CH2:21]C(=O)O>>[H:10][H:20].[CH2-:21]C(=O)O 10=20;20,21=21
6947

---

[H-:5].[H:15][c:8]1[c:9]([c:10]([c:11]2[c:6]([c:7]1[H:14])[C:1](=[O:2])[N:3]([C:12]2=[O:13])[H:4])[H:17])[H:16]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('5\ts\tNone\t2', '16\tsigma\t9\t2; 8\tpi\t7\t2')
n_H > σ^*_H-N [H-:10].[H:20][N:21]1C(=O)c2ccccc2C1=O>>[H:10][H:20].c1ccc2c(c1)C(=O)[N-:21]C2=O 10=20;20,21=21
n_H > σ^*_H-C > π^*_C:C [H-:10].[H:20][c:21]1[cH:22][cH:23]c2c(c1)C(=O)NC2=O>>[H:10][H:20].[cH-:23]1[cH:22][c:21]cc2c1C(=O)NC2=O 10=20;20,21=21,22;22,23=23
6951

---

[H-:5].[H:15][c:8]1[c:9]([c:10]([c:11]2[c:6]([c:7]1[H:14])[C:1](=[O:2])[N:3]([C:12]2=[O:13])[H:4])[H:17])[H:16]
('5\ts\tNone\t2', '4\tsigma\t3\t2') ('6\tsigma\t1\t2', '4\tsigma\t3\t2')
n_H > σ^*_H-N [H-:10].[H:20][N:21]1C(=O)c2ccccc2C1=O>>[H:10][H:20].c1ccc2c(c1)C(=O)[N-:21]C2=O 10=20;20,21=21
σ_C-C > σ^*_H-N [H-].[H:20][N:21]1[C:11](=O)[c:10]2ccccc2C1=O>>[H-].[H:20][c:10]1ccccc1C(=O)[N-:21][C+:11]=O 10,11=10,20;20,21=21
6951

---

[H:10004][C:10001]([H:10005])([O-:10002])[Br:10003].[H:4][C:1]([H:5])([O-:2])[Br:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10004\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Br C([O-])Br.[CH2:20]([O-:10])[Br:21]>>[CH2:20]=[O:10].C([O-])Br.[Br-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Br [H:11][CH:10]([O-])Br.[CH2:20]([O-])[Br:21]>>[H+:11].[CH2:20]([CH:10]([O-])Br)[O-].[Br-:21] 10,11=10,20;20,21=21
6957

---

[H-:5].[H:11][C:4]([H:12])([C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[Br:8])[C:1]([H:9])([H:10])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '3\tsigma\t2\t2; 1\tsigma\t4\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCBr>>[H:10][H:20].C(CCBr)C[O-:21] 10=20;20,21=21
n_H > σ^*_H-O > σ^*_C-C [H-:10].[H:20][O:21][CH2:22][CH2:23]CCBr>>[H:10][H:20].[CH2-:23]CCBr.[CH2:22]=[O:21] 10=20;20,21=21,22;22,23=23
6965

---

[H-:5].[H:11][C:4]([H:12])([C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[Br:8])[C:1]([H:9])([H:10])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '15\tsigma\t7\t2; 6\tsigma\t13\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCBr>>[H:10][H:20].C(CCBr)C[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-H [H-:10].[H:23][CH:22](CCO)[CH:21]([H:20])Br>>[H-:23].[H:10][H:20].C(CO)[CH:22]=[CH:21]Br 10=20;20,21=21,22;22,23=23
6965

---

[H-:5].[H:11][C:4]([H:12])([C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[Br:8])[C:1]([H:9])([H:10])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '8\tsigma\t7\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCBr>>[H:10][H:20].C(CCBr)C[O-:21] 10=20;20,21=21
n_H > σ^*_Br-C [H-:10].C(C[CH2:21][Br:20])CO>>[H:10][Br:20].[CH2-:21]CCCO 10=20;20,21=21
6965

---

[H-:5].[H:11][C:4]([H:12])([C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[Br:8])[C:1]([H:9])([H:10])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '15\tsigma\t7\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCBr>>[H:10][H:20].C(CCBr)C[O-:21] 10=20;20,21=21
n_H > σ^*_H-C [H-:10].[H:20][CH:21](CCCO)Br>>[H:10][H:20].C(C[CH-:21]Br)CO 10=20;20,21=21
6965

---

[H:7][C:2]([H:8])([C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[Br:5])[C:6]([H:13])([H:14])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tsigma\t6\t2; 2\tsigma\t7\t2')
n_O > σ^*_C-Br C(C[CH2:20][Br:21])C[O-:10]>>C1C[CH2:20][O:10]C1.[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22](CCBr)[CH:21]([H:20])[O-:10]>>[H-:23].[H:20][O:10][CH:21]=[CH:22]CCBr 10=20;20,21=21,22;22,23=23
6967

---

[H:7][C:2]([H:8])([C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[Br:5])[C:6]([H:13])([H:14])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t11\t2')
n_O > σ^*_C-Br C(C[CH2:20][Br:21])C[O-:10]>>C1C[CH2:20][O:10]C1.[Br-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CCC[O-:10])Br>>[H-:21].C1C[CH:20]([O:10]C1)Br 10=20;20,21=21
6967

---

[H:7][C:2]([H:8])([C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[Br:5])[C:6]([H:13])([H:14])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t13\t2')
n_O > σ^*_C-Br C(C[CH2:20][Br:21])C[O-:10]>>C1C[CH2:20][O:10]C1.[Br-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CCCBr)[O-:10]>>[H-:21].C(C[CH:20]=[O:10])CBr 10=20;20,21=21
6967

---

[H:7][C:2]([H:8])([C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[Br:5])[C:6]([H:13])([H:14])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '7\tsigma\t2\t2')
n_O > σ^*_C-Br C(C[CH2:20][Br:21])C[O-:10]>>C1C[CH2:20][O:10]C1.[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CCBr)C[O-:10]>>[H:20][O:10]C[CH-:21]CCBr 10=20;20,21=21
6967

---

[H-:5].[H:14][C:6]([H:15])([C:4]([H:12])([H:13])[C:1]([H:10])([H:11])[O:2][H:3])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[Br:9]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '2\tsigma\t1\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCCBr>>[H:10][H:20].C(CC[O-:21])CCBr 10=20;20,21=21
n_H > σ^*_O-C [H-:10].C(C[CH2:21][OH:20])CCBr>>[H:10][OH:20].[CH2-:21]CCCCBr 10=20;20,21=21
6970

---

[H:8][C:2]([H:9])([C:3]([H:10])([H:11])[C:6]([H:12])([H:13])[O-:1])[C:7]([H:14])([H:15])[C:4]([H:16])([H:17])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t10\t2')
n_O > σ^*_C-Br C(CC[O-:10])C[CH2:20][Br:21]>>C1CC[O:10][CH2:20]C1.[Br-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CCCBr)C[O-:10]>>[H-:21].C1[CH:20]([O:10]1)CCCBr 10=20;20,21=21
6972

---

[H:8][C:2]([H:9])([C:3]([H:10])([H:11])[C:6]([H:12])([H:13])[O-:1])[C:7]([H:14])([H:15])[C:4]([H:16])([H:17])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_C-Br C(CC[O-:10])C[CH2:20][Br:21]>>C1CC[O:10][CH2:20]C1.[Br-:21] 10=20;20,21=21
n_O > σ^*_Br-C C(CC[O-:10])C[CH2:21][Br:20]>>[CH2-:21]CCCC[O:10][Br:20] 10=20;20,21=21
6972

---

[H:8][C:2]([H:9])([C:3]([H:10])([H:11])[C:6]([H:12])([H:13])[O-:1])[C:7]([H:14])([H:15])[C:4]([H:16])([H:17])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsigma\t2\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C(CC[O-:10])C[CH2:20][Br:21]>>C1CC[O:10][CH2:20]C1.[Br-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Br [H:10][CH:11](CC[O-])C[CH2:20][Br:21]>>[H:10][CH2:20]C[CH+:11]CC[O-].[Br-:21] 10,11=10,20;20,21=21
6972

---

[H-:5].[H:15][C:6]([H:16])([C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[Br:10])[C:4]([H:13])([H:14])[C:1]([H:11])([H:12])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '13\tsigma\t4\t2; 6\tsigma\t7\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCCCBr>>[H:10][H:20].C(CCCBr)CC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-C [H-:10].[H:20][CH:21]([CH2:22][CH2:23]CCBr)CO>>[H:10][H:20].[CH2-:23]CCBr.[CH2:22]=[CH:21]CO 10=20;20,21=21,22;22,23=23
6975

---

[H-:5].[H:15][C:6]([H:16])([C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[Br:10])[C:4]([H:13])([H:14])[C:1]([H:11])([H:12])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '19\tsigma\t8\t2; 7\tsigma\t17\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCCCBr>>[H:10][H:20].C(CCCBr)CC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-H [H-:10].[H:23][CH:22](CCCO)[CH:21]([H:20])CBr>>[H-:23].[H:10][H:20].C(C[CH:22]=[CH:21]CBr)CO 10=20;20,21=21,22;22,23=23
6975

---

[H-:5].[H:15][C:6]([H:16])([C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[Br:10])[C:4]([H:13])([H:14])[C:1]([H:11])([H:12])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('4\tsigma\t6\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCCCBr>>[H:10][H:20].C(CCCBr)CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H-].[H:20][O:21]C[CH2:10][CH2:11]CCCBr>>[H-].[H:20][CH2:10]C[O-:21].[CH2+:11]CCCBr 10,11=10,20;20,21=21
6975

---

[H-:5].[H:10015][C:10006]([H:10016])([C:10007]([H:10017])([H:10018])[C:10008]([H:10019])([H:10020])[C:10009]([H:10021])([H:10022])[Br:10010])[C:10004]([H:10013])([H:10014])[C:10001]([H:10011])([H:10012])[O:10002][H:10003].[H:15][C:6]([H:16])([C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[Br:10])[C:4]([H:13])([H:14])[C:1]([H:11])([H:12])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('10002\tsigma\t10001\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCCCBr.C(CCCBr)CCO>>[H:10][H:20].C(CCCBr)CCO.C(CCCBr)CC[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H-].[H:20][O:21]CCCCCCBr.C(CCCBr)C[CH2:11][OH:10]>>[H-].[H:20][OH:10].[CH2+:11]CCCCCBr.C(CCCBr)CC[O-:21] 10,11=10,20;20,21=21
6976

---

[H-:5].[H:11][C:6]([H:12])([H:13])[C@@:1]([H:4])([C@@:7]([H:8])([C:9]([H:14])([H:15])[H:16])[Br:10])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '2\tsigma\t1\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@@H](C)[C@@H](C)Br>>[H:10][H:20].C[C@@H]([C@@H](C)Br)[O-:21] 10=20;20,21=21
n_H > σ^*_O-C [H-:10].C[C@@H:21]([C@@H](C)Br)[OH:20]>>[H:10][OH:20].C[C@H-:21][C@@H](C)Br 10=20;20,21=21
6977

---

[H-:5].[H:11][C:6]([H:12])([H:13])[C@@:1]([H:4])([C@@:7]([H:8])([C:9]([H:14])([H:15])[H:16])[Br:10])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('7\tsigma\t10\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@@H](C)[C@@H](C)Br>>[H:10][H:20].C[C@@H]([C@@H](C)Br)[O-:21] 10=20;20,21=21
σ_C-Br > σ^*_H-O [H-].[H:20][O:21][C@@H](C)[C@@H:10](C)[Br:11]>>[H-].[H][C@:10]([H:20])(C)[C@H](C)[O-:21].[Br+:11] 10,11=10,20;20,21=21
6977

---

[H-:5].[H:11][C:6]([H:12])([H:13])[C@@:1]([H:4])([C@@:7]([H:8])([C:9]([H:14])([H:15])[H:16])[Br:10])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('10\tsp3\tNone\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@@H](C)[C@@H](C)Br>>[H:10][H:20].C[C@@H]([C@@H](C)Br)[O-:21] 10=20;20,21=21
n_Br > σ^*_H-O [H-].[H:20][O:21][C@@H](C)[C@@H](C)[Br:10]>>[H-].[H:20][Br+:10][C@H](C)[C@H](C)[O-:21] 10=20;20,21=21
6977

---

[H:9][C:2]([H:10])([H:11])[C@@:3]([H:6])([C@@:4]([H:7])([C:8]([H:12])([H:13])[H:14])[Br:5])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t7\t2')
n_O > σ^*_C-Br C[C@@H]([C@@H:20](C)[Br:21])[O-:10]>>C[C@H]1[C@@H:20]([O:10]1)C.[Br-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20](C)([C@H](C)[O-:10])Br>>[H-:21].C[C@H]1[C@:20]([O:10]1)(C)Br 10=20;20,21=21
6979

---

[H-:5].[H:12][C:6]([H:13])([H:14])[C@@:1]([H:4])([C:7]([H:15])([H:16])[C@@:8]([H:9])([C:10]([H:17])([H:18])[H:19])[Br:11])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '4\tsigma\t1\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@@H](C)C[C@@H](C)Br>>[H:10][H:20].C[C@@H](C[C@@H](C)Br)[O-:21] 10=20;20,21=21
n_H > σ^*_H-C [H-:10].[H:20][C@:21](C)(C[C@@H](C)Br)O>>[H:10][H:20].C[C@H](C[C@-:21](C)O)Br 10=20;20,21=21
6982

---

[H-:5].[H:12][C:6]([H:13])([H:14])[C@@:1]([H:4])([C:7]([H:15])([H:16])[C@@:8]([H:9])([C:10]([H:17])([H:18])[H:19])[Br:11])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('7\tsigma\t8\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@@H](C)C[C@@H](C)Br>>[H:10][H:20].C[C@@H](C[C@@H](C)Br)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H-].[H:20][O:21][C@@H](C)[CH2:10][C@@H:11](C)Br>>[H-].[H:20][CH2:10][C@H](C)[O-:21].C[C@H+:11]Br 10,11=10,20;20,21=21
6982

---

[H-:5].[H:13][C:6]([H:14])([H:15])[C@@:1]([H:4])([C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[C@@:9]([H:10])([C:11]([H:20])([H:21])[H:22])[Br:12])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('1\tsigma\t4\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@@H](C)CC[C@@H](C)Br>>[H:10][H:20].C[C@@H](CC[C@@H](C)Br)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H-].[H:11][C@:10](C)(CC[C@@H](C)Br)[O:21][H:20]>>[H-].[H+:11].[H:20][C@:10](C)(CC[C@@H](C)Br)[O-:21] 10,11=10,20;20,21=21
6984

---

[H-:5].[H:13][C:6]([H:14])([H:15])[C@@:1]([H:4])([C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[C@@:9]([H:10])([C:11]([H:20])([H:21])[H:22])[Br:12])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('8\tsigma\t7\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@@H](C)CC[C@@H](C)Br>>[H:10][H:20].C[C@@H](CC[C@@H](C)Br)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H-].[H:20][O:21][C@@H](C)[CH2:11][CH2:10][C@@H](C)Br>>[H-].[H:20][CH2:10][C@@H](C)Br.C[C@@H]([CH2+:11])[O-:21] 10,11=10,20;20,21=21
6984

---

[H:11][C:2]([H:12])([H:13])[C@@:3]([H:6])([C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@@:4]([H:9])([C:10]([H:18])([H:19])[H:20])[Br:5])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t4\t2')
n_O > σ^*_C-Br C[C@@H](CC[C@@H:20](C)[Br:21])[O-:10]>>C[C@H]1CC[C@@H:20]([O:10]1)C.[Br-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@H](CC[C@@H:21]([CH3:20])Br)[O-:10]>>C[C@@H](CC[C@H-:21]Br)[O:10][CH3:20] 10=20;20,21=21
6986

---

[H:11][C:2]([H:12])([H:13])[C@@:3]([H:6])([C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@@:4]([H:9])([C:10]([H:18])([H:19])[H:20])[Br:5])[O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t3\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C[C@@H](CC[C@@H:20](C)[Br:21])[O-:10]>>C[C@H]1CC[C@@H:20]([O:10]1)C.[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Br [CH3:10][C@@H:11](CC[C@@H:20](C)[Br:21])[O-]>>[CH3:10][C@@H:20](C)CC[C@H+:11][O-].[Br-:21] 10,11=10,20;20,21=21
6986

---

[H-:5].[H:23][C:11]([H:24])([H:25])[C@@:9]([H:10])([C:8]([H:21])([H:22])[C:7]([H:19])([H:20])[C@:1]([H:4])([C:6]([H:16])([H:17])[H:18])[O:2][H:3])[C@@:12]([H:13])([C:14]([H:26])([H:27])[H:28])[Br:15]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '10\tsigma\t9\t2; 8\tsigma\t7\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@@H](C)CC[C@H](C)[C@@H](C)Br>>[H:10][H:20].C[C@@H](CC[C@H](C)[O-:21])[C@@H](C)Br 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-C [H-:10].[H:20][C@:21](C)([CH2:22][CH2:23][C@H](C)O)[C@@H](C)Br>>[H:10][H:20].C[C@@H]([CH2-:23])O.C[C@H]([C@:21](=[CH2:22])C)Br 10=20;20,21=21,22;22,23=23
6989

---

[H-:5].[H:23][C:11]([H:24])([H:25])[C@@:9]([H:10])([C:8]([H:21])([H:22])[C:7]([H:19])([H:20])[C@:1]([H:4])([C:6]([H:16])([H:17])[H:18])[O:2][H:3])[C@@:12]([H:13])([C:14]([H:26])([H:27])[H:28])[Br:15]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '23\tsigma\t11\t2; 9\tsigma\t8\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@@H](C)CC[C@H](C)[C@@H](C)Br>>[H:10][H:20].C[C@@H](CC[C@H](C)[O-:21])[C@@H](C)Br 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-C [H-:10].[H:20][CH2:21][C@@H:22]([CH2:23]C[C@H](C)O)[C@@H](C)Br>>[H:10][H:20].C[C@@H](C[CH2-:23])O.C[C@H]([C@@H:22]=[CH2:21])Br 10=20;20,21=21,22;22,23=23
6989

---

[H-:5].[H:23][C:11]([H:24])([H:25])[C@@:9]([H:10])([C:8]([H:21])([H:22])[C:7]([H:19])([H:20])[C@:1]([H:4])([C:6]([H:16])([H:17])[H:18])[O:2][H:3])[C@@:12]([H:13])([C:14]([H:26])([H:27])[H:28])[Br:15]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '26\tsigma\t14\t2; 12\tsigma\t15\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@@H](C)CC[C@H](C)[C@@H](C)Br>>[H:10][H:20].C[C@@H](CC[C@H](C)[O-:21])[C@@H](C)Br 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-Br [H-:10].[H:20][CH2:21][C@H:22]([C@@H](C)CC[C@H](C)O)[Br:23]>>[H:10][H:20].C[C@@H](CC[C@H](C)O)[C@H:22]=[CH2:21].[Br-:23] 10=20;20,21=21,22;22,23=23
6989

---

[H-:5].[H:23][C:11]([H:24])([H:25])[C@@:9]([H:10])([C:8]([H:21])([H:22])[C:7]([H:19])([H:20])[C@:1]([H:4])([C:6]([H:16])([H:17])[H:18])[O:2][H:3])[C@@:12]([H:13])([C:14]([H:26])([H:27])[H:28])[Br:15]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('12\tsigma\t15\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@@H](C)CC[C@H](C)[C@@H](C)Br>>[H:10][H:20].C[C@@H](CC[C@H](C)[O-:21])[C@@H](C)Br 10=20;20,21=21
σ_C-Br > σ^*_H-O [H-].[H:20][O:21][C@@H](C)CC[C@H](C)[C@@H:10](C)[Br:11]>>[H-].[H][C@:10]([H:20])(C)[C@@H](C)CC[C@H](C)[O-:21].[Br+:11] 10,11=10,20;20,21=21
6989

---

[H:14][C:2]([H:15])([H:16])[C@@:3]([H:6])([C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[C@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O-:1])[C@@:4]([H:12])([C:13]([H:24])([H:25])[H:26])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t13\t2')
n_O > σ^*_C-Br C[C@@H](CC[C@H](C)[O-:10])[C@@H:20](C)[Br:21]>>C[C@H]1CC[C@@H]([O:10][C@H:20]1C)C.[Br-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@H](CC[C@H](C)[O-:10])[C@@H:20]([CH3:21])Br>>[CH3-:21].C[C@H]1CC[C@@H]([O:10][C@@H:20]1Br)C 10=20;20,21=21
6991

---

[H:14][C:2]([H:15])([H:16])[C@@:3]([H:6])([C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[C@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O-:1])[C@@:4]([H:12])([C:13]([H:24])([H:25])[H:26])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t3\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C[C@@H](CC[C@H](C)[O-:10])[C@@H:20](C)[Br:21]>>C[C@H]1CC[C@@H]([O:10][C@H:20]1C)C.[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Br [CH3:10][C@@H:11](CC[C@H](C)[O-])[C@@H:20](C)[Br:21]>>[CH3:10][C@@H:20](C)[C@@H+:11]CC[C@H](C)[O-].[Br-:21] 10,11=10,20;20,21=21
6991

---

[H:14][C:2]([H:15])([H:16])[C@@:3]([H:6])([C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[C@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O-:1])[C@@:4]([H:12])([C:13]([H:24])([H:25])[H:26])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsigma\t7\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C[C@@H](CC[C@H](C)[O-:10])[C@@H:20](C)[Br:21]>>C[C@H]1CC[C@@H]([O:10][C@H:20]1C)C.[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Br C[C@@H]([CH2:11][CH2:10][C@H](C)[O-])[C@@H:20](C)[Br:21]>>C[C@@H]([CH2+:11])[C@H:20](C)[CH2:10][C@H](C)[O-].[Br-:21] 10,11=10,20;20,21=21
6991

---

[H:14][C:2]([H:15])([H:16])[C@@:3]([H:6])([C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[C@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O-:1])[C@@:4]([H:12])([C:13]([H:24])([H:25])[H:26])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('9\tsigma\t11\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C[C@@H](CC[C@H](C)[O-:10])[C@@H:20](C)[Br:21]>>C[C@H]1CC[C@@H]([O:10][C@H:20]1C)C.[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Br C[C@@H](CC[C@H:10]([CH3:11])[O-])[C@@H:20](C)[Br:21]>>[CH3+:11].C[C@H]1CC[C@@H:10]([C@H:20]1C)[O-].[Br-:21] 10,11=10,20;20,21=21
6991

---

[H:10014][C:10002]([H:10015])([H:10016])[C@@:10003]([H:10006])([C:10007]([H:10017])([H:10018])[C:10008]([H:10019])([H:10020])[C@:10009]([H:10010])([C:10011]([H:10021])([H:10022])[H:10023])[O-:10001])[C@@:10004]([H:10012])([C:10013]([H:10024])([H:10025])[H:10026])[Br:10005].[H:14][C:2]([H:15])([H:16])[C@@:3]([H:6])([C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[C@:9]([H:10])([C:11]([H:21])([H:22])[H:23])[O-:1])[C@@:4]([H:12])([C:13]([H:24])([H:25])[H:26])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10013\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C[C@@H](CC[C@H](C)[O-])[C@@H](C)Br.C[C@@H](CC[C@H](C)[O-:10])[C@@H:20](C)[Br:21]>>C[C@H]1CC[C@@H]([O:10][C@H:20]1C)C.C[C@@H](CC[C@H](C)[O-])[C@@H](C)Br.[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Br C[C@@H](CC[C@H](C)[O-])[C@@H:10]([CH3:11])Br.C[C@@H](CC[C@H](C)[O-])[C@@H:20](C)[Br:21]>>[CH3+:11].C[C@@H](CC[C@H](C)[O-])[C@H:20](C)[C@@H:10]([C@@H](C)CC[C@H](C)[O-])Br.[Br-:21] 10,11=10,20;20,21=21
6993

---

[H-:5].[H:26][C:12]([H:27])([H:28])[C@@:10]([H:11])([C:9]([H:24])([H:25])[C:8]([H:22])([H:23])[C:7]([H:20])([H:21])[C@:1]([H:4])([C:6]([H:17])([H:18])[H:19])[O:2][H:3])[C@@:13]([H:14])([C:15]([H:29])([H:30])[H:31])[Br:16]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '17\tsigma\t6\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@@H](C)CCC[C@H](C)[C@@H](C)Br>>[H:10][H:20].C[C@@H](CCC[C@H](C)[O-:21])[C@@H](C)Br 10=20;20,21=21
n_H > σ^*_H-C [H-:10].[H:20][CH2:21][C@@H](CCC[C@H](C)[C@@H](C)Br)O>>[H:10][H:20].C[C@@H](CCC[C@H]([CH2-:21])O)[C@@H](C)Br 10=20;20,21=21
6994

---

[H-:5].[H:26][C:12]([H:27])([H:28])[C@@:10]([H:11])([C:9]([H:24])([H:25])[C:8]([H:22])([H:23])[C:7]([H:20])([H:21])[C@:1]([H:4])([C:6]([H:17])([H:18])[H:19])[O:2][H:3])[C@@:13]([H:14])([C:15]([H:29])([H:30])[H:31])[Br:16]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '20\tsigma\t7\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@@H](C)CCC[C@H](C)[C@@H](C)Br>>[H:10][H:20].C[C@@H](CCC[C@H](C)[O-:21])[C@@H](C)Br 10=20;20,21=21
n_H > σ^*_H-C [H-:10].[H:20][CH:21](CC[C@H](C)[C@@H](C)Br)[C@H](C)O>>[H:10][H:20].C[C@@H](CC[CH-:21][C@H](C)O)[C@@H](C)Br 10=20;20,21=21
6994

---

[H-:5].[H:26][C:12]([H:27])([H:28])[C@@:10]([H:11])([C:9]([H:24])([H:25])[C:8]([H:22])([H:23])[C:7]([H:20])([H:21])[C@:1]([H:4])([C:6]([H:17])([H:18])[H:19])[O:2][H:3])[C@@:13]([H:14])([C:15]([H:29])([H:30])[H:31])[Br:16]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('1\tsigma\t6\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@@H](C)CCC[C@H](C)[C@@H](C)Br>>[H:10][H:20].C[C@@H](CCC[C@H](C)[O-:21])[C@@H](C)Br 10=20;20,21=21
σ_C-C > σ^*_H-O [H-].[H:20][O:21][C@@H:10]([CH3:11])CCC[C@H](C)[C@@H](C)Br>>[H-].[H][C@:10]([H:20])(CCC[C@H](C)[C@@H](C)Br)[O-:21].[CH3+:11] 10,11=10,20;20,21=21
6994

---

[H-:5].[H:26][C:12]([H:27])([H:28])[C@@:10]([H:11])([C:9]([H:24])([H:25])[C:8]([H:22])([H:23])[C:7]([H:20])([H:21])[C@:1]([H:4])([C:6]([H:17])([H:18])[H:19])[O:2][H:3])[C@@:13]([H:14])([C:15]([H:29])([H:30])[H:31])[Br:16]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('6\tsigma\t1\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21][C@@H](C)CCC[C@H](C)[C@@H](C)Br>>[H:10][H:20].C[C@@H](CCC[C@H](C)[O-:21])[C@@H](C)Br 10=20;20,21=21
σ_C-C > σ^*_H-O [H-].[H:20][O:21][C@@H:11]([CH3:10])CCC[C@H](C)[C@@H](C)Br>>[H-].[H:20][CH3:10].C[C@@H](CCC[C@@H+:11][O-:21])[C@@H](C)Br 10,11=10,20;20,21=21
6994

---

[H:8][C:4]([H:9])([H:10])[C:5](=[O:6])[O:3][C:1](=[O:7])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C:20](=O)[O-:10]>>CC(=O)[O-:21].[C:20](=O)=[O:10] 10=20;20,21=21
n_O > σ^*_C-O CC(=[O:10])[O:21][C:20](=O)[O-]>>CC(=[O+:10][C:20](=O)[O-])[O-:21] 10=20;20,21=21
6998

---

[H-:5].[H:13][C:10]([H:14])([H:15])[C:8](=[O:9])[O:7][C:4](=[O:6])[C:1]([H:11])([H:12])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('4\tsigma\t7\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CC(=O)OC(=O)C>>[H:10][H:20].CC(=O)OC(=O)C[O-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H-].[H:20][O:21]C[C:10](=O)[O:11]C(=O)C>>[H-].[H:20][C:10](=O)C[O-:21].CC(=O)[O+:11] 10,11=10,20;20,21=21
7001

---

[H:9][C:3]([H:10])([H:11])[C:1](=[O:2])[O:4][C:6](=[O:7])[C:8]([H:12])([H:13])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)C[O-:10]>>C[C:20]1([O:10]CC(=O)O1)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C:21](=O)OC(=O)C[O-:10]>>[CH3:20][O:10]CC(=O)O[C-:21]=O 10=20;20,21=21
7003

---

[H:9][C:3]([H:10])([H:11])[C:1](=[O:2])[O:4][C:6](=[O:7])[C:8]([H:12])([H:13])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t9\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)C[O-:10]>>C[C:20]1([O:10]CC(=O)O1)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])OC(=O)C[O-:10]>>[H-:23].[CH2:22]=[C:21]1OC(=O)C[O:10][O:20]1 10=20;20,21=21,22;22,23=23
7003

---

[H:9][C:3]([H:10])([H:11])[C:1](=[O:2])[O:4][C:6](=[O:7])[C:8]([H:12])([H:13])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t3\t2; 1\tsigma\t4\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)C[O-:10]>>C[C:20]1([O:10]CC(=O)O1)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=O)[O:23]C(=O)C[O-:10]>>[H:20][O:10]CC(=O)[O-:23].[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
7003

---

[H:9][C:3]([H:10])([H:11])[C:1](=[O:2])[O:4][C:6](=[O:7])[C:8]([H:12])([H:13])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t6\t2; 4\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)C[O-:10]>>C[C:20]1([O:10]CC(=O)O1)[O-:21] 10=20;20,21=21
n_O > π_O=C > π^*_C=O C[C:20](=[O:21])[O:12][C:11](=[O:10])C[O-]>>C[C:20]1([O:10][C:11](=[O+:12]1)C[O-])[O-:21] 10,11=10,20;12=11;20,21=21
7003

---

[H:12][C:6]1([C:7](=[O:8])[O:3][C@:1]([O:5]1)([C:4]([H:9])([H:10])[H:11])[O-:2])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > σ^*_C-O C[C@:20]1(OCC(=O)[O:21]1)[O-:10]>>C[C@@:20](=[O:10])OCC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-C C[C@]1([O:20][CH2:21]C(=O)O1)[O-:10]>>C[C@@]1([O:20][O:10]1)OC(=O)[CH2-:21] 10=20;20,21=21
7006

---

[H:12][C:6]1([C:7](=[O:8])[O:3][C@:1]([O:5]1)([C:4]([H:9])([H:10])[H:11])[O-:2])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@:20]1(OCC(=O)[O:21]1)[O-:10]>>C[C@@:20](=[O:10])OCC(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10]1C(=O)[O:21][C@:20](O1)(C)[O-]>>[H+:11].C[C@:20]1([CH:10](O1)C(=O)[O-:21])[O-] 10,11=10,20;20,21=21
7006

---

[H:10012][C:10006]1([C:10007](=[O:10008])[O:10003][C@:10001]([O:10005]1)([C:10004]([H:10009])([H:10010])[H:10011])[O-:10002])[H:10013].[H:12][C:6]1([C:7](=[O:8])[O:3][C@:1]([O:5]1)([C:4]([H:9])([H:10])[H:11])[O-:2])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10008\tpi\t10007\t2; 10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@]1(OCC(=O)O1)[O-].C[C@:20]1(OCC(=O)[O:21]1)[O-:10]>>C[C@@:20](=[O:10])OCC(=O)[O-:21].C[C@]1(OCC(=O)O1)[O-] 10=20;20,21=21
n_O > π_O=C > σ^*_C-O C[C@]1(OC[C:11](=[O:10])[O:12]1)[O-].C[C@:20]1(OCC(=O)[O:21]1)[O-]>>C[C@]1(OC[C:11](=[O+:12]1)[O:10][C@@:20](C)([O-])OCC(=O)[O-:21])[O-] 10,11=10,20;12=11;20,21=21
7008

---

[H:12][C:6]1([C:7](=[O:8])[O:3][C@@:1]([O:5]1)([C:4]([H:9])([H:10])[H:11])[O-:2])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t1\t2')
n_O > σ^*_C-O C[C@@:20]1(OCC(=O)[O:21]1)[O-:10]>>C[C@:20](=[O:10])OCC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C@@:21]1(OCC(=O)O1)[O-:10]>>[CH3:20][O:10][C@@-:21]1OCC(=O)O1 10=20;20,21=21
7009

---

[H:12][C:6]1([C:7](=[O:8])[O:3][C@@:1]([O:5]1)([C:4]([H:9])([H:10])[H:11])[O-:2])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_C-O C[C@@:20]1(OCC(=O)[O:21]1)[O-:10]>>C[C@:20](=[O:10])OCC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@]1(O[CH2:20][C:21](=O)O1)[O-:10]>>C[C@]1(O[CH2:20][O:10]1)O[C-:21]=O 10=20;20,21=21
7009

---

[H:10012][C:10006]1([C:10007](=[O:10008])[O:10003][C@@:10001]([O:10005]1)([C:10004]([H:10009])([H:10010])[H:10011])[O-:10002])[H:10013].[H:12][C:6]1([C:7](=[O:8])[O:3][C@@:1]([O:5]1)([C:4]([H:9])([H:10])[H:11])[O-:2])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@]1(OCC(=O)O1)[O-].C[C@@:20]1(OCC(=O)[O:21]1)[O-:10]>>C[C@:20](=[O:10])OCC(=O)[O-:21].C[C@@]1(OCC(=O)O1)[O-] 10=20;20,21=21
σ_O-C > σ^*_C-O C[C@@:11]1(OCC(=O)[O:10]1)[O-].C[C@@:20]1(OCC(=O)[O:21]1)[O-]>>C[C@@+:11]([O-])OCC(=O)[O:10][C@:20](C)([O-])OCC(=O)[O-:21] 10,11=10,20;20,21=21
7011

---

[H-:5].[H:16][C:11]([H:17])([H:18])[C:9](=[O:10])[O:8][C:6](=[O:7])[C:4]([H:14])([H:15])[C:1]([H:12])([H:13])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '9\tsigma\t8\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCC(=O)OC(=O)C>>[H:10][H:20].CC(=O)OC(=O)CC[O-:21] 10=20;20,21=21
n_H > σ^*_C-O [H-:10].C[C:20](=O)[O:21]C(=O)CCO>>[H:10][C:20](=O)C.C(CO)C(=O)[O-:21] 10=20;20,21=21
7012

---

[H-:5].[H:16][C:11]([H:17])([H:18])[C:9](=[O:10])[O:8][C:6](=[O:7])[C:4]([H:14])([H:15])[C:1]([H:12])([H:13])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '12\tsigma\t1\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCC(=O)OC(=O)C>>[H:10][H:20].CC(=O)OC(=O)CC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C [H-:10].[H:20][CH:21](CC(=O)OC(=O)C)O>>[H:10][H:20].CC(=O)OC(=O)C[CH-:21]O 10=20;20,21=21
7012

---

[H-:5].[H:16][C:11]([H:17])([H:18])[C:9](=[O:10])[O:8][C:6](=[O:7])[C:4]([H:14])([H:15])[C:1]([H:12])([H:13])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('4\tsigma\t1\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCC(=O)OC(=O)C>>[H:10][H:20].CC(=O)OC(=O)CC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H-].[H:20][O:21][CH2:11][CH2:10]C(=O)OC(=O)C>>[H-].[H:20][CH2:10]C(=O)OC(=O)C.[CH2+:11][O-:21] 10,11=10,20;20,21=21
7012

---

[H:10][C:3]([H:11])([H:12])[C:1](=[O:2])[O:4][C:6](=[O:7])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t10\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)CC[O-:10]>>C[C:20]1([O:10]CCC(=O)O1)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])OC(=O)CC[O-:10]>>[H-:23].[CH2:22]=[C:21]1OC(=O)CC[O:10][O:20]1 10=20;20,21=21,22;22,23=23
7014

---

[H:10][C:3]([H:11])([H:12])[C:1](=[O:2])[O:4][C:6](=[O:7])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t9\t2; 8\tsigma\t13\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)CC[O-:10]>>C[C:20]1([O:10]CCC(=O)O1)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]([CH:21]([H:20])[O-:10])C(=O)OC(=O)C>>[H-:23].[H:20][O:10][CH:21]=[CH:22]C(=O)OC(=O)C 10=20;20,21=21,22;22,23=23
7014

---

[H:10][C:3]([H:11])([H:12])[C:1](=[O:2])[O:4][C:6](=[O:7])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t9\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)CC[O-:10]>>C[C:20]1([O:10]CCC(=O)O1)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CC(=O)OC(=O)C)[O-:10]>>[H:20][O:10][CH-:21]CC(=O)OC(=O)C 10=20;20,21=21
7014

---

[H:10][C:3]([H:11])([H:12])[C:1](=[O:2])[O:4][C:6](=[O:7])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsigma\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)CC[O-:10]>>C[C:20]1([O:10]CCC(=O)O1)[O-:21] 10=20;20,21=21
σ_O-C > π^*_C=O C[C:20](=[O:21])OC(=O)C[CH2:11][O-:10]>>C[C:20]([O-:21])([O-:10])OC(=O)C[CH2+:11] 10,11=10,20;20,21=21
7014

---

[H:10010][C:10003]([H:10011])([H:10012])[C:10001](=[O:10002])[O:10004][C:10006](=[O:10007])[C:10008]([H:10013])([H:10014])[C:10009]([H:10015])([H:10016])[O-:10005].[H:10][C:3]([H:11])([H:12])[C:1](=[O:2])[O:4][C:6](=[O:7])[C:8]([H:13])([H:14])[C:9]([H:15])([H:16])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)OC(=O)CC[O-].C[C:20](=[O:21])OC(=O)CC[O-:10]>>CC(=O)OC(=O)CC[O-].C[C:20]1([O:10]CCC(=O)O1)[O-:21] 10=20;20,21=21
π_O=C > π^*_C=O C[C:11](=[O:10])OC(=O)CC[O-].C[C:20](=[O:21])OC(=O)CC[O-]>>C[C+:11](OC(=O)CC[O-])[O:10][C:20](C)([O-:21])OC(=O)CC[O-] 10,11=10,20;20,21=21
7016

---

[H:15][C:7]1([C:8](=[O:9])[O:3][C@:1]([O:5][C:6]1([H:13])[H:14])([C:4]([H:10])([H:11])[H:12])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t6\t2; 5\tsigma\t1\t2')
n_O > σ^*_C-O C[C@:20]1(OCCC(=O)[O:21]1)[O-:10]>>C[C@@:20](=[O:10])OCCC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH:21]1CC(=O)O[C@:23]([O:22]1)(C)[O-:10]>>[H:20][O:10][C@@-:23](C)OC(=O)C[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
7017

---

[H:15][C:7]1([C:8](=[O:9])[O:3][C@:1]([O:5][C:6]1([H:13])[H:14])([C:4]([H:10])([H:11])[H:12])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > σ^*_C-O C[C@:20]1(OCCC(=O)[O:21]1)[O-:10]>>C[C@@:20](=[O:10])OCCC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-C C[C@]1([O:20][CH2:21]CC(=O)O1)[O-:10]>>C[C@@]1([O:20][O:10]1)OC(=O)C[CH2-:21] 10=20;20,21=21
7017

---

[H:15][C:7]1([C:8](=[O:9])[O:3][C@:1]([O:5][C:6]1([H:13])[H:14])([C:4]([H:10])([H:11])[H:12])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t7\t2; 8\tsigma\t3\t2')
n_O > σ^*_C-O C[C@:20]1(OCCC(=O)[O:21]1)[O-:10]>>C[C@@:20](=[O:10])OCCC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CO[C@@]([O:23][C:22]1=O)(C)[O-:10]>>[H:20][O:10][C@@](C)([O-:23])OC[CH:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
7017

---

[H:15][C:7]1([C:8](=[O:9])[O:3][C@:1]([O:5][C:6]1([H:13])[H:14])([C:4]([H:10])([H:11])[H:12])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@:20]1(OCCC(=O)[O:21]1)[O-:10]>>C[C@@:20](=[O:10])OCCC(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C[C@:20]1([O:10][CH2:11]CC(=O)[O:21]1)[O-]>>C[C@@:20](=[O:10])[O-].[CH2+:11]CC(=O)[O-:21] 10,11=10,20;20,21=21
7017

---

[H:15][C:7]1([C:8](=[O:9])[O:3][C@@:1]([O:5][C:6]1([H:13])[H:14])([C:4]([H:10])([H:11])[H:12])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > σ^*_C-O C[C@@:20]1(OCCC(=O)[O:21]1)[O-:10]>>C[C@:20](=[O:10])OCCC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@]1(OC[CH2:21][C:20](=O)O1)[O-:10]>>C[C@@]1(O[C:20](=O)[O:10]1)OC[CH2-:21] 10=20;20,21=21
7020

---

[H:15][C:7]1([C:8](=[O:9])[O:3][C@@:1]([O:5][C:6]1([H:13])[H:14])([C:4]([H:10])([H:11])[H:12])[O-:2])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@:20]1(OCCC(=O)[O:21]1)[O-:10]>>C[C@:20](=[O:10])OCCC(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10][C@@:20]1(OCCC(=O)[O:21]1)[O-]>>[H+:11].[CH2:10]=[C@@:20]([O-])OCCC(=O)[O-:21] 10,11=10,20;20,21=21
7020

---

[H-:5].[H:19][C:12]([H:20])([H:21])[C:10](=[O:11])[O:9][C:7](=[O:8])[C:6]([H:17])([H:18])[C:4]([H:15])([H:16])[C:1]([H:13])([H:14])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '13\tsigma\t1\t2; 2\tsigma\t3\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC(=O)OC(=O)C>>[H:10][H:20].CC(=O)OC(=O)CCC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_O-H [H-:10].[H:20][CH:21](CCC(=O)OC(=O)C)[O:22][H:23]>>[H-:23].[H:10][H:20].CC(=O)OC(=O)CC[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
7023

---

[H-:5].[H:19][C:12]([H:20])([H:21])[C:10](=[O:11])[O:9][C:7](=[O:8])[C:6]([H:17])([H:18])[C:4]([H:15])([H:16])[C:1]([H:13])([H:14])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '1\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC(=O)OC(=O)C>>[H:10][H:20].CC(=O)OC(=O)CCC[O-:21] 10=20;20,21=21
n_H > σ^*_C-O [H-:10].CC(=O)OC(=O)CC[CH2:20][OH:21]>>[H:10][CH2:20]CCC(=O)OC(=O)C.[OH-:21] 10=20;20,21=21
7023

---

[H-:5].[H:19][C:12]([H:20])([H:21])[C:10](=[O:11])[O:9][C:7](=[O:8])[C:6]([H:17])([H:18])[C:4]([H:15])([H:16])[C:1]([H:13])([H:14])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '7\tsigma\t6\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC(=O)OC(=O)C>>[H:10][H:20].CC(=O)OC(=O)CCC[O-:21] 10=20;20,21=21
n_H > σ^*_C-C [H-:10].CC(=O)O[C:20](=O)[CH2:21]CCO>>[H:10][C:20](=O)OC(=O)C.[CH2-:21]CCO 10=20;20,21=21
7023

---

[H-:5].[H:19][C:12]([H:20])([H:21])[C:10](=[O:11])[O:9][C:7](=[O:8])[C:6]([H:17])([H:18])[C:4]([H:15])([H:16])[C:1]([H:13])([H:14])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '8\tpi\t7\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC(=O)OC(=O)C>>[H:10][H:20].CC(=O)OC(=O)CCC[O-:21] 10=20;20,21=21
n_H > π^*_O=C [H-:10].CC(=O)O[C:21](=[O:20])CCCO>>[H:10][O:20][C-:21](CCCO)OC(=O)C 10=20;20,21=21
7023

---

[H-:5].[H:19][C:12]([H:20])([H:21])[C:10](=[O:11])[O:9][C:7](=[O:8])[C:6]([H:17])([H:18])[C:4]([H:15])([H:16])[C:1]([H:13])([H:14])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('1\tsigma\t13\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC(=O)OC(=O)C>>[H:10][H:20].CC(=O)OC(=O)CCC[O-:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H-].[H:11][CH:10](CCC(=O)OC(=O)C)[O:21][H:20]>>[H-].[H+:11].[H:20][CH:10](CCC(=O)OC(=O)C)[O-:21] 10,11=10,20;20,21=21
7023

---

[H-:5].[H:19][C:12]([H:20])([H:21])[C:10](=[O:11])[O:9][C:7](=[O:8])[C:6]([H:17])([H:18])[C:4]([H:15])([H:16])[C:1]([H:13])([H:14])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('7\tsigma\t9\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC(=O)OC(=O)C>>[H:10][H:20].CC(=O)OC(=O)CCC[O-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H-].[H:20][O:21]CCC[C:10](=O)[O:11]C(=O)C>>[H-].[H:20][C:10](=O)CCC[O-:21].CC(=O)[O+:11] 10,11=10,20;20,21=21
7023

---

[H-:5].[H:19][C:12]([H:20])([H:21])[C:10](=[O:11])[O:9][C:7](=[O:8])[C:6]([H:17])([H:18])[C:4]([H:15])([H:16])[C:1]([H:13])([H:14])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('11\tpi\t10\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCC(=O)OC(=O)C>>[H:10][H:20].CC(=O)OC(=O)CCC[O-:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H-].[H:20][O:21]CCCC(=O)O[C:11](=[O:10])C>>[H-].[H:20][O:10][C+:11](C)OC(=O)CCC[O-:21] 10,11=10,20;20,21=21
7023

---

[H:11][C:3]([H:12])([H:13])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t14\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCC[O-:10]>>CC(=O)O[C:20]1(CCC[O:10]1)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CC[O-:10])C(=O)OC(=O)C>>[H-:21].CC(=O)OC(=O)[CH:20]1CC[O:10]1 10=20;20,21=21
7025

---

[H:11][C:3]([H:12])([H:13])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tpi\t4\t2; 3\tsigma\t11\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCC[O-:10]>>CC(=O)O[C:20]1(CCC[O:10]1)[O-:21] 10=20;20,21=21
σ_C-H > π_O=C > π^*_C=O [H:13][CH2:12][C:11](=[O:10])O[C:20](=[O:21])CCC[O-]>>[H+:13].[CH2:12]=[C:11]1[O:10][C:20](O1)(CCC[O-])[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7025

---

[H:11][C:3]([H:12])([H:13])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:14])([H:15])[C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t18\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCC[O-:10]>>CC(=O)O[C:20]1(CCC[O:10]1)[O-:21] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](CC[C:20](=[O:21])OC(=O)C)[O-]>>[H+:11].CC(=O)O[C:20]1(CC[CH:10]1[O-])[O-:21] 10,11=10,20;20,21=21
7025

---

[H:16][C:8]1([C:7]([C@:1]([O:10][C:9]1([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])([H:14])[H:15])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tpi\t6\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20]1(CCCO1)[O-:10]>>CC(=O)[O-:21].C1C[C@:20](=[O:10])OC1 10=20;20,21=21
n_O > π^*_C=O C[C:20](=[O:21])O[C@]1(CCCO1)[O-:10]>>C[C:20]1([O:10][C@]2(O1)CCCO2)[O-:21] 10=20;20,21=21
7028

---

[H:16][C:8]1([C:7]([C@:1]([O:10][C:9]1([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])([H:14])[H:15])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t7\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20]1(CCCO1)[O-:10]>>CC(=O)[O-:21].C1C[C@:20](=[O:10])OC1 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCO[C@@]1([O-:10])OC(=O)C>>[H:20][O:10][C@@]1([CH-:21]CCO1)OC(=O)C 10=20;20,21=21
7028

---

[H:10016][C:10008]1([C:10007]([C@:10001]([O:10010][C:10009]1([H:10018])[H:10019])([O-:10002])[O:10003][C:10005](=[O:10006])[C:10004]([H:10011])([H:10012])[H:10013])([H:10014])[H:10015])[H:10017].[H:16][C:8]1([C:7]([C@:1]([O:10][C:9]1([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])([H:14])[H:15])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)O[C@]1(CCCO1)[O-].CC(=O)[O:21][C@:20]1(CCCO1)[O-:10]>>CC(=O)[O-:21].CC(=O)O[C@]1(CCCO1)[O-].C1C[C@:20](=[O:10])OC1 10=20;20,21=21
n_O > σ^*_C-O CC(=O)[O:10][C@]1(CCCO1)[O-].CC(=O)[O:21][C@:20]1(CCCO1)[O-]>>CC(=O)[O-:21].CC(=O)[O+:10]([C@]1(CCCO1)[O-])[C@@:20]2(CCCO2)[O-] 10=20;20,21=21
7030

---

[H:16][C:8]1([C:7]([C@@:1]([O:10][C:9]1([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])([H:14])[H:15])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tpi\t5\t2; 4\tsigma\t11\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20]1(CCCO1)[O-:10]>>CC(=O)[O-:21].C1C[C@@:20](=[O:10])OC1 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])O[C@@]1(CCCO1)[O-:10]>>[H-:23].[CH2:22]=[C:21]1O[C@@]2(CCCO2)[O:10][O:20]1 10=20;20,21=21,22;22,23=23
7031

---

[H:16][C:8]1([C:7]([C@@:1]([O:10][C:9]1([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])([H:14])[H:15])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t4\t2; 5\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20]1(CCCO1)[O-:10]>>CC(=O)[O-:21].C1C[C@@:20](=[O:10])OC1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=O)[O:23][C@@]1(CCCO1)[O-:10]>>[H:20][O:10][C@]1(CCCO1)[O-:23].[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
7031

---

[H:16][C:8]1([C:7]([C@@:1]([O:10][C:9]1([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])([H:14])[H:15])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20]1(CCCO1)[O-:10]>>CC(=O)[O-:21].C1C[C@@:20](=[O:10])OC1 10=20;20,21=21
n_O > σ^*_C-C CC(=O)O[C@@]1(C[CH2:21][CH2:20]O1)[O-:10]>>CC(=O)O[C@@]1(O[CH2:20][O:10]1)C[CH2-:21] 10=20;20,21=21
7031

---

[H:16][C:8]1([C:7]([C@@:1]([O:10][C:9]1([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])([H:14])[H:15])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t18\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20]1(CCCO1)[O-:10]>>CC(=O)[O-:21].C1C[C@@:20](=[O:10])OC1 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC[C@@](O1)([O-:10])OC(=O)C>>[H-:21].CC(=O)O[C@]12CC[CH:20](O1)[O:10]2 10=20;20,21=21
7031

---

[H:16][C:8]1([C:7]([C@@:1]([O:10][C:9]1([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])([H:14])[H:15])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t9\t2; 10\tsigma\t1\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20]1(CCCO1)[O-:10]>>CC(=O)[O-:21].C1C[C@@:20](=[O:10])OC1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH:21]1CC[C@@:23]([O:22]1)([O-:10])OC(=O)C>>[H:20][O:10][C@-:23](CC[CH:21]=[O:22])OC(=O)C 10=20;20,21=21,22;22,23=23
7031

---

[H:16][C:8]1([C:7]([C@@:1]([O:10][C:9]1([H:18])[H:19])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:11])([H:12])[H:13])([H:14])[H:15])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20]1(CCCO1)[O-:10]>>CC(=O)[O-:21].C1C[C@@:20](=[O:10])OC1 10=20;20,21=21
σ_C-C > σ^*_C-O CC(=O)[O:21][C@@:20]1([CH2:11][CH2:10]CO1)[O-]>>CC(=O)[O-:21].[CH2+:11][C@@:20]1([CH2:10]CO1)[O-] 10,11=10,20;20,21=21
7031

---

[H-:5].[H:22][C:13]([H:23])([H:24])[C:11](=[O:12])[O:10][C:8](=[O:9])[C:7]([H:20])([H:21])[C:6]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1]([H:14])([H:15])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '22\tsigma\t13\t2; 11\tpi\t12\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCC(=O)OC(=O)C>>[H:10][H:20].CC(=O)OC(=O)CCCC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH2:21][C:22](=[O:23])OC(=O)CCCCO>>[H:10][H:20].[CH2:21]=[C:22]([O-:23])OC(=O)CCCCO 10=20;20,21=21,22;22,23=23
7034

---

[H-:5].[H:22][C:13]([H:23])([H:24])[C:11](=[O:12])[O:10][C:8](=[O:9])[C:7]([H:20])([H:21])[C:6]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1]([H:14])([H:15])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '12\tpi\t11\t2; 13\tsigma\t22\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCC(=O)OC(=O)C>>[H:10][H:20].CC(=O)OC(=O)CCCC[O-:21] 10=20;20,21=21
n_H > π^*_O=C > σ^*_C-H [H-:10].[H:23][CH2:22][C:21](=[O:20])OC(=O)CCCCO>>[H-:23].[H:10][O:20][C:21](=[CH2:22])OC(=O)CCCCO 10=20;20,21=21,22;22,23=23
7034

---

[H-:5].[H:22][C:13]([H:23])([H:24])[C:11](=[O:12])[O:10][C:8](=[O:9])[C:7]([H:20])([H:21])[C:6]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1]([H:14])([H:15])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('1\tsigma\t4\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCC(=O)OC(=O)C>>[H:10][H:20].CC(=O)OC(=O)CCCC[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H-].[H:20][O:21][CH2:10][CH2:11]CCC(=O)OC(=O)C>>[H-].[H:20][CH2:10][O-:21].CC(=O)OC(=O)CC[CH2+:11] 10,11=10,20;20,21=21
7034

---

[H-:5].[H:22][C:13]([H:23])([H:24])[C:11](=[O:12])[O:10][C:8](=[O:9])[C:7]([H:20])([H:21])[C:6]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1]([H:14])([H:15])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('10\tsigma\t11\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCC(=O)OC(=O)C>>[H:10][H:20].CC(=O)OC(=O)CCCC[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H-].[H:20][O:21]CCCCC(=O)[O:10][C:11](=O)C>>[H-].[H:20][O:10]C(=O)CCCC[O-:21].C[C+:11]=O 10,11=10,20;20,21=21
7034

---

[H:12][C:3]([H:13])([H:14])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCCC[O-:10]>>CC(=O)O[C:20]1(CCCC[O:10]1)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)OC(=O)[CH2:20][CH2:21]CC[O-:10]>>CC(=O)OC(=O)[CH2:20][O:10]CC[CH2-:21] 10=20;20,21=21
7036

---

[H:12][C:3]([H:13])([H:14])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCCC[O-:10]>>CC(=O)O[C:20]1(CCCC[O:10]1)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)OC(=O)CC[CH2:20][CH2:21][O-:10]>>CC(=O)OC(=O)CC[CH2:20][O:10][CH2-:21] 10=20;20,21=21
7036

---

[H:12][C:3]([H:13])([H:14])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t9\t2; 10\tsigma\t11\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCCC[O-:10]>>CC(=O)O[C:20]1(CCCC[O:10]1)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH2:23][O-:10])CC(=O)OC(=O)C>>[H:20][O:10][CH2-:23].CC(=O)OC(=O)C[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
7036

---

[H:12][C:3]([H:13])([H:14])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCCC[O-:10]>>CC(=O)O[C:20]1(CCCC[O:10]1)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)OC(=O)CC[CH2:21][CH2:20][O-:10]>>CC(=O)OC(=O)CC[CH2-:21].[CH2:20]=[O:10] 10=20;20,21=21
7036

---

[H:12][C:3]([H:13])([H:14])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t15\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCCC[O-:10]>>CC(=O)O[C:20]1(CCCC[O:10]1)[O-:21] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](CCC[O-])[C:20](=[O:21])OC(=O)C>>[H+:11].CC(=O)O[C:20](=[CH:10]CCC[O-])[O-:21] 10,11=10,20;20,21=21
7036

---

[H:12][C:3]([H:13])([H:14])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tsigma\t10\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCCC[O-:10]>>CC(=O)O[C:20]1(CCCC[O:10]1)[O-:21] 10=20;20,21=21
σ_C-C > π^*_C=O CC(=O)O[C:20](=[O:21])CC[CH2:11][CH2:10][O-]>>CC(=O)O[C:20](CC[CH2+:11])([CH2:10][O-])[O-:21] 10,11=10,20;20,21=21
7036

---

[H:12][C:3]([H:13])([H:14])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCCC[O-:10]>>CC(=O)O[C:20]1(CCCC[O:10]1)[O-:21] 10=20;20,21=21
σ_C-O > π^*_C=O CC(=O)O[C:20](=[O:21])CCC[CH2:10][O-:11]>>CC(=O)O[C:20]1(CCC[CH2:10]1)[O-:21].[O:11] 10,11=10,20;20,21=21
7036

---

[H:17][C:8]1([C:9]([C:10]([O:11][C@@:1]([C:7]1([H:15])[H:16])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:12])([H:13])[H:14])([H:21])[H:22])([H:19])[H:20])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t4\t2; 5\tpi\t6\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20]1(CCCCO1)[O-:10]>>CC(=O)[O-:21].C1CCO[C@@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])O[C@]1(CCCCO1)[O-:10]>>[H:20][O:10][C@@]1(CCCCO1)O[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
7039

---

[H:17][C:8]1([C:9]([C:10]([O:11][C@@:1]([C:7]1([H:15])[H:16])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:12])([H:13])[H:14])([H:21])[H:22])([H:19])[H:20])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20]1(CCCCO1)[O-:10]>>CC(=O)[O-:21].C1CCO[C@@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_C-O C[C:20](=O)[O:21][C@]1(CCCCO1)[O-:10]>>C[C:20](=O)[O:10][C@@]1(CCCCO1)[O-:21] 10=20;20,21=21
7039

---

[H:17][C:8]1([C:9]([C:10]([O:11][C@@:1]([C:7]1([H:15])[H:16])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:12])([H:13])[H:14])([H:21])[H:22])([H:19])[H:20])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20]1(CCCCO1)[O-:10]>>CC(=O)[O-:21].C1CCO[C@@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_C-C CC(=O)O[C@]1(CC[CH2:21][CH2:20]O1)[O-:10]>>CC(=O)O[C@]1(O[CH2:20][O:10]1)CC[CH2-:21] 10=20;20,21=21
7039

---

[H:17][C:8]1([C:9]([C:10]([O:11][C@@:1]([C:7]1([H:15])[H:16])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:12])([H:13])[H:14])([H:21])[H:22])([H:19])[H:20])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20]1(CCCCO1)[O-:10]>>CC(=O)[O-:21].C1CCO[C@@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_O-C CC(=O)O[C@]1(CCC[CH2:21][O:20]1)[O-:10]>>CC(=O)O[C@]1([O:20][O:10]1)CCC[CH2-:21] 10=20;20,21=21
7039

---

[H:17][C:8]1([C:9]([C:10]([O:11][C@@:1]([C:7]1([H:15])[H:16])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:12])([H:13])[H:14])([H:21])[H:22])([H:19])[H:20])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t1\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20]1(CCCCO1)[O-:10]>>CC(=O)[O-:21].C1CCO[C@@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_O-C CC(=O)O[C@:21]1(CCCC[O:20]1)[O-:10]>>CC(=O)O[C@-:21]1CCCC[O:20][O:10]1 10=20;20,21=21
7039

---

[H:10017][C:10008]1([C:10009]([C:10010]([O:10011][C@@:10001]([C:10007]1([H:10015])[H:10016])([O-:10002])[O:10003][C:10005](=[O:10006])[C:10004]([H:10012])([H:10013])[H:10014])([H:10021])[H:10022])([H:10019])[H:10020])[H:10018].[H:17][C:8]1([C:9]([C:10]([O:11][C@@:1]([C:7]1([H:15])[H:16])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:12])([H:13])[H:14])([H:21])[H:22])([H:19])[H:20])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)O[C@]1(CCCCO1)[O-].CC(=O)[O:21][C@:20]1(CCCCO1)[O-:10]>>CC(=O)[O-:21].CC(=O)O[C@]1(CCCCO1)[O-].C1CCO[C@@:20](=[O:10])C1 10=20;20,21=21
σ_C-O > σ^*_C-O CC(=O)[O:11][C@:10]1(CCCCO1)[O-].CC(=O)[O:21][C@:20]1(CCCCO1)[O-]>>CC(=O)[O-:21].CC(=O)[O+:11].C1CCO[C@:10](C1)([C@@:20]2(CCCCO2)[O-])[O-] 10,11=10,20;20,21=21
7041

---

[H:17][C:8]1([C:9]([C:10]([O:11][C@:1]([C:7]1([H:15])[H:16])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:12])([H:13])[H:14])([H:21])[H:22])([H:19])[H:20])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20]1(CCCCO1)[O-:10]>>CC(=O)[O-:21].C1CCO[C@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_O-C CC(=O)[O:20][C@@:21]1(CCCCO1)[O-:10]>>CC(=O)[O:20][O:10][C@-:21]1CCCCO1 10=20;20,21=21
7042

---

[H:17][C:8]1([C:9]([C:10]([O:11][C@:1]([C:7]1([H:15])[H:16])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:12])([H:13])[H:14])([H:21])[H:22])([H:19])[H:20])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t7\t2; 1\tsigma\t11\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20]1(CCCCO1)[O-:10]>>CC(=O)[O-:21].C1CCO[C@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CCC[O:23][C@:22]1([O-:10])OC(=O)C>>[H:20][O:10][C@@:22](=[CH:21]CCC[O-:23])OC(=O)C 10=20;20,21=21,22;22,23=23
7042

---

[H:17][C:8]1([C:9]([C:10]([O:11][C@:1]([C:7]1([H:15])[H:16])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:12])([H:13])[H:14])([H:21])[H:22])([H:19])[H:20])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t19\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20]1(CCCCO1)[O-:10]>>CC(=O)[O-:21].C1CCO[C@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC[C@@](OC1)([O-:10])OC(=O)C>>[H-:21].CC(=O)O[C@@]12CC[CH:20]([O:10]1)CO2 10=20;20,21=21
7042

---

[H:17][C:8]1([C:9]([C:10]([O:11][C@:1]([C:7]1([H:15])[H:16])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:12])([H:13])[H:14])([H:21])[H:22])([H:19])[H:20])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t4\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20]1(CCCCO1)[O-:10]>>CC(=O)[O-:21].C1CCO[C@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)O[C@@]1(CCCCO1)[O-:10]>>[H:20][O:10][C@]1(CCCCO1)OC(=O)[CH2-:21] 10=20;20,21=21
7042

---

[H:17][C:8]1([C:9]([C:10]([O:11][C@:1]([C:7]1([H:15])[H:16])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:12])([H:13])[H:14])([H:21])[H:22])([H:19])[H:20])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '21\tsigma\t10\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20]1(CCCCO1)[O-:10]>>CC(=O)[O-:21].C1CCO[C@:20](=[O:10])C1 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCC[C@@](O1)([O-:10])OC(=O)C>>[H:20][O:10][C@]1(CCC[CH-:21]O1)OC(=O)C 10=20;20,21=21
7042

---

[H:17][C:8]1([C:9]([C:10]([O:11][C@:1]([C:7]1([H:15])[H:16])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:12])([H:13])[H:14])([H:21])[H:22])([H:19])[H:20])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tpi\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20]1(CCCCO1)[O-:10]>>CC(=O)[O-:21].C1CCO[C@:20](=[O:10])C1 10=20;20,21=21
π_O=C > σ^*_C-O C[C:11](=[O:10])[O:21][C@@:20]1(CCCCO1)[O-]>>C[C+:11]([O-:21])[O:10][C@:20]1(CCCCO1)[O-] 10,11=10,20;20,21=21
7042

---

[H:17][C:8]1([C:9]([C:10]([O:11][C@:1]([C:7]1([H:15])[H:16])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:12])([H:13])[H:14])([H:21])[H:22])([H:19])[H:20])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20]1(CCCCO1)[O-:10]>>CC(=O)[O-:21].C1CCO[C@:20](=[O:10])C1 10=20;20,21=21
σ_C-C > σ^*_C-O CC(=O)[O:21][C@@:20]1([CH2:10][CH2:11]CCO1)[O-]>>CC(=O)[O-:21].[CH2:10]=[C@@:20]([O-])OCC[CH2+:11] 10,11=10,20;20,21=21
7042

---

[H:17][C:8]1([C:9]([C:10]([O:11][C@:1]([C:7]1([H:15])[H:16])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:12])([H:13])[H:14])([H:21])[H:22])([H:19])[H:20])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('19\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20]1(CCCCO1)[O-:10]>>CC(=O)[O-:21].C1CCO[C@:20](=[O:10])C1 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11]1CC[C@@:20](OC1)([O-])[O:21]C(=O)C>>[H:10][C@:20]1(CC[CH+:11]CO1)[O-].CC(=O)[O-:21] 10,11=10,20;20,21=21
7042

---

[H-:5].[H:25][C:14]([H:26])([H:27])[C:12](=[O:13])[O:11][C:9](=[O:10])[C:8]([H:23])([H:24])[C:7]([H:21])([H:22])[C:6]([H:19])([H:20])[C:4]([H:17])([H:18])[C:1]([H:15])([H:16])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '21\tsigma\t7\t2; 6\tsigma\t19\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCCC(=O)OC(=O)C>>[H:10][H:20].CC(=O)OC(=O)CCCCC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-H [H-:10].[H:23][CH:22](CCO)[CH:21]([H:20])CC(=O)OC(=O)C>>[H-:23].[H:10][H:20].CC(=O)OC(=O)C[CH:21]=[CH:22]CCO 10=20;20,21=21,22;22,23=23
7045

---

[H-:5].[H:25][C:14]([H:26])([H:27])[C:12](=[O:13])[O:11][C:9](=[O:10])[C:8]([H:23])([H:24])[C:7]([H:21])([H:22])[C:6]([H:19])([H:20])[C:4]([H:17])([H:18])[C:1]([H:15])([H:16])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('5\ts\tNone\t2', '21\tsigma\t7\t2; 8\tsigma\t9\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCCC(=O)OC(=O)C>>[H:10][H:20].CC(=O)OC(=O)CCCCC[O-:21] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-C [H-:10].[H:20][CH:21](CCCO)[CH2:22][C:23](=O)OC(=O)C>>[H:10][H:20].CC(=O)O[C-:23]=O.[CH2:22]=[CH:21]CCCO 10=20;20,21=21,22;22,23=23
7045

---

[H-:5].[H:25][C:14]([H:26])([H:27])[C:12](=[O:13])[O:11][C:9](=[O:10])[C:8]([H:23])([H:24])[C:7]([H:21])([H:22])[C:6]([H:19])([H:20])[C:4]([H:17])([H:18])[C:1]([H:15])([H:16])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('13\tpi\t12\t2; 14\tsigma\t25\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCCC(=O)OC(=O)C>>[H:10][H:20].CC(=O)OC(=O)CCCCC[O-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H-].[H:13][CH2:12][C:11](=[O:10])OC(=O)CCCCC[O:21][H:20]>>[H-].[H+:13].[H:20][O:10][C:11](=[CH2:12])OC(=O)CCCCC[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7045

---

[H-:5].[H:25][C:14]([H:26])([H:27])[C:12](=[O:13])[O:11][C:9](=[O:10])[C:8]([H:23])([H:24])[C:7]([H:21])([H:22])[C:6]([H:19])([H:20])[C:4]([H:17])([H:18])[C:1]([H:15])([H:16])[O:2][H:3]
('5\ts\tNone\t2', '3\tsigma\t2\t2') ('23\tsigma\t8\t2', '3\tsigma\t2\t2')
n_H > σ^*_H-O [H-:10].[H:20][O:21]CCCCCC(=O)OC(=O)C>>[H:10][H:20].CC(=O)OC(=O)CCCCC[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H-].[H:10][CH:11](CCCC[O:21][H:20])C(=O)OC(=O)C>>[H-].[H:10][H:20].CC(=O)OC(=O)[CH+:11]CCCC[O-:21] 10,11=10,20;20,21=21
7045

---

[H:30][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[C:9]([H:27])([H:28])[H:29])[H:33])[H:32])[S:6](=[O:16])(=[O:5])[Cl:17])[H:31].[H:18][C:1]([H:19])([H:20])[C:3]([H:21])([H:22])[C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[O:2][H:26]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '23\tsigma\t8\t2; 4\tsigma\t7\t2')
n_O > π^*_S=O CC[C@H](C)[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>CC[C@H](C)[OH+:10][S:20](=O)(c1ccc(cc1)C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@@:22]([H:23])(CC)[OH:10].Cc1ccc(cc1)S(=O)(=O)Cl>>[H-:23].[H:20][OH+:10][C@@:22](=[CH2:21])CC.Cc1ccc(cc1)S(=O)(=O)Cl 10=20;20,21=21,22;22,23=23
7047

---

[H:30][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[C:9]([H:27])([H:28])[H:29])[H:33])[H:32])[S:6](=[O:16])(=[O:5])[Cl:17])[H:31].[H:18][C:1]([H:19])([H:20])[C:3]([H:21])([H:22])[C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[O:2][H:26]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '9\tsigma\t27\t2')
n_O > π^*_S=O CC[C@H](C)[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>CC[C@H](C)[OH+:10][S:20](=O)(c1ccc(cc1)C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]c1ccc(cc1)S(=O)(=O)Cl.CC[C@H](C)[OH:10]>>[H-:21].CC[C@H](C)[OH+:10][CH2:20]c1ccc(cc1)S(=O)(=O)Cl 10=20;20,21=21
7047

---

[H:30][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[C:9]([H:27])([H:28])[H:29])[H:33])[H:32])[S:6](=[O:16])(=[O:5])[Cl:17])[H:31].[H:18][C:1]([H:19])([H:20])[C:3]([H:21])([H:22])[C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[O:2][H:26]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '31\tsigma\t12\t2; 11\tsigma\t10\t2')
n_O > π^*_S=O CC[C@H](C)[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>CC[C@H](C)[OH+:10][S:20](=O)(c1ccc(cc1)C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][c:23](ccc1S(=O)(=O)Cl)C.CC[C@H](C)[OH:10]>>[H:20][OH+:10][C@@H](C)CC.C[c-:23]1[cH]cc([c:21][cH:22]1)S(=O)(=O)Cl 10=20;20,21=21,22;22,23=23
7047

---

[H:30][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[C:9]([H:27])([H:28])[H:29])[H:33])[H:32])[S:6](=[O:16])(=[O:5])[Cl:17])[H:31].[H:18][C:1]([H:19])([H:20])[C:3]([H:21])([H:22])[C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[O:2][H:26]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '15\tsigma\t14\t2')
n_O > π^*_S=O CC[C@H](C)[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>CC[C@H](C)[OH+:10][S:20](=O)(c1ccc(cc1)C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_C:C CC[C@H](C)[OH:10].Cc1ccc([cH:21][cH:20]1)S(=O)(=O)Cl>>CC[C@H](C)[OH+:10][cH:20]1[cH-:21]c(ccc1C)S(=O)(=O)Cl 10=20;20,21=21
7047

---

[H:34][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:37])([H:38])[H:39])[H:35])[H:36])[S:9](=[O:10])([O-:18])([O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:25])([H:26])[H:27])[C:7]([H:28])([H:29])[C:8]([H:30])([H:31])[H:32])[Cl:19])[H:33].[H:40][C:20]1=[C:21]([C:22](=[N:3][C:23](=[C:24]1[H:44])[H:43])[H:42])[H:41]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '4\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][C@:20](C)(CC)[O@@H+]S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H-:21].CC[C@:20](C)([N+:10]1=CC=CC=C1)[O@@H+]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
7050

---

[H:34][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:37])([H:38])[H:39])[H:35])[H:36])[S:9](=[O:10])([O-:18])([O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:25])([H:26])[H:27])[C:7]([H:28])([H:29])[C:8]([H:30])([H:31])[H:32])[Cl:19])[H:33].[H:40][C:20]1=[C:21]([C:22](=[N:3][C:23](=[C:24]1[H:44])[H:43])[H:42])[H:41]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t6\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21
n_N > σ^*_H-O > σ^*_C-C [H:20][O@+:21]([C@@H:22]([CH3:23])CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH3-:23].CC[C@@H:22]=[O+:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21,22;22,23=23
7050

---

[H:34][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:37])([H:38])[H:39])[H:35])[H:36])[S:9](=[O:10])([O-:18])([O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:25])([H:26])[H:27])[C:7]([H:28])([H:29])[C:8]([H:30])([H:31])[H:32])[Cl:19])[H:33].[H:40][C:20]1=[C:21]([C:22](=[N:3][C:23](=[C:24]1[H:44])[H:43])[H:42])[H:41]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '16\tpi\t11\t2; 9\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21
n_N > π^*_C-C > σ^*_S-O CC[C@H](C)[O@@H+:23][S:22](=O)([c:21]1ccc(c[cH:20]1)C)([O-])Cl.C1=CC=[N:10]C=C1>>CC[C@H](C)[OH:23].Cc(=cc=[c:21]=[S:22](=O)([O-])Cl)c=[cH:20][N+:10]1=CC=CC=C1 10=20;20,21=21,22;22,23=23
7050

---

[H:34][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:37])([H:38])[H:39])[H:35])[H:36])[S:9](=[O:10])([O-:18])([O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:25])([H:26])[H:27])[C:7]([H:28])([H:29])[C:8]([H:30])([H:31])[H:32])[Cl:19])[H:33].[H:40][C:20]1=[C:21]([C:22](=[N:3][C:23](=[C:24]1[H:44])[H:43])[H:42])[H:41]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '13\tpi\t12\t2; 11\tpi\t16\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21
n_N > π^*_C-C > π^*_C-C CC[C@H](C)[O@@H+]S(=O)([c:22]1[cH:21][cH:20]c(c[cH:23]1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[cH-:23]=cc(=[cH:20][N+:10]1=CC=CC=C1)C.[cH:21]=[c:22]S(=O)([O-])([O@H+][C@@H](C)CC)Cl 10=20;20,21=21,22;22,23=23
7050

---

[H:34][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:37])([H:38])[H:39])[H:35])[H:36])[S:9](=[O:10])([O-:18])([O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:25])([H:26])[H:27])[C:7]([H:28])([H:29])[C:8]([H:30])([H:31])[H:32])[Cl:19])[H:33].[H:40][C:20]1=[C:21]([C:22](=[N:3][C:23](=[C:24]1[H:44])[H:43])[H:42])[H:41]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '11\tsigma\t12\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21
n_N > σ^*_C:C CC[C@H](C)[O@@H+]S(=O)([c:20]1[cH:21]cc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>CC[C@H](C)[O@@H+]S(=O)([c:20]1([cH-:21]cc(cc1)C)[N+:10]2=CC=CC=C2)([O-])Cl 10=20;20,21=21
7050

---

[H:34][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:37])([H:38])[H:39])[H:35])[H:36])[S:9](=[O:10])([O-:18])([O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:25])([H:26])[H:27])[C:7]([H:28])([H:29])[C:8]([H:30])([H:31])[H:32])[Cl:19])[H:33].[H:40][C:20]1=[C:21]([C:22](=[N:3][C:23](=[C:24]1[H:44])[H:43])[H:42])[H:41]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '16\tpi\t11\t2; 12\tpi\t13\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21
n_N > π^*_C-C > π^*_C-C CC[C@H](C)[O@@H+]S(=O)([c:21]1[cH:22][cH:23]c(c[cH:20]1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[cH-:23]=c(C)c=[cH:20][N+:10]1=CC=CC=C1.[cH:22]=[c:21]S(=O)([O-])([O@H+][C@@H](C)CC)Cl 10=20;20,21=21,22;22,23=23
7050

---

[H:34][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:37])([H:38])[H:39])[H:35])[H:36])[S:9](=[O:10])([O-:18])([O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:25])([H:26])[H:27])[C:7]([H:28])([H:29])[C:8]([H:30])([H:31])[H:32])[Cl:19])[H:33].[H:40][C:20]1=[C:21]([C:22](=[N:3][C:23](=[C:24]1[H:44])[H:43])[H:42])[H:41]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '35\tsigma\t15\t2; 14\tsigma\t13\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1cc(c[cH:23][c:22]1C)S(=O)([O-])([O@H+][C@@H](C)CC)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O@@H+]S(=O)(c1c[cH-:23][c:22]([c:21]c1)C)([O-])Cl 10=20;20,21=21,22;22,23=23
7050

---

[H:34][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:37])([H:38])[H:39])[H:35])[H:36])[S:9](=[O:10])([O-:18])([O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:25])([H:26])[H:27])[C:7]([H:28])([H:29])[C:8]([H:30])([H:31])[H:32])[Cl:19])[H:33].[H:40][C:20]1=[C:21]([C:22](=[N:3][C:23](=[C:24]1[H:44])[H:43])[H:42])[H:41]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '16\tpi\t11\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21
n_N > π^*_C-C CC[C@H](C)[O@@H+]S(=O)([c:21]1ccc(c[cH:20]1)C)([O-])Cl.C1=CC=[N:10]C=C1>>CC[C@H](C)[O@@H+]S(=O)([c-:21]=cc=c(C)c=[cH:20][N+:10]1=CC=CC=C1)([O-])Cl 10=20;20,21=21
7050

---

[H:34][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:37])([H:38])[H:39])[H:35])[H:36])[S:9](=[O:10])([O-:18])([O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:25])([H:26])[H:27])[C:7]([H:28])([H:29])[C:8]([H:30])([H:31])[H:32])[Cl:19])[H:33].[H:40][C:20]1=[C:21]([C:22](=[N:3][C:23](=[C:24]1[H:44])[H:43])[H:42])[H:41]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('16\tpi\t11\t2; 9\tsigma\t18\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21
σ_S-O > π_C-C > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[S:12](=O)([c:11]1ccc(c[cH:10]1)C)([O-:13])Cl.C1=CC=NC=C1>>[H:20][cH:10]=cc(=cc=[c:11]=[S:12](=O)([O:21][C@@H](C)CC)Cl)C.C1=CC=NC=C1.[O:13] 10,11=10,20;12,13=11,12;20,21=21
7050

---

[H:34][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:37])([H:38])[H:39])[H:35])[H:36])[S:9](=[O:10])([O-:18])([O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:25])([H:26])[H:27])[C:7]([H:28])([H:29])[C:8]([H:30])([H:31])[H:32])[Cl:19])[H:33].[H:40][C:20]1=[C:21]([C:22](=[N:3][C:23](=[C:24]1[H:44])[H:43])[H:42])[H:41]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('16\tpi\t11\t2; 12\tpi\t13\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21
π_C-C > π_C-C > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S(=O)([c:11]1[cH:12][cH:13]c(c[cH:10]1)C)([O-])Cl.C1=CC=NC=C1>>[H:20][cH:10]=cc(=[cH+:13])C.[cH:12]=[c:11]S(=O)([O-])([O:21][C@@H](C)CC)Cl.C1=CC=NC=C1 10,11=10,20;12,13=11,12;20,21=21
7050

---

[H:34][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:37])([H:38])[H:39])[H:35])[H:36])[S:9](=[O:10])([O-:18])([O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:25])([H:26])[H:27])[C:7]([H:28])([H:29])[C:8]([H:30])([H:31])[H:32])[Cl:19])[H:33].[H:40][C:20]1=[C:21]([C:22](=[N:3][C:23](=[C:24]1[H:44])[H:43])[H:42])[H:41]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('22\tpi\t3\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21
π_C=N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=C[CH:10]=[N:11]C=C1>>[H:20][CH:10]1C=CC=C[N+:11]1.CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10,11=10,20;20,21=21
7050

---

[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:1](=[O:10])([O-:2])([O:9][C@@:6]([H:7])([C:8]([H:23])([H:24])[H:25])[C:5]([H:21])([H:22])[C:4]([H:18])([H:19])[H:20])[Cl:3])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tpi\t1\t2; 11\tpi\t16\t2')
n_O > σ^*_S-Cl CC[C@H](C)O[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>CC[C@H](C)O[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
n_O > π^*_O=S > π^*_C-C CC[C@H](C)O[S:21](=[O:20])([c:22]1ccc(c[cH:23]1)C)([O-:10])Cl>>[cH-:23]=cc(=cc=[c:22]=[S:21]1([O:20][O:10]1)(O[C@@H](C)CC)Cl)C 10=20;20,21=21,22;22,23=23
7053

---

[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:1](=[O:10])([O-:2])([O:9][C@@:6]([H:7])([C:8]([H:23])([H:24])[H:25])[C:5]([H:21])([H:22])[C:4]([H:18])([H:19])[H:20])[Cl:3])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '29\tsigma\t16\t2; 11\tsigma\t12\t2')
n_O > σ^*_S-Cl CC[C@H](C)O[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>CC[C@H](C)O[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1cc(c[cH:23][c:22]1S(=O)([O-:10])(O[C@@H](C)CC)Cl)C>>[H:20][O:10]S(=O)([c:22]1[cH-:23]cc(c[c:21]1)C)(O[C@@H](C)CC)Cl 10=20;20,21=21,22;22,23=23
7053

---

[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:1](=[O:10])([O-:2])([O:9][C@@:6]([H:7])([C:8]([H:23])([H:24])[H:25])[C:5]([H:21])([H:22])[C:4]([H:18])([H:19])[H:20])[Cl:3])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '27\tsigma\t13\t2; 12\tsigma\t26\t2')
n_O > σ^*_S-Cl CC[C@H](C)O[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>CC[C@H](C)O[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][c:21]1[c:22](c(ccc1C)S(=O)([O-:10])(O[C@@H](C)CC)Cl)[H:23]>>[H-:23].[H:20][O:10]S(=O)(c1ccc([c:21][c:22]1)C)(O[C@@H](C)CC)Cl 10=20;20,21=21,22;22,23=23
7053

---

[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:1](=[O:10])([O-:2])([O:9][C@@:6]([H:7])([C:8]([H:23])([H:24])[H:25])[C:5]([H:21])([H:22])[C:4]([H:18])([H:19])[H:20])[Cl:3])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '30\tsigma\t17\t2; 14\tpi\t15\t2')
n_O > σ^*_S-Cl CC[C@H](C)O[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>CC[C@H](C)O[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][CH2:21][c:22]1ccc(c[cH:23]1)S(=O)([O-:10])(O[C@@H](C)CC)Cl>>[H:20][O:10]S(=O)(c(=cc=[c:22]=[CH2:21])c=[cH-:23])(O[C@@H](C)CC)Cl 10=20;20,21=21,22;22,23=23
7053

---

[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:1](=[O:10])([O-:2])([O:9][C@@:6]([H:7])([C:8]([H:23])([H:24])[H:25])[C:5]([H:21])([H:22])[C:4]([H:18])([H:19])[H:20])[Cl:3])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t16\t2')
n_O > σ^*_S-Cl CC[C@H](C)O[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>CC[C@H](C)O[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C:C CC[C@H](C)OS(=O)(c1ccc([cH:20][cH:21]1)C)([O-:10])Cl>>CC[C@H](C)OS1(=O)(c2[cH-:21][cH:20](c(cc2)C)[O:10]1)Cl 10=20;20,21=21
7053

---

[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:1](=[O:10])([O-:2])([O:9][C@@:6]([H:7])([C:8]([H:23])([H:24])[H:25])[C:5]([H:21])([H:22])[C:4]([H:18])([H:19])[H:20])[Cl:3])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t14\t2')
n_O > σ^*_S-Cl CC[C@H](C)O[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>CC[C@H](C)O[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@H](C)OS(=O)(c1cc[c:21](cc1)[CH3:20])([O-:10])Cl>>CC[C@H](C)OS(=O)(c1cc[c-:21]cc1)([O:10][CH3:20])Cl 10=20;20,21=21
7053

---

[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:1](=[O:10])([O-:2])([O:9][C@@:6]([H:7])([C:8]([H:23])([H:24])[H:25])[C:5]([H:21])([H:22])[C:4]([H:18])([H:19])[H:20])[Cl:3])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tpi\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl CC[C@H](C)O[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>CC[C@H](C)O[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
π_C-C > σ^*_S-Cl CC[C@H](C)O[S:20](=O)(c1cc[c:10]([cH:11]c1)C)([O-])[Cl:21]>>[cH+:11]=cc1cc[c:10]([S:20]1(=O)([O-])O[C@@H](C)CC)C.[Cl-:21] 10,11=10,20;20,21=21
7053

---

[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:1](=[O:10])([O-:2])([O:9][C@@:6]([H:7])([C:8]([H:23])([H:24])[H:25])[C:5]([H:21])([H:22])[C:4]([H:18])([H:19])[H:20])[Cl:3])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tpi\t16\t2; 15\tpi\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl CC[C@H](C)O[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>CC[C@H](C)O[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_S-Cl CC[C@H](C)O[S:20](=O)([c:10]1cc[c:13]([cH:12][cH:11]1)C)([O-])[Cl:21]>>[cH:11]=[cH:12].C[c+:13]=cc=[c:10]=[S:20](=O)([O-])O[C@@H](C)CC.[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
7053

---

[H:34][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:37])([H:38])[H:39])[H:35])[H:36])[S:9](=[O:10])([O-:18])([O@@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:25])([H:26])[H:27])[C:7]([H:28])([H:29])[C:8]([H:30])([H:31])[H:32])[Cl:19])[H:33].[H:40][C:20]1=[C:21]([C:22](=[N:3][C:23](=[C:24]1[H:44])[H:43])[H:42])[H:41]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '5\tsigma\t4\t2; 1\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_O-S [H:20][C@:21](C)(CC)[O@H+:22][S:23](=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@@:21](=[OH+:22])C.Cc1ccc(cc1)[S-:23](=O)([O-])Cl 10=20;20,21=21,22;22,23=23
7056

---

[H:34][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:37])([H:38])[H:39])[H:35])[H:36])[S:9](=[O:10])([O-:18])([O@@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:25])([H:26])[H:27])[C:7]([H:28])([H:29])[C:8]([H:30])([H:31])[H:32])[Cl:19])[H:33].[H:40][C:20]1=[C:21]([C:22](=[N:3][C:23](=[C:24]1[H:44])[H:43])[H:42])[H:41]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '8\tsigma\t30\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20]C[C@H](C)[O@H+]S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H-:21].Cc1ccc(cc1)S(=O)([O-])([O@@H+][C@@H](C)C[CH2:20][N+:10]2=CC=CC=C2)Cl 10=20;20,21=21
7056

---

[H:34][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:37])([H:38])[H:39])[H:35])[H:36])[S:9](=[O:10])([O-:18])([O@@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:25])([H:26])[H:27])[C:7]([H:28])([H:29])[C:8]([H:30])([H:31])[H:32])[Cl:19])[H:33].[H:40][C:20]1=[C:21]([C:22](=[N:3][C:23](=[C:24]1[H:44])[H:43])[H:42])[H:41]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '2\tsigma\t1\t2; 9\tsigma\t11\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21
n_N > σ^*_H-O > σ^*_S-C [H:20][O@@+:21]([C@@H](C)CC)[S:22](=O)([c:23]1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O+:21]=[S:22](=O)([O-])Cl.Cc1cc[c-:23]cc1 10=20;20,21=21,22;22,23=23
7056

---

[H:34][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:37])([H:38])[H:39])[H:35])[H:36])[S:9](=[O:10])([O-:18])([O@@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:25])([H:26])[H:27])[C:7]([H:28])([H:29])[C:8]([H:30])([H:31])[H:32])[Cl:19])[H:33].[H:40][C:20]1=[C:21]([C:22](=[N:3][C:23](=[C:24]1[H:44])[H:43])[H:42])[H:41]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '14\tpi\t15\t2; 16\tsigma\t36\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21
n_N > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][c:20](ccc1S(=O)([O-])([O@@H+][C@@H](C)CC)Cl)C.C1=CC=[N:10]C=C1>>[H-:23].[cH:21]=[c:22]c(=cc=[c:20](C)[N+:10]1=CC=CC=C1)S(=O)([O-])([O@@H+][C@@H](C)CC)Cl 10=20;20,21=21,22;22,23=23
7056

---

[H:34][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:37])([H:38])[H:39])[H:35])[H:36])[S:9](=[O:10])([O-:18])([O@@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:25])([H:26])[H:27])[C:7]([H:28])([H:29])[C:8]([H:30])([H:31])[H:32])[Cl:19])[H:33].[H:40][C:20]1=[C:21]([C:22](=[N:3][C:23](=[C:24]1[H:44])[H:43])[H:42])[H:41]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '44\tsigma\t24\t2; 23\tsigma\t43\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][C:21]1=[C:22]([N:10]=CC=C1)[H:23].CC[C@H](C)[O@H+]S(=O)(c1ccc(cc1)C)([O-])Cl>>[H-:23].[H:20][N+:10]1=CC=C[C:21]#[C:22]1.CC[C@H](C)[O@H+]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21,22;22,23=23
7056

---

[H:34][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:37])([H:38])[H:39])[H:35])[H:36])[S:9](=[O:10])([O-:18])([O@@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:25])([H:26])[H:27])[C:7]([H:28])([H:29])[C:8]([H:30])([H:31])[H:32])[Cl:19])[H:33].[H:40][C:20]1=[C:21]([C:22](=[N:3][C:23](=[C:24]1[H:44])[H:43])[H:42])[H:41]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t7\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]([C@@H:10](C)[CH2:11]C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=NC=C1>>[H][C@:10]([H:20])(C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl.C[CH2+:11].C1=CC=NC=C1 10,11=10,20;20,21=21
7056

---

[H:34][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:37])([H:38])[H:39])[H:35])[H:36])[S:9](=[O:10])([O-:18])([O@@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:25])([H:26])[H:27])[C:7]([H:28])([H:29])[C:8]([H:30])([H:31])[H:32])[Cl:19])[H:33].[H:40][C:20]1=[C:21]([C:22](=[N:3][C:23](=[C:24]1[H:44])[H:43])[H:42])[H:41]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t12\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)([c:10]1[cH:11]cc(cc1)C)([O-])Cl.C1=CC=NC=C1>>[H:20][c:10]1(ccc(c[cH+:11]1)C)S(=O)([O-])([O:21][C@@H](C)CC)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
7056

---

[H:34][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:37])([H:38])[H:39])[H:35])[H:36])[S:9](=[O:10])([O-:18])([O@@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:25])([H:26])[H:27])[C:7]([H:28])([H:29])[C:8]([H:30])([H:31])[H:32])[Cl:19])[H:33].[H:40][C:20]1=[C:21]([C:22](=[N:3][C:23](=[C:24]1[H:44])[H:43])[H:42])[H:41]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('20\tsigma\t24\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(c1ccc(cc1)C)([O-])Cl.[CH:10]1=CC=NC=[CH:11]1>>[H:20][CH:10]=CC=NC=[CH+:11].CC[C@H](C)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl 10,11=10,20;20,21=21
7056

---

[H:19][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:16])([H:17])[H:18])[H:22])[H:21])[S:6](=[O:11])(=[O:5])[Cl:12])[H:20].[H:23][C:13]([H:24])([H:25])[C:14](=[O:15])[O:2][H:26]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '16\tsigma\t1\t2; 3\tsigma\t4\t2')
n_O > π^*_S=O Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.CC(=O)[OH:10]>>Cc1ccc(cc1)[S:20](=O)([O-:21])([OH+:10]C(=O)C)Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][CH2:21][c:22]1[cH:23]cc(cc1)S(=O)(=O)Cl.CC(=O)[OH:10]>>[H:20][OH+:10]C(=O)C.[CH2:21]=[c:22]1[cH-:23]cc(cc1)S(=O)(=O)Cl 10=20;20,21=21,22;22,23=23
7059

---

[H:19][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:16])([H:17])[H:18])[H:22])[H:21])[S:6](=[O:11])(=[O:5])[Cl:12])[H:20].[H:23][C:13]([H:24])([H:25])[C:14](=[O:15])[O:2][H:26]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('1\tsigma\t3\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.CC(=O)[OH:10]>>Cc1ccc(cc1)[S:20](=O)([O-:21])([OH+:10]C(=O)C)Cl 10=20;20,21=21
σ_C-C > π^*_S=O [CH3:10][c:11]1ccc(cc1)[S:20](=O)(=[O:21])Cl.CC(=O)O>>CC(=O)O.[CH3:10][S:20](=O)(c1cc[c+:11]cc1)([O-:21])Cl 10,11=10,20;20,21=21
7059

---

[H:19][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:16])([H:17])[H:18])[H:22])[H:21])[S:6](=[O:11])(=[O:5])[Cl:12])[H:20].[H:23][C:13]([H:24])([H:25])[C:14](=[O:15])[O:2][H:26]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('10\tpi\t3\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.CC(=O)[OH:10]>>Cc1ccc(cc1)[S:20](=O)([O-:21])([OH+:10]C(=O)C)Cl 10=20;20,21=21
π_C-C > π^*_S=O C[c:11]1ccc(c[cH:10]1)[S:20](=O)(=[O:21])Cl.CC(=O)O>>C[c+:11]=cc=c1c[cH:10][S:20]1(=O)([O-:21])Cl.CC(=O)O 10,11=10,20;20,21=21
7059

---

[H:10019][c:10004]1[c:10007]([c:10008]([c:10009]([c:10010]([c:10003]1[C:10001]([H:10016])([H:10017])[H:10018])[H:10022])[H:10021])[S:10006](=[O:10011])(=[O:10005])[Cl:10012])[H:10020].[H:19][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:16])([H:17])[H:18])[H:22])[H:21])[S:6](=[O:11])(=[O:5])[Cl:12])[H:20].[H:23][C:13]([H:24])([H:25])[C:14](=[O:15])[O:2][H:26]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('10011\tpi\t10006\t2; 10005\tsp2\tNone\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)Cl.Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.CC(=O)[OH:10]>>Cc1ccc(cc1)S(=O)(=O)Cl.Cc1ccc(cc1)[S:20](=O)([O-:21])([OH+:10]C(=O)C)Cl 10=20;20,21=21
n_O > π_O=S > π^*_S=O Cc1ccc(cc1)[S:11](=[O:10])(=[O:12])Cl.Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.CC(=O)O>>Cc1ccc(cc1)[S:11](#[O+:12])([O:10][S:20](=O)(c2ccc(cc2)C)([O-:21])Cl)Cl.CC(=O)O 10,11=10,20;12=11;20,21=21
7061

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '7\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
n_N > σ^*_S-C Cc1cc[c:21](cc1)[S:20](=O)([O-])([O@H+]C(=O)C)Cl.C1=CC=[N:10]C=C1>>Cc1cc[c-:21]cc1.CC(=O)[O@@H+][S:20](=O)([N+:10]1=CC=CC=C1)([O-])Cl 10=20;20,21=21
7062

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '2\tsigma\t1\t2; 7\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
n_N > σ^*_H-O > σ^*_S-C [H:20][O@+:21](C(=O)C)[S:22](=O)([c:23]1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1cc[c-:23]cc1.CC(=O)[O+:21]=[S:22](=O)([O-])Cl 10=20;20,21=21,22;22,23=23
7062

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '29\tsigma\t14\t2; 9\tsigma\t10\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1cc(c[cH:23][c:22]1S(=O)([O-])([O@H+]C(=O)C)Cl)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1c[cH-:23][c:22]([c:21]c1)S(=O)([O-])([O@H+]C(=O)C)Cl 10=20;20,21=21,22;22,23=23
7062

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '27\tsigma\t11\t2; 10\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][c:23](ccc1C)S(=O)([O-])([O@H+]C(=O)C)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1c[cH][c-:23]([cH:22][c:21]1)S(=O)([O-])([O@H+]C(=O)C)Cl 10=20;20,21=21,22;22,23=23
7062

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '9\tpi\t14\t2; 13\tsigma\t28\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
n_N > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][c:20](ccc1C)S(=O)([O-])([O@H+]C(=O)C)Cl.C1=CC=[N:10]C=C1>>[H-:23].[cH:21]=[c:22]c(=cc=[c:20]([N+:10]1=CC=CC=C1)S(=O)([O-])([O@H+]C(=O)C)Cl)C 10=20;20,21=21,22;22,23=23
7062

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '17\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
n_N > σ^*_Cl-S Cc1ccc(cc1)[S:21](=O)([O-])([O@H+]C(=O)C)[Cl:20].C1=CC=[N:10]C=C1>>Cc1ccc(cc1)[S-:21](=O)([O-])[O@H+]C(=O)C.C1=CC=[N+:10](C=C1)[Cl:20] 10=20;20,21=21
7062

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '19\tsigma\t34\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=CC=C[N:10]=C1.Cc1ccc(cc1)S(=O)([O-])([O@H+]C(=O)C)Cl>>[H-:21].Cc1ccc(cc1)S(=O)([O-])([O@H+]C(=O)C)Cl.C1=C[N+:10]2=C[C:20]2=C1 10=20;20,21=21
7062

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '35\tsigma\t20\t2; 19\tsigma\t34\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][C:22]1=CC=C[N:10]=[C:21]1[H:20].Cc1ccc(cc1)S(=O)([O-])([O@H+]C(=O)C)Cl>>[H-:23].[H:20][N+:10]1=[C:21]=[C:22]=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O@H+]C(=O)C)Cl 10=20;20,21=21,22;22,23=23
7062

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t23\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH2:10]C(=O)[O@@+:21]([H:20])S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=NC=C1>>[H+:11].[H:20][CH2:10]C(=O)[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
7062

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t9\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)([c:11]1[cH:10]cc(cc1)C)([O-])Cl.C1=CC=NC=C1>>[H:20][cH:10]1cc(cc[c+:11]1S(=O)([O-])([O:21]C(=O)C)Cl)C.C1=CC=NC=C1 10,11=10,20;20,21=21
7062

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('18\tpi\t19\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.[CH:10]1=[CH:11]C=NC=C1>>[H:20][CH:10]1C=CN=C[CH+:11]1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10,11=10,20;20,21=21
7062

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('22\tpi\t21\t2; 3\tpi\t20\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
π_N=C > π_C=C > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=C[CH:13]=[N:12][CH:11]=[CH:10]1>>[H:20][CH:10]1C=C[CH+:13][N:12]=[CH:11]1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10,11=10,20;12,13=11,12;20,21=21
7062

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:10033][C:10018]1=[C:10019]([C:10020](=[N:10003][C:10021](=[C:10022]1[H:10037])[H:10036])[H:10035])[H:10034].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10003\tsigma\t10021\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl.C1=CC=NC=C1 10=20;20,21=21
n_N > σ^*_N-C Cc1ccc(cc1)S(=O)([O-])([O@H+]C(=O)C)Cl.C1=CC=[N:20][CH:21]=C1.C1=CC=[N:10]C=C1>>Cc1ccc(cc1)S(=O)([O-])([O@H+]C(=O)C)Cl.[CH-:21]=CC=CC=[N:20][N+:10]1=CC=CC=C1 10=20;20,21=21
7063

---

[H:19][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:16])([H:17])[H:18])[H:22])[H:21])[S:1](=[O:11])([O-:2])([O:12][C:13](=[O:14])[C:15]([H:23])([H:24])[H:25])[Cl:3])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tpi\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(OC(=O)C)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OC(=O)C.[Cl-:21] 10=20;20,21=21
π_C-C > σ^*_S-Cl Cc1[cH:11][cH:10]c(cc1)[S:20](=O)([O-])(OC(=O)C)[Cl:21]>>[cH+:11]=c(C)c=cc1[cH:10][S:20]1(=O)([O-])OC(=O)C.[Cl-:21] 10,11=10,20;20,21=21
7065

---

[H:19][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:16])([H:17])[H:18])[H:22])[H:21])[S:1](=[O:11])([O-:2])([O:12][C:13](=[O:14])[C:15]([H:23])([H:24])[H:25])[Cl:3])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tpi\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(OC(=O)C)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OC(=O)C.[Cl-:21] 10=20;20,21=21
π_C=O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-])(O[C:10](=[O:11])C)[Cl:21]>>Cc1ccc(cc1)[S:20]2(=O)([C:10](O2)(C)[O+:11])[O-].[Cl-:21] 10,11=10,20;20,21=21
7065

---

[H:19][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:16])([H:17])[H:18])[H:22])[H:21])[S:1](=[O:11])([O-:2])([O:12][C:13](=[O:14])[C:15]([H:23])([H:24])[H:25])[Cl:3])[H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(OC(=O)C)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OC(=O)C.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-])(O[C:10](=O)[CH3:11])[Cl:21]>>[CH3+:11].Cc1ccc(cc1)[S:20]2(=O)([C:10](=O)O2)[O-].[Cl-:21] 10,11=10,20;20,21=21
7065

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '1\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
n_N > σ^*_O-C Cc1ccc(cc1)S(=O)([O-])([O@@H+:20][C:21](=O)C)Cl.C1=CC=[N:10]C=C1>>C[C-:21]=O.Cc1ccc(cc1)S(=O)([O-])([O@H+:20][N+:10]2=CC=CC=C2)Cl 10=20;20,21=21
7068

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '4\tsigma\t6\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
n_N > σ^*_C-C Cc1ccc(cc1)S(=O)([O-])([O@@H+][C:20](=O)[CH3:21])Cl.C1=CC=[N:10]C=C1>>[CH3-:21].Cc1ccc(cc1)S(=O)([O-])([O@@H+][C:20](=O)[N+:10]2=CC=CC=C2)Cl 10=20;20,21=21
7068

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '27\tsigma\t11\t2; 10\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][c:23](ccc1C)S(=O)([O-])([O@@H+]C(=O)C)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1c[cH][c-:23]([cH:22][c:21]1)S(=O)([O-])([O@@H+]C(=O)C)Cl 10=20;20,21=21,22;22,23=23
7068

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '28\tsigma\t13\t2; 12\tsigma\t11\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1cc(c[cH:23][c:22]1C)S(=O)([O-])([O@@H+]C(=O)C)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[c:22]1[cH-:23]cc(c[c:21]1)S(=O)([O-])([O@@H+]C(=O)C)Cl 10=20;20,21=21,22;22,23=23
7068

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '29\tsigma\t14\t2; 13\tpi\t12\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
n_N > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][c:23](ccc1S(=O)([O-])([O@@H+]C(=O)C)Cl)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[cH:22]=[c:21]c(=cc=[c-:23]C)S(=O)([O-])([O@@H+]C(=O)C)Cl 10=20;20,21=21,22;22,23=23
7068

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '14\tpi\t9\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
n_N > π^*_C-C Cc1cc[c:21]([cH:20]c1)S(=O)([O-])([O@@H+]C(=O)C)Cl.C1=CC=[N:10]C=C1>>Cc(=cc=[c-:21]S(=O)([O-])([O@@H+]C(=O)C)Cl)c=[cH:20][N+:10]1=CC=CC=C1 10=20;20,21=21
7068

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '19\tpi\t18\t2; 22\tpi\t21\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
n_N > π^*_C=C > π^*_C=C Cc1ccc(cc1)S(=O)([O-])([O@@H+]C(=O)C)Cl.[CH:21]1=[CH:20]C=[N:10][CH:23]=[CH:22]1>>Cc1ccc(cc1)S(=O)([O-])([O@@H+]C(=O)C)Cl.[CH-:23]1[CH:22]=[CH:21][CH:20]2[N+:10]1=C2 10=20;20,21=21,22;22,23=23
7068

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '22\tsigma\t37\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=C[N:10]=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O@@H+]C(=O)C)Cl>>[H-:21].Cc1ccc(cc1)S(=O)([O-])([O@@H+]C(=O)C)Cl.C1=C[C:20]2=C[N+:10]2=C1 10=20;20,21=21
7068

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '23\tsigma\t6\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH2:21]C(=O)[O@H+]S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O@@H+]C(=O)[CH2-:21])Cl 10=20;20,21=21
7068

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t7\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
σ_C-S > σ^*_H-O [H:20][O@@+:21](C(=O)C)[S:11](=O)([c:10]1ccc(cc1)C)([O-])Cl.C1=CC=NC=C1>>[H:20][c:10]1ccc(cc1)C.CC(=O)[O:21][S+:11](=O)([O-])Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
7068

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('16\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-:10])Cl.C1=CC=NC=C1>>[H:20][O:10]S(=O)(c1ccc(cc1)C)([O:21]C(=O)C)Cl.C1=CC=NC=C1 10=20;20,21=21
7068

---

[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('36\tsigma\t21\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CC=CC=N1.[H:20][O@@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl>>[H:20][H:10].Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl.C1=CC=N[C+:11]=C1 10,11=10,20;20,21=21
7068

---

[H:10027][c:10011]1[c:10010]([c:10009]([c:10014]([c:10013]([c:10012]1[C:10015]([H:10030])([H:10031])[H:10032])[H:10028])[H:10029])[S:10007](=[O:10008])([O-:10016])([O@@+:10001]([H:10002])[C:10004](=[O:10005])[C:10006]([H:10023])([H:10024])[H:10025])[Cl:10017])[H:10026].[H:27][c:11]1[c:10]([c:9]([c:14]([c:13]([c:12]1[C:15]([H:30])([H:31])[H:32])[H:28])[H:29])[S:7](=[O:8])([O-:16])([O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:23])([H:24])[H:25])[Cl:17])[H:26].[H:33][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:37])[H:36])[H:35])[H:34]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.Cc1ccc(cc1)S(=O)([O-])([O@@H+]C(=O)C)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O@@H+]C(=O)C)Cl.Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O@@+:11](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.[H:20][O@@+:21](C(=O)C)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=NC=C1>>[H:10][H:20].Cc1ccc(cc1)S(=O)([O-])([O:21]C(=O)C)Cl.Cc1ccc(cc1)S(=O)([O-])([O+2:11]C(=O)C)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
7070

---

[H:29][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[C:9]([H:26])([H:27])[H:28])[H:32])[H:31])[S:6](=[O:16])(=[O:5])[Cl:17])[H:30].[H:18][C:1]([H:19])([H:20])[C:3]([H:21])([H:22])[C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[O-:2]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > π^*_S=O CC[C@H](C)[O-:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>CC[C@H](C)[O:10][S:20](=O)(c1ccc(cc1)C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20][C@H](C)[O-:10].Cc1ccc(cc1)S(=O)(=O)Cl>>[CH3-:21].Cc1ccc(cc1)S(=O)(=O)Cl.C[C@H]1[CH2:20][O:10]1 10=20;20,21=21
7071

---

[H:29][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[C:9]([H:26])([H:27])[H:28])[H:32])[H:31])[S:6](=[O:16])(=[O:5])[Cl:17])[H:30].[H:18][C:1]([H:19])([H:20])[C:3]([H:21])([H:22])[C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[O-:2]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '13\tpi\t14\t2')
n_O > π^*_S=O CC[C@H](C)[O-:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>CC[C@H](C)[O:10][S:20](=O)(c1ccc(cc1)C)([O-:21])Cl 10=20;20,21=21
n_O > π^*_C-C CC[C@H](C)[O-:10].Cc1cc[c:20]([cH:21]c1)S(=O)(=O)Cl>>[cH-:21]=cc(=cc=[c:20]([O:10][C@@H](C)CC)S(=O)(=O)Cl)C 10=20;20,21=21
7071

---

[H:29][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[C:9]([H:26])([H:27])[H:28])[H:32])[H:31])[S:6](=[O:16])(=[O:5])[Cl:17])[H:30].[H:18][C:1]([H:19])([H:20])[C:3]([H:21])([H:22])[C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[O-:2]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '14\tsigma\t15\t2')
n_O > π^*_S=O CC[C@H](C)[O-:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>CC[C@H](C)[O:10][S:20](=O)(c1ccc(cc1)C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_C:C CC[C@H](C)[O-:10].Cc1ccc([cH:20][cH:21]1)S(=O)(=O)Cl>>CC[C@H](C)[O:10][cH:20]1[cH-:21]c(ccc1S(=O)(=O)Cl)C 10=20;20,21=21
7071

---

[H:29][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[C:9]([H:26])([H:27])[H:28])[H:32])[H:31])[S:6](=[O:16])(=[O:5])[Cl:17])[H:30].[H:18][C:1]([H:19])([H:20])[C:3]([H:21])([H:22])[C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[O-:2]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '26\tsigma\t9\t2')
n_O > π^*_S=O CC[C@H](C)[O-:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>CC[C@H](C)[O:10][S:20](=O)(c1ccc(cc1)C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]c1ccc(cc1)S(=O)(=O)Cl.CC[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)CC.[CH2-:21]c1ccc(cc1)S(=O)(=O)Cl 10=20;20,21=21
7071

---

[H:29][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[C:9]([H:26])([H:27])[H:28])[H:32])[H:31])[S:6](=[O:16])(=[O:5])[Cl:17])[H:30].[H:18][C:1]([H:19])([H:20])[C:3]([H:21])([H:22])[C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[O-:2]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '29\tsigma\t11\t2')
n_O > π^*_S=O CC[C@H](C)[O-:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>CC[C@H](C)[O:10][S:20](=O)(c1ccc(cc1)C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1cc(ccc1C)S(=O)(=O)Cl.CC[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)CC.Cc1ccc(c[c-:21]1)S(=O)(=O)Cl 10=20;20,21=21
7071

---

[H:29][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[C:9]([H:26])([H:27])[H:28])[H:32])[H:31])[S:6](=[O:16])(=[O:5])[Cl:17])[H:30].[H:18][C:1]([H:19])([H:20])[C:3]([H:21])([H:22])[C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[O-:2]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('9\tsigma\t10\t2', '6\tpi\t5\t2')
n_O > π^*_S=O CC[C@H](C)[O-:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>CC[C@H](C)[O:10][S:20](=O)(c1ccc(cc1)C)([O-:21])Cl 10=20;20,21=21
σ_C-C > π^*_S=O CC[C@H](C)[O-].[CH3:10][c:11]1ccc(cc1)[S:20](=O)(=[O:21])Cl>>CC[C@H](C)[O-].[CH3:10][S:20](=O)(c1cc[c+:11]cc1)([O-:21])Cl 10,11=10,20;20,21=21
7071

---

[H:29][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[C:9]([H:26])([H:27])[H:28])[H:32])[H:31])[S:6](=[O:16])(=[O:5])[Cl:17])[H:30].[H:18][C:1]([H:19])([H:20])[C:3]([H:21])([H:22])[C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[O-:2]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('11\tsigma\t10\t2', '6\tpi\t5\t2')
n_O > π^*_S=O CC[C@H](C)[O-:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>CC[C@H](C)[O:10][S:20](=O)(c1ccc(cc1)C)([O-:21])Cl 10=20;20,21=21
σ_C:C > π^*_S=O CC[C@H](C)[O-].C[c:11]1[cH:10]cc(cc1)[S:20](=O)(=[O:21])Cl>>CC[C@H](C)[O-].C[c+:11]1ccc2c[cH:10]1[S:20]2(=O)([O-:21])Cl 10,11=10,20;20,21=21
7071

---

[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:1](=[O:10])([O-:2])([O:9][C@@:6]([H:7])([C:8]([H:23])([H:24])[H:25])[C:5]([H:21])([H:22])[C:4]([H:18])([H:19])[H:20])[Cl:3])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > σ^*_S-Cl CC[C@H](C)O[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>CC[C@H](C)O[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:21][C@H:20](C)OS(=O)(c1ccc(cc1)C)([O-:10])Cl>>C[CH2-:21].Cc1ccc(cc1)S2(=O)([O:10][C@H:20](O2)C)Cl 10=20;20,21=21
7074

---

[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:1](=[O:10])([O-:2])([O:9][C@@:6]([H:7])([C:8]([H:23])([H:24])[H:25])[C:5]([H:21])([H:22])[C:4]([H:18])([H:19])[H:20])[Cl:3])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tpi\t11\t2; 1\tsigma\t9\t2')
n_O > σ^*_S-Cl CC[C@H](C)O[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>CC[C@H](C)O[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_S-O CC[C@H](C)[O:23][S:22](=O)([c:21]1ccc(c[cH:20]1)C)([O-:10])Cl>>CC[C@H](C)[O-:23].Cc1cc[c:21]=[S:22](=O)([O:10][cH:20]c1)Cl 10=20;20,21=21,22;22,23=23
7074

---

[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:1](=[O:10])([O-:2])([O:9][C@@:6]([H:7])([C:8]([H:23])([H:24])[H:25])[C:5]([H:21])([H:22])[C:4]([H:18])([H:19])[H:20])[Cl:3])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tpi\t11\t2; 1\tpi\t10\t2')
n_O > σ^*_S-Cl CC[C@H](C)O[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>CC[C@H](C)O[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_S=O CC[C@H](C)O[S:22](=[O:23])([c:21]1ccc(c[cH:20]1)C)([O-:10])Cl>>CC[C@H](C)O[S:22]1(=[c:21]ccc(c[cH:20][O:10]1)C)([O-:23])Cl 10=20;20,21=21,22;22,23=23
7074

---

[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:1](=[O:10])([O-:2])([O:9][C@@:6]([H:7])([C:8]([H:23])([H:24])[H:25])[C:5]([H:21])([H:22])[C:4]([H:18])([H:19])[H:20])[Cl:3])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tpi\t11\t2; 12\tpi\t13\t2')
n_O > σ^*_S-Cl CC[C@H](C)O[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>CC[C@H](C)O[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC[C@H](C)OS(=O)([c:21]1[cH:22][cH:23]c(c[cH:20]1)C)([O-:10])Cl>>[cH-:23]=c(C)c=[cH:20][O:10]S(=O)([c:21]=[cH:22])(O[C@@H](C)CC)Cl 10=20;20,21=21,22;22,23=23
7074

---

[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:1](=[O:10])([O-:2])([O:9][C@@:6]([H:7])([C:8]([H:23])([H:24])[H:25])[C:5]([H:21])([H:22])[C:4]([H:18])([H:19])[H:20])[Cl:3])[H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl CC[C@H](C)O[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>CC[C@H](C)O[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
σ_C:C > σ^*_S-Cl CC[C@H](C)O[S:20](=O)(c1ccc([cH:11][cH:10]1)C)([O-])[Cl:21]>>CC[C@H](C)O[S:20]1(=O)([cH:10]2c1ccc([cH+:11]2)C)[O-].[Cl-:21] 10,11=10,20;20,21=21
7074

---

[H:20][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:17])([H:18])[H:19])[H:23])[H:22])[S:6](=[O:11])(=[O:5])[Cl:12])[H:21].[H:24][C:13]([H:25])([C:14]([H:26])([H:27])[O:15][H:28])[C:16]([H:29])([H:30])[O:2][H:31]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '7\tpi\t4\t2; 3\tsigma\t1\t2')
n_O > π^*_S=O Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.C(CO)C[OH:10]>>Cc1ccc(cc1)[S:20](=O)([O-:21])([OH+:10]CCCO)Cl 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C [CH3:23][c:22]1[cH:21][cH:20]c(cc1)S(=O)(=O)Cl.C(CO)C[OH:10]>>[CH3-:23].[cH:21]=[c:22]c=cc(=[cH:20][OH+:10]CCCO)S(=O)(=O)Cl 10=20;20,21=21,22;22,23=23
7077

---

[H:20][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:17])([H:18])[H:19])[H:23])[H:22])[S:6](=[O:11])(=[O:5])[Cl:12])[H:21].[H:10024][C:10013]([H:10025])([C:10014]([H:10026])([H:10027])[O:10015][H:10028])[C:10016]([H:10029])([H:10030])[O:10002][H:10031].[H:24][C:13]([H:25])([C:14]([H:26])([H:27])[O:15][H:28])[C:16]([H:29])([H:30])[O:2][H:31]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10016\t2')
n_O > π^*_S=O Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.C(CO)CO.C(CO)C[OH:10]>>Cc1ccc(cc1)[S:20](=O)([O-:21])([OH+:10]CCCO)Cl.C(CO)CO 10=20;20,21=21
n_O > σ^*_O-C Cc1ccc(cc1)S(=O)(=O)Cl.C(CO)[CH2:21][OH:20].C(CO)C[OH:10]>>Cc1ccc(cc1)S(=O)(=O)Cl.[CH2-:21]CCO.C(CO)C[OH+:10][OH:20] 10=20;20,21=21
7078

---

[H:32][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:35])([H:36])[H:37])[H:33])[H:34])[S:8](=[O:9])([O-:17])([O@+:1]([H:2])[C:4]([H:24])([H:25])[C:5]([H:26])([H:27])[C:6]([H:28])([H:29])[O:7][H:30])[Cl:18])[H:31].[H:38][C:19]1=[C:20]([C:21](=[N:3][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '8\tpi\t9\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl 10=20;20,21=21
n_N > π^*_S=O Cc1ccc(cc1)[S:20](=[O:21])([O-])([O@H+]CCCO)Cl.C1=CC=[N:10]C=C1>>Cc1ccc(cc1)[S:20]([N+:10]2=CC=CC=C2)([O-:21])([O-])([O@H+]CCCO)Cl 10=20;20,21=21
7080

---

[H:32][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:35])([H:36])[H:37])[H:33])[H:34])[S:8](=[O:9])([O-:17])([O@+:1]([H:2])[C:4]([H:24])([H:25])[C:5]([H:26])([H:27])[C:6]([H:28])([H:29])[O:7][H:30])[Cl:18])[H:31].[H:38][C:19]1=[C:20]([C:21](=[N:3][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '12\tpi\t11\t2; 10\tpi\t15\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl 10=20;20,21=21
n_N > π^*_C-C > π^*_C-C Cc1[cH:20][cH:21][c:22]([cH:23]c1)S(=O)([O-])([O@H+]CCCO)Cl.C1=CC=[N:10]C=C1>>[cH-:23]=cc(=[cH:20][N+:10]1=CC=CC=C1)C.[cH:21]=[c:22]S(=O)([O-])([O@H+]CCCO)Cl 10=20;20,21=21,22;22,23=23
7080

---

[H:32][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:35])([H:36])[H:37])[H:33])[H:34])[S:8](=[O:9])([O-:17])([O@+:1]([H:2])[C:4]([H:24])([H:25])[C:5]([H:26])([H:27])[C:6]([H:28])([H:29])[O:7][H:30])[Cl:18])[H:31].[H:38][C:19]1=[C:20]([C:21](=[N:3][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '15\tpi\t10\t2; 11\tpi\t12\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl 10=20;20,21=21
n_N > π^*_C-C > π^*_C-C Cc1[cH:23][cH:22][c:21]([cH:20]c1)S(=O)([O-])([O@H+]CCCO)Cl.C1=CC=[N:10]C=C1>>[cH-:23]=c(C)c=[cH:20][N+:10]1=CC=CC=C1.[cH:22]=[c:21]S(=O)([O-])([O@H+]CCCO)Cl 10=20;20,21=21,22;22,23=23
7080

---

[H:32][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:35])([H:36])[H:37])[H:33])[H:34])[S:8](=[O:9])([O-:17])([O@+:1]([H:2])[C:4]([H:24])([H:25])[C:5]([H:26])([H:27])[C:6]([H:28])([H:29])[O:7][H:30])[Cl:18])[H:31].[H:38][C:19]1=[C:20]([C:21](=[N:3][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '14\tsigma\t15\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl 10=20;20,21=21
n_N > σ^*_C:C Cc1ccc([cH:21][cH:20]1)S(=O)([O-])([O@H+]CCCO)Cl.C1=CC=[N:10]C=C1>>Cc1ccc([cH-:21][cH:20]1[N+:10]2=CC=CC=C2)S(=O)([O-])([O@H+]CCCO)Cl 10=20;20,21=21
7080

---

[H:32][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:35])([H:36])[H:37])[H:33])[H:34])[S:8](=[O:9])([O-:17])([O@+:1]([H:2])[C:4]([H:24])([H:25])[C:5]([H:26])([H:27])[C:6]([H:28])([H:29])[O:7][H:30])[Cl:18])[H:31].[H:38][C:19]1=[C:20]([C:21](=[N:3][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '33\tsigma\t14\t2; 15\tpi\t10\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl 10=20;20,21=21
n_N > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][c:23](ccc1C)S(=O)([O-])([O@H+]CCCO)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[cH:22]=[c:21]c(=cc=[c-:23]S(=O)([O-])([O@H+]CCCO)Cl)C 10=20;20,21=21,22;22,23=23
7080

---

[H:32][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:35])([H:36])[H:37])[H:33])[H:34])[S:8](=[O:9])([O-:17])([O@+:1]([H:2])[C:4]([H:24])([H:25])[C:5]([H:26])([H:27])[C:6]([H:28])([H:29])[O:7][H:30])[Cl:18])[H:31].[H:38][C:19]1=[C:20]([C:21](=[N:3][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '16\tsigma\t35\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20]c1ccc(cc1)S(=O)([O-])([O@H+]CCCO)Cl.C1=CC=[N:10]C=C1>>[H-:21].c1cc(ccc1[CH2:20][N+:10]2=CC=CC=C2)S(=O)([O-])([O@H+]CCCO)Cl 10=20;20,21=21
7080

---

[H:32][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:35])([H:36])[H:37])[H:33])[H:34])[S:8](=[O:9])([O-:17])([O@+:1]([H:2])[C:4]([H:24])([H:25])[C:5]([H:26])([H:27])[C:6]([H:28])([H:29])[O:7][H:30])[Cl:18])[H:31].[H:38][C:19]1=[C:20]([C:21](=[N:3][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '38\tsigma\t19\t2; 20\tsigma\t21\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=[N:10]C=C1.Cc1ccc(cc1)S(=O)([O-])([O@H+]CCCO)Cl>>[H:20][N+:10](=[CH-:23])C=C[C:21]#[CH:22].Cc1ccc(cc1)S(=O)([O-])([O@H+]CCCO)Cl 10=20;20,21=21,22;22,23=23
7080

---

[H:32][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:35])([H:36])[H:37])[H:33])[H:34])[S:8](=[O:9])([O-:17])([O@+:1]([H:2])[C:4]([H:24])([H:25])[C:5]([H:26])([H:27])[C:6]([H:28])([H:29])[O:7][H:30])[Cl:18])[H:31].[H:38][C:19]1=[C:20]([C:21](=[N:3][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '39\tsigma\t20\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=CC=C[N:10]=C1.Cc1ccc(cc1)S(=O)([O-])([O@H+]CCCO)Cl>>[H:20][N+:10]1=C[C-:21]=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O@H+]CCCO)Cl 10=20;20,21=21
7080

---

[H:32][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:35])([H:36])[H:37])[H:33])[H:34])[S:8](=[O:9])([O-:17])([O@+:1]([H:2])[C:4]([H:24])([H:25])[C:5]([H:26])([H:27])[C:6]([H:28])([H:29])[O:7][H:30])[Cl:18])[H:31].[H:38][C:19]1=[C:20]([C:21](=[N:3][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t18\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl 10=20;20,21=21
σ_S-Cl > σ^*_H-O [H:20][O@+:21](CCCO)[S:10](=O)(c1ccc(cc1)C)([O-])[Cl:11].C1=CC=NC=C1>>[H:20][S:10](=O)(c1ccc(cc1)C)([O-])[O:21]CCCO.C1=CC=NC=C1.[Cl+:11] 10,11=10,20;20,21=21
7080

---

[H:20][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:17])([H:18])[H:19])[H:23])[H:22])[S:1](=[O:11])([O-:2])([O:12][C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[C:15]([H:28])([H:29])[O:16][H:30])[Cl:3])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '21\tsigma\t7\t2; 8\tpi\t9\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(OCCCO)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCCCO.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1cc(c[cH:23][c:22]1S(=O)([O-:10])(OCCCO)Cl)C>>[H:20][O:10]S(=O)([c:22]=[c:21]c=c(C)c=[cH-:23])(OCCCO)Cl 10=20;20,21=21,22;22,23=23
7083

---

[H:20][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:17])([H:18])[H:19])[H:23])[H:22])[S:1](=[O:11])([O-:2])([O:12][C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[C:15]([H:28])([H:29])[O:16][H:30])[Cl:3])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '21\tsigma\t7\t2; 8\tsigma\t1\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(OCCCO)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCCCO.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-S [H:20][c:21]1cc(cc[c:22]1[S:23](=O)([O-:10])(OCCCO)Cl)C>>[H:20][O:10][S-:23](=O)(OCCCO)Cl.Cc1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
7083

---

[H:20][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:17])([H:18])[H:19])[H:23])[H:22])[S:1](=[O:11])([O-:2])([O:12][C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[C:15]([H:28])([H:29])[O:16][H:30])[Cl:3])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tpi\t10\t2; 9\tpi\t8\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(OCCCO)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCCCO.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C C[c:20]1cc[c:23]([cH:22][cH:21]1)S(=O)([O-:10])(OCCCO)Cl>>[cH:22]=[cH:21].C[c:20]1cc[c-:23]S(=O)([O:10]1)(OCCCO)Cl 10=20;20,21=21,22;22,23=23
7083

---

[H:10020][c:10006]1[c:10007]([c:10008]([c:10009]([c:10010]([c:10005]1[C:10004]([H:10017])([H:10018])[H:10019])[H:10023])[H:10022])[S:10001](=[O:10011])([O-:10002])([O:10012][C:10013]([H:10024])([H:10025])[C:10014]([H:10026])([H:10027])[C:10015]([H:10028])([H:10029])[O:10016][H:10030])[Cl:10003])[H:10021].[H:20][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:17])([H:18])[H:19])[H:23])[H:22])[S:1](=[O:11])([O-:2])([O:12][C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[C:15]([H:28])([H:29])[O:16][H:30])[Cl:3])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)S(=O)([O-])(OCCCO)Cl.Cc1ccc(cc1)[S:20](=O)([O-:10])(OCCCO)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCCCO.Cc1ccc(cc1)S(=O)([O-])(OCCCO)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_O-S Cc1ccc(cc1)[S:21](=O)([O-:20])(OCCCO)Cl.Cc1ccc(cc1)S(=O)([O-:10])(OCCCO)Cl>>Cc1ccc(cc1)[S-:21](=O)(OCCCO)Cl.Cc1ccc(cc1)S(=O)(OCCCO)([O:10][O-:20])Cl 10=20;20,21=21
7084

---

[H:10020][c:10006]1[c:10007]([c:10008]([c:10009]([c:10010]([c:10005]1[C:10004]([H:10017])([H:10018])[H:10019])[H:10023])[H:10022])[S:10001](=[O:10011])([O-:10002])([O:10012][C:10013]([H:10024])([H:10025])[C:10014]([H:10026])([H:10027])[C:10015]([H:10028])([H:10029])[O:10016][H:10030])[Cl:10003])[H:10021].[H:20][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:17])([H:18])[H:19])[H:23])[H:22])[S:1](=[O:11])([O-:2])([O:12][C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[C:15]([H:28])([H:29])[O:16][H:30])[Cl:3])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10007\tpi\t10008\t2; 10001\tsigma\t10012\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)S(=O)([O-])(OCCCO)Cl.Cc1ccc(cc1)[S:20](=O)([O-:10])(OCCCO)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCCCO.Cc1ccc(cc1)S(=O)([O-])(OCCCO)Cl.[Cl-:21] 10=20;20,21=21
σ_S-O > π_C:C > σ^*_S-Cl Cc1c[cH:10][c:11](cc1)[S:12](=O)([O-])([O:13]CCCO)Cl.Cc1ccc(cc1)[S:20](=O)([O-])(OCCCO)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)([cH:10]2cc(cc[c:11]2=[S:12](=O)([O-])Cl)C)([O-])OCCCO.C(CO)C[O+:13].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
7085

---

[H:32][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:35])([H:36])[H:37])[H:33])[H:34])[S:8](=[O:9])([O-:17])([O@@+:1]([H:2])[C:4]([H:24])([H:25])[C:5]([H:26])([H:27])[C:6]([H:28])([H:29])[O:7][H:30])[Cl:18])[H:31].[H:38][C:19]1=[C:20]([C:21](=[N:3][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '15\tpi\t10\t2; 8\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl 10=20;20,21=21
n_N > π^*_C-C > σ^*_S-O Cc1cc[c:21]([cH:20]c1)[S:22](=O)([O-])([O@@H+:23]CCCO)Cl.C1=CC=[N:10]C=C1>>Cc(=cc=[c:21]=[S:22](=O)([O-])Cl)c=[cH:20][N+:10]1=CC=CC=C1.C(C[OH:23])CO 10=20;20,21=21,22;22,23=23
7086

---

[H:32][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:35])([H:36])[H:37])[H:33])[H:34])[S:8](=[O:9])([O-:17])([O@@+:1]([H:2])[C:4]([H:24])([H:25])[C:5]([H:26])([H:27])[C:6]([H:28])([H:29])[O:7][H:30])[Cl:18])[H:31].[H:38][C:19]1=[C:20]([C:21](=[N:3][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '2\tsigma\t1\t2; 8\tsigma\t17\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl 10=20;20,21=21
n_N > σ^*_H-O > σ^*_S-O [H:20][O@@+:21](CCCO)[S:22](=O)(c1ccc(cc1)C)([O-:23])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)[S:22](=O)(=[O+:21]CCCO)Cl.[O-2:23] 10=20;20,21=21,22;22,23=23
7086

---

[H:32][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:35])([H:36])[H:37])[H:33])[H:34])[S:8](=[O:9])([O-:17])([O@@+:1]([H:2])[C:4]([H:24])([H:25])[C:5]([H:26])([H:27])[C:6]([H:28])([H:29])[O:7][H:30])[Cl:18])[H:31].[H:38][C:19]1=[C:20]([C:21](=[N:3][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '11\tsigma\t31\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][c:20]1cc(ccc1S(=O)([O-])([O@@H+]CCCO)Cl)C.C1=CC=[N:10]C=C1>>[H-:21].Cc1ccc([c:20](c1)[N+:10]2=CC=CC=C2)S(=O)([O-])([O@@H+]CCCO)Cl 10=20;20,21=21
7086

---

[H:32][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:35])([H:36])[H:37])[H:33])[H:34])[S:8](=[O:9])([O-:17])([O@@+:1]([H:2])[C:4]([H:24])([H:25])[C:5]([H:26])([H:27])[C:6]([H:28])([H:29])[O:7][H:30])[Cl:18])[H:31].[H:38][C:19]1=[C:20]([C:21](=[N:3][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '30\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl 10=20;20,21=21
n_N > σ^*_H-O [H:20][O:21]CCC[O@H+]S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O@@H+]CCC[O-:21])Cl 10=20;20,21=21
7086

---

[H:32][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:35])([H:36])[H:37])[H:33])[H:34])[S:8](=[O:9])([O-:17])([O@@+:1]([H:2])[C:4]([H:24])([H:25])[C:5]([H:26])([H:27])[C:6]([H:28])([H:29])[O:7][H:30])[Cl:18])[H:31].[H:38][C:19]1=[C:20]([C:21](=[N:3][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('15\tpi\t10\t2; 8\tsigma\t18\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl 10=20;20,21=21
σ_S-Cl > π_C-C > σ^*_H-O [H:20][O@@+:21](CCCO)[S:12](=O)([c:11]1ccc(c[cH:10]1)C)([O-])[Cl:13].C1=CC=NC=C1>>[H:20][cH:10]=cc(=cc=[c:11]=[S:12](=O)([O-])[O:21]CCCO)C.C1=CC=NC=C1.[Cl+:13] 10,11=10,20;12,13=11,12;20,21=21
7086

---

[H:32][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:35])([H:36])[H:37])[H:33])[H:34])[S:8](=[O:9])([O-:17])([O@@+:1]([H:2])[C:4]([H:24])([H:25])[C:5]([H:26])([H:27])[C:6]([H:28])([H:29])[O:7][H:30])[Cl:18])[H:31].[H:38][C:19]1=[C:20]([C:21](=[N:3][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('22\tpi\t23\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=N[CH:10]=[CH:11]1>>[H:20][CH:10]1[CH+:11]C=CC=N1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl 10,11=10,20;20,21=21
7086

---

[H:32][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:35])([H:36])[H:37])[H:33])[H:34])[S:8](=[O:9])([O-:17])([O@@+:1]([H:2])[C:4]([H:24])([H:25])[C:5]([H:26])([H:27])[C:6]([H:28])([H:29])[O:7][H:30])[Cl:18])[H:31].[H:38][C:19]1=[C:20]([C:21](=[N:3][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('20\tpi\t19\t2; 23\tsigma\t42\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl 10=20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][C:12]1=CN=C[CH:10]=[CH:11]1.[H:20][O@@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CN=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl 10,11=10,20;12,13=11,12;20,21=21
7086

---

[H:32][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:35])([H:36])[H:37])[H:33])[H:34])[S:8](=[O:9])([O-:17])([O@@+:1]([H:2])[C:4]([H:24])([H:25])[C:5]([H:26])([H:27])[C:6]([H:28])([H:29])[O:7][H:30])[Cl:18])[H:31].[H:38][C:19]1=[C:20]([C:21](=[N:3][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('24\tsigma\t4\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](CCO)[O@+:21]([H:20])S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=NC=C1>>[H:20][H:10].Cc1ccc(cc1)S(=O)([O-])([O:21][CH+:11]CCO)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
7086

---

[H:32][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:35])([H:36])[H:37])[H:33])[H:34])[S:8](=[O:9])([O-:17])([O@@+:1]([H:2])[C:4]([H:24])([H:25])[C:5]([H:26])([H:27])[C:6]([H:28])([H:29])[O:7][H:30])[Cl:18])[H:31].[H:10038][C:10019]1=[C:10020]([C:10021](=[N:10003][C:10022](=[C:10023]1[H:10042])[H:10041])[H:10040])[H:10039].[H:38][C:19]1=[C:20]([C:21](=[N:3][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10041\tsigma\t10022\t2; 10003\tpi\t10021\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl.C1=CC=NC=C1 10=20;20,21=21
n_N > σ^*_H-C > π^*_N=C [H:20][C:21]1=CC=C[CH:23]=[N:22]1.Cc1ccc(cc1)S(=O)([O-])([O@@H+]CCCO)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O@@H+]CCCO)Cl.[CH-:23]1C=CC=[C:21]=[N:22]1 10=20;20,21=21,22;22,23=23
7087

---

[H:32][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:35])([H:36])[H:37])[H:33])[H:34])[S:8](=[O:9])([O-:17])([O@@+:1]([H:2])[C:4]([H:24])([H:25])[C:5]([H:26])([H:27])[C:6]([H:28])([H:29])[O:7][H:30])[Cl:18])[H:31].[H:10038][C:10019]1=[C:10020]([C:10021](=[N:10003][C:10022](=[C:10023]1[H:10042])[H:10041])[H:10040])[H:10039].[H:38][C:19]1=[C:20]([C:21](=[N:3][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10040\tsigma\t10021\t2; 10003\tsigma\t10022\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CCCO)Cl.C1=CC=NC=C1 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-C [H:20][C:21]1=[N:22][CH:23]=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O@@H+]CCCO)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O@@H+]CCCO)Cl.[CH-:23]=CC=C[C:21]#[N:22] 10=20;20,21=21,22;22,23=23
7087

---

[H:26][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:27])[H:28])[O:2][H:31])[H:29])[H:30].[H:22][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:19])([H:20])[H:21])[H:25])[H:24])[S:6](=[O:11])(=[O:5])[Cl:12])[H:23]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '19\tsigma\t1\t2; 3\tpi\t10\t2')
n_O > π^*_S=O Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.c1ccc(cc1)[OH:10]>>Cc1ccc(cc1)[S:20](=O)([O-:21])([OH+:10]c2ccccc2)Cl 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][CH2:21][c:22]1ccc(c[cH:23]1)S(=O)(=O)Cl.c1ccc(cc1)[OH:10]>>[H:20][OH+:10]c1ccccc1.[cH-:23]=cc(=cc=[c:22]=[CH2:21])S(=O)(=O)Cl 10=20;20,21=21,22;22,23=23
7089

---

[H:26][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:27])[H:28])[O:2][H:31])[H:29])[H:30].[H:22][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:19])([H:20])[H:21])[H:25])[H:24])[S:6](=[O:11])(=[O:5])[Cl:12])[H:23]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '23\tsigma\t7\t2; 4\tsigma\t22\t2')
n_O > π^*_S=O Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.c1ccc(cc1)[OH:10]>>Cc1ccc(cc1)[S:20](=O)([O-:21])([OH+:10]c2ccccc2)Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][c:22]1[c:21](c(ccc1C)S(=O)(=O)Cl)[H:20].c1ccc(cc1)[OH:10]>>[H-:23].[H:20][OH+:10]c1ccccc1.Cc1ccc([c:21][c:22]1)S(=O)(=O)Cl 10=20;20,21=21,22;22,23=23
7089

---

[H:26][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:27])[H:28])[O:2][H:31])[H:29])[H:30].[H:22][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:19])([H:20])[H:21])[H:25])[H:24])[S:6](=[O:11])(=[O:5])[Cl:12])[H:23]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > π^*_S=O Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.c1ccc(cc1)[OH:10]>>Cc1ccc(cc1)[S:20](=O)([O-:21])([OH+:10]c2ccccc2)Cl 10=20;20,21=21
n_O > σ^*_C:C Cc1ccc([cH:21][cH:20]1)S(=O)(=O)Cl.c1ccc(cc1)[OH:10]>>Cc1ccc([cH-:21][cH:20]1[OH+:10]c2ccccc2)S(=O)(=O)Cl 10=20;20,21=21
7089

---

[H:26][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:27])[H:28])[O:2][H:31])[H:29])[H:30].[H:22][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:19])([H:20])[H:21])[H:25])[H:24])[S:6](=[O:11])(=[O:5])[Cl:12])[H:23]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '30\tsigma\t18\t2; 13\tsigma\t14\t2')
n_O > π^*_S=O Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.c1ccc(cc1)[OH:10]>>Cc1ccc(cc1)[S:20](=O)([O-:21])([OH+:10]c2ccccc2)Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)[OH:10].Cc1ccc(cc1)S(=O)(=O)Cl>>[H:20][OH+:10]c1c[cH-:23][cH:22][c:21]c1.Cc1ccc(cc1)S(=O)(=O)Cl 10=20;20,21=21,22;22,23=23
7089

---

[H:26][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:27])[H:28])[O:2][H:31])[H:29])[H:30].[H:22][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:19])([H:20])[H:21])[H:25])[H:24])[S:6](=[O:11])(=[O:5])[Cl:12])[H:23]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('3\tsigma\t1\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.c1ccc(cc1)[OH:10]>>Cc1ccc(cc1)[S:20](=O)([O-:21])([OH+:10]c2ccccc2)Cl 10=20;20,21=21
σ_C-C > π^*_S=O [CH3:11][c:10]1ccc(cc1)[S:20](=O)(=[O:21])Cl.c1ccc(cc1)O>>[CH3+:11].c1ccc(cc1)O.c1cc2cc[c:10]1[S:20]2(=O)([O-:21])Cl 10,11=10,20;20,21=21
7089

---

[H:26][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:27])[H:28])[O:2][H:31])[H:29])[H:30].[H:22][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:19])([H:20])[H:21])[H:25])[H:24])[S:6](=[O:11])(=[O:5])[Cl:12])[H:23]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('28\tsigma\t15\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.c1ccc(cc1)[OH:10]>>Cc1ccc(cc1)[S:20](=O)([O-:21])([OH+:10]c2ccccc2)Cl 10=20;20,21=21
σ_H-C > π^*_S=O [H:10][c:11]1ccccc1O.Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>[H:10][S:20](=O)(c1ccc(cc1)C)([O-:21])Cl.c1ccc([c+:11]c1)O 10,11=10,20;20,21=21
7089

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '29\tsigma\t8\t2; 7\tsigma\t6\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)[O@@H+]S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O@H+]c2c[cH-:23][cH:22][c:21]c2)Cl 10=20;20,21=21,22;22,23=23
7092

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '7\tpi\t8\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
n_N > π^*_C-C Cc1ccc(cc1)S(=O)([O-])([O@H+]c2c[cH:21][cH:20]cc2)Cl.C1=CC=[N:10]C=C1>>[cH-:21]=cc(=cc=[cH:20][N+:10]1=CC=CC=C1)[O@@H+]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
7092

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '7\tsigma\t28\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][c:20]1ccc(cc1)[O@@H+]S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H-:21].Cc1ccc(cc1)S(=O)([O-])([O@H+]c2cc[c:20](cc2)[N+:10]3=CC=CC=C3)Cl 10=20;20,21=21
7092

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '34\tsigma\t17\t2; 12\tsigma\t10\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-S [H:20][c:21]1cc(cc[c:22]1[S:23](=O)([O-])([O@H+]c2ccccc2)Cl)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1cc[c:22][c:21]c1.c1ccc(cc1)[O@@H+][S-:23](=O)([O-])Cl 10=20;20,21=21,22;22,23=23
7092

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '11\tpi\t10\t2; 12\tsigma\t13\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
n_N > π^*_O=S > σ^*_C:C Cc1cc[c:22]([cH:23]c1)[S:21](=[O:20])([O-])([O@H+]c2ccccc2)Cl.C1=CC=[N:10]C=C1>>Cc1c[cH-:23][c:22](=[S:21]([O-])([O@H+]c2ccccc2)([O:20][N+:10]3=CC=CC=C3)Cl)cc1 10=20;20,21=21,22;22,23=23
7092

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '15\tpi\t16\t2; 17\tpi\t12\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
n_N > π^*_C-C > π^*_C-C C[c:20]1[cH:21][cH:22][c:23](cc1)S(=O)([O-])([O@H+]c2ccccc2)Cl.C1=CC=[N:10]C=C1>>[cH:22]=[cH:21].C[c:20](=cc=[c-:23]S(=O)([O-])([O@H+]c1ccccc1)Cl)[N+:10]2=CC=CC=C2 10=20;20,21=21,22;22,23=23
7092

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O@+:21]([c:11]1cccc[cH:10]1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=NC=C1>>[H:20][cH:10]1cccc[c+:11]1[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
7092

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('17\tpi\t12\t2; 10\tpi\t11\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
π_S=O > π_C-C > σ^*_H-O [H:20][O@+:21](c1ccccc1)[S:12](=[O:13])([c:11]2[cH:10]cc(cc2)C)([O-])Cl.C1=CC=NC=C1>>[H:20][cH:10]=cc(=cc=[c:11]=[S:12]([O-])([O+:13])([O:21]c1ccccc1)Cl)C.C1=CC=NC=C1 10,11=10,20;12,13=11,12;20,21=21
7092

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tpi\t10\t2; 12\tsigma\t13\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
σ_C:C > π_O=S > σ^*_H-O [H:20][O@+:21](c1ccccc1)[S:11](=[O:10])([c:12]2ccc(c[cH:13]2)C)([O-])Cl.C1=CC=NC=C1>>[H:20][O:10][S:11](=[c:12]1ccc(c[cH+:13]1)C)([O-])([O:21]c2ccccc2)Cl.C1=CC=NC=C1 10,11=10,20;12,13=11,12;20,21=21
7092

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tpi\t10\t2; 20\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
n_Cl > π_O=S > σ^*_H-O [H:20][O@+:21](c1ccccc1)[S:11](=[O:10])(c2ccc(cc2)C)([O-])[Cl:12].C1=CC=NC=C1>>[H:20][O:10][S:11](=[Cl+:12])(c1ccc(cc1)C)([O-])[O:21]c2ccccc2.C1=CC=NC=C1 10,11=10,20;12=11;20,21=21
7092

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tpi\t23\t2; 22\tpi\t21\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
π_C=C > π_N=C > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.[CH:13]1=[CH:12][CH:11]=[N:10]C=C1>>[H:20][N:10]1[CH:11]=[CH:12][CH+:13]C=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10,11=10,20;12,13=11,12;20,21=21
7092

---

[H:28][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:27])[H:26])[O:12][S:1](=[O:11])([c:8]2[c:9]([c:10]([c:5]([c:6]([c:7]2[H:23])[H:22])[C:4]([H:19])([H:20])[H:21])[H:25])[H:24])([O-:2])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tpi\t13\t2; 14\tpi\t15\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(Oc2ccccc2)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])Oc2ccccc2.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C Cc1ccc(cc1)S(=O)([O-:10])(O[c:21]2[cH:20]cc[cH:23][cH:22]2)Cl>>[cH-:23]=cc=[cH:20][O:10]S(=O)(c1ccc(cc1)C)(O[c:21]=[cH:22])Cl 10=20;20,21=21,22;22,23=23
7095

---

[H:28][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:27])[H:26])[O:12][S:1](=[O:11])([c:8]2[c:9]([c:10]([c:5]([c:6]([c:7]2[H:23])[H:22])[C:4]([H:19])([H:20])[H:21])[H:25])[H:24])([O-:2])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '27\tsigma\t15\t2; 16\tpi\t17\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(Oc2ccccc2)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])Oc2ccccc2.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)OS(=O)(c2ccc(cc2)C)([O-:10])Cl>>[H:20][O:10]S(=O)(c1ccc(cc1)C)(Oc(=c[c:21]=[cH:22])c=[cH-:23])Cl 10=20;20,21=21,22;22,23=23
7095

---

[H:28][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:27])[H:26])[O:12][S:1](=[O:11])([c:8]2[c:9]([c:10]([c:5]([c:6]([c:7]2[H:23])[H:22])[C:4]([H:19])([H:20])[H:21])[H:25])[H:24])([O-:2])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(Oc2ccccc2)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])Oc2ccccc2.[Cl-:21] 10=20;20,21=21
n_O > σ^*_Cl-S Cc1ccc(cc1)[S:21](=O)([O-:10])(Oc2ccccc2)[Cl:20]>>Cc1ccc(cc1)[S-:21](=O)(Oc2ccccc2)[O:10][Cl:20] 10=20;20,21=21
7095

---

[H:28][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:27])[H:26])[O:12][S:1](=[O:11])([c:8]2[c:9]([c:10]([c:5]([c:6]([c:7]2[H:23])[H:22])[C:4]([H:19])([H:20])[H:21])[H:25])[H:24])([O-:2])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '28\tsigma\t16\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(Oc2ccccc2)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])Oc2ccccc2.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1)OS(=O)(c2ccc(cc2)C)([O-:10])Cl>>[H:20][O:10]S(=O)(c1ccc(cc1)C)(Oc2cc[c-:21]cc2)Cl 10=20;20,21=21
7095

---

[H:28][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:27])[H:26])[O:12][S:1](=[O:11])([c:8]2[c:9]([c:10]([c:5]([c:6]([c:7]2[H:23])[H:22])[C:4]([H:19])([H:20])[H:21])[H:25])[H:24])([O-:2])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tpi\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(Oc2ccccc2)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])Oc2ccccc2.[Cl-:21] 10=20;20,21=21
π_C-C > σ^*_S-Cl C[c:11]1[cH:10]cc(cc1)[S:20](=O)([O-])(Oc2ccccc2)[Cl:21]>>C[c+:11]=cc=c1c[cH:10][S:20]1(=O)([O-])Oc2ccccc2.[Cl-:21] 10,11=10,20;20,21=21
7095

---

[H:28][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:27])[H:26])[O:12][S:1](=[O:11])([c:8]2[c:9]([c:10]([c:5]([c:6]([c:7]2[H:23])[H:22])[C:4]([H:19])([H:20])[H:21])[H:25])[H:24])([O-:2])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(Oc2ccccc2)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])Oc2ccccc2.[Cl-:21] 10=20;20,21=21
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=[O:10])([O-])(Oc2ccccc2)[Cl:21]>>Cc1ccc(cc1)[S:20](#[O+:10])([O-])Oc2ccccc2.[Cl-:21] 10=20;20,21=21
7095

---

[H:28][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:27])[H:26])[O:12][S:1](=[O:11])([c:8]2[c:9]([c:10]([c:5]([c:6]([c:7]2[H:23])[H:22])[C:4]([H:19])([H:20])[H:21])[H:25])[H:24])([O-:2])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('27\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(Oc2ccccc2)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])Oc2ccccc2.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_S-Cl [H:10][c:11]1cccc(c1)O[S:20](=O)(c2ccc(cc2)C)([O-])[Cl:21]>>[H:10][S:20](=O)(c1ccc(cc1)C)([O-])Oc2ccc[c+:11]c2.[Cl-:21] 10,11=10,20;20,21=21
7095

---

[H:10028][c:10016]1[c:10017]([c:10018]([c:10013]([c:10014]([c:10015]1[H:10027])[H:10026])[O:10012][S:10001](=[O:10011])([c:10008]2[c:10009]([c:10010]([c:10005]([c:10006]([c:10007]2[H:10023])[H:10022])[C:10004]([H:10019])([H:10020])[H:10021])[H:10025])[H:10024])([O-:10002])[Cl:10003])[H:10030])[H:10029].[H:28][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:27])[H:26])[O:12][S:1](=[O:11])([c:8]2[c:9]([c:10]([c:5]([c:6]([c:7]2[H:23])[H:22])[C:4]([H:19])([H:20])[H:21])[H:25])[H:24])([O-:2])[Cl:3])[H:30])[H:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)S(=O)([O-])(Oc2ccccc2)Cl.Cc1ccc(cc1)[S:20](=O)([O-:10])(Oc2ccccc2)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])Oc2ccccc2.Cc1ccc(cc1)S(=O)([O-])(Oc2ccccc2)Cl.[Cl-:21] 10=20;20,21=21
σ_S-Cl > σ^*_S-Cl Cc1ccc(cc1)[S:10](=O)([O-])(Oc2ccccc2)[Cl:11].Cc1ccc(cc1)[S:20](=O)([O-])(Oc2ccccc2)[Cl:21]>>Cc1ccc(cc1)[S:10](=O)([O-])(Oc2ccccc2)[S:20](=O)(c3ccc(cc3)C)([O-])Oc4ccccc4.[Cl-:21].[Cl+:11] 10,11=10,20;20,21=21
7097

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '4\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
n_N > σ^*_C:C Cc1ccc(cc1)S(=O)([O-])([O@@H+][c:20]2cccc[cH:21]2)Cl.C1=CC=[N:10]C=C1>>Cc1ccc(cc1)S(=O)([O-])([O@@H+][c:20]2([cH-:21]cccc2)[N+:10]3=CC=CC=C3)Cl 10=20;20,21=21
7098

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '6\tsigma\t27\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][c:20]1cccc(c1)[O@H+]S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H-:21].Cc1ccc(cc1)S(=O)([O-])([O@@H+]c2ccc[c:20](c2)[N+:10]3=CC=CC=C3)Cl 10=20;20,21=21
7098

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '8\tpi\t7\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
n_N > π^*_C-C Cc1ccc(cc1)S(=O)([O-])([O@@H+]c2c[cH:20][cH:21]cc2)Cl.C1=CC=[N:10]C=C1>>[cH-:21]=cc=c(c=[cH:20][N+:10]1=CC=CC=C1)[O@H+]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
7098

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '2\tsigma\t1\t2; 10\tsigma\t20\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
n_N > σ^*_H-O > σ^*_S-Cl [H:20][O@@+:21](c1ccccc1)[S:22](=O)(c2ccc(cc2)C)([O-])[Cl:23].C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)[S:22](=O)(=[O+:21]c2ccccc2)[O-].[Cl-:23] 10=20;20,21=21,22;22,23=23
7098

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '14\tpi\t13\t2; 12\tsigma\t10\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
n_N > π^*_C-C > σ^*_C-S Cc1cc[c:22]([cH:21][cH:20]1)[S:23](=O)([O-])([O@@H+]c2ccccc2)Cl.C1=CC=[N:10]C=C1>>[cH:21]=[c:22]c=cc(=[cH:20][N+:10]1=CC=CC=C1)C.c1ccc(cc1)[O@H+][S-:23](=O)([O-])Cl 10=20;20,21=21,22;22,23=23
7098

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '12\tpi\t17\t2; 16\tsigma\t33\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
n_N > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][c:20](ccc1C)S(=O)([O-])([O@@H+]c2ccccc2)Cl.C1=CC=[N:10]C=C1>>[H-:23].[cH:21]=[c:22]c(=cc=[c:20]([N+:10]1=CC=CC=C1)S(=O)([O-])([O@@H+]c2ccccc2)Cl)C 10=20;20,21=21,22;22,23=23
7098

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '21\tpi\t22\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
n_N > π^*_C=C Cc1ccc(cc1)S(=O)([O-])([O@@H+]c2ccccc2)Cl.[CH:20]1=[CH:21]C=[N:10]C=C1>>Cc1ccc(cc1)S(=O)([O-])([O@@H+]c2ccccc2)Cl.[CH-:21]1C=[N+:10]2[CH:20]1C=C2 10=20;20,21=21
7098

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '25\tpi\t24\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
n_N > π^*_C=C Cc1ccc(cc1)S(=O)([O-])([O@@H+]c2ccccc2)Cl.C1=CC=[N:10][CH:21]=[CH:20]1>>Cc1ccc(cc1)S(=O)([O-])([O@@H+]c2ccccc2)Cl.[CH-:21]1[CH:20]2[N+:10]1=CC=C2 10=20;20,21=21
7098

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '38\tsigma\t21\t2; 25\tpi\t24\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=[N:10][CH:23]=[CH:22]1.Cc1ccc(cc1)S(=O)([O-])([O@@H+]c2ccccc2)Cl>>[H:20][N+:10]1=CC=[C:21]=[CH:22][CH-:23]1.Cc1ccc(cc1)S(=O)([O-])([O@@H+]c2ccccc2)Cl 10=20;20,21=21,22;22,23=23
7098

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('22\tpi\t21\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.[CH:11]1=[CH:10]C=NC=C1>>[H:20][CH:10]1C=NC=C[CH+:11]1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10,11=10,20;20,21=21
7098

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('27\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cccc(c1)[O@+:21]([H:20])S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=NC=C1>>[H:10][H:20].Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccc[c+:11]c2)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
7098

---

[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:27])[H:26])[O@+:1]([H:2])[S:10](=[O:11])([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:31])[H:32])[C:18]([H:35])([H:36])[H:37])[H:33])[H:34])([O-:19])[Cl:20])[H:30])[H:29].[H:38][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:42])[H:41])[H:40])[H:39]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('28\tsigma\t7\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]c2ccccc2)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1ccc(cc1)[O@+:21]([H:20])S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=NC=C1>>[H:10][H:20].Cc1ccc(cc1)S(=O)([O-])([O:21]c2cc[c+:11]cc2)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
7098

---

[H:28][c:10]1[c:11]([c:12]([c:13]([c:14]([c:9]1[C:8]([H:25])([H:26])[H:27])[H:31])[H:30])[S:6](=[O:15])(=[O:5])[Cl:16])[H:29].[H:21]/[C:3](=[C:4](/[H:22])\[C:7]([H:23])([H:24])[O-:2])/[C:1]([H:18])([H:19])[H:20].[Na+:17]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '7\tsigma\t4\t2')
n_O > π^*_S=O C/C=C/C[O-:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.[Na+]>>C/C=C/C[O:10][S:20](=O)(c1ccc(cc1)C)([O-:21])Cl.[Na+] 10=20;20,21=21
n_O > σ^*_C-C C/C=[CH:21]/[CH2:20][O-:10].Cc1ccc(cc1)S(=O)(=O)Cl.[Na+]>>[H]/[C-:21]=C/C.Cc1ccc(cc1)S(=O)(=O)Cl.[CH2:20]=[O:10].[Na+] 10=20;20,21=21
7101

---

[H:28][c:10]1[c:11]([c:12]([c:13]([c:14]([c:9]1[C:8]([H:25])([H:26])[H:27])[H:31])[H:30])[S:6](=[O:15])(=[O:5])[Cl:16])[H:29].[H:21]/[C:3](=[C:4](/[H:22])\[C:7]([H:23])([H:24])[O-:2])/[C:1]([H:18])([H:19])[H:20].[Na+:17]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '9\tpi\t14\t2; 13\tsigma\t30\t2')
n_O > π^*_S=O C/C=C/C[O-:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.[Na+]>>C/C=C/C[O:10][S:20](=O)(c1ccc(cc1)C)([O-:21])Cl.[Na+] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][c:20](ccc1S(=O)(=O)Cl)C.C/C=C/C[O-:10].[Na+]>>[H-:23].[cH:21]=[c:22]c(=cc=[c:20](C)[O:10]C/C=C/C)S(=O)(=O)Cl.[Na+] 10=20;20,21=21,22;22,23=23
7101

---

[H:28][c:10]1[c:11]([c:12]([c:13]([c:14]([c:9]1[C:8]([H:25])([H:26])[H:27])[H:31])[H:30])[S:6](=[O:15])(=[O:5])[Cl:16])[H:29].[H:21]/[C:3](=[C:4](/[H:22])\[C:7]([H:23])([H:24])[O-:2])/[C:1]([H:18])([H:19])[H:20].[Na+:17]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('10\tsigma\t9\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C/C=C/C[O-:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.[Na+]>>C/C=C/C[O:10][S:20](=O)(c1ccc(cc1)C)([O-:21])Cl.[Na+] 10=20;20,21=21
σ_C:C > π^*_S=O C/C=C/C[O-].C[c:11]1[cH:10]cc(cc1)[S:20](=O)(=[O:21])Cl.[Na+]>>C/C=C/C[O-].C[c+:11]1ccc2c[cH:10]1[S:20]2(=O)([O-:21])Cl.[Na+] 10,11=10,20;20,21=21
7101

---

[H:28][c:10]1[c:11]([c:12]([c:13]([c:14]([c:9]1[C:8]([H:25])([H:26])[H:27])[H:31])[H:30])[S:6](=[O:15])(=[O:5])[Cl:16])[H:29].[H:21]/[C:3](=[C:4](/[H:22])\[C:7]([H:23])([H:24])[O-:2])/[C:1]([H:18])([H:19])[H:20].[Na+:17]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('12\tpi\t13\t2; 14\tpi\t9\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C/C=C/C[O-:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.[Na+]>>C/C=C/C[O:10][S:20](=O)(c1ccc(cc1)C)([O-:21])Cl.[Na+] 10=20;20,21=21
π_C-C > π_C-C > π^*_S=O C/C=C/C[O-].C[c:13]1cc[c:10]([cH:11][cH:12]1)[S:20](=O)(=[O:21])Cl.[Na+]>>[cH:11]=[cH:12].C[c+:13]=cc=[c:10]=[S:20](=O)([O-:21])Cl.C/C=C/C[O-].[Na+] 10,11=10,20;12,13=11,12;20,21=21
7101

---

[H:25][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:28])([H:29])[H:30])[H:26])[H:27])[S:1](=[O:9])([O-:2])([O:8][C:7]([H:22])([H:23])/[C:6](=[C:5](\[H:20])/[C:4]([H:17])([H:18])[H:19])/[H:21])[Cl:3])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t17\t2')
n_O > σ^*_S-Cl C/C=C/CO[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>C/C=C/CO[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]/C=C/COS(=O)(c1ccc(cc1)C)([O-:10])Cl>>[H-:21].Cc1ccc(cc1)S2(=O)(OCC=C[CH2:20][O:10]2)Cl 10=20;20,21=21
7104

---

[H:25][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:28])([H:29])[H:30])[H:26])[H:27])[S:1](=[O:9])([O-:2])([O:8][C:7]([H:22])([H:23])/[C:6](=[C:5](\[H:20])/[C:4]([H:17])([H:18])[H:19])/[H:21])[Cl:3])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tpi\t10\t2; 1\tsigma\t8\t2')
n_O > σ^*_S-Cl C/C=C/CO[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>C/C=C/CO[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_S-O C/C=C/C[O:23][S:22](=O)([c:21]1ccc(c[cH:20]1)C)([O-:10])Cl>>C/C=C/C[O-:23].Cc1cc[c:21]=[S:22](=O)([O:10][cH:20]c1)Cl 10=20;20,21=21,22;22,23=23
7104

---

[H:25][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:28])([H:29])[H:30])[H:26])[H:27])[S:1](=[O:9])([O-:2])([O:8][C:7]([H:22])([H:23])/[C:6](=[C:5](\[H:20])/[C:4]([H:17])([H:18])[H:19])/[H:21])[Cl:3])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tpi\t11\t2; 10\tpi\t15\t2')
n_O > σ^*_S-Cl C/C=C/CO[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>C/C=C/CO[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C C/C=C/COS(=O)([c:22]1[cH:21][cH:20]c(c[cH:23]1)C)([O-:10])Cl>>[cH-:23]=cc(=[cH:20][O:10]S(=O)([c:22]=[cH:21])(OC/C=C/C)Cl)C 10=20;20,21=21,22;22,23=23
7104

---

[H:25][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:28])([H:29])[H:30])[H:26])[H:27])[S:1](=[O:9])([O-:2])([O:8][C:7]([H:22])([H:23])/[C:6](=[C:5](\[H:20])/[C:4]([H:17])([H:18])[H:19])/[H:21])[Cl:3])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '26\tsigma\t14\t2; 13\tsigma\t12\t2')
n_O > σ^*_S-Cl C/C=C/CO[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>C/C=C/CO[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1cc(c[cH:23][c:22]1C)S(=O)([O-:10])(OC/C=C/C)Cl>>[H:20][O:10]S(=O)(c1c[cH-:23][c:22]([c:21]c1)C)(OC/C=C/C)Cl 10=20;20,21=21,22;22,23=23
7104

---

[H:25][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:28])([H:29])[H:30])[H:26])[H:27])[S:1](=[O:9])([O-:2])([O:8][C:7]([H:22])([H:23])/[C:6](=[C:5](\[H:20])/[C:4]([H:17])([H:18])[H:19])/[H:21])[Cl:3])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t16\t2')
n_O > σ^*_S-Cl C/C=C/CO[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>C/C=C/CO[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C C/C=C/COS(=O)(c1cc[c:20](cc1)[CH3:21])([O-:10])Cl>>[CH3-:21].C/C=C/COS1(=O)(c2cc[c:20](cc2)[O:10]1)Cl 10=20;20,21=21
7104

---

[H:25][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:28])([H:29])[H:30])[H:26])[H:27])[S:1](=[O:9])([O-:2])([O:8][C:7]([H:22])([H:23])/[C:6](=[C:5](\[H:20])/[C:4]([H:17])([H:18])[H:19])/[H:21])[Cl:3])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tpi\t13\t2; 16\tsigma\t28\t2')
n_O > σ^*_S-Cl C/C=C/CO[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>C/C=C/CO[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][CH2:22][c:21]1ccc(c[cH:20]1)S(=O)([O-:10])(OC/C=C/C)Cl>>[H-:23].C/C=C/COS1(=O)(c(=cc=[c:21]=[CH2:22])c[cH:20][O:10]1)Cl 10=20;20,21=21,22;22,23=23
7104

---

[H:25][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:28])([H:29])[H:30])[H:26])[H:27])[S:1](=[O:9])([O-:2])([O:8][C:7]([H:22])([H:23])/[C:6](=[C:5](\[H:20])/[C:4]([H:17])([H:18])[H:19])/[H:21])[Cl:3])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t7\t2')
n_O > σ^*_S-Cl C/C=C/CO[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>C/C=C/CO[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](/C=C/C)OS(=O)(c1ccc(cc1)C)([O-:10])Cl>>[H:20][O:10]S(=O)(c1ccc(cc1)C)(O[CH-:21]/C=C/C)Cl 10=20;20,21=21
7104

---

[H:25][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:28])([H:29])[H:30])[H:26])[H:27])[S:1](=[O:9])([O-:2])([O:8][C:7]([H:22])([H:23])/[C:6](=[C:5](\[H:20])/[C:4]([H:17])([H:18])[H:19])/[H:21])[Cl:3])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tpi\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl C/C=C/CO[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>C/C=C/CO[S:20](=O)(=[O:10])c1ccc(cc1)C.[Cl-:21] 10=20;20,21=21
π_C=C > σ^*_S-Cl C/[CH:11]=[CH:10]/CO[S:20](=O)(c1ccc(cc1)C)([O-])[Cl:21]>>C[CH+:11][CH:10]1CO[S:20]1(=O)(c2ccc(cc2)C)[O-].[Cl-:21] 10,11=10,20;20,21=21
7104

---

[H:10025][c:10012]1[c:10011]([c:10010]([c:10015]([c:10014]([c:10013]1[C:10016]([H:10028])([H:10029])[H:10030])[H:10026])[H:10027])[S:10001](=[O:10009])([O-:10002])([O:10008][C:10007]([H:10022])([H:10023])/[C:10006](=[C:10005](\[H:10020])/[C:10004]([H:10017])([H:10018])[H:10019])/[H:10021])[Cl:10003])[H:10024].[H:25][c:12]1[c:11]([c:10]([c:15]([c:14]([c:13]1[C:16]([H:28])([H:29])[H:30])[H:26])[H:27])[S:1](=[O:9])([O-:2])([O:8][C:7]([H:22])([H:23])/[C:6](=[C:5](\[H:20])/[C:4]([H:17])([H:18])[H:19])/[H:21])[Cl:3])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tpi\t10009\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl C/C=C/COS(=O)(c1ccc(cc1)C)([O-])Cl.C/C=C/CO[S:20](=O)(c1ccc(cc1)C)([O-:10])[Cl:21]>>C/C=C/CO[S:20](=O)(=[O:10])c1ccc(cc1)C.C/C=C/COS(=O)(c1ccc(cc1)C)([O-])Cl.[Cl-:21] 10=20;20,21=21
π_S=O > σ^*_S-Cl C/C=C/CO[S:10](=[O:11])(c1ccc(cc1)C)([O-])Cl.C/C=C/CO[S:20](=O)(c1ccc(cc1)C)([O-])[Cl:21]>>C/C=C/CO[S:20](=O)(c1ccc(cc1)C)([O-])[S:10](c2ccc(cc2)C)([O-])([O+:11])(OC/C=C/C)Cl.[Cl-:21] 10,11=10,20;20,21=21
7106

---

[H:29][C:1]([H:30])([H:31])[C@:3]([H:4])([C:7]([H:32])([H:33])[C:8]([H:34])([H:35])[O:9][H:36])[O:10][S:6](=[O:11])(=[O:5])[C:12]([F:13])([F:14])[F:15].[H:37][C:16]([H:38])([H:39])[C@:17]([H:18])([C:19]([H:40])([H:41])[C:20]([H:42])([H:43])[O:2][H:44])[O:21][S:22](=[O:23])(=[O:24])[C:25]([F:26])([F:27])[F:28]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '1\tsigma\t29\t2')
n_O > π^*_S=O C[C@H](CCO)O[S:20](=O)(=[O:21])C(F)(F)F.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>C[C@H](CCO)O[S:20](=O)(C(F)(F)F)([O-:21])[OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@H](CCO)OS(=O)(=O)C(F)(F)F.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>[H-:21].C[C@H](CC[OH+:10][CH2:20][C@H](CCO)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
7107

---

[H:29][C:1]([H:30])([H:31])[C@:3]([H:4])([C:7]([H:32])([H:33])[C:8]([H:34])([H:35])[O:9][H:36])[O:10][S:6](=[O:11])(=[O:5])[C:12]([F:13])([F:14])[F:15].[H:37][C:16]([H:38])([H:39])[C@:17]([H:18])([C:19]([H:40])([H:41])[C:20]([H:42])([H:43])[O:2][H:44])[O:21][S:22](=[O:23])(=[O:24])[C:25]([F:26])([F:27])[F:28]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '36\tsigma\t9\t2; 8\tsigma\t34\t2')
n_O > π^*_S=O C[C@H](CCO)O[S:20](=O)(=[O:21])C(F)(F)F.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>C[C@H](CCO)O[S:20](=O)(C(F)(F)F)([O-:21])[OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-H [H:23][CH:22](C[C@@H](C)OS(=O)(=O)C(F)(F)F)[O:21][H:20].C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>[H-:23].[H:20][OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F.C[C@H](C[CH:22]=[O:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
7107

---

[H:29][C:1]([H:30])([H:31])[C@:3]([H:4])([C:7]([H:32])([H:33])[C:8]([H:34])([H:35])[O:9][H:36])[O:10][S:6](=[O:11])(=[O:5])[C:12]([F:13])([F:14])[F:15].[H:37][C:16]([H:38])([H:39])[C@:17]([H:18])([C:19]([H:40])([H:41])[C:20]([H:42])([H:43])[O:2][H:44])[O:21][S:22](=[O:23])(=[O:24])[C:25]([F:26])([F:27])[F:28]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '40\tsigma\t19\t2; 17\tsigma\t18\t2')
n_O > π^*_S=O C[C@H](CCO)O[S:20](=O)(=[O:21])C(F)(F)F.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>C[C@H](CCO)O[S:20](=O)(C(F)(F)F)([O-:21])[OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](C[OH:10])[C@@:22]([H:23])(C)OS(=O)(=O)C(F)(F)F.C[C@H](CCO)OS(=O)(=O)C(F)(F)F>>[H-:23].[H:20][OH+:10]C[CH:21]=[C@@:22](C)OS(=O)(=O)C(F)(F)F.C[C@H](CCO)OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
7107

---

[H:29][C:1]([H:30])([H:31])[C@:3]([H:4])([C:7]([H:32])([H:33])[C:8]([H:34])([H:35])[O:9][H:36])[O:10][S:6](=[O:11])(=[O:5])[C:12]([F:13])([F:14])[F:15].[H:37][C:16]([H:38])([H:39])[C@:17]([H:18])([C:19]([H:40])([H:41])[C:20]([H:42])([H:43])[O:2][H:44])[O:21][S:22](=[O:23])(=[O:24])[C:25]([F:26])([F:27])[F:28]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '19\tsigma\t20\t2')
n_O > π^*_S=O C[C@H](CCO)O[S:20](=O)(=[O:21])C(F)(F)F.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>C[C@H](CCO)O[S:20](=O)(C(F)(F)F)([O-:21])[OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > σ^*_C-C C[C@H](CCO)OS(=O)(=O)C(F)(F)F.C[C@H]([CH2:20][CH2:21][OH:10])OS(=O)(=O)C(F)(F)F>>C[C@H](CCO)OS(=O)(=O)C(F)(F)F.C[C@H]([CH2:20][OH+:10][CH2-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
7107

---

[H:29][C:1]([H:30])([H:31])[C@:3]([H:4])([C:7]([H:32])([H:33])[C:8]([H:34])([H:35])[O:9][H:36])[O:10][S:6](=[O:11])(=[O:5])[C:12]([F:13])([F:14])[F:15].[H:37][C:16]([H:38])([H:39])[C@:17]([H:18])([C:19]([H:40])([H:41])[C:20]([H:42])([H:43])[O:2][H:44])[O:21][S:22](=[O:23])(=[O:24])[C:25]([F:26])([F:27])[F:28]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '36\tsigma\t9\t2')
n_O > π^*_S=O C[C@H](CCO)O[S:20](=O)(=[O:21])C(F)(F)F.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>C[C@H](CCO)O[S:20](=O)(C(F)(F)F)([O-:21])[OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>[H:20][OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F.C[C@H](CC[O-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
7107

---

[H:29][C:1]([H:30])([H:31])[C@:3]([H:4])([C:7]([H:32])([H:33])[C:8]([H:34])([H:35])[O:9][H:36])[O:10][S:6](=[O:11])(=[O:5])[C:12]([F:13])([F:14])[F:15].[H:37][C:16]([H:38])([H:39])[C@:17]([H:18])([C:19]([H:40])([H:41])[C:20]([H:42])([H:43])[O:2][H:44])[O:21][S:22](=[O:23])(=[O:24])[C:25]([F:26])([F:27])[F:28]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsigma\t20\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C[C@H](CCO)O[S:20](=O)(=[O:21])C(F)(F)F.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>C[C@H](CCO)O[S:20](=O)(C(F)(F)F)([O-:21])[OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_O-C > π^*_S=O C[C@H](CCO)O[S:20](=O)(=[O:21])C(F)(F)F.C[C@H](C[CH2:11][OH:10])OS(=O)(=O)C(F)(F)F>>C[C@H](C[CH2+:11])OS(=O)(=O)C(F)(F)F.C[C@H](CCO)O[S:20](=O)(C(F)(F)F)([OH:10])[O-:21] 10,11=10,20;20,21=21
7107

---

[H:29][C:1]([H:30])([H:31])[C@:3]([H:4])([C:7]([H:32])([H:33])[C:8]([H:34])([H:35])[O:9][H:36])[O:10][S:6](=[O:11])(=[O:5])[C:12]([F:13])([F:14])[F:15].[H:37][C:16]([H:38])([H:39])[C@:17]([H:18])([C:19]([H:40])([H:41])[C:20]([H:42])([H:43])[O:2][H:44])[O:21][S:22](=[O:23])(=[O:24])[C:25]([F:26])([F:27])[F:28]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('26\tsp3\tNone\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C[C@H](CCO)O[S:20](=O)(=[O:21])C(F)(F)F.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>C[C@H](CCO)O[S:20](=O)(C(F)(F)F)([O-:21])[OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_F > π^*_S=O C[C@H](CCO)O[S:20](=O)(=[O:21])C(F)(F)F.C[C@H](CCO)OS(=O)(=O)C([F:10])(F)F>>C[C@H](CCO)OS(=O)(=O)C(F)(F)[F+:10][S:20](=O)(C(F)(F)F)([O-:21])O[C@H](C)CCO 10=20;20,21=21
7107

---

[H:29][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:26])([H:27])[H:28])[H:32])[H:31])[S:6](=[O:11])(=[O:5])[Cl:12])[H:30].[H:33][C:13]([H:34])([H:35])[C@:14]([H:15])([C:16]([H:36])([H:37])[C:17]([H:38])([H:39])[O:2][H:40])[O:18][S:19](=[O:20])(=[O:21])[C:22]([F:23])([F:24])[F:25]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '8\tpi\t9\t2; 10\tpi\t3\t2')
n_O > π^*_S=O Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)[S:20](=O)([O-:21])([OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C C[c:23]1cc[c:20]([cH:21][cH:22]1)S(=O)(=O)Cl.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>[cH:21]=[cH:22].C[c-:23]=cc=[c:20]([OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(=O)Cl 10=20;20,21=21,22;22,23=23
7110

---

[H:29][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:26])([H:27])[H:28])[H:32])[H:31])[S:6](=[O:11])(=[O:5])[Cl:12])[H:30].[H:33][C:13]([H:34])([H:35])[C@:14]([H:15])([C:16]([H:36])([H:37])[C:17]([H:38])([H:39])[O:2][H:40])[O:18][S:19](=[O:20])(=[O:21])[C:22]([F:23])([F:24])[F:25]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('9\tsigma\t10\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)[S:20](=O)([O-:21])([OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
σ_C:C > π^*_S=O Cc1ccc([cH:10][cH:11]1)[S:20](=O)(=[O:21])Cl.C[C@H](CCO)OS(=O)(=O)C(F)(F)F>>Cc1ccc2[cH:10]([cH+:11]1)[S:20]2(=O)([O-:21])Cl.C[C@H](CCO)OS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21
7110

---

[H:29][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:26])([H:27])[H:28])[H:32])[H:31])[S:6](=[O:11])(=[O:5])[Cl:12])[H:30].[H:33][C:13]([H:34])([H:35])[C@:14]([H:15])([C:16]([H:36])([H:37])[C:17]([H:38])([H:39])[O:2][H:40])[O:18][S:19](=[O:20])(=[O:21])[C:22]([F:23])([F:24])[F:25]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('38\tsigma\t17\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)[S:20](=O)([O-:21])([OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
σ_H-C > π^*_S=O [H:10][CH:11](C[C@@H](C)OS(=O)(=O)C(F)(F)F)O.Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>[H:10][S:20](=O)(c1ccc(cc1)C)([O-:21])Cl.C[C@H](C[CH+:11]O)OS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21
7110

---

[H:10029][c:10004]1[c:10007]([c:10008]([c:10009]([c:10010]([c:10003]1[C:10001]([H:10026])([H:10027])[H:10028])[H:10032])[H:10031])[S:10006](=[O:10011])(=[O:10005])[Cl:10012])[H:10030].[H:29][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:26])([H:27])[H:28])[H:32])[H:31])[S:6](=[O:11])(=[O:5])[Cl:12])[H:30].[H:33][C:13]([H:34])([H:35])[C@:14]([H:15])([C:16]([H:36])([H:37])[C:17]([H:38])([H:39])[O:2][H:40])[O:18][S:19](=[O:20])(=[O:21])[C:22]([F:23])([F:24])[F:25]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('10006\tsigma\t10012\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)Cl.Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)Cl.Cc1ccc(cc1)[S:20](=O)([O-:21])([OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
σ_S-Cl > π^*_S=O Cc1ccc(cc1)[S:10](=O)(=O)[Cl:11].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl.C[C@H](CCO)OS(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)[S:10](=O)(=O)[S:20](=O)(c2ccc(cc2)C)([O-:21])Cl.C[C@H](CCO)OS(=O)(=O)C(F)(F)F.[Cl+:11] 10,11=10,20;20,21=21
7112

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '1\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_N > σ^*_O-H [H:21][O@+:20](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H-:21].Cc1ccc(cc1)S(=O)([O-])([O@+:20](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)[N+:10]2=CC=CC=C2)Cl 10=20;20,21=21
7113

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '4\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_N > σ^*_C-C Cc1ccc(cc1)S(=O)([O-])([O@H+][CH2:20][CH2:21][C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.C1=CC=[N:10]C=C1>>Cc1ccc(cc1)S(=O)([O-])([O@H+][CH2:20][N+:10]2=CC=CC=C2)Cl.C[C@H]([CH2-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
7113

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '7\tsigma\t6\t2; 5\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C@@:21](C)([CH2:22][CH2:23][O@@H+]S(=O)(c1ccc(cc1)C)([O-])Cl)OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O@H+][CH2-:23])Cl.C[C@:21](=[CH2:22])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
7113

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '8\tsigma\t37\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20][C@H](CC[O@@H+]S(=O)(c1ccc(cc1)C)([O-])Cl)OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H-:21].Cc1ccc(cc1)S(=O)([O-])([O@H+]CC[C@@H]([CH2:20][N+:10]2=CC=CC=C2)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
7113

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '24\tpi\t19\t2; 17\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_N > π^*_C-C > σ^*_S-O Cc1cc[c:21]([cH:20]c1)[S:22](=O)([O-])([O@H+:23]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.C1=CC=[N:10]C=C1>>Cc(=cc=[c:21]=[S:22](=O)([O-])Cl)c=[cH:20][N+:10]1=CC=CC=C1.C[C@H](CC[OH:23])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
7113

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '41\tsigma\t21\t2; 20\tsigma\t19\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][c:23](ccc1C)S(=O)([O-])([O@H+]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1c[cH][c-:23]([cH:22][c:21]1)S(=O)([O-])([O@H+]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21,22;22,23=23
7113

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '24\tpi\t19\t2; 20\tpi\t21\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_N > π^*_C-C > π^*_C-C Cc1[cH:23][cH:22][c:21]([cH:20]c1)S(=O)([O-])([O@H+]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.C1=CC=[N:10]C=C1>>[cH-:23]=c(C)c=[cH:20][N+:10]1=CC=CC=C1.[cH:22]=[c:21]S(=O)([O-])([O@H+]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21,22;22,23=23
7113

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '24\tpi\t19\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_N > π^*_C-C Cc1cc[c:21]([cH:20]c1)S(=O)([O-])([O@H+]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.C1=CC=[N:10]C=C1>>Cc(=cc=[c-:21]S(=O)([O-])([O@H+]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl)c=[cH:20][N+:10]1=CC=CC=C1 10=20;20,21=21
7113

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '41\tsigma\t21\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][c:21]1cc(ccc1C)S(=O)([O-])([O@H+]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(c[c-:21]1)S(=O)([O-])([O@H+]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
7113

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '48\tsigma\t29\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=CC=C[N:10]=C1.Cc1ccc(cc1)S(=O)([O-])([O@H+]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl>>[H:20][N+:10]1=C[C-:21]=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O@H+]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
7113

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t8\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21](CC[C@@H:10]([CH3:11])OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=NC=C1>>[H][C@@:10]([H:20])(CC[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl)OS(=O)(=O)C(F)(F)F.[CH3+:11].C1=CC=NC=C1 10,11=10,20;20,21=21
7113

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t9\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
σ_S-O > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)[O:11][S:10](=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=NC=C1>>[H:20][S:10](=O)(=O)C(F)(F)F.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)[O+:11])Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
7113

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('26\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-:10])Cl.C1=CC=NC=C1>>[H:20][O:10]S(=O)(c1ccc(cc1)C)([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.C1=CC=NC=C1 10=20;20,21=21
7113

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('30\tsigma\t29\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=[CH:11][CH:10]=NC=C1>>[H:20][CH:10]=NC=CC=[CH+:11].Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10,11=10,20;20,21=21
7113

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('31\tsigma\t3\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
σ_C-N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:11][CH:10]=C1>>[H:20][CH:10]=CC=CC=[N+:11].Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10,11=10,20;20,21=21
7113

---

[H:10041][c:10021]1[c:10020]([c:10019]([c:10024]([c:10023]([c:10022]1[C:10025]([H:10044])([H:10045])[H:10046])[H:10042])[H:10043])[S:10017](=[O:10018])([O-:10026])([O@+:10001]([H:10002])[C:10004]([H:10033])([H:10034])[C:10005]([H:10035])([H:10036])[C@@:10006]([H:10007])([C:10008]([H:10037])([H:10038])[H:10039])[O:10009][S:10010](=[O:10011])(=[O:10012])[C:10013]([F:10014])([F:10015])[F:10016])[Cl:10027])[H:10040].[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10001\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.Cc1ccc(cc1)S(=O)([O-])([O@H+]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O@H+]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.Cc1ccc(cc1)S(=O)([O-])([O@H+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.C1=CC=NC=C1>>[H][O@+2:10]([H:20])(CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.C1=CC=NC=C1 10=20;20,21=21
7115

---

[H:29][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:26])([H:27])[H:28])[H:32])[H:31])[S:1](=[O:11])([O-:2])([O:12][C:13]([H:33])([H:34])[C:14]([H:35])([H:36])[C@@:15]([H:16])([C:17]([H:37])([H:38])[H:39])[O:18][S:19](=[O:20])(=[O:21])[C:22]([F:23])([F:24])[F:25])[Cl:3])[H:30]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tpi\t6\t2; 5\tsigma\t4\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)C(F)(F)F.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C [CH3:23][c:22]1[cH:21][cH:20]c(cc1)S(=O)([O-:10])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl>>[CH3-:23].[cH:21]=[c:22]c=cc1[cH:20][O:10]S1(=O)(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21,22;22,23=23
7116

---

[H:29][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:26])([H:27])[H:28])[H:32])[H:31])[S:1](=[O:11])([O-:2])([O:12][C:13]([H:33])([H:34])[C:14]([H:35])([H:36])[C@@:15]([H:16])([C:17]([H:37])([H:38])[H:39])[O:18][S:19](=[O:20])(=[O:21])[C:22]([F:23])([F:24])[F:25])[Cl:3])[H:30]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tpi\t5\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)C(F)(F)F.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C C[c:21]1ccc(c[cH:20]1)S(=O)([O-:10])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl>>C[c-:21]=cc=c1c[cH:20][O:10]S1(=O)(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
7116

---

[H:29][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:26])([H:27])[H:28])[H:32])[H:31])[S:1](=[O:11])([O-:2])([O:12][C:13]([H:33])([H:34])[C:14]([H:35])([H:36])[C@@:15]([H:16])([C:17]([H:37])([H:38])[H:39])[O:18][S:19](=[O:20])(=[O:21])[C:22]([F:23])([F:24])[F:25])[Cl:3])[H:30]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '35\tsigma\t14\t2; 13\tsigma\t33\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)C(F)(F)F.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]([CH:22]([H:23])OS(=O)(c1ccc(cc1)C)([O-:10])Cl)[C@@H](C)OS(=O)(=O)C(F)(F)F>>[H-:23].[H:20][O:10]S(=O)(c1ccc(cc1)C)(O[CH:22]=[CH:21][C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21,22;22,23=23
7116

---

[H:29][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:26])([H:27])[H:28])[H:32])[H:31])[S:1](=[O:11])([O-:2])([O:12][C:13]([H:33])([H:34])[C:14]([H:35])([H:36])[C@@:15]([H:16])([C:17]([H:37])([H:38])[H:39])[O:18][S:19](=[O:20])(=[O:21])[C:22]([F:23])([F:24])[F:25])[Cl:3])[H:30]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t35\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)C(F)(F)F.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](COS(=O)(c1ccc(cc1)C)([O-:10])Cl)[C@@H](C)OS(=O)(=O)C(F)(F)F>>[H-:21].Cc1ccc(cc1)S2(=O)(OC[CH:20]([O:10]2)[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
7116

---

[H:29][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:26])([H:27])[H:28])[H:32])[H:31])[S:1](=[O:11])([O-:2])([O:12][C:13]([H:33])([H:34])[C:14]([H:35])([H:36])[C@@:15]([H:16])([C:17]([H:37])([H:38])[H:39])[O:18][S:19](=[O:20])(=[O:21])[C:22]([F:23])([F:24])[F:25])[Cl:3])[H:30]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tpi\t5\t2; 4\tsigma\t26\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)C(F)(F)F.[Cl-:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_S-Cl [H:13][CH2:12][c:11]1ccc(c[cH:10]1)[S:20](=O)([O-])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)[Cl:21]>>[H+:13].C[C@H](CCO[S:20]1(=O)([cH:10]cc1=cc=[c:11]=[CH2:12])[O-])OS(=O)(=O)C(F)(F)F.[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
7116

---

[H:29][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:26])([H:27])[H:28])[H:32])[H:31])[S:1](=[O:11])([O-:2])([O:12][C:13]([H:33])([H:34])[C:14]([H:35])([H:36])[C@@:15]([H:16])([C:17]([H:37])([H:38])[H:39])[O:18][S:19](=[O:20])(=[O:21])[C:22]([F:23])([F:24])[F:25])[Cl:3])[H:30]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tpi\t10\t2; 9\tsigma\t31\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)C(F)(F)F.[Cl-:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_S-Cl [H:13][c:12]1[cH:11][c:10](ccc1[S:20](=O)([O-])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)[Cl:21])C>>[H+:13].[cH:11]=[c:12]c1cc[c:10]([S:20]1(=O)([O-])OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)C.[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
7116

---

[H:29][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:26])([H:27])[H:28])[H:32])[H:31])[S:1](=[O:11])([O-:2])([O:12][C:13]([H:33])([H:34])[C:14]([H:35])([H:36])[C@@:15]([H:16])([C:17]([H:37])([H:38])[H:39])[O:18][S:19](=[O:20])(=[O:21])[C:22]([F:23])([F:24])[F:25])[Cl:3])[H:30]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('20\tpi\t19\t2; 18\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)C(F)(F)F.[Cl-:21] 10=20;20,21=21
n_O > π_O=S > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-])(OCC[C@@H](C)[O:12][S:11](=[O:10])(=O)C(F)(F)F)[Cl:21]>>Cc1ccc(cc1)[S:20]2(=O)(OCC[C@H]([O+:12]=[S:11](=O)([O:10]2)C(F)(F)F)C)[O-].[Cl-:21] 10,11=10,20;12=11;20,21=21
7116

---

[H:29][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:26])([H:27])[H:28])[H:32])[H:31])[S:1](=[O:11])([O-:2])([O:12][C:13]([H:33])([H:34])[C:14]([H:35])([H:36])[C@@:15]([H:16])([C:17]([H:37])([H:38])[H:39])[O:18][S:19](=[O:20])(=[O:21])[C:22]([F:23])([F:24])[F:25])[Cl:3])[H:30]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('35\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)[S:20](=O)([O-:10])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)C(F)(F)F.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_S-Cl [H:10][CH:11](CO[S:20](=O)(c1ccc(cc1)C)([O-])[Cl:21])[C@@H](C)OS(=O)(=O)C(F)(F)F>>[H:10][S:20](=O)(c1ccc(cc1)C)([O-])OC[CH+:11][C@@H](C)OS(=O)(=O)C(F)(F)F.[Cl-:21] 10,11=10,20;20,21=21
7116

---

[H:10029][c:10006]1[c:10007]([c:10008]([c:10009]([c:10010]([c:10005]1[C:10004]([H:10026])([H:10027])[H:10028])[H:10032])[H:10031])[S:10001](=[O:10011])([O-:10002])([O:10012][C:10013]([H:10033])([H:10034])[C:10014]([H:10035])([H:10036])[C@@:10015]([H:10016])([C:10017]([H:10037])([H:10038])[H:10039])[O:10018][S:10019](=[O:10020])(=[O:10021])[C:10022]([F:10023])([F:10024])[F:10025])[Cl:10003])[H:10030].[H:29][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:26])([H:27])[H:28])[H:32])[H:31])[S:1](=[O:11])([O-:2])([O:12][C:13]([H:33])([H:34])[C:14]([H:35])([H:36])[C@@:15]([H:16])([C:17]([H:37])([H:38])[H:39])[O:18][S:19](=[O:20])(=[O:21])[C:22]([F:23])([F:24])[F:25])[Cl:3])[H:30]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10012\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)S(=O)([O-])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.Cc1ccc(cc1)[S:20](=O)([O-:10])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)C(F)(F)F.Cc1ccc(cc1)S(=O)([O-])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.[Cl-:21] 10=20;20,21=21
σ_S-O > σ^*_S-Cl Cc1ccc(cc1)[S:10](=O)([O-])([O:11]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.Cc1ccc(cc1)[S:20](=O)([O-])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)([O-])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)[S:10](=O)(c2ccc(cc2)C)([O-])Cl.C[C@H](CC[O+:11])OS(=O)(=O)C(F)(F)F.[Cl-:21] 10,11=10,20;20,21=21
7118

---

[H:10029][c:10006]1[c:10007]([c:10008]([c:10009]([c:10010]([c:10005]1[C:10004]([H:10026])([H:10027])[H:10028])[H:10032])[H:10031])[S:10001](=[O:10011])([O-:10002])([O:10012][C:10013]([H:10033])([H:10034])[C:10014]([H:10035])([H:10036])[C@@:10015]([H:10016])([C:10017]([H:10037])([H:10038])[H:10039])[O:10018][S:10019](=[O:10020])(=[O:10021])[C:10022]([F:10023])([F:10024])[F:10025])[Cl:10003])[H:10030].[H:29][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:26])([H:27])[H:28])[H:32])[H:31])[S:1](=[O:11])([O-:2])([O:12][C:13]([H:33])([H:34])[C:14]([H:35])([H:36])[C@@:15]([H:16])([C:17]([H:37])([H:38])[H:39])[O:18][S:19](=[O:20])(=[O:21])[C:22]([F:23])([F:24])[F:25])[Cl:3])[H:30]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)S(=O)([O-])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.Cc1ccc(cc1)[S:20](=O)([O-:10])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)C(F)(F)F.Cc1ccc(cc1)S(=O)([O-])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.[Cl-:21] 10=20;20,21=21
σ_Cl-S > σ^*_S-Cl Cc1ccc(cc1)[S:11](=O)([O-])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)[Cl:10].Cc1ccc(cc1)[S:20](=O)([O-])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)[Cl:21]>>Cc1ccc(cc1)[S+:11](=O)([O-])OCC[C@@H](C)OS(=O)(=O)C(F)(F)F.Cc1ccc(cc1)[S:20](=O)([O-])(OCC[C@@H](C)OS(=O)(=O)C(F)(F)F)[Cl:10].[Cl-:21] 10,11=10,20;20,21=21
7118

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_N > σ^*_H-O > σ^*_C-C [H:20][O@@+:21]([CH2:22][CH2:23][C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O+:21]=[CH2:22])Cl.C[C@H]([CH2-:23])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
7119

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '6\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_N > σ^*_C-O Cc1ccc(cc1)S(=O)([O-])([O@@H+]CC[C@@H:20](C)[O:21]S(=O)(=O)C(F)(F)F)Cl.C1=CC=[N:10]C=C1>>Cc1ccc(cc1)S(=O)([O-])([O@@H+]CC[C@H:20](C)[N+:10]2=CC=CC=C2)Cl.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
7119

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '7\tsigma\t6\t2; 9\tsigma\t10\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_O-S [H:20][C@@:21](C)(CC[O@H+]S(=O)(c1ccc(cc1)C)([O-])Cl)[O:22][S:23](=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O@@H+]CC[C@:21](=[O:22])C)Cl.C(F)(F)(F)[S-:23](=O)=O 10=20;20,21=21,22;22,23=23
7119

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '17\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_N > σ^*_S-O Cc1ccc(cc1)[S:20](=O)([O-])([O@@H+:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.C1=CC=[N:10]C=C1>>Cc1ccc(cc1)[S:20](=O)([N+:10]2=CC=CC=C2)([O-])Cl.C[C@H](CC[OH:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
7119

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '2\tsigma\t1\t2; 17\tsigma\t26\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_N > σ^*_H-O > σ^*_S-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)[S:22](=O)(c1ccc(cc1)C)([O-:23])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)[S:22](=O)(=[O+:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.[O-2:23] 10=20;20,21=21,22;22,23=23
7119

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '22\tsigma\t25\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_N > σ^*_C-C [CH3:21][c:20]1ccc(cc1)S(=O)([O-])([O@@H+]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.C1=CC=[N:10]C=C1>>[CH3-:21].C[C@H](CC[O@H+]S(=O)(c1cc[c:20](cc1)[N+:10]2=CC=CC=C2)([O-])Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
7119

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '28\tsigma\t32\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_N > σ^*_C-C Cc1ccc(cc1)S(=O)([O-])([O@@H+]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.[CH:20]1=CC=[N:10]C=[CH:21]1>>Cc1ccc(cc1)S(=O)([O-])([O@@H+]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.[CH-:21]=C[N+:10]1=CC=[CH:20]1 10=20;20,21=21
7119

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '31\tpi\t32\t2; 28\tpi\t29\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_N > π^*_C=C > π^*_C=C Cc1ccc(cc1)S(=O)([O-])([O@@H+]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.[CH:22]1=[CH:23]C=[N:10][CH:20]=[CH:21]1>>Cc1ccc(cc1)S(=O)([O-])([O@@H+]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.[CH-:23]1[CH:22]=[CH:21][CH:20]=[N+:10]=C1 10=20;20,21=21,22;22,23=23
7119

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=[O:10])(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=NC=C1>>[H:20][O+:10]=S(=O)(C(F)(F)F)O[C@H](C)CC[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=NC=C1 10=20;20,21=21
7119

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tpi\t30\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
π_N=C > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=C[CH:11]=[N:10]C=C1>>[H:20][N:10]1C=CC=C[CH+:11]1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10,11=10,20;20,21=21
7119

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('32\tpi\t31\t2; 3\tpi\t30\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
π_N=C > π_C=C > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=C[CH:13]=[N:12][CH:11]=[CH:10]1>>[H:20][CH:10]1C=C[CH+:13][N:12]=[CH:11]1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10,11=10,20;12,13=11,12;20,21=21
7119

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('33\tsigma\t4\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C[C@@H](C)OS(=O)(=O)C(F)(F)F)[O@+:21]([H:20])S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=NC=C1>>[H:20][H:10].Cc1ccc(cc1)S(=O)([O-])([O:21][CH+:11]C[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
7119

---

[H:41][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[C:25]([H:44])([H:45])[H:46])[H:42])[H:43])[S:17](=[O:18])([O-:26])([O@@+:1]([H:2])[C:4]([H:33])([H:34])[C:5]([H:35])([H:36])[C@@:6]([H:7])([C:8]([H:37])([H:38])[H:39])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[Cl:27])[H:40].[H:47][C:28]1=[C:29]([C:30](=[N:3][C:31](=[C:32]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('51\tsigma\t32\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CN=CC=C1.[H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(c1ccc(cc1)C)([O-])Cl>>[H:20][H:10].Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)Cl.C1=C[C+:11]=CN=C1 10,11=10,20;20,21=21
7119

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '39\tsigma\t7\t2; 4\tsigma\t38\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][c:22]1[c:21](c(ccc1C)S(=O)(=O)O[C@H](C)CC[OH:10])[H:20].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO>>[H-:23].[H:20][OH+:10]CC[C@@H](C)OS(=O)(=O)c1ccc([c:22][c:21]1)C.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO 10=20;20,21=21,22;22,23=23
7122

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '47\tsigma\t19\t2; 18\tsigma\t45\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]([CH:21]([H:20])[OH:10])[C@@H](C)OS(=O)(=O)c1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO>>[H-:23].[H:20][OH+:10][CH:21]=[CH:22][C@@H](C)OS(=O)(=O)c1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO 10=20;20,21=21,22;22,23=23
7122

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '21\tsigma\t22\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
n_O > σ^*_C:C Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].C[c:20]1[cH:21]cc(cc1)S(=O)(=O)O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][c:20]2([cH-:21]cc(cc2)S(=O)(=O)O[C@H](C)CCO)C 10=20;20,21=21
7122

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '56\tsigma\t26\t2; 21\tsigma\t22\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1cc(c[cH:23][c:22]1C)S(=O)(=O)O[C@H](C)CCO.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10]>>[H:20][OH+:10]CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C.C[c:22]1[cH-:23]cc(c[c:21]1)S(=O)(=O)O[C@H](C)CCO 10=20;20,21=21,22;22,23=23
7122

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '25\tsigma\t26\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
n_O > σ^*_C:C Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc([cH:20][cH:21]1)S(=O)(=O)O[C@H](C)CCO>>Cc1[cH-:21][cH:20](c(cc1)S(=O)(=O)O[C@H](C)CCO)[OH+:10]CC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C 10=20;20,21=21
7122

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '6\tsigma\t28\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
n_O > σ^*_S-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=O)[O:21][C@H](C)CCO>>Cc1ccc(cc1)[S:20](=O)(=O)[OH+:10]CC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C.C[C@H](CCO)[O-:21] 10=20;20,21=21
7122

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '57\tsigma\t31\t2; 29\tsigma\t28\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@H:22](CCO)[O:23]S(=O)(=O)c1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10]>>[H:20][OH+:10]CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)[O-:23].[CH2:21]=[C@@H:22]CCO 10=20;20,21=21,22;22,23=23
7122

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '29\tsigma\t30\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20](C)(CCO)OS(=O)(=O)c1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10]>>[H-:21].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][C@:20](C)(CCO)OS(=O)(=O)c2ccc(cc2)C 10=20;20,21=21
7122

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '62\tsigma\t33\t2; 32\tsigma\t60\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]([CH:21]([H:20])O)[C@@H](C)OS(=O)(=O)c1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10]>>[H-:23].[H:20][OH+:10]CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)[CH:22]=[CH:21]O 10=20;20,21=21,22;22,23=23
7122

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '57\tsigma\t31\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@H](CCO)OS(=O)(=O)c1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10]>>[H:20][OH+:10]CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)O[C@H]([CH2-:21])CCO 10=20;20,21=21
7122

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('4\tpi\t7\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
π_C-C > π^*_S=O Cc1[cH:10][cH:11]c(cc1)S(=O)(=O)O[C@H](C)CCO.Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>[cH+:11]=c(c=cc(=[cH:10][S:20](=O)(c1ccc(cc1)C)([O-:21])O[C@H](C)CCO)C)S(=O)(=O)O[C@H](C)CCO 10,11=10,20;20,21=21
7122

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsigma\t19\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
σ_O-C > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)C[CH2:11][OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)C[CH2+:11].Cc1ccc(cc1)[S:20](=O)([OH:10])([O-:21])O[C@H](C)CCO 10,11=10,20;20,21=21
7122

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('39\tsigma\t7\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
σ_H-C > π^*_S=O [H:10][c:11]1cc(ccc1S(=O)(=O)O[C@H](C)CCO)C.Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>[H:10][S:20](=O)(c1ccc(cc1)C)([O-:21])O[C@H](C)CCO.Cc1ccc([c+:11]c1)S(=O)(=O)O[C@H](C)CCO 10,11=10,20;20,21=21
7122

---

[H:10053][c:10022]1[c:10023]([c:10024]([c:10025]([c:10026]([c:10021]1[C:10020]([H:10050])([H:10051])[H:10052])[H:10056])[H:10055])[S:10006](=[O:10027])(=[O:10005])[O:10028][C@:10029]([H:10030])([C:10031]([H:10057])([H:10058])[H:10059])[C:10032]([H:10060])([H:10061])[C:10033]([H:10062])([H:10063])[O:10034][H:10064])[H:10054].[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('10006\tsigma\t10028\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
σ_S-O > π^*_S=O Cc1ccc(cc1)[S:10](=O)(=O)[O:11][C@H](C)CCO.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.Cc1ccc(cc1)[S:10](=O)(=O)[S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO.C[C@H](CCO)[O+:11] 10,11=10,20;20,21=21
7124

---

[H:32][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:2][H:43])[H:33].[H:47][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:44])([H:45])[H:46])[H:50])[H:49])[S:6](=[O:27])(=[O:5])[Cl:28])[H:48]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '7\tpi\t4\t2; 3\tpi\t10\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])Cl 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C C[c:22]1[cH:21][cH:20]c(c[cH:23]1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)S(=O)(=O)Cl>>[cH-:23]=cc1[cH:20][OH+:10]CC[C@H](OS1(=O)=O)C.[cH:21]=[c:22]C.Cc1ccc(cc1)S(=O)(=O)Cl 10=20;20,21=21,22;22,23=23
7125

---

[H:32][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:2][H:43])[H:33].[H:47][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:44])([H:45])[H:46])[H:50])[H:49])[S:6](=[O:27])(=[O:5])[Cl:28])[H:48]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '33\tsigma\t7\t2; 8\tpi\t9\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1cc(c[cH:23][c:22]1S(=O)(=O)O[C@H](C)CC[OH:10])C.Cc1ccc(cc1)S(=O)(=O)Cl>>[H:20][OH+:10]CC[C@@H](C)OS(=O)(=O)[c:22]=[c:21]c=c(C)c=[cH-:23].Cc1ccc(cc1)S(=O)(=O)Cl 10=20;20,21=21,22;22,23=23
7125

---

[H:32][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:2][H:43])[H:33].[H:47][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:44])([H:45])[H:46])[H:50])[H:49])[S:6](=[O:27])(=[O:5])[Cl:28])[H:48]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '33\tsigma\t7\t2; 8\tsigma\t11\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-S [H:20][c:21]1cc(cc[c:22]1[S:23](=O)(=O)O[C@H](C)CC[OH:10])C.Cc1ccc(cc1)S(=O)(=O)Cl>>[H:20][OH+:10]CC[C@@H](C)O[S-:23](=O)=O.Cc1ccc(cc1)S(=O)(=O)Cl.Cc1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
7125

---

[H:32][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:2][H:43])[H:33].[H:47][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:44])([H:45])[H:46])[H:50])[H:49])[S:6](=[O:27])(=[O:5])[Cl:28])[H:48]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '34\tsigma\t9\t2; 10\tpi\t3\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][c:23](ccc1S(=O)(=O)O[C@H](C)CC[OH:10])C.Cc1ccc(cc1)S(=O)(=O)Cl>>[H:20][OH+:10]CC[C@@H](C)OS(=O)(=O)c(=cc=[c-:23]C)[c:21]=[cH:22].Cc1ccc(cc1)S(=O)(=O)Cl 10=20;20,21=21,22;22,23=23
7125

---

[H:32][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:2][H:43])[H:33].[H:47][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:44])([H:45])[H:46])[H:50])[H:49])[S:6](=[O:27])(=[O:5])[Cl:28])[H:48]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '48\tsigma\t23\t2; 24\tsigma\t6\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-S [H:20][c:21]1cc(cc[c:22]1[S:23](=O)(=O)Cl)C.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10]>>[H:20][OH+:10]CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C.Cc1cc[c:22][c:21]c1.O=[S-:23](=O)Cl 10=20;20,21=21,22;22,23=23
7125

---

[H:32][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:2][H:43])[H:33].[H:47][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:44])([H:45])[H:46])[H:50])[H:49])[S:6](=[O:27])(=[O:5])[Cl:28])[H:48]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '49\tsigma\t25\t2; 26\tpi\t21\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][c:23](ccc1S(=O)(=O)Cl)C.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10]>>[H:20][OH+:10]CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C.[cH:22]=[c:21]c(=cc=[c-:23]C)S(=O)(=O)Cl 10=20;20,21=21,22;22,23=23
7125

---

[H:32][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:2][H:43])[H:33].[H:47][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:44])([H:45])[H:46])[H:50])[H:49])[S:6](=[O:27])(=[O:5])[Cl:28])[H:48]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '32\tsigma\t4\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1cc(ccc1C)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)S(=O)(=O)Cl>>[H:20][OH+:10]CC[C@@H](C)OS(=O)(=O)c1ccc([c-:21]c1)C.Cc1ccc(cc1)S(=O)(=O)Cl 10=20;20,21=21
7125

---

[H:32][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:2][H:43])[H:33].[H:47][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:44])([H:45])[H:46])[H:50])[H:49])[S:6](=[O:27])(=[O:5])[Cl:28])[H:48]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('9\tsigma\t10\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])Cl 10=20;20,21=21
σ_C:C > π^*_S=O Cc1ccc([cH:10][cH:11]1)S(=O)(=O)O[C@H](C)CCO.Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>Cc1ccc(cc1)[S:20](=O)([cH:10]2[cH+:11]c(ccc2S(=O)(=O)O[C@H](C)CCO)C)([O-:21])Cl 10,11=10,20;20,21=21
7125

---

[H:32][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:2][H:43])[H:33].[H:47][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:44])([H:45])[H:46])[H:50])[H:49])[S:6](=[O:27])(=[O:5])[Cl:28])[H:48]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('10\tpi\t3\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])Cl 10=20;20,21=21
π_C-C > π^*_S=O C[c:11]1ccc(c[cH:10]1)S(=O)(=O)O[C@H](C)CCO.Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>C[c+:11]=cc=c(c=[cH:10][S:20](=O)(c1ccc(cc1)C)([O-:21])Cl)S(=O)(=O)O[C@H](C)CCO 10,11=10,20;20,21=21
7125

---

[H:32][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:2][H:43])[H:33].[H:47][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:44])([H:45])[H:46])[H:50])[H:49])[S:6](=[O:27])(=[O:5])[Cl:28])[H:48]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('20\tsigma\t21\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])Cl 10=20;20,21=21
σ_C-C > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.[CH3:10][c:11]1ccc(cc1)[S:20](=O)(=[O:21])Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.[CH3:10][S:20](=O)(c1cc[c+:11]cc1)([O-:21])Cl 10,11=10,20;20,21=21
7125

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '25\tsigma\t24\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
n_N > σ^*_C:C Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@@H+]S(=O)(c2cc[c:20]([cH:21]c2)C)([O-])Cl.C1=CC=[N:10]C=C1>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@@H+]S(=O)(c2c[cH-:21][c:20](cc2)(C)[N+:10]3=CC=CC=C3)([O-])Cl 10=20;20,21=21
7128

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '35\tpi\t34\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
n_N > π^*_C=C Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@@H+]S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10][CH:21]=[CH:20]1>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@@H+]S(=O)(c2ccc(cc2)C)([O-])Cl.[CH-:21]1[CH:20]2[N+:10]1=CC=C2 10=20;20,21=21
7128

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t10\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
σ_O-S > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)[O:10][S:11](=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=NC=C1>>[H:20][O:10][C@H](C)CC[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl.Cc1ccc(cc1)[S+:11](=O)=O.C1=CC=NC=C1 10,11=10,20;20,21=21
7128

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tpi\t10\t2; 13\tpi\t18\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
π_C-C > π_O=S > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)O[S:11](=[O:10])(=O)[c:12]1ccc(c[cH:13]1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=NC=C1>>[H:20][O:10][S:11](=[c:12]=cc=c(C)c=[cH+:13])(=O)O[C@H](C)CC[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=NC=C1 10,11=10,20;12,13=11,12;20,21=21
7128

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('20\tsigma\t22\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
σ_S-C > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)[S:10](=O)([c:11]2ccc(cc2)C)([O-])Cl.C1=CC=NC=C1>>[H:20][S:10](=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)Cl.Cc1cc[c+:11]cc1.C1=CC=NC=C1 10,11=10,20;20,21=21
7128

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('21\tpi\t20\t2; 22\tsigma\t23\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
σ_C:C > π_O=S > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)[S:11](=[O:10])([c:12]2ccc(c[cH:13]2)C)([O-])Cl.C1=CC=NC=C1>>[H:20][O:10][S:11](=[c:12]1ccc(c[cH+:13]1)C)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C)Cl.C1=CC=NC=C1 10,11=10,20;12,13=11,12;20,21=21
7128

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('21\tpi\t20\t2; 30\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
n_Cl > π_O=S > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)[S:11](=[O:10])(c2ccc(cc2)C)([O-])[Cl:12].C1=CC=NC=C1>>[H:20][O:10][S:11](=[Cl+:12])(c1ccc(cc1)C)([O-])[O:21]CC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C.C1=CC=NC=C1 10,11=10,20;12=11;20,21=21
7128

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('34\tpi\t35\t2; 31\tpi\t32\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
π_C=C > π_C=C > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.[CH:12]1=[CH:13]C=N[CH:10]=[CH:11]1>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13]C=N1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10,11=10,20;12,13=11,12;20,21=21
7128

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tpi\t33\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
π_N=C > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=C[CH:11]=[N:10]C=C1>>[H:20][N:10]1C=CC=C[CH+:11]1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10,11=10,20;20,21=21
7128

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:10057][C:10031]1=[C:10032]([C:10033](=[N:10003][C:10034](=[C:10035]1[H:10061])[H:10060])[H:10059])[H:10058].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10003\tpi\t10033\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=NC=C1 10=20;20,21=21
n_N > π^*_N=C Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@@H+]S(=O)(c2ccc(cc2)C)([O-])Cl.C1=C[CH:21]=[N:20]C=C1.C1=CC=[N:10]C=C1>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@@H+]S(=O)(c2ccc(cc2)C)([O-])Cl.[CH-:21]1C=CC=C[N:20]1[N+:10]2=CC=CC=C2 10=20;20,21=21
7129

---

[H:32][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:20][S:1](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:43])[H:44])[C:28]([H:47])([H:48])[H:49])[H:45])[H:46])([O-:2])[Cl:3])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t29\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(c2ccc(cc2)C)([O-:10])[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]c1ccc(cc1)S(=O)(=O)O[C@H](C)CCOS(=O)(c2ccc(cc2)C)([O-:10])Cl>>[H-:21].Cc1ccc(cc1)S2(=O)(OCC[C@H](OS(=O)(=O)c3ccc(cc3)[CH2:20][O:10]2)C)Cl 10=20;20,21=21
7131

---

[H:32][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:20][S:1](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:43])[H:44])[C:28]([H:47])([H:48])[H:49])[H:45])[H:46])([O-:2])[Cl:3])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tpi\t6\t2; 5\tpi\t10\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(c2ccc(cc2)C)([O-:10])[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C C[c:22]1[cH:21][cH:20]c(c[cH:23]1)S(=O)(=O)O[C@H](C)CCOS(=O)(c2ccc(cc2)C)([O-:10])Cl>>[cH-:23]=cc1[cH:20][O:10]S(=O)(OCC[C@H](OS1(=O)=O)C)(c2ccc(cc2)C)Cl.[cH:21]=[c:22]C 10=20;20,21=21,22;22,23=23
7131

---

[H:32][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:20][S:1](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:43])[H:44])[C:28]([H:47])([H:48])[H:49])[H:45])[H:46])([O-:2])[Cl:3])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tpi\t7\t2; 8\tsigma\t11\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(c2ccc(cc2)C)([O-:10])[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-S Cc1[cH:20][cH:21][c:22](cc1)[S:23](=O)(=O)O[C@H](C)CCOS(=O)(c2ccc(cc2)C)([O-:10])Cl>>[cH:21]=[c:22]c=cc(=[cH:20][O:10]S(=O)(c1ccc(cc1)C)(OCC[C@@H](C)O[S-:23](=O)=O)Cl)C 10=20;20,21=21,22;22,23=23
7131

---

[H:32][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:20][S:1](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:43])[H:44])[C:28]([H:47])([H:48])[H:49])[H:45])[H:46])([O-:2])[Cl:3])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t17\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(c2ccc(cc2)C)([O-:10])[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C Cc1ccc(cc1)S(=O)(=O)O[C@H:20]([CH3:21])CCOS(=O)(c2ccc(cc2)C)([O-:10])Cl>>[CH3-:21].Cc1ccc(cc1)S(=O)(=O)O[C@@H:20]2CCOS(=O)([O:10]2)(c3ccc(cc3)C)Cl 10=20;20,21=21
7131

---

[H:32][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:20][S:1](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:43])[H:44])[C:28]([H:47])([H:48])[H:49])[H:45])[H:46])([O-:2])[Cl:3])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t39\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(c2ccc(cc2)C)([O-:10])[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](COS(=O)(c1ccc(cc1)C)([O-:10])Cl)[C@@H](C)OS(=O)(=O)c2ccc(cc2)C>>[H-:21].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)[CH:20]2COS(=O)([O:10]2)(c3ccc(cc3)C)Cl 10=20;20,21=21
7131

---

[H:32][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:20][S:1](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:43])[H:44])[C:28]([H:47])([H:48])[H:49])[H:45])[H:46])([O-:2])[Cl:3])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tsigma\t18\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(c2ccc(cc2)C)([O-:10])[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C Cc1ccc(cc1)S(=O)(=O)O[C@H](C)[CH2:21][CH2:20]OS(=O)(c2ccc(cc2)C)([O-:10])Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)[CH2-:21].Cc1ccc(cc1)S2(=O)(O[CH2:20][O:10]2)Cl 10=20;20,21=21
7131

---

[H:32][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:20][S:1](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:43])[H:44])[C:28]([H:47])([H:48])[H:49])[H:45])[H:46])([O-:2])[Cl:3])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '39\tsigma\t18\t2; 19\tsigma\t20\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(c2ccc(cc2)C)([O-:10])[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]([CH2:22][O:23]S(=O)(c1ccc(cc1)C)([O-:10])Cl)[C@@H](C)OS(=O)(=O)c2ccc(cc2)C>>[H:20][O:10]S(=O)(c1ccc(cc1)C)([O-:23])Cl.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
7131

---

[H:32][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:20][S:1](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:43])[H:44])[C:28]([H:47])([H:48])[H:49])[H:45])[H:46])([O-:2])[Cl:3])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '41\tsigma\t19\t2; 20\tsigma\t1\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(c2ccc(cc2)C)([O-:10])[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-S [H:20][CH:21](C[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)[O:22][S:23](=O)(c2ccc(cc2)C)([O-:10])Cl>>[H:20][O:10][S-:23](=O)(c1ccc(cc1)C)Cl.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)C[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
7131

---

[H:32][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:20][S:1](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:43])[H:44])[C:28]([H:47])([H:48])[H:49])[H:45])[H:46])([O-:2])[Cl:3])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t20\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(c2ccc(cc2)C)([O-:10])[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_S-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21][S:20](=O)(c2ccc(cc2)C)([O-:10])Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O-:21].Cc1ccc(cc1)[S:20](=O)(=[O:10])Cl 10=20;20,21=21
7131

---

[H:32][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:20][S:1](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:43])[H:44])[C:28]([H:47])([H:48])[H:49])[H:45])[H:46])([O-:2])[Cl:3])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tsigma\t44\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(c2ccc(cc2)C)([O-:10])[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cc(ccc1C)S(=O)([O-:10])(OCC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C)Cl>>[H-:21].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCOS2(=O)(c3ccc([c:20](c3)[O:10]2)C)Cl 10=20;20,21=21
7131

---

[H:32][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:20][S:1](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:43])[H:44])[C:28]([H:47])([H:48])[H:49])[H:45])[H:46])([O-:2])[Cl:3])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(c2ccc(cc2)C)([O-:10])[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C.[Cl-:21] 10=20;20,21=21
σ_C:C > σ^*_S-Cl Cc1c[cH:11][c:10](cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(c2ccc(cc2)C)([O-])[Cl:21]>>Cc1ccc(cc1)[S:20]2(=O)([c:10]3(ccc(c[cH+:11]3)C)S(=O)(=O)O[C@@H](CCO2)C)[O-].[Cl-:21] 10,11=10,20;20,21=21
7131

---

[H:32][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:20][S:1](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:43])[H:44])[C:28]([H:47])([H:48])[H:49])[H:45])[H:46])([O-:2])[Cl:3])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(c2ccc(cc2)C)([O-:10])[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C.[Cl-:21] 10=20;20,21=21
σ_C:C > σ^*_S-Cl Cc1ccc([cH:10][cH:11]1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(c2ccc(cc2)C)([O-])[Cl:21]>>Cc1ccc(cc1)[S:20]2(=O)([cH:10]3[cH+:11]c(ccc3S(=O)(=O)O[C@@H](CCO2)C)C)[O-].[Cl-:21] 10,11=10,20;20,21=21
7131

---

[H:32][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:20][S:1](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:43])[H:44])[C:28]([H:47])([H:48])[H:49])[H:45])[H:46])([O-:2])[Cl:3])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tpi\t11\t2; 12\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(c2ccc(cc2)C)([O-:10])[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C.[Cl-:21] 10=20;20,21=21
n_O > π_O=S > σ^*_S-Cl Cc1ccc(cc1)[S:11](=[O:12])(=[O:10])O[C@H](C)CCO[S:20](=O)(c2ccc(cc2)C)([O-])[Cl:21]>>Cc1ccc(cc1)[S:11]2(#[O+:12])O[C@@H](CCO[S:20](=O)([O:10]2)(c3ccc(cc3)C)[O-])C.[Cl-:21] 10,11=10,20;12=11;20,21=21
7131

---

[H:32][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:20][S:1](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:43])[H:44])[C:28]([H:47])([H:48])[H:49])[H:45])[H:46])([O-:2])[Cl:3])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('26\tpi\t25\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(c2ccc(cc2)C)([O-:10])[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C.[Cl-:21] 10=20;20,21=21
π_C-C > σ^*_S-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(c2c[cH:10][c:11](cc2)C)([O-])[Cl:21]>>C[c+:11]=cc=c1c[cH:10][S:20]1(=O)([O-])OCC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C.[Cl-:21] 10,11=10,20;20,21=21
7131

---

[H:32][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:29])([H:30])[H:31])[H:35])[H:34])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:36])([H:37])[H:38])[C:18]([H:39])([H:40])[C:19]([H:41])([H:42])[O:20][S:1](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:43])[H:44])[C:28]([H:47])([H:48])[H:49])[H:45])[H:46])([O-:2])[Cl:3])[H:33]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('25\tpi\t26\t2; 27\tpi\t22\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(c2ccc(cc2)C)([O-:10])[Cl:21]>>Cc1ccc(cc1)[S:20](=O)(=[O:10])OCC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C.[Cl-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_S-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)([c:13]2[cH:12][cH:11][c:10](cc2)C)([O-])[Cl:21]>>[cH:12]=[cH:11].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20]2(=O)([c+:13]cc[c:10]2C)[O-].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
7131

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '6\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
n_N > σ^*_C-O Cc1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CC[O@H+]S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>Cc1ccc(cc1)S(=O)(=O)[O-:21].Cc1ccc(cc1)S(=O)([O-])([O@@H+]CC[C@H:20](C)[N+:10]2=CC=CC=C2)Cl 10=20;20,21=21
7134

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '16\tsigma\t15\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
n_N > σ^*_C:C C[c:20]1[cH:21]cc(cc1)S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>Cc1ccc(cc1)S(=O)([O-])([O@@H+]CC[C@@H](C)OS(=O)(=O)c2c[cH-:21][c:20](cc2)(C)[N+:10]3=CC=CC=C3)Cl 10=20;20,21=21
7134

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '17\tsigma\t18\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
n_N > σ^*_C:C Cc1ccc([cH:21][cH:20]1)S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>Cc1ccc(cc1)S(=O)([O-])([O@@H+]CC[C@@H](C)OS(=O)(=O)c2[cH-:21][cH:20](c(cc2)C)[N+:10]3=CC=CC=C3)Cl 10=20;20,21=21
7134

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '52\tsigma\t26\t2; 25\tsigma\t24\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1cc(c[cH:23][c:22]1C)S(=O)([O-])([O@@H+]CC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[c:22]1[cH-:23]cc(c[c:21]1)S(=O)([O-])([O@@H+]CC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C)Cl 10=20;20,21=21,22;22,23=23
7134

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '58\tsigma\t32\t2; 31\tsigma\t35\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C[N:10]=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(c2ccc(cc2)C)([O-])Cl>>[H:20][N+:10](=C[C:21]#[CH:22])C=[CH-:23].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21,22;22,23=23
7134

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '59\tsigma\t33\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=[N:10]C=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(c2ccc(cc2)C)([O-])Cl>>[H:20][N+:10]1=[C-:21]C=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
7134

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t36\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH:10](C[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)[O@+:21]([H:20])S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=NC=C1>>[H+:11].[H:20][CH:10](C[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
7134

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('13\tpi\t18\t2; 17\tsigma\t45\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
σ_C-H > π_C-C > σ^*_H-O [H:13][c:12]1[cH:11][c:10](ccc1C)S(=O)(=O)O[C@H](C)CC[O@+:21]([H:20])S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=NC=C1>>[H+:13].[H:20][c:10](=cc=c(C)[c:12]=[cH:11])S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c1ccc(cc1)C)([O-])Cl.C1=CC=NC=C1 10,11=10,20;12,13=11,12;20,21=21
7134

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('20\tpi\t21\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
π_S=O > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)[S:10](=[O:11])(c2ccc(cc2)C)([O-])Cl.C1=CC=NC=C1>>[H:20][S:10](c1ccc(cc1)C)([O-])([O+:11])([O:21]CC[C@@H](C)OS(=O)(=O)c2ccc(cc2)C)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
7134

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('24\tpi\t23\t2; 22\tpi\t27\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
π_C-C > π_C-C > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)([c:12]2[cH:13]cc([cH:10][cH:11]2)C)([O-])Cl.C1=CC=NC=C1>>[H:20][cH:10]=c(C)c=[cH+:13].[cH:11]=[c:12]S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)Cl.C1=CC=NC=C1 10,11=10,20;12,13=11,12;20,21=21
7134

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('27\tpi\t22\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)([c:11]2[cH:10]cc(cc2)C)([O-])Cl.C1=CC=NC=C1>>[H:20][cH:10]=cc(=cc=[c+:11]S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)Cl)C.C1=CC=NC=C1 10,11=10,20;20,21=21
7134

---

[H:44][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:47])([H:48])[H:49])[H:45])[H:46])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:40])([H:41])[H:42])[C:5]([H:38])([H:39])[C:4]([H:36])([H:37])[O@+:1]([H:2])[S:20](=[O:21])([c:22]2[c:27]([c:26]([c:25]([c:24]([c:23]2[H:50])[H:51])[C:28]([H:54])([H:55])[H:56])[H:52])[H:53])([O-:29])[Cl:30])[H:43].[H:57][C:31]1=[C:32]([C:33](=[N:3][C:34](=[C:35]1[H:61])[H:60])[H:59])[H:58]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('43\tsigma\t14\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(c2ccc(cc2)C)([O-])Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(c2ccc(cc2)C)([O-])Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cc(ccc1S(=O)(=O)O[C@H](C)CC[O@+:21]([H:20])S(=O)(c2ccc(cc2)C)([O-])Cl)C.C1=CC=NC=C1>>[H:20][H:10].Cc1ccc(cc1)S(=O)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)c2ccc(c[c+:11]2)C)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
7134

---

[H:8][C:3]([H:9])([H:10])[C:1](=[O:2])[C:4]([H:13])([H:14])[H:15].[H:12][Al-:11]([H:5])([H:6])[H:7]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '13\tsigma\t4\t2; 1\tsigma\t3\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C[C:20](=[O:21])C>>[H:10][C:20](C)(C)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[CH3:23].[H:10][AlH3-:11]>>[H:20][H:10].[CH3-:23].[CH2:21]=[C:22]=O.[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7137

---

[H:8][C:3]([H:9])([H:10])[C:1](=[O:2])[C:4]([H:13])([H:14])[H:15].[H:10012][Al-:10011]([H:10005])([H:10006])[H:10007].[H:12][Al-:11]([H:5])([H:6])[H:7]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '10012\tsigma\t10011\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C[C:20](=[O:21])C.[AlH4-]>>[H:10][C:20](C)(C)[O-:21].[AlH4-].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-Al [H:20][AlH3-:21].[H:10][AlH3-:11].CC(=O)C>>[H:20][H:10].CC(=O)C.[AlH3-2:21].[AlH3:11] 10,11=10,20;20,21=21
7138

---

[H:10008][C:10003]([H:10009])([H:10010])[C:10001](=[O:10002])[C:10004]([H:10013])([H:10014])[H:10015].[H:8][C:3]([H:9])([H:10])[C:1](=[O:2])[C:4]([H:13])([H:14])[H:15].[H:12][Al-:11]([H:5])([H:6])[H:7]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CC(=O)C.C[C:20](=[O:21])C>>[H:10][C:20](C)(C)[O-:21].CC(=O)C.[AlH3:11] 10,11=10,20;20,21=21
n_O > π^*_C=O CC(=[O:10])C.C[C:20](=[O:21])C.[AlH4-]>>CC(=[O+:10][C:20](C)(C)[O-:21])C.[AlH4-] 10=20;20,21=21
7139

---

[H:6][C:3]([H:7])([H:8])[C:4]([H:9])([C:5]([H:10])([H:11])[H:12])[O-:2].[H:13][Al:1]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '9\tsigma\t4\t2; 3\tsigma\t6\t2')
n_O > p_Al CC(C)[O-:10].[AlH3:20]>>CC(C)[O:10][AlH3-:20] 10=20
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][C:21]([H:20])(C)[O-:10].[AlH3]>>[H-:23].[H:20][O:10][C:21](=[CH2:22])C.[AlH3] 10=20;20,21=21,22;22,23=23
7140

---

[H:10][C:4]([H:11])([H:12])[C:6]([H:13])([C:7]([H:14])([H:15])[H:16])[O:3][Al-:2]([H:17])([H:18])[H:19].[H:10001][O+:10005]([H:10008])[H:10009].[H:1][O+:5]([H:8])[H:9]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t5\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].CC(C)[O:10][AlH3-:11].[OH3+]>>[H:20][O:10]C(C)C.[OH3+].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH2+:11].[H:20][OH2+:21].CC(C)O[AlH3-]>>[H:10][H:20].CC(C)O[AlH3-].[OH2:21].[OH2+2:11] 10,11=10,20;20,21=21
7145

---

[H:9][C:3]([H:10])([H:13])[C:1](=[N:2][C:4]([H:14])([H:15])[H:16])[C:5]([H:17])([H:18])[H:19].[H:10012][Al-:10011]([H:10006])([H:10007])[H:10008].[H:12][Al-:11]([H:6])([H:7])[H:8]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '10012\tsigma\t10011\t2')
σ_H-Al > π^*_C=N [H:10][AlH3-:11].C[C:20](=[N:21]C)C.[AlH4-]>>[H:10][C:20](C)(C)[N-:21]C.[AlH4-].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-Al [H:20][AlH3-:21].[H:10][AlH3-:11].CC(=NC)C>>[H:20][H:10].CC(=NC)C.[AlH3-2:21].[AlH3:11] 10,11=10,20;20,21=21
7147

---

[H:10009][C:10003]([H:10010])([H:10013])[C:10001](=[N:10002][C:10004]([H:10014])([H:10015])[H:10016])[C:10005]([H:10017])([H:10018])[H:10019].[H:9][C:3]([H:10])([H:13])[C:1](=[N:2][C:4]([H:14])([H:15])[H:16])[C:5]([H:17])([H:18])[H:19].[H:12][Al-:11]([H:6])([H:7])[H:8]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10002\tsigma\t10004\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=N [H:10][AlH3-:11].CC(=NC)C.C[C:20](=[N:21]C)C>>[H:10][C:20](C)(C)[N-:21]C.CC(=NC)C.[AlH3:11] 10,11=10,20;20,21=21
σ_N-C > π^*_C=N CC(=[N:10][CH3:11])C.C[C:20](=[N:21]C)C.[AlH4-]>>[CH3+:11].CC(=[N:10][C:20](C)(C)[N-:21]C)C.[AlH4-] 10,11=10,20;20,21=21
7148

---

[H:7][C:3]([H:8])([H:9])[C:4]([H:10])([C:5]([H:11])([H:12])[H:13])[N-:2][C:6]([H:14])([H:15])[H:16].[H:17][Al:1]([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsigma\t4\t2', '1\tp\tNone\t0')
n_N > p_Al CC(C)[N-:10]C.[AlH3:20]>>CC(C)[N:10](C)[AlH3-:20] 10=20
σ_N-C > p_Al C[CH:11](C)[N-:10]C.[AlH3:20]>>C[CH+:11]C.C[N-:10][AlH3-:20] 10,11=10,20
7149

---

[H:7][C:3]([H:8])([H:9])[C:4]([H:10])([C:5]([H:11])([H:12])[H:13])[N-:2][C:6]([H:14])([H:15])[H:16].[H:17][Al:1]([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('6\tsigma\t2\t2', '1\tp\tNone\t0')
n_N > p_Al CC(C)[N-:10]C.[AlH3:20]>>CC(C)[N:10](C)[AlH3-:20] 10=20
σ_C-N > p_Al CC(C)[N-:11][CH3:10].[AlH3:20]>>CC(C)[N:11].[CH3:10][AlH3-:20] 10,11=10,20
7149

---

[H:11][C:4]([H:12])([H:13])[C:6]([H:14])([C:7]([H:15])([H:16])[H:17])[N@:3]([C:8]([H:18])([H:19])[H:20])[Al-:2]([H:21])([H:22])[H:23].[H:1][O+:5]([H:9])[H:10]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsp3\tNone\t2', '1\tsigma\t5\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].CC(C)[N@:10](C)[AlH3-:11]>>[H:20][N@@:10](C)C(C)C.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
n_N > σ^*_H-O [H:20][OH2+:21].CC(C)[N@:10](C)[AlH3-]>>[H:20][N@+:10](C)(C(C)C)[AlH3-].[OH2:21] 10=20;20,21=21
7152

---

[H:11][C:4]([H:12])([H:13])[C:6]([H:14])([C:7]([H:15])([H:16])[H:17])[N@:3]([C:8]([H:18])([H:19])[H:20])[Al-:2]([H:21])([H:22])[H:23].[H:10001][O+:10005]([H:10009])[H:10010].[H:1][O+:5]([H:9])[H:10]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('10005\tsigma\t10001\t2', '1\tsigma\t5\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].CC(C)[N@:10](C)[AlH3-:11].[OH3+]>>[H:20][N@@:10](C)C(C)C.[OH3+].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH2+:10].[H:20][OH2+:21].CC(C)[N@](C)[AlH3-]>>[H+:11].[H:20][OH2+:10].CC(C)[N@](C)[AlH3-].[OH2:21] 10,11=10,20;20,21=21
7154

---

[H:11][C:4]([H:12])([H:13])[C:6]([H:14])([C:7]([H:15])([H:16])[H:17])[N@@:3]([C:8]([H:18])([H:19])[H:20])[Al-:2]([H:21])([H:22])[H:23].[H:1][O+:5]([H:9])[H:10]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('6\tsigma\t3\t2', '1\tsigma\t5\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].CC(C)[N@@:10](C)[AlH3-:11]>>[H:20][N@:10](C)C(C)C.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_C-N > σ^*_H-O [H:20][OH2+:21].C[CH:10](C)[N@@:11](C)[AlH3-]>>[H:20][CH:10](C)C.C[N+:11][AlH3-].[OH2:21] 10,11=10,20;20,21=21
7155

---

[H:13][C:5]([H:14])([H:15])/[C:1](=[N:2]\[C:4]([H:8])([H:9])[H:10])/[O:3][Al-:11]([H:12])([H:6])[H:7]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('11\tsigma\t3\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=N [H:10][AlH2-:11]O/[C:20](=[N:21]/C)/C>>[H:10][C:20](C)([N-:21]C)O[AlH2:11] 10,11=10,20;20,21=21
σ_Al-O > π^*_C=N C/[C:20](=[N:21]\C)/[O:11][AlH3-:10]>>C[C:20]([N-:21]C)([O+:11])[AlH3-:10] 10,11=10,20;20,21=21
7161

---

[H:10013][C:10005]([H:10014])([H:10015])/[C:10001](=[N:10002]\[C:10004]([H:10008])([H:10009])[H:10010])/[O:10003][Al-:10011]([H:10012])([H:10006])[H:10007].[H:13][C:5]([H:14])([H:15])/[C:1](=[N:2]\[C:4]([H:8])([H:9])[H:10])/[O:3][Al-:11]([H:12])([H:6])[H:7]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '10011\tsigma\t10012\t2')
σ_H-Al > π^*_C=N [H:10][AlH2-:11]O/[C:20](=[N:21]/C)/C.C/C(=N\C)/O[AlH3-]>>[H:10][C:20](C)([N-:21]C)O[AlH2:11].C/C(=N\C)/O[AlH3-] 10,11=10,20;20,21=21
σ_H-Al > σ^*_Al-H [H:21][AlH2-:20]O/C(=N/C)/C.[H:10][AlH2-:11]O/C(=N/C)/C>>[H-:21].[H:10][AlH2-:20]O/C(=N/C)/C.C/C(=N\C)/O[AlH2:11] 10,11=10,20;20,21=21
7162

---

[H:8][C:4]([H:9])([H:10])[C@:1]([H:5])([N-:2][C:6]([H:11])([H:12])[H:13])[O:3][Al:7]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_N > σ^*_C-O C[C@H:20]([N-:10]C)[O:21][AlH2]>>C[C@@H:20]=[N:10]C.[O-:21][AlH2] 10=20;20,21=21
n_N > σ^*_O-C C[C@H:21]([N-:10]C)[O:20][AlH2]>>C[C@@H-:21][N:10](C)[O:20][AlH2] 10=20;20,21=21
7164

---

[H:10013]/[C:10001](=[N:10002]\[C:10004]([H:10014])([H:10015])[H:10016])/[C:10003]([H:10008])([H:10009])[H:10010].[H:13]/[C:1](=[N:2]\[C:4]([H:14])([H:15])[H:16])/[C:3]([H:8])([H:9])[H:10].[H:12][Al-:11]([H:5])([H:6])[H:7]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10001\tsigma\t10003\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=N [H:10][AlH3-:11].C/C=N/C.C/[CH:20]=[N:21]/C>>[H:10][CH:20](C)[N-:21]C.C/C=N/C.[AlH3:11] 10,11=10,20;20,21=21
σ_C-C > π^*_C=N [CH3:11]/[CH:10]=N/C.C/[CH:20]=[N:21]/C.[AlH4-]>>[CH3+:11].C[CH:20](/[CH:10]=N/C)[N-:21]C.[AlH4-] 10,11=10,20;20,21=21
7169

---

[H:10][C:4]([H:11])([H:12])[C:6]([H:13])([H:14])[N@:3]([C:7]([H:15])([H:16])[H:17])[Al-:2]([H:18])([H:19])[H:20].[H:1][O+:5]([H:8])[H:9]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('4\tsigma\t6\t2', '1\tsigma\t5\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].CC[N@:10](C)[AlH3-:11]>>[H:20][N@@:10](C)CC.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:10][CH2:11][N@](C)[AlH3-]>>[H:20][CH3:10].C[N@@]([CH2+:11])[AlH3-].[OH2:21] 10,11=10,20;20,21=21
7173

---

[H:10010][C:10004]([H:10011])([H:10012])[C:10006]([H:10013])([H:10014])[N@:10003]([C:10007]([H:10015])([H:10016])[H:10017])[Al-:10002]([H:10018])([H:10019])[H:10020].[H:10][C:4]([H:11])([H:12])[C:6]([H:13])([H:14])[N@:3]([C:7]([H:15])([H:16])[H:17])[Al-:2]([H:18])([H:19])[H:20].[H:1][O+:5]([H:8])[H:9]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10018\tsigma\t10002\t2; 10003\tsigma\t10007\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].CC[N@](C)[AlH3-].CC[N@:10](C)[AlH3-:11]>>[H:20][N@@:10](C)CC.CC[N@](C)[AlH3-].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_N-Al > σ^*_H-Al > σ^*_N-C [H:20][AlH2-:21][N@@:22]([CH3:23])CC.CC[N@:10](C)[AlH3-:11].[OH3+]>>[H:20][N@@:10](C)CC.[CH3-:23].CC[N:22]=[AlH2-:21].[OH3+].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7174

---

[H:10008][C:10004]([H:10009])([H:10010])[C@@:10001]([H:10005])([N-:10002][C:10006]([H:10011])([H:10012])[H:10013])[O:10003][Al:10007]([H:10014])[H:10015].[H:8][C:4]([H:9])([H:10])[C@@:1]([H:5])([N-:2][C:6]([H:11])([H:12])[H:13])[O:3][Al:7]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10011\tsigma\t10006\t2; 10002\tsigma\t10001\t2')
n_N > σ^*_C-O C[C@@H]([N-]C)O[AlH2].C[C@@H:20]([N-:10]C)[O:21][AlH2]>>C[C@H:20]=[N:10]C.C[C@@H]([N-]C)O[AlH2].[O-:21][AlH2] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-C [H:20][CH2:21][N-:22][C@H:23](C)O[AlH2].C[C@@H]([N-:10]C)O[AlH2]>>[H:20][N:10](C)[C@H](C)O[AlH2].C[C@H-:23]O[AlH2].[CH2:21]=[N-:22] 10=20;20,21=21,22;22,23=23
7180

---

[H:9][C:5]([H:10])([H:11])[C:3]([H:12])([H:13])[Br:4].[H:2][Al-:1]([H:6])([H:7])[H:8]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('2\tsigma\t1\t2', '3\tsigma\t5\t2')
σ_H-Al > σ^*_C-Br [H:10][AlH3-:11].C[CH2:20][Br:21]>>[H:10][CH2:20]C.[AlH3:11].[Br-:21] 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-C [H:10][AlH3-:11].[CH3:21][CH2:20]Br>>[H:10][CH2:20]Br.[CH3-:21].[AlH3:11] 10,11=10,20;20,21=21
7182

---

[H:5][C:3]([H:6])([H:7])[C:4]([H:8])([H:9])[O-:2].[H:10][Al:1]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > p_Al CC[O-:10].[AlH3:20]>>CC[O:10][AlH3-:20] 10=20
n_O > σ^*_C-C [CH3:20][CH2:21][O-:10].[AlH3]>>[CH3:20][O:10][CH2-:21].[AlH3] 10=20;20,21=21
7188

---

[H:5][C:3]([H:6])([H:7])[C:4]([H:8])([H:9])[O-:2].[H:10][Al:1]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '8\tsigma\t4\t2')
n_O > p_Al CC[O-:10].[AlH3:20]>>CC[O:10][AlH3-:20] 10=20
n_O > σ^*_H-C [H:20][CH:21](C)[O-:10].[AlH3]>>[H:20][O:10][CH-:21]C.[AlH3] 10=20;20,21=21
7188

---

[H:5][C:3]([H:6])([H:7])[C:4]([H:8])([H:9])[O-:2].[H:10][Al:1]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('5\tsigma\t3\t2', '1\tp\tNone\t0')
n_O > p_Al CC[O-:10].[AlH3:20]>>CC[O:10][AlH3-:20] 10=20
σ_H-C > p_Al [H:10][CH2:11]C[O-].[AlH3:20]>>[H:10][AlH3-:20].[CH2+:11]C[O-] 10,11=10,20
7188

---

[H:10005][C:10003]([H:10006])([H:10007])[C:10004]([H:10008])([H:10009])[O-:10002].[H:5][C:3]([H:6])([H:7])[C:4]([H:8])([H:9])[O-:2].[H:10][Al:1]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '10002\tsigma\t10004\t2')
n_O > p_Al CC[O-].CC[O-:10].[AlH3:20]>>CC[O-].CC[O:10][AlH3-:20] 10=20
n_O > σ^*_O-C C[CH2:21][O-:20].CC[O-:10].[AlH3]>>C[CH2-:21].CC[O:10][O-:20].[AlH3] 10=20;20,21=21
7189

---

[H:14][C:3]1([C@:6]([O:4]1)([H:7])[C:5]([H:11])([H:12])[H:13])[H:15].[H:2][Al-:1]([H:8])([H:9])[H:10]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('2\tsigma\t1\t2', '6\tsigma\t3\t2')
σ_H-Al > σ^*_C-O [H:10][AlH3-:11].C[C@H]1[CH2:20][O:21]1>>[H:10][CH2:20][C@H](C)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-C [H:10][AlH3-:11].C[C@H:20]1[CH2:21]O1>>[H][C@:20]([H:10])(C)O[CH2-:21].[AlH3:11] 10,11=10,20;20,21=21
7194

---

[H:6][C:3]([H:7])([H:8])[C:4]([H:9])([C:5]([H:10])([H:11])[H:12])[O-:2].[H:13][Al:1]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '9\tsigma\t4\t2; 3\tsigma\t6\t2')
n_O > p_Al CC(C)[O-:10].[AlH3:20]>>CC(C)[O:10][AlH3-:20] 10=20
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][C:21]([H:20])(C)[O-:10].[AlH3]>>[H-:23].[H:20][O:10][C:21](=[CH2:22])C.[AlH3] 10=20;20,21=21,22;22,23=23
7197

---

[H:12][C:4]([H:13])([H:14])[C:6]([H:15])([H:16])[C:7]([C:8]([H:17])([H:18])[H:19])([C:9]([H:20])([H:21])[H:22])[O:3][Al-:2]([H:23])([H:24])[H:25].[H:1][O+:5]([H:10])[H:11]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('7\tsigma\t6\t2', '1\tsigma\t5\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].CCC(C)(C)[O:10][AlH3-:11]>>[H:20][O:10]C(C)(C)CC.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C[CH2:11][C:10](C)(C)O[AlH3-]>>[H:20][C:10](C)(C)O[AlH3-].C[CH2+:11].[OH2:21] 10,11=10,20;20,21=21
7209

---

[H:20][C:8]([H:21])([H:22])[C@@:3]1([C@:7]([O:4]1)([C:11]([H:28])([H:29])[H:30])[C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[H:27].[H:2][Al-:1]([H:12])([H:13])[H:14]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('2\tsigma\t1\t2', '5\tsigma\t15\t2')
σ_H-Al > σ^*_C-O [H:10][AlH3-:11].CC[C@]1([C@:20]([O:21]1)(C)CC)C>>[H:10][C@:20](C)(CC)[C@](C)(CC)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-H [H:21][CH2:20]C[C@]1([C@](O1)(C)CC)C.[H:10][AlH3-:11]>>[H-:21].[H:10][CH2:20]C[C@]1([C@](O1)(C)CC)C.[AlH3:11] 10,11=10,20;20,21=21
7212

---

[H:20][C:8]([H:21])([H:22])[C@@:3]1([C@:7]([O:4]1)([C:11]([H:28])([H:29])[H:30])[C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[H:27].[H:2][Al-:1]([H:12])([H:13])[H:14]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('6\tsigma\t5\t2', '3\tsigma\t4\t2')
σ_H-Al > σ^*_C-O [H:10][AlH3-:11].CC[C@]1([C@:20]([O:21]1)(C)CC)C>>[H:10][C@:20](C)(CC)[C@](C)(CC)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][CH2:10][C@]1([C@:20]([O:21]1)(C)CC)C.[AlH4-]>>[CH3+:11].CC[C@:20]1([CH2:10][C@]1(C)[O-:21])C.[AlH4-] 10,11=10,20;20,21=21
7212

---

[H:20][C:8]([H:21])([H:22])[C@@:3]1([C@:7]([O:4]1)([C:11]([H:28])([H:29])[H:30])[C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[H:27].[H:2][Al-:1]([H:12])([H:13])[H:14]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('7\tsigma\t11\t2', '3\tsigma\t4\t2')
σ_H-Al > σ^*_C-O [H:10][AlH3-:11].CC[C@]1([C@:20]([O:21]1)(C)CC)C>>[H:10][C@:20](C)(CC)[C@](C)(CC)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_C-C > σ^*_C-O CC[C@:10]1([C@:20]([O:21]1)(C)CC)[CH3:11].[AlH4-]>>[CH3+:11].CC[C@:20](=[C@@:10](CC)[O-:21])C.[AlH4-] 10,11=10,20;20,21=21
7212

---

[H:20][C:8]([H:21])([H:22])[C@@:3]1([C@:7]([O:4]1)([C:11]([H:28])([H:29])[H:30])[C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[H:27].[H:2][Al-:1]([H:12])([H:13])[H:14]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('10\tsigma\t25\t2', '3\tsigma\t4\t2')
σ_H-Al > σ^*_C-O [H:10][AlH3-:11].CC[C@]1([C@:20]([O:21]1)(C)CC)C>>[H:10][C@:20](C)(CC)[C@](C)(CC)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10]C[C@:20]1([C@]([O:21]1)(C)CC)C.[AlH4-]>>[H+:11].CC[C@@](C)([C@:20]1(C[CH2:10]1)C)[O-:21].[AlH4-] 10,11=10,20;20,21=21
7212

---

[H:20][C:8]([H:21])([H:22])[C@@:3]1([C@:7]([O:4]1)([C:11]([H:28])([H:29])[H:30])[C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[C:9]([H:23])([H:24])[C:10]([H:25])([H:26])[H:27].[H:2][Al-:1]([H:12])([H:13])[H:14]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('25\tsigma\t10\t2', '3\tsigma\t4\t2')
σ_H-Al > σ^*_C-O [H:10][AlH3-:11].CC[C@]1([C@:20]([O:21]1)(C)CC)C>>[H:10][C@:20](C)(CC)[C@](C)(CC)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]C[C@:20]1([C@]([O:21]1)(C)CC)C.[AlH4-]>>[H:10][C@:20](C)(C[CH2+:11])[C@](C)(CC)[O-:21].[AlH4-] 10,11=10,20;20,21=21
7212

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C@:5]([H:6])([C:7]([H:17])([H:18])[H:19])[C@:8]([C:9]([H:20])([H:21])[H:22])([C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[H:27])[O-:2].[H:28][Al:1]([H:29])[H:30]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '9\tsigma\t20\t2')
n_O > p_Al CC[C@H](C)[C@](C)(CC)[O-:10].[AlH3:20]>>CC[C@H](C)[C@](C)(CC)[O:10][AlH3-:20] 10=20
n_O > σ^*_C-H [H:21][CH2:20][C@](CC)([C@@H](C)CC)[O-:10].[AlH3]>>[H-:21].CC[C@H](C)[C@]1([CH2:20][O:10]1)CC.[AlH3] 10=20;20,21=21
7215

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C@:5]([H:6])([C:7]([H:17])([H:18])[H:19])[C@:8]([C:9]([H:20])([H:21])[H:22])([C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[H:27])[O-:2].[H:28][Al:1]([H:29])[H:30]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > p_Al CC[C@H](C)[C@](C)(CC)[O-:10].[AlH3:20]>>CC[C@H](C)[C@](C)(CC)[O:10][AlH3-:20] 10=20
n_O > σ^*_C-C CC[C@H](C)[C@](C)([CH2:20][CH3:21])[O-:10].[AlH3]>>[CH3-:21].CC[C@H](C)[C@@]1([CH2:20][O:10]1)C.[AlH3] 10=20;20,21=21
7215

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C@:5]([H:6])([C:7]([H:17])([H:18])[H:19])[C@:8]([C:9]([H:20])([H:21])[H:22])([C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[H:27])[O-:2].[H:28][Al:1]([H:29])[H:30]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('12\tsigma\t3\t2', '1\tp\tNone\t0')
n_O > p_Al CC[C@H](C)[C@](C)(CC)[O-:10].[AlH3:20]>>CC[C@H](C)[C@](C)(CC)[O:10][AlH3-:20] 10=20
σ_H-C > p_Al [H:10][CH2:11]C[C@H](C)[C@](C)(CC)[O-].[AlH3:20]>>[H:10][AlH3-:20].CC[C@@](C)([C@@H](C)C[CH2+:11])[O-] 10,11=10,20
7215

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C@:5]([H:6])([C:7]([H:17])([H:18])[H:19])[C@:8]([C:9]([H:20])([H:21])[H:22])([C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[H:27])[O-:2].[H:28][Al:1]([H:29])[H:30]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('15\tsigma\t4\t2', '1\tp\tNone\t0')
n_O > p_Al CC[C@H](C)[C@](C)(CC)[O-:10].[AlH3:20]>>CC[C@H](C)[C@](C)(CC)[O:10][AlH3-:20] 10=20
σ_H-C > p_Al [H:10][CH:11](C)[C@H](C)[C@](C)(CC)[O-].[AlH3:20]>>[H:10][AlH3-:20].CC[C@@](C)([C@@H](C)[CH+:11]C)[O-] 10,11=10,20
7215

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C@:5]([H:6])([C:7]([H:17])([H:18])[H:19])[C@:8]([C:9]([H:20])([H:21])[H:22])([C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[H:27])[O-:2].[H:28][Al:1]([H:29])[H:30]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('23\tsigma\t10\t2', '1\tp\tNone\t0')
n_O > p_Al CC[C@H](C)[C@](C)(CC)[O-:10].[AlH3:20]>>CC[C@H](C)[C@](C)(CC)[O:10][AlH3-:20] 10=20
σ_H-C > p_Al [H:10][CH:11](C)[C@@](C)([C@@H](C)CC)[O-].[AlH3:20]>>[H:10][AlH3-:20].CC[C@H](C)[C@](C)([CH+:11]C)[O-] 10,11=10,20
7215

---

[H:16][C:4]([H:17])([H:18])[C:6]([H:19])([H:20])[C@:7]([H:8])([C:9]([H:21])([H:22])[H:23])[C@:10]([C:11]([H:24])([H:25])[H:26])([C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[H:31])[O:3][Al-:2]([H:32])([H:33])[H:34].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '4\tsigma\t16\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].CC[C@H](C)[C@](C)(CC)[O:10][AlH3-:11]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)CC.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_C-H [H:21][CH2:20]C[C@H](C)[C@](C)(CC)[O:10][AlH3-:11].[OH3+]>>[H-:21].CC[C@]1([C@H](C[CH2:20][O:10]1)C)C.[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7218

---

[H:16][C:4]([H:17])([H:18])[C:6]([H:19])([H:20])[C@:7]([H:8])([C:9]([H:21])([H:22])[H:23])[C@:10]([C:11]([H:24])([H:25])[H:26])([C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[H:31])[O:3][Al-:2]([H:32])([H:33])[H:34].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '6\tsigma\t7\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].CC[C@H](C)[C@](C)(CC)[O:10][AlH3-:11]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)CC.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_C-C C[CH2:20][C@H:21](C)[C@](C)(CC)[O:10][AlH3-:11].[OH3+]>>CC[C@@](C)([C@H-:21]C)[O:10][CH2:20]C.[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7218

---

[H:16][C:4]([H:17])([H:18])[C:6]([H:19])([H:20])[C@:7]([H:8])([C:9]([H:21])([H:22])[H:23])[C@:10]([C:11]([H:24])([H:25])[H:26])([C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[H:31])[O:3][Al-:2]([H:32])([H:33])[H:34].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '7\tsigma\t8\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].CC[C@H](C)[C@](C)(CC)[O:10][AlH3-:11]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)CC.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_C-H [H:21][C@:20](C)(CC)[C@](C)(CC)[O:10][AlH3-:11].[OH3+]>>[H-:21].CC[C@:20]1([C@]([O:10]1)(C)CC)C.[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7218

---

[H:16][C:4]([H:17])([H:18])[C:6]([H:19])([H:20])[C@:7]([H:8])([C:9]([H:21])([H:22])[H:23])[C@:10]([C:11]([H:24])([H:25])[H:26])([C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[H:31])[O:3][Al-:2]([H:32])([H:33])[H:34].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '27\tsigma\t12\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].CC[C@H](C)[C@](C)(CC)[O:10][AlH3-:11]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)CC.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_H-C [H:20][CH:21](C)[C@@](C)([C@@H](C)CC)[O:10][AlH3-:11].[OH3+]>>[H:20][O:10][C@@](C)([CH-:21]C)[C@@H](C)CC.[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7218

---

[H:18][C:1](=[O:2])[C:7]([H:16])([H:17])[C:5](=[O:6])[O:4][C:3]([H:13])([H:14])[H:15].[H:12][Al-:11]([H:8])([H:9])[H:10]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('7\tsigma\t5\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].COC(=O)C[CH:20]=[O:21]>>[H:10][CH:20](CC(=O)OC)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O CO[C:11](=O)[CH2:10][CH:20]=[O:21].[AlH4-]>>CO[C+:11]=O.[CH2:10]=[CH:20][O-:21].[AlH4-] 10,11=10,20;20,21=21
7221

---

[H:10018][C:10001](=[O:10002])[C:10007]([H:10016])([H:10017])[C:10005](=[O:10006])[O:10004][C:10003]([H:10013])([H:10014])[H:10015].[H:18][C:1](=[O:2])[C:7]([H:16])([H:17])[C:5](=[O:6])[O:4][C:3]([H:13])([H:14])[H:15].[H:12][Al-:11]([H:8])([H:9])[H:10]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10001\tsigma\t10007\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].COC(=O)CC=O.COC(=O)C[CH:20]=[O:21]>>[H:10][CH:20](CC(=O)OC)[O-:21].COC(=O)CC=O.[AlH3:11] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O COC(=O)[CH2:11][CH:10]=O.COC(=O)C[CH:20]=[O:21].[AlH4-]>>COC(=O)[CH2+:11].COC(=O)C[CH:20]([CH:10]=O)[O-:21].[AlH4-] 10,11=10,20;20,21=21
7223

---

[H:13][C:3]([H:14])([H:15])[O:4][C:1](=[O:2])[C:5]([H:16])([H:17])[C:6]([H:18])([H:19])[O-:7].[H:12][Al-:11]([H:8])([H:9])[H:10]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '1\tsigma\t4\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CO[C:20](=[O:21])CC[O-]>>[H:10][C:20](CC[O-])([O-:21])OC.[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-O [H:10][AlH3-:11].C[O:21][C:20](=O)CC[O-]>>[H:10][C:20](=O)CC[O-].C[O-:21].[AlH3:11] 10,11=10,20;20,21=21
7224

---

[H:13][C:3]([H:14])([H:15])[O:4][C:1](=[O:2])[C:5]([H:16])([H:17])[C:6]([H:18])([H:19])[O-:7].[H:12][Al-:11]([H:8])([H:9])[H:10]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('4\tsigma\t3\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CO[C:20](=[O:21])CC[O-]>>[H:10][C:20](CC[O-])([O-:21])OC.[AlH3:11] 10,11=10,20;20,21=21
σ_O-C > π^*_C=O [CH3:11][O:10][C:20](=[O:21])CC[O-].[AlH4-]>>[CH3+:11].C(C[O-])[C:20](=[O:10])[O-:21].[AlH4-] 10,11=10,20;20,21=21
7224

---

[H:13][C:3]([H:14])([H:15])[O:4][C:1](=[O:2])[C:5]([H:16])([H:17])[C:6]([H:18])([H:19])[O-:7].[H:10012][Al-:10011]([H:10008])([H:10009])[H:10010].[H:12][Al-:11]([H:8])([H:9])[H:10]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '10011\tsigma\t10012\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CO[C:20](=[O:21])CC[O-].[AlH4-]>>[H:10][C:20](CC[O-])([O-:21])OC.[AlH4-].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_Al-H [H:21][AlH3-:20].[H:10][AlH3-:11].COC(=O)CC[O-]>>[H-:21].[H:10][AlH3-:20].COC(=O)CC[O-].[AlH3:11] 10,11=10,20;20,21=21
7225

---

[H:10009][C:10004]([H:10010])([H:10011])[O:10003][C@:10001]([H:10005])([C:10006]([H:10012])([H:10013])[C:10007]([H:10014])([H:10015])[O-:10008])[O-:10002].[H:9][C:4]([H:10])([H:11])[O:3][C@:1]([H:5])([C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[O-:8])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10004\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CO[C@H](CC[O-])[O-].C[O:21][C@H:20](CC[O-])[O-:10]>>C[O-:21].CO[C@H](CC[O-])[O-].C(C[O-])[C@H:20]=[O:10] 10=20;20,21=21
σ_O-C > σ^*_C-O [CH3:11][O:10][C@H](CC[O-])[O-].C[O:21][C@H:20](CC[O-])[O-]>>[CH3+:11].C[O-:21].C(C[O-])[C@H]([O-])[O:10][C@@H:20](CC[O-])[O-] 10,11=10,20;20,21=21
7229

---

[H:10009][C:10004]([H:10010])([H:10011])[O:10003][C@:10001]([H:10005])([C:10006]([H:10012])([H:10013])[C:10007]([H:10014])([H:10015])[O-:10008])[O-:10002].[H:9][C:4]([H:10])([H:11])[O:3][C@:1]([H:5])([C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[O-:8])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CO[C@H](CC[O-])[O-].C[O:21][C@H:20](CC[O-])[O-:10]>>C[O-:21].CO[C@H](CC[O-])[O-].C(C[O-])[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_C-O C[O:10][C@H](CC[O-])[O-].C[O:21][C@H:20](CC[O-])[O-]>>C[O-:21].C[O+:10]([C@H](CC[O-])[O-])[C@@H:20](CC[O-])[O-] 10=20;20,21=21
7229

---

[H:15][C:1](=[O:2])[C:3]([H:9])([H:10])[C:4]([H:13])([H:14])[O-:5].[H:12][Al-:11]([H:6])([H:7])[H:8]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C(C[O-])[CH:20]=[O:21]>>[H:10][CH:20](CC[O-])[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > π^*_O=C > σ^*_C-C [H:10][AlH3-:11].[CH2:22]([CH2:23][O-])[CH:21]=[O:20]>>[H:10][O:20][CH:21]=[CH2:22].[CH2-:23][O-].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7230

---

[H:15][C:1](=[O:2])[C:3]([H:9])([H:10])[C:4]([H:13])([H:14])[O-:5].[H:12][Al-:11]([H:6])([H:7])[H:8]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('3\tsigma\t4\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C(C[O-])[CH:20]=[O:21]>>[H:10][CH:20](CC[O-])[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [CH2:10]([CH2:11][O-])[CH:20]=[O:21].[AlH4-]>>[CH2:10]=[CH:20][O-:21].[CH2+:11][O-].[AlH4-] 10,11=10,20;20,21=21
7230

---

[H:10007][C:10003]([H:10008])([C:10004]([H:10009])([H:10010])[O-:10005])[C:10006]([H:10011])([H:10012])[O-:10002].[H:7][C:3]([H:8])([C:4]([H:9])([H:10])[O-:5])[C:6]([H:11])([H:12])[O-:2].[H:13][Al:1]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '10002\tsigma\t10006\t2')
n_O > p_Al C(C[O-])C[O-].C(C[O-])C[O-:10].[AlH3:20]>>C(C[O-])C[O-].C(C[O-])C[O:10][AlH3-:20] 10=20
n_O > σ^*_O-C C(C[O-])[CH2:21][O-:20].C(C[O-])C[O-:10].[AlH3]>>[CH2-:21]CC[O-].C(C[O-])C[O:10][O-:20].[AlH3] 10=20;20,21=21
7234

---

[H:12][C:4]([H:13])([C:6]([H:14])([H:15])[O:7][Al-:8]([H:16])([H:17])[H:18])[C:9]([H:19])([H:20])[O:3][Al-:2]([H:21])([H:22])[H:23].[H:1][O+:5]([H:10])[H:11]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '16\tsigma\t8\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C(CO[AlH3-])C[O:10][AlH3-:11]>>[H:20][O:10]CCCO[AlH3-].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_H-Al [H:20][AlH2-:21]OCCC[O:10][AlH3-:11].[OH3+]>>[H:20][O:10]CCCO[AlH2-2:21].[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7239

---

[H:12][C:4]([H:13])([C:6]([H:14])([H:15])[O:7][Al-:8]([H:16])([H:17])[H:18])[C:9]([H:19])([H:20])[O:3][Al-:2]([H:21])([H:22])[H:23].[H:1][O+:5]([H:10])[H:11]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('4\tsigma\t6\t2', '1\tsigma\t5\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C(CO[AlH3-])C[O:10][AlH3-:11]>>[H:20][O:10]CCCO[AlH3-].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH2:10]([CH2:11]O[AlH3-])CO[AlH3-]>>[H:20][CH2:10]CO[AlH3-].[CH2+:11]O[AlH3-].[OH2:21] 10,11=10,20;20,21=21
7239

---

[H:11][C:4]([H:12])([C:6]([H:13])([H:14])[O:7][H:15])[C:8]([H:16])([H:17])[O:3][Al-:2]([H:18])([H:19])[H:20].[H:1][O+:5]([H:9])[H:10]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('6\tsigma\t7\t2', '1\tsigma\t5\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C(CO)C[O:10][AlH3-:11]>>[H:20][O:10]CCCO.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH2+:21].C([CH2:10][OH:11])CO[AlH3-]>>[H:20][CH2:10]CCO[AlH3-].[OH2:21].[OH+:11] 10,11=10,20;20,21=21
7242

---

[H:10011][C:10004]([H:10012])([C:10006]([H:10013])([H:10014])[O:10007][H:10015])[C:10008]([H:10016])([H:10017])[O:10003][Al-:10002]([H:10018])([H:10019])[H:10020].[H:11][C:4]([H:12])([C:6]([H:13])([H:14])[O:7][H:15])[C:8]([H:16])([H:17])[O:3][Al-:2]([H:18])([H:19])[H:20].[H:1][O+:5]([H:9])[H:10]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10003\tsigma\t10008\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C(CO)CO[AlH3-].C(CO)C[O:10][AlH3-:11]>>[H:20][O:10]CCCO.C(CO)CO[AlH3-].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_O-C C(CO)[CH2:21][O:20][AlH3-].C(CO)C[O:10][AlH3-:11].[OH3+]>>[CH2-:21]CCO.C(CO)C[O:10][O:20][AlH3-].[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7243

---

[H:11][C:4]([H:12])([C:6]([H:13])([H:14])[O:7][H:15])[C:8]([H:16])([H:17])[O:3][Al-:2]([H:18])([H:19])[H:20].[H:10001][O+:10005]([H:10009])[H:10010].[H:1][O+:5]([H:9])[H:10]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t5\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C(CO)C[O:10][AlH3-:11].[OH3+]>>[H:20][O:10]CCCO.[OH3+].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH2+:11].[H:20][OH2+:21].C(CO)CO[AlH3-]>>[H:10][H:20].C(CO)CO[AlH3-].[OH2:21].[OH2+2:11] 10,11=10,20;20,21=21
7244

---

[H:11][C:4]([H:12])([C:6]([H:13])([H:14])[O:7][H:15])[C:8]([H:16])([H:17])[O:3][Al-:2]([H:18])([H:19])[H:20].[H:10001][O+:10005]([H:10009])[H:10010].[H:1][O+:5]([H:9])[H:10]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C(CO)C[O:10][AlH3-:11].[OH3+]>>[H:20][O:10]CCCO.[OH3+].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].C(CO)CO[AlH3-].[OH3+:10]>>[H:20][OH3+2:10].C(CO)CO[AlH3-].[OH2:21] 10=20;20,21=21
7244

---

[H:9][C:4]([H:10])([H:11])[O:3][C@@:1]([H:5])([C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[O-:8])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t4\t2; 3\tsigma\t1\t2')
n_O > σ^*_C-O C[O:21][C@@H:20](CC[O-])[O-:10]>>C[O-:21].C(C[O-])[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH2:21][O:22][C@@H:23](CC[O-])[O-:10]>>[H:20][O:10][C@@H-:23]CC[O-].[CH2:21]=[O:22] 10=20;20,21=21,22;22,23=23
7245

---

[H:9][C:4]([H:10])([H:11])[O:3][C@@:1]([H:5])([C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[O-:8])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t7\t2; 6\tsigma\t1\t2')
n_O > σ^*_C-O C[O:21][C@@H:20](CC[O-])[O-:10]>>C[O-:21].C(C[O-])[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C@@H:23]([O-:10])OC)[O-]>>[H:20][O:10][C@@H-:23]OC.[CH2:22]=[CH:21][O-] 10=20;20,21=21,22;22,23=23
7245

---

[H:24][C:9]1([C:8]([O:7][C:6]([O:10]1)([H:21])[C:5]([H:19])([H:20])[C:1](=[O:2])[O:4][C:3]([H:16])([H:17])[H:18])([H:22])[H:23])[H:25].[H:12][Al-:11]([H:13])([H:14])[H:15]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '2\tpi\t1\t2; 5\tsigma\t19\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CO[C:20](=[O:21])CC1OCCO1>>[H:10][C:20](CC1OCCO1)([O-:21])OC.[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > π^*_O=C > σ^*_C-H [H:23][CH:22](C1OCCO1)[C:21](=[O:20])OC.[H:10][AlH3-:11]>>[H-:23].[H:10][O:20][C:21](=[CH:22]C1OCCO1)OC.[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7248

---

[H:24][C:9]1([C:8]([O:7][C:6]([O:10]1)([H:21])[C:5]([H:19])([H:20])[C:1](=[O:2])[O:4][C:3]([H:16])([H:17])[H:18])([H:22])[H:23])[H:25].[H:12][Al-:11]([H:13])([H:14])[H:15]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '6\tsigma\t5\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CO[C:20](=[O:21])CC1OCCO1>>[H:10][C:20](CC1OCCO1)([O-:21])OC.[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-C [H:10][AlH3-:11].COC(=O)[CH2:21][CH:20]1OCCO1>>[H:10][CH:20]1OCCO1.COC(=O)[CH2-:21].[AlH3:11] 10,11=10,20;20,21=21
7248

---

[H:24][C:9]1([C:8]([O:7][C:6]([O:10]1)([H:21])[C:5]([H:19])([H:20])[C:1](=[O:2])[O:4][C:3]([H:16])([H:17])[H:18])([H:22])[H:23])[H:25].[H:12][Al-:11]([H:13])([H:14])[H:15]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '16\tsigma\t3\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CO[C:20](=[O:21])CC1OCCO1>>[H:10][C:20](CC1OCCO1)([O-:21])OC.[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C [H:20][CH2:21]OC(=O)CC1OCCO1.[H:10][AlH3-:11]>>[H:20][H:10].[CH2-:21]OC(=O)CC1OCCO1.[AlH3:11] 10,11=10,20;20,21=21
7248

---

[H:24][C:9]1([C:8]([O:7][C:6]([O:10]1)([H:21])[C:5]([H:19])([H:20])[C:1](=[O:2])[O:4][C:3]([H:16])([H:17])[H:18])([H:22])[H:23])[H:25].[H:12][Al-:11]([H:13])([H:14])[H:15]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CO[C:20](=[O:21])CC1OCCO1>>[H:10][C:20](CC1OCCO1)([O-:21])OC.[AlH3:11] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O CO[C:20](=[O:21])[CH2:10][CH:11]1OCCO1.[AlH4-]>>CO[C:20](=[CH2:10])[O-:21].C1CO[CH+:11]O1.[AlH4-] 10,11=10,20;20,21=21
7248

---

[H:20][C:10]1([C:9]([O:8][C:7]([O:11]1)([H:17])[C:6]([H:15])([H:16])[C@:1]([H:5])([O-:2])[O:3][C:4]([H:12])([H:13])[H:14])([H:18])[H:19])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_C-O C[O:21][C@H:20](CC1OCCO1)[O-:10]>>C[O-:21].C1COC(O1)C[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_C-C CO[C@H]([CH2:20][CH:21]1OCCO1)[O-:10]>>CO[C@@H]1[CH2:20][O:10]1.C1CO[CH-:21]O1 10=20;20,21=21
7251

---

[H:20][C:10]1([C:9]([O:8][C:7]([O:11]1)([H:17])[C:6]([H:15])([H:16])[C@:1]([H:5])([O-:2])[O:3][C:4]([H:12])([H:13])[H:14])([H:18])[H:19])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_C-O C[O:21][C@H:20](CC1OCCO1)[O-:10]>>C[O-:21].C1COC(O1)C[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_C-C CO[C@H]([CH2:21][CH:20]1OCCO1)[O-:10]>>CO[C@H]([CH2-:21])[O:10][CH:20]1OCCO1 10=20;20,21=21
7251

---

[H:21][C:1](=[O:2])[C:8]([H:19])([H:20])[C:6]1([O:5][C:4]([C:3]([O:7]1)([H:14])[H:15])([H:16])[H:17])[H:18].[H:12][Al-:11]([H:9])([H:10])[H:13]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '2\tpi\t1\t2; 8\tsigma\t19\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C1COC(O1)C[CH:20]=[O:21]>>[H:10][CH:20](CC1OCCO1)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > π^*_O=C > σ^*_C-H [H:23][CH:22]([CH:21]=[O:20])C1OCCO1.[H:10][AlH3-:11]>>[H-:23].[H:10][O:20][CH:21]=[CH:22]C1OCCO1.[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7254

---

[H:21][C:1](=[O:2])[C:8]([H:19])([H:20])[C:6]1([O:5][C:4]([C:3]([O:7]1)([H:14])[H:15])([H:16])[H:17])[H:18].[H:12][Al-:11]([H:9])([H:10])[H:13]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '2\tpi\t1\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C1COC(O1)C[CH:20]=[O:21]>>[H:10][CH:20](CC1OCCO1)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > π^*_O=C [H:10][AlH3-:11].C1COC(O1)C[CH:21]=[O:20]>>[H:10][O:20][CH-:21]CC1OCCO1.[AlH3:11] 10,11=10,20;20,21=21
7254

---

[H:21][C:1](=[O:2])[C:8]([H:19])([H:20])[C:6]1([O:5][C:4]([C:3]([O:7]1)([H:14])[H:15])([H:16])[H:17])[H:18].[H:12][Al-:11]([H:9])([H:10])[H:13]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('5\tsigma\t4\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C1COC(O1)C[CH:20]=[O:21]>>[H:10][CH:20](CC1OCCO1)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-C > π^*_C=O [CH2:11]1COC([O:10]1)C[CH:20]=[O:21].[AlH4-]>>[CH2+:11]COC1C[CH:20]([O:10]1)[O-:21].[AlH4-] 10,11=10,20;20,21=21
7254

---

[H:21][C:1](=[O:2])[C:8]([H:19])([H:20])[C:6]1([O:5][C:4]([C:3]([O:7]1)([H:14])[H:15])([H:16])[H:17])[H:18].[H:12][Al-:11]([H:9])([H:10])[H:13]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('19\tsigma\t8\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C1COC(O1)C[CH:20]=[O:21]>>[H:10][CH:20](CC1OCCO1)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11]([CH:20]=[O:21])C1OCCO1.[AlH4-]>>[H:10][CH:20]([CH+:11]C1OCCO1)[O-:21].[AlH4-] 10,11=10,20;20,21=21
7254

---

[H:21][C:1](=[O:2])[C:8]([H:19])([H:20])[C:6]1([O:5][C:4]([C:3]([O:7]1)([H:14])[H:15])([H:16])[H:17])[H:18].[H:10012][Al-:10011]([H:10009])([H:10010])[H:10013].[H:12][Al-:11]([H:9])([H:10])[H:13]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '10012\tsigma\t10011\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C1COC(O1)C[CH:20]=[O:21].[AlH4-]>>[H:10][CH:20](CC1OCCO1)[O-:21].[AlH4-].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-Al [H:20][AlH3-:21].[H:10][AlH3-:11].C1COC(O1)CC=O>>[H:20][H:10].C1COC(O1)CC=O.[AlH3-2:21].[AlH3:11] 10,11=10,20;20,21=21
7255

---

[H:10021][C:10001](=[O:10002])[C:10008]([H:10019])([H:10020])[C:10006]1([O:10005][C:10004]([C:10003]([O:10007]1)([H:10014])[H:10015])([H:10016])[H:10017])[H:10018].[H:21][C:1](=[O:2])[C:8]([H:19])([H:20])[C:6]1([O:5][C:4]([C:3]([O:7]1)([H:14])[H:15])([H:16])[H:17])[H:18].[H:12][Al-:11]([H:9])([H:10])[H:13]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10001\tpi\t10002\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C1COC(O1)CC=O.C1COC(O1)C[CH:20]=[O:21]>>[H:10][CH:20](CC1OCCO1)[O-:21].C1COC(O1)CC=O.[AlH3:11] 10,11=10,20;20,21=21
π_C=O > π^*_C=O C1COC(O1)C[CH:10]=[O:11].C1COC(O1)C[CH:20]=[O:21].[AlH4-]>>C1COC(O1)C[CH:20]([CH:10](CC2OCCO2)[O+:11])[O-:21].[AlH4-] 10,11=10,20;20,21=21
7256

---

[H:12][C:4]1([C:3]([O:7][C:6]([O:5]1)([H:14])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[O-:2])([H:10])[H:11])[H:13].[H:19][Al:1]([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '12\tsigma\t4\t2; 3\tsigma\t7\t2')
n_O > p_Al C1COC(O1)CC[O-:10].[AlH3:20]>>C1COC(O1)CC[O:10][AlH3-:20] 10=20
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]1[CH2:22][O:23]C(O1)CC[O-:10].[AlH3]>>[H:20][O:10]CCC([O-:23])O[CH:21]=[CH2:22].[AlH3] 10=20;20,21=21,22;22,23=23
7257

---

[H:12][C:4]1([C:3]([O:7][C:6]([O:5]1)([H:14])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[O-:2])([H:10])[H:11])[H:13].[H:19][Al:1]([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '14\tsigma\t6\t2; 5\tsigma\t4\t2')
n_O > p_Al C1COC(O1)CC[O-:10].[AlH3:20]>>C1COC(O1)CC[O:10][AlH3-:20] 10=20
n_O > σ^*_H-C > σ^*_O-C [H:20][C:21]1([O:22][CH2:23]CO1)CC[O-:10].[AlH3]>>[H:20][O:10]CC[C:21](=[O:22])OC[CH2-:23].[AlH3] 10=20;20,21=21,22;22,23=23
7257

---

[H:12][C:4]1([C:3]([O:7][C:6]([O:5]1)([H:14])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[O-:2])([H:10])[H:11])[H:13].[H:19][Al:1]([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > p_Al C1COC(O1)CC[O-:10].[AlH3:20]>>C1COC(O1)CC[O:10][AlH3-:20] 10=20
n_O > σ^*_C-O C1CO[CH:20]([O:21]1)CC[O-:10].[AlH3]>>C1C[O:10][CH:20]1OCC[O-:21].[AlH3] 10=20;20,21=21
7257

---

[H:12][C:4]1([C:3]([O:7][C:6]([O:5]1)([H:14])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[O-:2])([H:10])[H:11])[H:13].[H:19][Al:1]([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '14\tsigma\t6\t2; 8\tsigma\t9\t2')
n_O > p_Al C1COC(O1)CC[O-:10].[AlH3:20]>>C1COC(O1)CC[O:10][AlH3-:20] 10=20
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1(OCCO1)[CH2:22][CH2:23][O-:10].[AlH3]>>[H:20][O:10][CH2-:23].[CH2:22]=[C:21]1OCCO1.[AlH3] 10=20;20,21=21,22;22,23=23
7257

---

[H:12][C:4]1([C:3]([O:7][C:6]([O:5]1)([H:14])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[O-:2])([H:10])[H:11])[H:13].[H:19][Al:1]([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '17\tsigma\t9\t2; 8\tsigma\t15\t2')
n_O > p_Al C1COC(O1)CC[O-:10].[AlH3:20]>>C1COC(O1)CC[O:10][AlH3-:20] 10=20
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22](C1OCCO1)[CH:21]([H:20])[O-:10].[AlH3]>>[H-:23].[H:20][O:10][CH:21]=[CH:22]C1OCCO1.[AlH3] 10=20;20,21=21,22;22,23=23
7257

---

[H:12][C:4]1([C:3]([O:7][C:6]([O:5]1)([H:14])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[O-:2])([H:10])[H:11])[H:13].[H:19][Al:1]([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '1\tsigma\t19\t2')
n_O > p_Al C1COC(O1)CC[O-:10].[AlH3:20]>>C1COC(O1)CC[O:10][AlH3-:20] 10=20
n_O > σ^*_Al-H [H:21][AlH2:20].C1COC(O1)CC[O-:10]>>[H-:21].C1COC(O1)CC[O:10][AlH2:20] 10=20;20,21=21
7257

---

[H:12][C:4]1([C:3]([O:7][C:6]([O:5]1)([H:14])[C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[O-:2])([H:10])[H:11])[H:13].[H:19][Al:1]([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('3\tsigma\t7\t2', '1\tp\tNone\t0')
n_O > p_Al C1COC(O1)CC[O-:10].[AlH3:20]>>C1COC(O1)CC[O:10][AlH3-:20] 10=20
σ_C-O > p_Al C1[CH2:10][O:11]C(O1)CC[O-].[AlH3:20]>>C(C[O-])C([O+:11])OC[CH2:10][AlH3-:20] 10,11=10,20
7257

---

[H:16][C:6]1([C:4]([O:9][C:8]([O:7]1)([H:18])[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O:3][Al-:2]([H:23])([H:24])[H:25])([H:14])[H:15])[H:17].[H:1][O+:5]([H:12])[H:13]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '8\tsigma\t18\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C1COC(O1)CC[O:10][AlH3-:11]>>[H:20][O:10]CCC1OCCO1.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_C-H [H:21][C:20]1(OCCO1)CC[O:10][AlH3-:11].[OH3+]>>[H-:21].C1C[O:10][C:20]12OCCO2.[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7260

---

[H:16][C:6]1([C:4]([O:9][C:8]([O:7]1)([H:18])[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O:3][Al-:2]([H:23])([H:24])[H:25])([H:14])[H:15])[H:17].[H:1][O+:5]([H:12])[H:13]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('4\tsigma\t9\t2', '1\tsigma\t5\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C1COC(O1)CC[O:10][AlH3-:11]>>[H:20][O:10]CCC1OCCO1.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH2+:21].C1[CH2:10][O:11]C(O1)CCO[AlH3-]>>[H:20][CH2:10]COC(CCO[AlH3-])[O+:11].[OH2:21] 10,11=10,20;20,21=21
7260

---

[H:16][C:6]1([C:4]([O:9][C:8]([O:7]1)([H:18])[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O:3][Al-:2]([H:23])([H:24])[H:25])([H:14])[H:15])[H:17].[H:1][O+:5]([H:12])[H:13]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('7\tsigma\t6\t2', '1\tsigma\t5\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C1COC(O1)CC[O:10][AlH3-:11]>>[H:20][O:10]CCC1OCCO1.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].[CH2:11]1COC([O:10]1)CCO[AlH3-]>>[H:20][O:10]C(CCO[AlH3-])OC[CH2+:11].[OH2:21] 10,11=10,20;20,21=21
7260

---

[H:16][C:6]1([C:4]([O:9][C:8]([O:7]1)([H:18])[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O:3][Al-:2]([H:23])([H:24])[H:25])([H:14])[H:15])[H:17].[H:1][O+:5]([H:12])[H:13]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('19\tsigma\t10\t2', '1\tsigma\t5\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C1COC(O1)CC[O:10][AlH3-:11]>>[H:20][O:10]CCC1OCCO1.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](CO[AlH3-])C1OCCO1.[H:20][OH2+:21]>>[H:10][H:20].C1COC(O1)[CH+:11]CO[AlH3-].[OH2:21] 10,11=10,20;20,21=21
7260

---

[H:16][C:6]1([C:4]([O:9][C:8]([O:7]1)([H:18])[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O:3][Al-:2]([H:23])([H:24])[H:25])([H:14])[H:15])[H:17].[H:10001][O+:10005]([H:10012])[H:10013].[H:1][O+:5]([H:12])[H:13]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('10005\tsigma\t10001\t2', '1\tsigma\t5\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C1COC(O1)CC[O:10][AlH3-:11].[OH3+]>>[H:20][O:10]CCC1OCCO1.[OH3+].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH2+:10].[H:20][OH2+:21].C1COC(O1)CCO[AlH3-]>>[H+:11].[H:20][OH2+:10].C1COC(O1)CCO[AlH3-].[OH2:21] 10,11=10,20;20,21=21
7262

---

[H:20][C:10]1([C:9]([O:8][C:7]([O:11]1)([H:17])[C:6]([H:15])([H:16])[C@@:1]([H:5])([O-:2])[O:3][C:4]([H:12])([H:13])[H:14])([H:18])[H:19])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_C-O C[O:21][C@@H:20](CC1OCCO1)[O-:10]>>C[O-:21].C1COC(O1)C[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_C-C CO[C@@H:21]([CH2:20]C1OCCO1)[O-:10]>>CO[C@@H-:21][O:10][CH2:20]C1OCCO1 10=20;20,21=21
7263

---

[H:20][C:10]1([C:9]([O:8][C:7]([O:11]1)([H:17])[C:6]([H:15])([H:16])[C@@:1]([H:5])([O-:2])[O:3][C:4]([H:12])([H:13])[H:14])([H:18])[H:19])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t11\t2')
n_O > σ^*_C-O C[O:21][C@@H:20](CC1OCCO1)[O-:10]>>C[O-:21].C1COC(O1)C[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_C-O CO[C@@H](C[CH:20]1[O:21]CCO1)[O-:10]>>CO[C@H]1C[CH:20]([O:10]1)OCC[O-:21] 10=20;20,21=21
7263

---

[H:20][C:10]1([C:9]([O:8][C:7]([O:11]1)([H:17])[C:6]([H:15])([H:16])[C@@:1]([H:5])([O-:2])[O:3][C:4]([H:12])([H:13])[H:14])([H:18])[H:19])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_C-O C[O:21][C@@H:20](CC1OCCO1)[O-:10]>>C[O-:21].C1COC(O1)C[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_C-C CO[C@@H](CC1O[CH2:21][CH2:20]O1)[O-:10]>>CO[C@H]1CC(O[CH2:20][O:10]1)O[CH2-:21] 10=20;20,21=21
7263

---

[H:20][C:10]1([C:9]([O:8][C:7]([O:11]1)([H:17])[C:6]([H:15])([H:16])[C@@:1]([H:5])([O-:2])[O:3][C:4]([H:12])([H:13])[H:14])([H:18])[H:19])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t7\t2')
n_O > σ^*_C-O C[O:21][C@@H:20](CC1OCCO1)[O-:10]>>C[O-:21].C1COC(O1)C[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21]1(OCCO1)C[C@@H]([O-:10])OC>>[H:20][O:10][C@H](C[C-:21]1OCCO1)OC 10=20;20,21=21
7263

---

[H:20][C:10]1([C:9]([O:8][C:7]([O:11]1)([H:17])[C:6]([H:15])([H:16])[C@@:1]([H:5])([O-:2])[O:3][C:4]([H:12])([H:13])[H:14])([H:18])[H:19])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[O:21][C@@H:20](CC1OCCO1)[O-:10]>>C[O-:21].C1COC(O1)C[C@H:20]=[O:10] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10][O:21][C@@H:20](CC1OCCO1)[O-]>>[H+:11].C1COC(O1)C[C@@H:20]([CH2:10][O-:21])[O-] 10,11=10,20;20,21=21
7263

---

[H:20][C:10]1([C:9]([O:8][C:7]([O:11]1)([H:17])[C:6]([H:15])([H:16])[C@@:1]([H:5])([O-:2])[O:3][C:4]([H:12])([H:13])[H:14])([H:18])[H:19])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('17\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[O:21][C@@H:20](CC1OCCO1)[O-:10]>>C[O-:21].C1COC(O1)C[C@H:20]=[O:10] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][C:11]1(OCCO1)C[C@@H:20]([O-])[O:21]C>>[H][C@@:20]([H:10])(C[C+:11]1OCCO1)[O-].C[O-:21] 10,11=10,20;20,21=21
7263

---

[H:10020][C:10010]1([C:10009]([O:10008][C:10007]([O:10011]1)([H:10017])[C:10006]([H:10015])([H:10016])[C@@:10001]([H:10005])([O-:10002])[O:10003][C:10004]([H:10012])([H:10013])[H:10014])([H:10018])[H:10019])[H:10021].[H:20][C:10]1([C:9]([O:8][C:7]([O:11]1)([H:17])[C:6]([H:15])([H:16])[C@@:1]([H:5])([O-:2])[O:3][C:4]([H:12])([H:13])[H:14])([H:18])[H:19])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CO[C@@H](CC1OCCO1)[O-].C[O:21][C@@H:20](CC1OCCO1)[O-:10]>>C[O-:21].CO[C@@H](CC1OCCO1)[O-].C1COC(O1)C[C@H:20]=[O:10] 10=20;20,21=21
σ_C-O > σ^*_C-O C[O:11][C@@H:10](CC1OCCO1)[O-].C[O:21][C@@H:20](CC1OCCO1)[O-]>>C[O-:21].C[O+:11].C1COC(O1)C[C@H:10]([C@H:20](CC2OCCO2)[O-])[O-] 10,11=10,20;20,21=21
7265

---

[H:10020][C:10010]1([C:10009]([O:10008][C:10007]([O:10011]1)([H:10017])[C:10006]([H:10015])([H:10016])[C@@:10001]([H:10005])([O-:10002])[O:10003][C:10004]([H:10012])([H:10013])[H:10014])([H:10018])[H:10019])[H:10021].[H:20][C:10]1([C:9]([O:8][C:7]([O:11]1)([H:17])[C:6]([H:15])([H:16])[C@@:1]([H:5])([O-:2])[O:3][C:4]([H:12])([H:13])[H:14])([H:18])[H:19])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CO[C@@H](CC1OCCO1)[O-].C[O:21][C@@H:20](CC1OCCO1)[O-:10]>>C[O-:21].CO[C@@H](CC1OCCO1)[O-].C1COC(O1)C[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_C-O C[O:10][C@@H](CC1OCCO1)[O-].C[O:21][C@@H:20](CC1OCCO1)[O-]>>C[O-:21].C[O+:10]([C@@H](CC1OCCO1)[O-])[C@H:20](CC2OCCO2)[O-] 10=20;20,21=21
7265

---

[H:10010][C:10001](=[O:10002])[C:10003]([H:10007])([H:10008])[H:10009].[H:10][C:1](=[O:2])[C:3]([H:7])([H:8])[H:9].[H:12][Al-:11]([H:4])([H:5])[H:6]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10001\tsigma\t10003\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CC=O.C[CH:20]=[O:21]>>[H:10][CH:20](C)[O-:21].CC=O.[AlH3:11] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [CH3:11][CH:10]=O.C[CH:20]=[O:21].[AlH4-]>>[CH3+:11].C[CH:20]([CH:10]=O)[O-:21].[AlH4-] 10,11=10,20;20,21=21
7268

---

[H:5][C:3]([H:6])([H:7])[C:4]([H:8])([H:9])[O-:2].[H:10][Al:1]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > p_Al CC[O-:10].[AlH3:20]>>CC[O:10][AlH3-:20] 10=20
n_O > σ^*_C-C [CH3:20][CH2:21][O-:10].[AlH3]>>[CH3:20][O:10][CH2-:21].[AlH3] 10=20;20,21=21
7269

---

[H:10009][C:10004]([H:10010])([H:10011])[C:10006]([H:10012])([H:10013])[O:10003][Al-:10002]([H:10014])([H:10015])[H:10016].[H:9][C:4]([H:10])([H:11])[C:6]([H:12])([H:13])[O:3][Al-:2]([H:14])([H:15])[H:16].[H:1][O+:5]([H:7])[H:8]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10012\tsigma\t10006\t2; 10003\tsigma\t10002\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].CCO[AlH3-].CC[O:10][AlH3-:11]>>[H:20][O:10]CC.CCO[AlH3-].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_H-C > σ^*_O-Al [H:20][CH:21](C)[O:22][AlH3-:23].CC[O:10][AlH3-:11].[OH3+]>>[H:20][O:10]CC.C[CH:21]=[O:22].[OH3+].[AlH3-2:23].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7273

---

[H:8][C:3]([H:9])([H:10])[C:1](=[O:2])[C:4]([H:13])([H:14])[H:15].[H:12][Al-:11]([H:5])([H:6])[H:7]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '8\tsigma\t3\t2; 1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C[C:20](=[O:21])C>>[H:10][C:20](C)(C)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.[H:10][AlH3-:11]>>[H:20][H:10].C[C:22](=[CH2:21])[O-:23].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7275

---

[H:10][C:4]([H:11])([H:12])[C:6]([H:13])([C:7]([H:14])([H:15])[H:16])[O:3][Al-:2]([H:17])([H:18])[H:19].[H:1][O+:5]([H:8])[H:9]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t6\t2', '1\tsigma\t5\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].CC(C)[O:10][AlH3-:11]>>[H:20][O:10]C(C)C.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].C[CH:11](C)[O:10][AlH3-]>>[H:20][O:10][AlH3-].C[CH+:11]C.[OH2:21] 10,11=10,20;20,21=21
7281

---

[H:6][C:4]([H:7])([H:8])[C@:1]([H:5])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t4\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@H:20]([O-:10])[Cl:21]>>C[C@@H:20]=[O:10].[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-Cl [H:20][CH2:21][C@H:22]([O-:10])[Cl:23]>>[H:20][O:10][C@H:22]=[CH2:21].[Cl-:23] 10=20;20,21=21,22;22,23=23
7287

---

[H:6][C:4]([H:7])([H:8])[C@:1]([H:5])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t1\t2')
n_O > σ^*_C-Cl C[C@H:20]([O-:10])[Cl:21]>>C[C@@H:20]=[O:10].[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21](C)([O-:10])Cl>>[H:20][O:10][C@@-:21](C)Cl 10=20;20,21=21
7287

---

[H:10][C:1](=[O:2])[C:3]([H:7])([H:8])[H:9].[H:12][Al-:11]([H:4])([H:5])[H:6]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '1\tsigma\t3\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C[CH:20]=[O:21]>>[H:10][CH:20](C)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-C [H:10][AlH3-:11].[CH3:21][CH:20]=O>>[H:10][CH:20]=O.[CH3-:21].[AlH3:11] 10,11=10,20;20,21=21
7290

---

[H:10][C:1](=[O:2])[C:3]([H:7])([H:8])[H:9].[H:12][Al-:11]([H:4])([H:5])[H:6]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '2\tpi\t1\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C[CH:20]=[O:21]>>[H:10][CH:20](C)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > π^*_O=C [H:10][AlH3-:11].C[CH:21]=[O:20]>>[H:10][O:20][CH-:21]C.[AlH3:11] 10,11=10,20;20,21=21
7290

---

[H:5][C:3]([H:6])([H:7])[C:4]([H:8])([H:9])[O-:2].[H:10][Al:1]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > p_Al CC[O-:10].[AlH3:20]>>CC[O:10][AlH3-:20] 10=20
n_O > σ^*_C-C [CH3:20][CH2:21][O-:10].[AlH3]>>[CH3:20][O:10][CH2-:21].[AlH3] 10=20;20,21=21
7293

---

[H:5][C:3]([H:6])([H:7])[C:4]([H:8])([H:9])[O-:2].[H:10][Al:1]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('4\tsigma\t3\t2', '1\tp\tNone\t0')
n_O > p_Al CC[O-:10].[AlH3:20]>>CC[O:10][AlH3-:20] 10=20
σ_C-C > p_Al [CH3:11][CH2:10][O-].[AlH3:20]>>[CH3+:11].[CH2:10]([O-])[AlH3-:20] 10,11=10,20
7293

---

[H:19][C:8]([H:20])([H:21])[C:6](=[O:7])[O:5][C:1](=[O:2])[C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[H:12][Al-:11]([H:9])([H:10])[H:13]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '17\tsigma\t4\t2; 1\tsigma\t5\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CC[C:20](=[O:21])OC(=O)C>>[H:10][C:20](CC)([O-:21])OC(=O)C.[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C:22](=O)[O:23]C(=O)C.[H:10][AlH3-:11]>>[H:20][H:10].C[CH:21]=[C:22]=O.CC(=O)[O-:23].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7302

---

[H:10019][C:10008]([H:10020])([H:10021])[C:10006](=[O:10007])[O:10005][C:10001](=[O:10002])[C:10004]([H:10017])([H:10018])[C:10003]([H:10014])([H:10015])[H:10016].[H:19][C:8]([H:20])([H:21])[C:6](=[O:7])[O:5][C:1](=[O:2])[C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[H:12][Al-:11]([H:9])([H:10])[H:13]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10001\tsigma\t10004\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CCC(=O)OC(=O)C.CC[C:20](=[O:21])OC(=O)C>>[H:10][C:20](CC)([O-:21])OC(=O)C.CCC(=O)OC(=O)C.[AlH3:11] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O C[CH2:11][C:10](=O)OC(=O)C.CC[C:20](=[O:21])OC(=O)C.[AlH4-]>>C[CH2+:11].CC[C:20]([C:10](=O)OC(=O)C)([O-:21])OC(=O)C.[AlH4-] 10,11=10,20;20,21=21
7304

---

[H:19][C:8]([H:20])([H:21])[C:1](=[O:2])[O:7][C:5](=[O:6])[C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[H:12][Al-:11]([H:9])([H:10])[H:13]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('14\tsigma\t3\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CCC(=O)O[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])OC(=O)CC.[AlH3:11] 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11]CC(=O)O[C:20](=[O:21])C.[AlH4-]>>[H:10][C:20](C)([O-:21])OC(=O)C[CH2+:11].[AlH4-] 10,11=10,20;20,21=21
7305

---

[H:19][C:8]([H:20])([H:21])[C:1](=[O:2])[O:7][C:5](=[O:6])[C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[H:12][Al-:11]([H:9])([H:10])[H:13]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('5\tsigma\t4\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CCC(=O)O[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])OC(=O)CC.[AlH3:11] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O C[CH2:11][C:10](=O)O[C:20](=[O:21])C.[AlH4-]>>C[CH2+:11].C[C:20]1([C:10](=O)O1)[O-:21].[AlH4-] 10,11=10,20;20,21=21
7310

---

[H:19][C:8]([H:20])([H:21])[C:1](=[O:2])[O:7][C:5](=[O:6])[C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16].[H:12][Al-:11]([H:9])([H:10])[H:13]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('6\tpi\t5\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CCC(=O)O[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])OC(=O)CC.[AlH3:11] 10,11=10,20;20,21=21
π_O=C > π^*_C=O CC[C:11](=[O:10])O[C:20](=[O:21])C.[AlH4-]>>CC[C+:11]1O[C:20]([O:10]1)(C)[O-:21].[AlH4-] 10,11=10,20;20,21=21
7310

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:1]([H:6])([O-:2])[O:3][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@H:20]([O-:10])[O:21][C@H](C)[O-]>>CC[C@@H:20]=[O:10].C[C@@H]([O-:21])[O-] 10=20;20,21=21
n_O > σ^*_C-O CC[C@H]([O-:10])[O:21][C@H:20](C)[O-]>>CC[C@@H]([O-:21])[O:10][C@@H:20](C)[O-] 10=20;20,21=21
7315

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:1]([H:6])([O-:2])[O:3][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t9\t2; 7\tsigma\t10\t2')
n_O > σ^*_C-O CC[C@H:20]([O-:10])[O:21][C@H](C)[O-]>>CC[C@@H:20]=[O:10].C[C@@H]([O-:21])[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@H:22]([O-:23])O[C@H](CC)[O-:10]>>[H:20][O:10][C@@H](CC)O[C@@H:22]=[CH2:21].[O-2:23] 10=20;20,21=21,22;22,23=23
7315

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:1]([H:6])([O-:2])[O:3][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_C-O CC[C@H:20]([O-:10])[O:21][C@H](C)[O-]>>CC[C@@H:20]=[O:10].C[C@@H]([O-:21])[O-] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20][C@H]([O-:10])O[C@H](C)[O-]>>[CH3-:21].C[C@H]([O-])O[C@@H]1[CH2:20][O:10]1 10=20;20,21=21
7321

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:1]([H:6])([O-:2])[O:3][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t1\t2; 5\tsigma\t14\t2')
n_O > σ^*_C-O CC[C@H:20]([O-:10])[O:21][C@H](C)[O-]>>CC[C@@H:20]=[O:10].C[C@@H]([O-:21])[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22](C)[C@:21]([H:20])([O-:10])O[C@H](C)[O-]>>[H-:23].[H:20][O:10][C@@:21](=[CH:22]C)O[C@H](C)[O-] 10=20;20,21=21,22;22,23=23
7321

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:1]([H:6])([O-:2])[O:3][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t7\t2')
n_O > σ^*_C-O CC[C@H:20]([O-:10])[O:21][C@H](C)[O-]>>CC[C@@H:20]=[O:10].C[C@@H]([O-:21])[O-] 10=20;20,21=21
n_O > σ^*_C-C CC[C@H]([O-:10])O[C@H:21]([CH3:20])[O-]>>CC[C@H]([O:10][CH3:20])O[C@@H-:21][O-] 10=20;20,21=21
7321

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:1]([H:6])([O-:2])[O:3][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t9\t2')
n_O > σ^*_C-O CC[C@H:20]([O-:10])[O:21][C@H](C)[O-]>>CC[C@@H:20]=[O:10].C[C@@H]([O-:21])[O-] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@H]([O-])O[C@H](CC)[O-:10]>>[H:20][O:10][C@@H](CC)O[C@H]([CH2-:21])[O-] 10=20;20,21=21
7321

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:1]([H:6])([O-:2])[O:3][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@H:20]([O-:10])[O:21][C@H](C)[O-]>>CC[C@@H:20]=[O:10].C[C@@H]([O-:21])[O-] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]C[C@H:20]([O-])[O:21][C@H](C)[O-]>>[H][C@:20]([H:10])(C[CH2+:11])[O-].C[C@@H]([O-:21])[O-] 10,11=10,20;20,21=21
7321

---

[H:10011][C:10004]([H:10012])([H:10013])[C:10005]([H:10014])([H:10015])[C@:10001]([H:10006])([O-:10002])[O:10003][C@:10007]([H:10008])([C:10009]([H:10016])([H:10017])[H:10018])[O-:10010].[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:1]([H:6])([O-:2])[O:3][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-O CC[C@H]([O-])O[C@H](C)[O-].CC[C@H:20]([O-:10])[O:21][C@H](C)[O-]>>CC[C@@H:20]=[O:10].CC[C@H]([O-])O[C@H](C)[O-].C[C@@H]([O-:21])[O-] 10=20;20,21=21
n_O > σ^*_O-C CC[C@H:21]([O-:20])O[C@H](C)[O-].CC[C@H]([O-:10])O[C@H](C)[O-]>>CC[C@@H-:21]O[C@H](C)[O-].CC[C@@H](O[C@H](C)[O-])[O:10][O-:20] 10=20;20,21=21
7322

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([O-:8])[O:3][C@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_C-O CC[C@H]([O-])[O:21][C@H:20](C)[O-:10]>>CC[C@H]([O-])[O-:21].C[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][C@@:21](C)([O-:10])[O:22][C@H:23](CC)[O-]>>[H:20][O:10][C@:21](=[O:22])C.CC[C@@H-:23][O-] 10=20;20,21=21,22;22,23=23
7324

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([O-:8])[O:3][C@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t10\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@H]([O-])[O:21][C@H:20](C)[O-:10]>>CC[C@H]([O-])[O-:21].C[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@H:22]([O-:10])[O:23][C@H](CC)[O-]>>[H:20][O:10][C@H:22]=[CH2:21].CC[C@H]([O-])[O-:23] 10=20;20,21=21,22;22,23=23
7324

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([O-:8])[O:3][C@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@H]([O-])[O:21][C@H:20](C)[O-:10]>>CC[C@H]([O-])[O-:21].C[C@H:20]=[O:10] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][C@@:10](CC)([O-])[O:21][C@H:20](C)[O-]>>[H+:11].CC[C@:10]([C@@H:20](C)[O-])([O-])[O-:21] 10,11=10,20;20,21=21
7324

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([O-:8])[O:3][C@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@H]([O-])[O:21][C@H:20](C)[O-:10]>>CC[C@H]([O-])[O-:21].C[C@H:20]=[O:10] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C)[C@H]([O-])[O:21][C@H:20](C)[O-]>>[H][C@:20]([H:10])(C)[O-].C[CH+:11][C@H]([O-])[O-:21] 10,11=10,20;20,21=21
7324

---

[H:10011][C:10004]([H:10012])([H:10013])[C:10005]([H:10014])([H:10015])[C@:10006]([H:10007])([O-:10008])[O:10003][C@:10001]([H:10009])([C:10010]([H:10016])([H:10017])[H:10018])[O-:10002].[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([O-:8])[O:3][C@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10009\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@H]([O-])O[C@H](C)[O-].CC[C@H]([O-])[O:21][C@H:20](C)[O-:10]>>CC[C@H]([O-])[O-:21].CC[C@H]([O-])O[C@H](C)[O-].C[C@H:20]=[O:10] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][C@@:10](C)([O-])O[C@H](CC)[O-].CC[C@H]([O-])[O:21][C@H:20](C)[O-]>>[H+:11].CC[C@H]([O-])[O-:21].CC[C@H]([O-])O[C@@:10](C)([C@@H:20](C)[O-])[O-] 10,11=10,20;20,21=21
7326

---

[H:15][C:1](=[O:2])[C:4]([H:13])([H:14])[C:3]([H:8])([H:9])[H:10].[H:12][Al-:11]([H:5])([H:6])[H:7]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '2\tpi\t1\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CC[CH:20]=[O:21]>>[H:10][CH:20](CC)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > π^*_O=C [H:10][AlH3-:11].CC[CH:21]=[O:20]>>[H:10][O:20][CH-:21]CC.[AlH3:11] 10,11=10,20;20,21=21
7327

---

[H:6][C:3]([H:7])([H:8])[C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O-:2].[H:13][Al:1]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > p_Al CCC[O-:10].[AlH3:20]>>CCC[O:10][AlH3-:20] 10=20
n_O > σ^*_C-C C[CH2:21][CH2:20][O-:10].[AlH3]>>C[CH2-:21].[CH2:20]=[O:10].[AlH3] 10=20;20,21=21
7330

---

[H:6][C:3]([H:7])([H:8])[C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O-:2].[H:13][Al:1]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '9\tsigma\t4\t2')
n_O > p_Al CCC[O-:10].[AlH3:20]>>CCC[O:10][AlH3-:20] 10=20
n_O > σ^*_H-C [H:20][CH:21](C)C[O-:10].[AlH3]>>[H:20][O:10]C[CH-:21]C.[AlH3] 10=20;20,21=21
7330

---

[H:6][C:3]([H:7])([H:8])[C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O-:2].[H:13][Al:1]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('4\tsigma\t5\t2', '1\tp\tNone\t0')
n_O > p_Al CCC[O-:10].[AlH3:20]>>CCC[O:10][AlH3-:20] 10=20
σ_C-C > p_Al C[CH2:10][CH2:11][O-].[AlH3:20]>>C[CH2:10][AlH3-:20].[CH2+:11][O-] 10,11=10,20
7330

---

[H:10][C:4]([H:11])([H:12])[C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[O:3][Al-:2]([H:17])([H:18])[H:19].[H:10001][O+:10005]([H:10008])[H:10009].[H:1][O+:5]([H:8])[H:9]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('10005\tsigma\t10001\t2', '1\tsigma\t5\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].CCC[O:10][AlH3-:11].[OH3+]>>[H:20][O:10]CCC.[OH3+].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH2+:10].[H:20][OH2+:21].CCCO[AlH3-]>>[H+:11].[H:20][OH2+:10].CCCO[AlH3-].[OH2:21] 10,11=10,20;20,21=21
7335

---

[H:10][C:4]([H:11])([H:12])[C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[O:3][Al-:2]([H:17])([H:18])[H:19].[H:10001][O+:10005]([H:10008])[H:10009].[H:1][O+:5]([H:8])[H:9]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].CCC[O:10][AlH3-:11].[OH3+]>>[H:20][O:10]CCC.[OH3+].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].CCCO[AlH3-].[OH3+:10]>>[H:20][OH3+2:10].CCCO[AlH3-].[OH2:21] 10=20;20,21=21
7335

---

[H:7][C:4]([H:8])([H:9])[C@:1]([H:5])([O-:2])[O:3][Al-:6]([H:10])([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t10\t2')
n_O > σ^*_C-O C[C@H:20]([O-:10])[O:21][AlH3-]>>C[C@@H:20]=[O:10].[O-:21][AlH3-] 10=20;20,21=21
n_O > σ^*_Al-H [H:21][AlH2-:20]O[C@H](C)[O-:10]>>[H-:21].C[C@@H]1[O:10][AlH2-:20]O1 10=20;20,21=21
7339

---

[H:10][C:1](=[O:2])[C:3]([H:7])([H:8])[H:9].[H:12][Al-:11]([H:4])([H:5])[H:6]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '7\tsigma\t3\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C[CH:20]=[O:21]>>[H:10][CH:20](C)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C [H:20][CH2:21]C=O.[H:10][AlH3-:11]>>[H:20][H:10].[CH2-:21]C=O.[AlH3:11] 10,11=10,20;20,21=21
7342

---

[H:10][C:1](=[O:2])[C:3]([H:7])([H:8])[H:9].[H:12][Al-:11]([H:4])([H:5])[H:6]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('7\tsigma\t3\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C[CH:20]=[O:21]>>[H:10][CH:20](C)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][CH:20]=[O:21].[AlH4-]>>[H:10][CH:20]([CH2+:11])[O-:21].[AlH4-] 10,11=10,20;20,21=21
7342

---

[H:7][C:4]([H:8])([H:9])[C@@:1]([H:5])([O-:2])[O:3][Al-:6]([H:10])([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t6\t2; 3\tsigma\t1\t2')
n_O > σ^*_C-O C[C@@H:20]([O-:10])[O:21][AlH3-]>>C[C@H:20]=[O:10].[O-:21][AlH3-] 10=20;20,21=21
n_O > σ^*_H-Al > σ^*_O-C [H:20][AlH2-:21][O:22][C@@H:23](C)[O-:10]>>[H:20][O:10][C@@H-:23]C.[O:22]=[AlH2-:21] 10=20;20,21=21,22;22,23=23
7351

---

[H:7][C:4]([H:8])([H:9])[C@@:1]([H:5])([O-:2])[O:3][Al-:6]([H:10])([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_C-O C[C@@H:20]([O-:10])[O:21][AlH3-]>>C[C@H:20]=[O:10].[O-:21][AlH3-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-Al [H:20][C@:21](C)([O-:10])[O:22][AlH3-:23]>>[H:20][O:10][C@@:21](=[O:22])C.[AlH3-2:23] 10=20;20,21=21,22;22,23=23
7351

---

[H:7][C:3]([H:8])([H:9])[C:4]([H:10])([H:11])[C:5]([H:12])([O-:6])[O-:2].[H:13][Al:1]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > p_Al CCC([O-])[O-:10].[AlH3:20]>>CCC([O-])[O:10][AlH3-:20] 10=20
n_O > σ^*_C-C C[CH2:20][CH:21]([O-])[O-:10].[AlH3]>>C[CH2:20][O:10][CH-:21][O-].[AlH3] 10=20;20,21=21
7354

---

[H:7][C:3]([H:8])([H:9])[C:4]([H:10])([H:11])[C:5]([H:12])([O-:6])[O-:2].[H:13][Al:1]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('3\tsigma\t7\t2', '1\tp\tNone\t0')
n_O > p_Al CCC([O-])[O-:10].[AlH3:20]>>CCC([O-])[O:10][AlH3-:20] 10=20
σ_C-H > p_Al [H:11][CH2:10]CC([O-])[O-].[AlH3:20]>>[H+:11].C([CH2:10][AlH3-:20])C([O-])[O-] 10,11=10,20
7354

---

[H:7][C:3]([H:8])([H:9])[C:4]([H:10])([H:11])[C:5]([H:12])([O-:6])[O-:2].[H:10013][Al:10001]([H:10014])[H:10015].[H:13][Al:1]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('10001\tsigma\t10013\t2', '1\tp\tNone\t0')
n_O > p_Al CCC([O-])[O-:10].[AlH3].[AlH3:20]>>CCC([O-])[O:10][AlH3-:20].[AlH3] 10=20
σ_Al-H > p_Al [H:11][AlH2:10].CCC([O-])[O-].[AlH3:20]>>[H+:11].CCC([O-])[O-].[AlH3-:20][AlH2:10] 10,11=10,20
7356

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[C@:1]([H:6])([O-:2])[O:3][Al-:7]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t1\t2; 5\tsigma\t4\t2')
n_O > σ^*_C-O CC[C@H:20]([O-:10])[O:21][AlH3-]>>CC[C@@H:20]=[O:10].[O-:21][AlH3-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]([CH2:22][CH3:23])([O-:10])O[AlH3-]>>[H:20][O:10][C@@:21](=[CH2:22])O[AlH3-].[CH3-:23] 10=20;20,21=21,22;22,23=23
7357

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[C@:1]([H:6])([O-:2])[O:3][Al-:7]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@H:20]([O-:10])[O:21][AlH3-]>>CC[C@@H:20]=[O:10].[O-:21][AlH3-] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][CH2:10][C@H:20]([O-])[O:21][AlH3-]>>[CH3+:11].[CH2:10]=[C@@H:20][O-].[O-:21][AlH3-] 10,11=10,20;20,21=21
7357

---

[H:10008][C:10004]([H:10009])([H:10010])[C:10005]([H:10011])([H:10012])[C@@:10001]([H:10006])([O-:10002])[O:10003][Al-:10007]([H:10013])([H:10014])[H:10015].[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[C@@:1]([H:6])([O-:2])[O:3][Al-:7]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@H]([O-])O[AlH3-].CC[C@@H:20]([O-:10])[O:21][AlH3-]>>CC[C@H:20]=[O:10].CC[C@@H]([O-])O[AlH3-].[O-:21][AlH3-] 10=20;20,21=21
σ_C-O > σ^*_C-O CC[C@@H:10]([O-])[O:11][AlH3-].CC[C@@H:20]([O-])[O:21][AlH3-]>>CC[C@H:10]([C@H:20](CC)[O-])[O-].[O-:21][AlH3-].[O+:11][AlH3-] 10,11=10,20;20,21=21
7362

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:1]([H:6])([O-:2])[O:3][C@@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_C-O CC[C@H:20]([O-:10])[O:21][C@@H](C)[O-]>>CC[C@@H:20]=[O:10].C[C@H]([O-:21])[O-] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20](CC)([O-:10])O[C@@H](C)[O-]>>[H-:21].CC[C@:20](=[O:10])O[C@@H](C)[O-] 10=20;20,21=21
7363

---

[H:10011][C:10004]([H:10012])([H:10013])[C:10005]([H:10014])([H:10015])[C@:10001]([H:10006])([O-:10002])[O:10003][C@@:10007]([H:10008])([C:10009]([H:10016])([H:10017])[H:10018])[O-:10010].[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:1]([H:6])([O-:2])[O:3][C@@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@H]([O-])O[C@@H](C)[O-].CC[C@H:20]([O-:10])[O:21][C@@H](C)[O-]>>CC[C@@H:20]=[O:10].CC[C@H]([O-])O[C@@H](C)[O-].C[C@H]([O-:21])[O-] 10=20;20,21=21
σ_O-C > σ^*_C-O CC[C@H:11]([O-])[O:10][C@@H](C)[O-].CC[C@H:20]([O-])[O:21][C@@H](C)[O-]>>CC[C@@H+:11][O-].CC[C@@H:20]([O-])[O:10][C@@H](C)[O-].C[C@H]([O-:21])[O-] 10,11=10,20;20,21=21
7365

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([O-:8])[O:3][C@@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t5\t2; 4\tsigma\t11\t2')
n_O > σ^*_C-O CC[C@H]([O-])[O:21][C@@H:20](C)[O-:10]>>CC[C@H]([O-])[O-:21].C[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[C@H]([O-])O[C@@H](C)[O-:10]>>[H-:23].[H:20][O:10][C@H](C)O[C@H]([CH:21]=[CH2:22])[O-] 10=20;20,21=21,22;22,23=23
7366

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([O-:8])[O:3][C@@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t1\t2')
n_O > σ^*_C-O CC[C@H]([O-])[O:21][C@@H:20](C)[O-:10]>>CC[C@H]([O-])[O-:21].C[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21](C)([O-:10])O[C@H](CC)[O-]>>[H:20][O:10][C@-:21](C)O[C@H](CC)[O-] 10=20;20,21=21
7366

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([O-:8])[O:3][C@@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t1\t2')
n_O > σ^*_C-O CC[C@H]([O-])[O:21][C@@H:20](C)[O-:10]>>CC[C@H]([O-])[O-:21].C[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_C-C CC[C@H]([O-])O[C@@H:21]([CH3:20])[O-:10]>>CC[C@H]([O-])O[C@H-:21][O:10][CH3:20] 10=20;20,21=21
7366

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([O-:8])[O:3][C@@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t4\t2')
n_O > σ^*_C-O CC[C@H]([O-])[O:21][C@@H:20](C)[O-:10]>>CC[C@H]([O-])[O-:21].C[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[C@H]([O-])O[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)O[C@H](C[CH2-:21])[O-] 10=20;20,21=21
7366

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([O-:8])[O:3][C@@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@H]([O-])[O:21][C@@H:20](C)[O-:10]>>CC[C@H]([O-])[O-:21].C[C@@H:20]=[O:10] 10=20;20,21=21
σ_O-C > σ^*_C-O CC[C@H:11]([O-:10])[O:21][C@@H:20](C)[O-]>>CC[C@@H+:11][O-:21].C[C@@H:20]([O-:10])[O-] 10,11=10,20;20,21=21
7366

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([O-:8])[O:3][C@@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t5\t2; 4\tsigma\t11\t2')
n_O > σ^*_C-O CC[C@H]([O-])[O:21][C@@H:20](C)[O-:10]>>CC[C@H]([O-])[O-:21].C[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[C@H]([O-])O[C@@H](C)[O-:10]>>[H-:23].[H:20][O:10][C@H](C)O[C@H]([CH:21]=[CH2:22])[O-] 10=20;20,21=21,22;22,23=23
7372

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([O-:8])[O:3][C@@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_C-O CC[C@H]([O-])[O:21][C@@H:20](C)[O-:10]>>CC[C@H]([O-])[O-:21].C[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][C@:21](C)([O-:10])[O:22][C@H:23](CC)[O-]>>[H:20][O:10][C@@:21](=[O:22])C.CC[C@@H-:23][O-] 10=20;20,21=21,22;22,23=23
7372

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([O-:8])[O:3][C@@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@H]([O-])[O:21][C@@H:20](C)[O-:10]>>CC[C@H]([O-])[O-:21].C[C@@H:20]=[O:10] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][C@@:11](CC)([O-])[O:21][C@@H:20](C)[O-]>>[H][C@@:20]([H:10])(C)[O-].CC[C@+:11]([O-])[O-:21] 10,11=10,20;20,21=21
7372

---

[H:20][C:9]([H:21])([H:22])[C:1](=[O:2])[O:8][C@@:5]([H:6])([C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17])[O-:7].[H:12][Al-:11]([H:10])([H:13])[H:14]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '4\tsigma\t3\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CC[C@@H]([O-])O[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])O[C@@H](CC)[O-].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-C [H:10][AlH3-:11].[CH3:21][CH2:20][C@@H]([O-])OC(=O)C>>[H:10][CH2:20][C@@H]([O-])OC(=O)C.[CH3-:21].[AlH3:11] 10,11=10,20;20,21=21
7375

---

[H:20][C:9]([H:21])([H:22])[C:1](=[O:2])[O:8][C@@:5]([H:6])([C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17])[O-:7].[H:12][Al-:11]([H:10])([H:13])[H:14]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '9\tsigma\t1\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CC[C@@H]([O-])O[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])O[C@@H](CC)[O-].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-C [H:10][AlH3-:11].CC[C@@H]([O-])O[C:21](=O)[CH3:20]>>[H:10][CH3:20].CC[C@@H]([O-])O[C-:21]=O.[AlH3:11] 10,11=10,20;20,21=21
7375

---

[H:20][C:9]([H:21])([H:22])[C:1](=[O:2])[O:8][C@@:5]([H:6])([C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17])[O-:7].[H:12][Al-:11]([H:10])([H:13])[H:14]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('9\tsigma\t20\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CC[C@@H]([O-])O[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])O[C@@H](CC)[O-].[AlH3:11] 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10][C:20](=[O:21])O[C@@H](CC)[O-].[AlH4-]>>[H+:11].CC[C@@H]([O-])O[C:20](=[CH2:10])[O-:21].[AlH4-] 10,11=10,20;20,21=21
7375

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:1]([H:6])([O-:2])[O:3][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_C-O CC[C@@H:20]([O-:10])[O:21][C@H](C)[O-]>>CC[C@H:20]=[O:10].C[C@@H]([O-:21])[O-] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:21][C@@H:20]([O-:10])O[C@H](C)[O-]>>C[CH2-:21].C[C@H]([O-])O[C@@H:20]=[O:10] 10=20;20,21=21
7378

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:1]([H:6])([O-:2])[O:3][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t9\t2; 7\tsigma\t10\t2')
n_O > σ^*_C-O CC[C@@H:20]([O-:10])[O:21][C@H](C)[O-]>>CC[C@H:20]=[O:10].C[C@@H]([O-:21])[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@H:22]([O-:23])O[C@@H](CC)[O-:10]>>[H:20][O:10][C@H](CC)O[C@@H:22]=[CH2:21].[O-2:23] 10=20;20,21=21,22;22,23=23
7378

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:1]([H:6])([O-:2])[O:3][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t9\t2')
n_O > σ^*_C-O CC[C@@H:20]([O-:10])[O:21][C@H](C)[O-]>>CC[C@H:20]=[O:10].C[C@@H]([O-:21])[O-] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@H]([O-])O[C@@H](CC)[O-:10]>>[H:20][O:10][C@H](CC)O[C@H]([CH2-:21])[O-] 10=20;20,21=21
7378

---

[H:10011][C:10004]([H:10012])([H:10013])[C:10005]([H:10014])([H:10015])[C@@:10001]([H:10006])([O-:10002])[O:10003][C@:10007]([H:10008])([C:10009]([H:10016])([H:10017])[H:10018])[O-:10010].[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:1]([H:6])([O-:2])[O:3][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@H]([O-])O[C@H](C)[O-].CC[C@@H:20]([O-:10])[O:21][C@H](C)[O-]>>CC[C@H:20]=[O:10].CC[C@@H]([O-])O[C@H](C)[O-].C[C@@H]([O-:21])[O-] 10=20;20,21=21
σ_C-O > σ^*_C-O CC[C@@H:10]([O-])[O:11][C@H](C)[O-].CC[C@@H:20]([O-])[O:21][C@H](C)[O-]>>CC[C@H:10]([C@H:20](CC)[O-])[O-].C[C@@H]([O-:21])[O-].C[C@H]([O-])[O+:11] 10,11=10,20;20,21=21
7380

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:6]([H:7])([O-:8])[O:3][C@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_C-O CC[C@@H]([O-])[O:21][C@H:20](C)[O-:10]>>CC[C@@H]([O-])[O-:21].C[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20][C@@H]([O-])O[C@H](C)[O-:10]>>[CH3-:21].C[C@@H]1[O:10][CH2:20][C@H](O1)[O-] 10=20;20,21=21
7381

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:6]([H:7])([O-:8])[O:3][C@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_C-O CC[C@@H]([O-])[O:21][C@H:20](C)[O-:10]>>CC[C@@H]([O-])[O-:21].C[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_O-C CC[C@@H:21]([O-:20])O[C@H](C)[O-:10]>>CC[C@H-:21]O[C@H](C)[O:10][O-:20] 10=20;20,21=21
7381

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:6]([H:7])([O-:8])[O:3][C@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t5\t2')
n_O > σ^*_C-O CC[C@@H]([O-])[O:21][C@H:20](C)[O-:10]>>CC[C@@H]([O-])[O-:21].C[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[C@@H]([O-])O[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)O[C@@H]([CH-:21]C)[O-] 10=20;20,21=21
7381

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:6]([H:7])([O-:8])[O:3][C@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t10\t2')
n_O > σ^*_C-O CC[C@@H]([O-])[O:21][C@H:20](C)[O-:10]>>CC[C@@H]([O-])[O-:21].C[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@H]([O-:10])O[C@@H](CC)[O-]>>[H:20][O:10][C@@H]([CH2-:21])O[C@@H](CC)[O-] 10=20;20,21=21
7381

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:6]([H:7])([O-:8])[O:3][C@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@H]([O-])[O:21][C@H:20](C)[O-:10]>>CC[C@@H]([O-])[O-:21].C[C@H:20]=[O:10] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C)[C@@H]([O-])[O:21][C@H:20](C)[O-]>>[H+:11].C[CH:10]([C@@H:20](C)[O-])[C@@H]([O-])[O-:21] 10,11=10,20;20,21=21
7381

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:6]([H:7])([O-:8])[O:3][C@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@H]([O-])[O:21][C@H:20](C)[O-:10]>>CC[C@@H]([O-])[O-:21].C[C@H:20]=[O:10] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C)[C@@H]([O-])[O:21][C@H:20](C)[O-]>>[H][C@:20]([H:10])(C)[O-].C[CH+:11][C@@H]([O-])[O-:21] 10,11=10,20;20,21=21
7381

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:1]([H:6])([O-:2])[O:3][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t14\t2')
n_O > σ^*_C-O CC[C@@H:20]([O-:10])[O:21][C@H](C)[O-]>>CC[C@H:20]=[O:10].C[C@@H]([O-:21])[O-] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)[C@@H]([O-:10])O[C@H](C)[O-]>>[H-:21].C[CH:20]1[C@@H]([O:10]1)O[C@H](C)[O-] 10=20;20,21=21
7384

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:1]([H:6])([O-:2])[O:3][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_C-O CC[C@@H:20]([O-:10])[O:21][C@H](C)[O-]>>CC[C@H:20]=[O:10].C[C@@H]([O-:21])[O-] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@:20](CC)([O-:10])O[C@H](C)[O-]>>[H-:21].CC[C@@:20](=[O:10])O[C@H](C)[O-] 10=20;20,21=21
7384

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:1]([H:6])([O-:2])[O:3][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_C-O CC[C@@H:20]([O-:10])[O:21][C@H](C)[O-]>>CC[C@H:20]=[O:10].C[C@@H]([O-:21])[O-] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20](C)([O-])O[C@@H](CC)[O-:10]>>[H-:21].CC[C@H]1[O:10][C@:20](O1)(C)[O-] 10=20;20,21=21
7384

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:1]([H:6])([O-:2])[O:3][C@@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t4\t2; 5\tsigma\t1\t2')
n_O > σ^*_C-O CC[C@@H:20]([O-:10])[O:21][C@@H](C)[O-]>>CC[C@H:20]=[O:10].C[C@H]([O-:21])[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][C@@H:23]([O-:10])O[C@@H](C)[O-]>>[H:20][O:10][C@H-:23]O[C@@H](C)[O-].[CH2:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
7390

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:6]([H:7])([O-:8])[O:3][C@@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_C-O CC[C@@H]([O-])[O:21][C@@H:20](C)[O-:10]>>CC[C@@H]([O-])[O-:21].C[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@:20](CC)([O-])O[C@@H](C)[O-:10]>>[H-:21].CC[C@@:20]1(O[C@H]([O:10]1)C)[O-] 10=20;20,21=21
7393

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:6]([H:7])([O-:8])[O:3][C@@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > σ^*_C-O CC[C@@H]([O-])[O:21][C@@H:20](C)[O-:10]>>CC[C@@H]([O-])[O-:21].C[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_O-C CC[C@@H:21]([O-])[O:20][C@@H](C)[O-:10]>>CC[C@H-:21][O-].C[C@@H]1[O:20][O:10]1 10=20;20,21=21
7393

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:6]([H:7])([O-:8])[O:3][C@@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_C-O CC[C@@H]([O-])[O:21][C@@H:20](C)[O-:10]>>CC[C@@H]([O-])[O-:21].C[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][C@:21](C)([O-:10])[O:22][C@@H:23](CC)[O-]>>[H:20][O:10][C@@:21](=[O:22])C.CC[C@H-:23][O-] 10=20;20,21=21,22;22,23=23
7393

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:1]([H:6])([O-:2])[O:3][C@@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t16\t2')
n_O > σ^*_C-O CC[C@@H:20]([O-:10])[O:21][C@@H](C)[O-]>>CC[C@H:20]=[O:10].C[C@H]([O-:21])[O-] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@@H]([O-])O[C@@H](CC)[O-:10]>>[H-:21].CC[C@H]1[O:10][CH2:20][C@H](O1)[O-] 10=20;20,21=21
7396

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:1]([H:6])([O-:2])[O:3][C@@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@H:20]([O-:10])[O:21][C@@H](C)[O-]>>CC[C@H:20]=[O:10].C[C@H]([O-:21])[O-] 10=20;20,21=21
σ_C-C > σ^*_C-O CC[C@@H:20]([O-])[O:21][C@@H:10]([CH3:11])[O-]>>[CH3+:11].CC[C@@H:20]([C@@H:10]([O-:21])[O-])[O-] 10,11=10,20;20,21=21
7396

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:1]([H:6])([O-:2])[O:3][C@@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@H:20]([O-:10])[O:21][C@@H](C)[O-]>>CC[C@H:20]=[O:10].C[C@H]([O-:21])[O-] 10=20;20,21=21
σ_O-C > σ^*_C-O CC[C@@H:20]([O-])[O:21][C@@H:11](C)[O-:10]>>CC[C@H:20]([O-])[O-:10].C[C@@H+:11][O-:21] 10,11=10,20;20,21=21
7396

---

[H:10011][C:10004]([H:10012])([H:10013])[C:10005]([H:10014])([H:10015])[C@@:10001]([H:10006])([O-:10002])[O:10003][C@@:10007]([H:10008])([C:10009]([H:10016])([H:10017])[H:10018])[O-:10010].[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:1]([H:6])([O-:2])[O:3][C@@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10007\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@H]([O-])O[C@@H](C)[O-].CC[C@@H:20]([O-:10])[O:21][C@@H](C)[O-]>>CC[C@H:20]=[O:10].CC[C@@H]([O-])O[C@@H](C)[O-].C[C@H]([O-:21])[O-] 10=20;20,21=21
σ_O-C > σ^*_C-O CC[C@@H]([O-])[O:10][C@@H:11](C)[O-].CC[C@@H:20]([O-])[O:21][C@@H](C)[O-]>>CC[C@@H]([O-])[O:10][C@H:20](CC)[O-].C[C@H+:11][O-].C[C@H]([O-:21])[O-] 10,11=10,20;20,21=21
7398

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:6]([H:7])([O-:8])[O:3][C@@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > σ^*_C-O CC[C@@H]([O-])[O:21][C@@H:20](C)[O-:10]>>CC[C@@H]([O-])[O-:21].C[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:21][C@@H:20]([O-])O[C@@H](C)[O-:10]>>C[CH2-:21].C[C@@H]1O[C@H:20]([O:10]1)[O-] 10=20;20,21=21
7399

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:6]([H:7])([O-:8])[O:3][C@@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t16\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@H]([O-])[O:21][C@@H:20](C)[O-:10]>>CC[C@@H]([O-])[O-:21].C[C@@H:20]=[O:10] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10][C@@H:20]([O-])[O:21][C@@H](CC)[O-]>>[H+:11].CC[C@@H]([O-])[O-:21].[CH2:10]=[C@H:20][O-] 10,11=10,20;20,21=21
7399

---

[H:10011][C:10004]([H:10012])([H:10013])[C:10005]([H:10014])([H:10015])[C@@:10006]([H:10007])([O-:10008])[O:10003][C@@:10001]([H:10009])([C:10010]([H:10016])([H:10017])[H:10018])[O-:10002].[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:6]([H:7])([O-:8])[O:3][C@@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@H]([O-])O[C@@H](C)[O-].CC[C@@H]([O-])[O:21][C@@H:20](C)[O-:10]>>CC[C@@H]([O-])[O-:21].CC[C@@H]([O-])O[C@@H](C)[O-].C[C@@H:20]=[O:10] 10=20;20,21=21
σ_O-C > σ^*_C-O CC[C@@H:11]([O-])[O:10][C@@H](C)[O-].CC[C@@H]([O-])[O:21][C@@H:20](C)[O-]>>CC[C@H+:11][O-].CC[C@@H]([O-])[O-:21].C[C@@H]([O-])[O:10][C@H:20](C)[O-] 10,11=10,20;20,21=21
7401

---

[H:10011][C:10004]([H:10012])([H:10013])[C:10005]([H:10014])([H:10015])[C@@:10006]([H:10007])([O-:10008])[O:10003][C@@:10001]([H:10009])([C:10010]([H:10016])([H:10017])[H:10018])[O-:10002].[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:6]([H:7])([O-:8])[O:3][C@@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@H]([O-])O[C@@H](C)[O-].CC[C@@H]([O-])[O:21][C@@H:20](C)[O-:10]>>CC[C@@H]([O-])[O-:21].CC[C@@H]([O-])O[C@@H](C)[O-].C[C@@H:20]=[O:10] 10=20;20,21=21
σ_O-C > σ^*_C-O CC[C@@H]([O-])[O:10][C@@H:11](C)[O-].CC[C@@H]([O-])[O:21][C@@H:20](C)[O-]>>CC[C@@H]([O-])[O-:21].CC[C@@H]([O-])[O:10][C@H:20](C)[O-].C[C@H+:11][O-] 10,11=10,20;20,21=21
7401

---

[H:10011][C:10004]([H:10012])([H:10013])[C:10005]([H:10014])([H:10015])[C@@:10006]([H:10007])([O-:10008])[O:10003][C@@:10001]([H:10009])([C:10010]([H:10016])([H:10017])[H:10018])[O-:10002].[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:6]([H:7])([O-:8])[O:3][C@@:1]([H:9])([C:10]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10009\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@H]([O-])O[C@@H](C)[O-].CC[C@@H]([O-])[O:21][C@@H:20](C)[O-:10]>>CC[C@@H]([O-])[O-:21].CC[C@@H]([O-])O[C@@H](C)[O-].C[C@@H:20]=[O:10] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][C@:10](C)([O-])O[C@@H](CC)[O-].CC[C@@H]([O-])[O:21][C@@H:20](C)[O-]>>[H+:11].CC[C@@H]([O-])[O-:21].CC[C@@H]([O-])O[C@:10](C)([C@H:20](C)[O-])[O-] 10,11=10,20;20,21=21
7401

---

[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C:1](=[O:2])[O:5][C@:6]([H:7])([C:8]([H:20])([H:21])[H:22])[O-:9].[H:12][Al-:11]([H:10])([H:13])[H:14]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '1\tsigma\t5\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CC[C:20](=[O:21])O[C@H](C)[O-]>>[H:10][C:20](CC)([O-:21])O[C@H](C)[O-].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-O [H:10][AlH3-:11].CC[C:20](=O)[O:21][C@H](C)[O-]>>[H:10][C:20](=O)CC.C[C@@H]([O-:21])[O-].[AlH3:11] 10,11=10,20;20,21=21
7402

---

[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C:1](=[O:2])[O:5][C@:6]([H:7])([C:8]([H:20])([H:21])[H:22])[O-:9].[H:12][Al-:11]([H:10])([H:13])[H:14]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('3\tsigma\t4\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CC[C:20](=[O:21])O[C@H](C)[O-]>>[H:10][C:20](CC)([O-:21])O[C@H](C)[O-].[AlH3:11] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [CH3:10][CH2:11][C:20](=[O:21])O[C@H](C)[O-].[AlH4-]>>C[C@H]([O-])O[C:20]([CH3:10])([CH2+:11])[O-:21].[AlH4-] 10,11=10,20;20,21=21
7402

---

[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C:1](=[O:2])[O:5][C@@:6]([H:7])([C:8]([H:20])([H:21])[H:22])[O-:9].[H:12][Al-:11]([H:10])([H:13])[H:14]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '5\tsigma\t1\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CC[C:20](=[O:21])O[C@@H](C)[O-]>>[H:10][C:20](CC)([O-:21])O[C@@H](C)[O-].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_O-C [H:10][AlH3-:11].CC[C:21](=O)[O:20][C@@H](C)[O-]>>[H:10][O:20][C@@H](C)[O-].CC[C-:21]=O.[AlH3:11] 10,11=10,20;20,21=21
7405

---

[H:10015][C:10003]([H:10016])([H:10017])[C:10004]([H:10018])([H:10019])[C:10001](=[O:10002])[O:10005][C@@:10006]([H:10007])([C:10008]([H:10020])([H:10021])[H:10022])[O-:10009].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C:1](=[O:2])[O:5][C@@:6]([H:7])([C:8]([H:20])([H:21])[H:22])[O-:9].[H:12][Al-:11]([H:10])([H:13])[H:14]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10001\tsigma\t10004\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CCC(=O)O[C@@H](C)[O-].CC[C:20](=[O:21])O[C@@H](C)[O-]>>[H:10][C:20](CC)([O-:21])O[C@@H](C)[O-].CCC(=O)O[C@@H](C)[O-].[AlH3:11] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O C[CH2:11][C:10](=O)O[C@@H](C)[O-].CC[C:20](=[O:21])O[C@@H](C)[O-].[AlH4-]>>C[CH2+:11].CC[C:20]([C:10](=O)O[C@@H](C)[O-])([O-:21])O[C@@H](C)[O-].[AlH4-] 10,11=10,20;20,21=21
7407

---

[H:20][C:7]([H:21])([H:22])[C:1](=[O:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:3]([H:13])([H:14])[H:15].[H:12][Al-:11]([H:8])([H:9])[H:10]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '5\tsigma\t4\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CCCO[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])OCCC.[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-C [H:10][AlH3-:11].C[CH2:21][CH2:20]OC(=O)C>>[H:10][CH2:20]OC(=O)C.C[CH2-:21].[AlH3:11] 10,11=10,20;20,21=21
7408

---

[H:20][C:7]([H:21])([H:22])[C:1](=[O:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:3]([H:13])([H:14])[H:15].[H:12][Al-:11]([H:8])([H:9])[H:10]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '7\tsigma\t1\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CCCO[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])OCCC.[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-C [H:10][AlH3-:11].CCCO[C:21](=O)[CH3:20]>>[H:10][CH3:20].CCCO[C-:21]=O.[AlH3:11] 10,11=10,20;20,21=21
7408

---

[H:20][C:7]([H:21])([H:22])[C:1](=[O:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:3]([H:13])([H:14])[H:15].[H:12][Al-:11]([H:8])([H:9])[H:10]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CCCO[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])OCCC.[AlH3:11] 10,11=10,20;20,21=21
σ_C-O > π^*_C=O CC[CH2:10][O:11][C:20](=[O:21])C.[AlH4-]>>CC[CH2:10][C:20](C)([O-:21])[O+:11].[AlH4-] 10,11=10,20;20,21=21
7408

---

[H:20][C:7]([H:21])([H:22])[C:1](=[O:2])[O:6][C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:3]([H:13])([H:14])[H:15].[H:12][Al-:11]([H:8])([H:9])[H:10]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('16\tsigma\t4\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CCCO[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])OCCC.[AlH3:11] 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11](C)CO[C:20](=[O:21])C.[AlH4-]>>[H:10][C:20](C)([O-:21])OC[CH+:11]C.[AlH4-] 10,11=10,20;20,21=21
7408

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[O:3][C@:1]([H:7])([C:8]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > σ^*_C-O CCC[O:21][C@H:20](C)[O-:10]>>CCC[O-:21].C[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:21][CH2:20]O[C@H](C)[O-:10]>>C[CH2-:21].C[C@H]1O[CH2:20][O:10]1 10=20;20,21=21
7411

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[O:3][C@:1]([H:7])([C:8]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCC[O:21][C@H:20](C)[O-:10]>>CCC[O-:21].C[C@H:20]=[O:10] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@H:20]([O-])[O:21]CCC>>[H][C@:20]([H:10])([CH2+:11])[O-].CCC[O-:21] 10,11=10,20;20,21=21
7411

---

[H:5][C:3]([H:6])([H:7])[C:4]([H:8])([H:9])[O-:2].[H:10][Al:1]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '3\tsigma\t5\t2')
n_O > p_Al CC[O-:10].[AlH3:20]>>CC[O:10][AlH3-:20] 10=20
n_O > σ^*_C-H [H:21][CH2:20]C[O-:10].[AlH3]>>[H-:21].[CH2:20]1C[O:10]1.[AlH3] 10=20;20,21=21
7417

---

[H:5][C:3]([H:6])([H:7])[C:4]([H:8])([H:9])[O-:2].[H:10][Al:1]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > p_Al CC[O-:10].[AlH3:20]>>CC[O:10][AlH3-:20] 10=20
n_O > σ^*_C-C [CH3:21][CH2:20][O-:10].[AlH3]>>[CH3-:21].[CH2:20]=[O:10].[AlH3] 10=20;20,21=21
7417

---

[H:5][C:3]([H:6])([H:7])[C:4]([H:8])([H:9])[O-:2].[H:10][Al:1]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('5\tsigma\t3\t2', '1\tp\tNone\t0')
n_O > p_Al CC[O-:10].[AlH3:20]>>CC[O:10][AlH3-:20] 10=20
σ_H-C > p_Al [H:10][CH2:11]C[O-].[AlH3:20]>>[H:10][AlH3-:20].[CH2+:11]C[O-] 10,11=10,20
7417

---

[H:9][C:4]([H:10])([H:11])[C:6]([H:12])([H:13])[O:3][Al-:2]([H:14])([H:15])[H:16].[H:1][O+:5]([H:7])[H:8]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '6\tsigma\t12\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].CC[O:10][AlH3-:11]>>[H:20][O:10]CC.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_C-H [H:21][CH:20](C)[O:10][AlH3-:11].[OH3+]>>[H-:21].C[CH:20]=[O:10].[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7420

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[O:3][C@@:1]([H:7])([C:8]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t5\t2; 4\tsigma\t9\t2')
n_O > σ^*_C-O CCC[O:21][C@@H:20](C)[O-:10]>>CCC[O-:21].C[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])CO[C@@H](C)[O-:10]>>[H-:23].[H:20][O:10][C@H](C)OC[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
7423

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[O:3][C@@:1]([H:7])([C:8]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CCC[O:21][C@@H:20](C)[O-:10]>>CCC[O-:21].C[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_C-C CCCO[C@@H:20]([CH3:21])[O-:10]>>[CH3-:21].CCCO[C@H:20]=[O:10] 10=20;20,21=21
7423

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[O:3][C@@:1]([H:7])([C:8]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t5\t2')
n_O > σ^*_C-O CCC[O:21][C@@H:20](C)[O-:10]>>CCC[O-:21].C[C@@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)CO[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)OC[CH-:21]C 10=20;20,21=21
7423

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[O:3][C@@:1]([H:7])([C:8]([H:16])([H:17])[H:18])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCC[O:21][C@@H:20](C)[O-:10]>>CCC[O-:21].C[C@@H:20]=[O:10] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@@H:20]([O-])[O:21]CCC>>[H][C@@:20]([H:10])([CH2+:11])[O-].CCC[O-:21] 10,11=10,20;20,21=21
7423

---

[H:6][C:5]([H:7])([H:8])[C:1](=[O:2])[O:3][H:4].[H:10012][Al-:10011]([H:10009])([H:10010])[H:10013].[H:12][Al-:11]([H:9])([H:10])[H:13]
('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t11\t2', '10012\tsigma\t10011\t2')
σ_H-Al > σ^*_H-O > π^*_C=O [H:20][O:21][C:22](=[O:23])C.[H:10][AlH3-:11].[AlH4-]>>[H:20][H:10].C[C:22](=[O:21])[O-:23].[AlH4-].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
σ_H-Al > σ^*_H-Al [H:20][AlH3-:21].[H:10][AlH3-:11].CC(=O)O>>[H:20][H:10].CC(=O)O.[AlH3-2:21].[AlH3:11] 10,11=10,20;20,21=21
7427

---

[H:7][C:4]([H:8])([H:9])[C:1](=[O:2])[O:3][Al-:11]([H:12])([H:5])[H:6]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '1\tsigma\t3\t2')
σ_H-Al > π^*_C=O [H:10][AlH2-:11]O[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])O[AlH2:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-O [H:10][AlH2-:11][O:21][C:20](=O)C>>[H:10][C:20](=O)C.[O-:21][AlH2:11] 10,11=10,20;20,21=21
7429

---

[H:7][C:4]([H:8])([H:9])[C:1](=[O:2])[O:3][Al-:11]([H:12])([H:5])[H:6]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '7\tsigma\t4\t2')
σ_H-Al > π^*_C=O [H:10][AlH2-:11]O[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])O[AlH2:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C [H:20][CH2:21]C(=O)O[AlH2-:11][H:10]>>[H:20][H:10].[CH2-:21]C(=O)O[AlH2:11] 10,11=10,20;20,21=21
7429

---

[H:7][C:4]([H:8])([H:9])[C:1](=[O:2])[O:3][Al-:11]([H:12])([H:5])[H:6]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('3\tsp3\tNone\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH2-:11]O[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])O[AlH2:11] 10,11=10,20;20,21=21
n_O > π^*_C=O C[C:20](=[O:21])[O:10][AlH3-]>>C[C:20](=[O+:10][AlH3-])[O-:21] 10=20;20,21=21
7429

---

[H:10][C:1](=[O:2])[C:3]([H:7])([H:8])[H:9].[H:12][Al-:11]([H:4])([H:5])[H:6]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '7\tsigma\t3\t2; 1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C[CH:20]=[O:21]>>[H:10][CH:20](C)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].[H:10][AlH3-:11]>>[H:20][H:10].[CH2:21]=[CH:22][O-:23].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7435

---

[H:10][C:1](=[O:2])[C:3]([H:7])([H:8])[H:9].[H:12][Al-:11]([H:4])([H:5])[H:6]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('3\tsigma\t7\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C[CH:20]=[O:21]>>[H:10][CH:20](C)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10][CH:20]=[O:21].[AlH4-]>>[H+:11].[CH2:10]=[CH:20][O-:21].[AlH4-] 10,11=10,20;20,21=21
7435

---

[H:5][C:3]([H:6])([H:7])[C:4]([H:8])([H:9])[O-:2].[H:10][Al:1]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '4\tsigma\t8\t2')
n_O > p_Al CC[O-:10].[AlH3:20]>>CC[O:10][AlH3-:20] 10=20
n_O > σ^*_C-H [H:21][CH:20](C)[O-:10].[AlH3]>>[H-:21].C[CH:20]=[O:10].[AlH3] 10=20;20,21=21
7438

---

[H:5][C:3]([H:6])([H:7])[C:4]([H:8])([H:9])[O-:2].[H:10][Al:1]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '10\tsigma\t1\t2')
n_O > p_Al CC[O-:10].[AlH3:20]>>CC[O:10][AlH3-:20] 10=20
n_O > σ^*_H-Al [H:20][AlH2:21].CC[O-:10]>>[H:20][O:10]CC.[AlH2-:21] 10=20;20,21=21
7438

---

[H:5][C:3]([H:6])([H:7])[C:4]([H:8])([H:9])[O-:2].[H:10][Al:1]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('4\tsigma\t8\t2', '1\tp\tNone\t0')
n_O > p_Al CC[O-:10].[AlH3:20]>>CC[O:10][AlH3-:20] 10=20
σ_C-H > p_Al [H:11][CH:10](C)[O-].[AlH3:20]>>[H+:11].C[CH:10]([O-])[AlH3-:20] 10,11=10,20
7438

---

[H:5][C:3]([H:6])([H:7])[C:4]([H:8])([H:9])[O-:2].[H:10][Al:1]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsigma\t4\t2', '1\tp\tNone\t0')
n_O > p_Al CC[O-:10].[AlH3:20]>>CC[O:10][AlH3-:20] 10=20
σ_O-C > p_Al C[CH2:11][O-:10].[AlH3:20]>>C[CH2+:11].[O-:10][AlH3-:20] 10,11=10,20
7438

---

[H:24][C:8]([H:25])([H:26])[C:1](=[O:2])[N:5]([C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[H:23].[H:12][Al-:11]([H:9])([H:10])[H:13]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '14\tsigma\t3\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CCN(CC)[C:20](=[O:21])C>>[H:10][C:20](C)(N(CC)CC)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C [H:20][CH2:21]CN(CC)C(=O)C.[H:10][AlH3-:11]>>[H:20][H:10].CCN(C[CH2-:21])C(=O)C.[AlH3:11] 10,11=10,20;20,21=21
7447

---

[H:24][C:8]([H:25])([H:26])[C:1](=[O:2])[N:5]([C:4]([H:17])([H:18])[C:3]([H:14])([H:15])[H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[H:23].[H:10012][Al-:10011]([H:10009])([H:10010])[H:10013].[H:12][Al-:11]([H:9])([H:10])[H:13]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '10011\tsigma\t10012\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].CCN(CC)[C:20](=[O:21])C.[AlH4-]>>[H:10][C:20](C)(N(CC)CC)[O-:21].[AlH4-].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_Al-H [H:21][AlH3-:20].[H:10][AlH3-:11].CCN(CC)C(=O)C>>[H-:21].[H:10][AlH3-:20].CCN(CC)C(=O)C.[AlH3:11] 10,11=10,20;20,21=21
7448

---

[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[N:5]([C:6]([H:16])([H:17])[C:7]([H:18])([H:19])[H:20])[C@:8]([H:9])([C:10]([H:21])([H:22])[H:23])[O-:2].[H:24][Al:1]([H:25])[H:26]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '3\tsigma\t11\t2')
n_O > p_Al CCN(CC)[C@H](C)[O-:10].[AlH3:20]>>CCN(CC)[C@H](C)[O:10][AlH3-:20] 10=20
n_O > σ^*_C-H [H:21][CH2:20]CN(CC)[C@H](C)[O-:10].[AlH3]>>[H-:21].CCN1C[CH2:20][O:10][C@H]1C.[AlH3] 10=20;20,21=21
7450

---

[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[N:5]([C:6]([H:16])([H:17])[C:7]([H:18])([H:19])[H:20])[C@:8]([H:9])([C:10]([H:21])([H:22])[H:23])[O-:2].[H:24][Al:1]([H:25])[H:26]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '14\tsigma\t4\t2')
n_O > p_Al CCN(CC)[C@H](C)[O-:10].[AlH3:20]>>CCN(CC)[C@H](C)[O:10][AlH3-:20] 10=20
n_O > σ^*_H-C [H:20][CH:21](C)N(CC)[C@H](C)[O-:10].[AlH3]>>[H:20][O:10][C@@H](C)N(CC)[CH-:21]C.[AlH3] 10=20;20,21=21
7450

---

[H:19][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[N:5]([C:8]([H:22])([H:23])[C:9]([H:24])([H:25])[H:26])[C@:1]([H:2])([C:4]([H:14])([H:15])[H:16])[O:3][Al-:11]([H:12])([H:10])[H:13]
('12\tsigma\t11\t2', '1\tsigma\t3\t2') ('19\tsigma\t7\t2', '1\tsigma\t3\t2')
σ_H-Al > σ^*_C-O [H:10][AlH2-:11][O:21][C@@H:20](C)N(CC)CC>>[H][C@@:20]([H:10])(C)N(CC)CC.[O-:21][AlH2:11] 10,11=10,20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]CN(CC)[C@H:20](C)[O:21][AlH3-]>>[H][C@@:20]([H:10])(C)N(CC)C[CH2+:11].[O-:21][AlH3-] 10,11=10,20;20,21=21
7453

---

[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[N:5]([C:6]([H:16])([H:17])[C:7]([H:18])([H:19])[H:20])[C@@:8]([H:9])([C:10]([H:21])([H:22])[H:23])[O-:2].[H:24][Al:1]([H:25])[H:26]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > p_Al CCN(CC)[C@@H](C)[O-:10].[AlH3:20]>>CCN(CC)[C@@H](C)[O:10][AlH3-:20] 10=20
n_O > σ^*_C-N C[CH2:20][N:21](CC)[C@@H](C)[O-:10].[AlH3]>>CC[N-:21][C@@H](C)[O:10][CH2:20]C.[AlH3] 10=20;20,21=21
7456

---

[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[N:5]([C:6]([H:16])([H:17])[C:7]([H:18])([H:19])[H:20])[C@@:8]([H:9])([C:10]([H:21])([H:22])[H:23])[O-:2].[H:24][Al:1]([H:25])[H:26]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('4\tsigma\t5\t2', '1\tp\tNone\t0')
n_O > p_Al CCN(CC)[C@@H](C)[O-:10].[AlH3:20]>>CCN(CC)[C@@H](C)[O:10][AlH3-:20] 10=20
σ_C-N > p_Al C[CH2:10][N:11](CC)[C@@H](C)[O-].[AlH3:20]>>CC[N+:11][C@@H](C)[O-].C[CH2:10][AlH3-:20] 10,11=10,20
7456

---

[H:19][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[N:5]([C:8]([H:22])([H:23])[C:9]([H:24])([H:25])[H:26])[C@@:1]([H:2])([C:4]([H:14])([H:15])[H:16])[O:3][Al-:11]([H:12])([H:10])[H:13]
('12\tsigma\t11\t2', '1\tsigma\t3\t2') ('12\tsigma\t11\t2', '14\tsigma\t4\t2; 1\tsigma\t5\t2')
σ_H-Al > σ^*_C-O [H:10][AlH2-:11][O:21][C@H:20](C)N(CC)CC>>[H][C@:20]([H:10])(C)N(CC)CC.[O-:21][AlH2:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > σ^*_C-N [H:20][CH2:21][C@H:22]([N:23](CC)CC)O[AlH2-:11][H:10]>>[H:20][H:10].CC[N-:23]CC.[CH2:21]=[C@H:22]O[AlH2:11] 10,11=10,20;20,21=21,22;22,23=23
7459

---

[H:19][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[N:5]([C:8]([H:22])([H:23])[C:9]([H:24])([H:25])[H:26])[C@@:1]([H:2])([C:4]([H:14])([H:15])[H:16])[O:3][Al-:11]([H:12])([H:10])[H:13]
('12\tsigma\t11\t2', '1\tsigma\t3\t2') ('12\tsigma\t11\t2', '2\tsigma\t1\t2; 5\tsigma\t6\t2')
σ_H-Al > σ^*_C-O [H:10][AlH2-:11][O:21][C@H:20](C)N(CC)CC>>[H][C@:20]([H:10])(C)N(CC)CC.[O-:21][AlH2:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > σ^*_N-C [H:20][C@@:21](C)([N:22]([CH2:23]C)CC)O[AlH2-:11][H:10]>>[H:20][H:10].C[CH2-:23].CC[N:22]=[C@@:21](C)O[AlH2:11] 10,11=10,20;20,21=21,22;22,23=23
7459

---

[H:19][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[N:5]([C:8]([H:22])([H:23])[C:9]([H:24])([H:25])[H:26])[C@@:1]([H:2])([C:4]([H:14])([H:15])[H:16])[O:3][Al-:11]([H:12])([H:10])[H:13]
('12\tsigma\t11\t2', '1\tsigma\t3\t2') ('12\tsigma\t11\t2', '6\tsigma\t5\t2')
σ_H-Al > σ^*_C-O [H:10][AlH2-:11][O:21][C@H:20](C)N(CC)CC>>[H][C@:20]([H:10])(C)N(CC)CC.[O-:21][AlH2:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-N [H:10][AlH2-:11]O[C@H](C)[N:21]([CH2:20]C)CC>>[H:10][CH2:20]C.CC[N-:21][C@@H](C)O[AlH2:11] 10,11=10,20;20,21=21
7459

---

[H:19][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[N:5]([C:8]([H:22])([H:23])[C:9]([H:24])([H:25])[H:26])[C@@:1]([H:2])([C:4]([H:14])([H:15])[H:16])[O:3][Al-:11]([H:12])([H:10])[H:13]
('12\tsigma\t11\t2', '1\tsigma\t3\t2') ('12\tsigma\t11\t2', '7\tsigma\t6\t2')
σ_H-Al > σ^*_C-O [H:10][AlH2-:11][O:21][C@H:20](C)N(CC)CC>>[H][C@:20]([H:10])(C)N(CC)CC.[O-:21][AlH2:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-C [H:10][AlH2-:11]O[C@H](C)N([CH2:21][CH3:20])CC>>[H:10][CH3:20].CCN([CH2-:21])[C@@H](C)O[AlH2:11] 10,11=10,20;20,21=21
7459

---

[H:19][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[N:5]([C:8]([H:22])([H:23])[C:9]([H:24])([H:25])[H:26])[C@@:1]([H:2])([C:4]([H:14])([H:15])[H:16])[O:3][Al-:11]([H:12])([H:10])[H:13]
('12\tsigma\t11\t2', '1\tsigma\t3\t2') ('7\tsigma\t6\t2', '1\tsigma\t3\t2')
σ_H-Al > σ^*_C-O [H:10][AlH2-:11][O:21][C@H:20](C)N(CC)CC>>[H][C@:20]([H:10])(C)N(CC)CC.[O-:21][AlH2:11] 10,11=10,20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][CH2:11]N(CC)[C@@H:20](C)[O:21][AlH3-]>>CCN([CH2+:11])[C@@H:20]([CH3:10])C.[O-:21][AlH3-] 10,11=10,20;20,21=21
7459

---

[H:10015][C:10007]([H:10016])([H:10017])[C:10001](=[O:10002])[N:10003]([H:10004])[C:10005]([H:10008])([H:10009])[C:10006]([H:10010])([H:10013])[H:10014].[H:15][C:7]([H:16])([H:17])[C:1](=[O:2])[N:3]([H:4])[C:5]([H:8])([H:9])[C:6]([H:10])([H:13])[H:14].[H:12][Al-:11]([H:18])([H:19])[H:20]
('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
σ_H-Al > σ^*_H-N > π^*_C=O [H:20][N:21](CC)[C:22](=[O:23])C.[H:10][AlH3-:11].CCNC(=O)C>>[H:20][H:10].CCNC(=O)C.CC[N:21]=[C:22](C)[O-:23].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
n_N > π_O=C > σ^*_H-N > π^*_C=O [H:20][N:21](CC)[C:22](=[O:23])C.CC[NH:12][C:11](=[O:10])C.[AlH4-]>>[H:20][O:10][C:11](=[NH+:12]CC)C.CC[N:21]=[C:22](C)[O-:23].[AlH4-] 10,11=10,20;12=11;20,21=21,22;22,23=23
7464

---

[H:10015][C:10007]([H:10016])([H:10017])[C:10001](=[O:10002])[N:10003]([H:10004])[C:10005]([H:10008])([H:10009])[C:10006]([H:10010])([H:10013])[H:10014].[H:15][C:7]([H:16])([H:17])[C:1](=[O:2])[N:3]([H:4])[C:5]([H:8])([H:9])[C:6]([H:10])([H:13])[H:14].[H:12][Al-:11]([H:18])([H:19])[H:20]
('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
σ_H-Al > σ^*_H-N > π^*_C=O [H:20][N:21](CC)[C:22](=[O:23])C.[H:10][AlH3-:11].CCNC(=O)C>>[H:20][H:10].CCNC(=O)C.CC[N:21]=[C:22](C)[O-:23].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
σ_H-N > σ^*_H-N > π^*_C=O [H:10][N:11](CC)C(=O)C.[H:20][N:21](CC)[C:22](=[O:23])C.[AlH4-]>>[H:10][H:20].CC[N:21]=[C:22](C)[O-:23].CC[N+:11]C(=O)C.[AlH4-] 10,11=10,20;20,21=21,22;22,23=23
7464

---

[H:16][C:6]([H:17])([H:18])/[C:1](=[N:2]\[C:4]([H:9])([H:10])[C:5]([H:13])([H:14])[H:15])/[O:3][Al-:11]([H:12])([H:7])[H:8]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('3\tsigma\t11\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=N [H:10][AlH2-:11]O/[C:20](=[N:21]/CC)/C>>[H:10][C:20](C)([N-:21]CC)O[AlH2:11] 10,11=10,20;20,21=21
σ_O-Al > π^*_C=N CC/[N:21]=[C:20](\C)/[O:10][AlH3-:11]>>CC[N-:21][C:20](=[O:10])C.[AlH3:11] 10,11=10,20;20,21=21
7465

---

[H:10016][C:10006]([H:10017])([H:10018])/[C:10001](=[N:10002]\[C:10004]([H:10009])([H:10010])[C:10005]([H:10013])([H:10014])[H:10015])/[O:10003][Al-:10011]([H:10012])([H:10007])[H:10008].[H:16][C:6]([H:17])([H:18])/[C:1](=[N:2]\[C:4]([H:9])([H:10])[C:5]([H:13])([H:14])[H:15])/[O:3][Al-:11]([H:12])([H:7])[H:8]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '10011\tsigma\t10003\t2')
σ_H-Al > π^*_C=N [H:10][AlH2-:11]O/[C:20](=[N:21]/CC)/C.CC/N=C(\C)/O[AlH3-]>>[H:10][C:20](C)([N-:21]CC)O[AlH2:11].CC/N=C(\C)/O[AlH3-] 10,11=10,20;20,21=21
σ_H-Al > σ^*_Al-O [H:10][AlH2-:11]O/C(=N/CC)/C.CC/N=C(\C)/[O:21][AlH3-:20]>>[H:10][AlH3-:20].CC/N=C(\C)/[O-:21].CC/N=C(\C)/O[AlH2:11] 10,11=10,20;20,21=21
7466

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[N-:2][C@:1]([H:6])([C:7]([H:14])([H:15])[H:16])[O:3][Al:8]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t5\t2; 4\tsigma\t9\t2')
n_N > σ^*_C-O CC[N-:10][C@H:20](C)[O:21][AlH2]>>CC[N:10]=[C@@H:20]C.[O-:21][AlH2] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[N-:10][C@H](C)O[AlH2]>>[H-:23].[H:20][N:10]([CH:21]=[CH2:22])[C@H](C)O[AlH2] 10=20;20,21=21,22;22,23=23
7468

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[N-:2][C@:1]([H:6])([C:7]([H:14])([H:15])[H:16])[O:3][Al:8]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_N > σ^*_C-O CC[N-:10][C@H:20](C)[O:21][AlH2]>>CC[N:10]=[C@@H:20]C.[O-:21][AlH2] 10=20;20,21=21
n_N > σ^*_C-C [CH3:21][CH2:20][N-:10][C@H](C)O[AlH2]>>[CH3-:21].C[C@@H]([N:10]=[CH2:20])O[AlH2] 10=20;20,21=21
7468

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[N-:2][C@:1]([H:6])([C:7]([H:14])([H:15])[H:16])[O:3][Al:8]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t2\t2', '1\tsigma\t3\t2')
n_N > σ^*_C-O CC[N-:10][C@H:20](C)[O:21][AlH2]>>CC[N:10]=[C@@H:20]C.[O-:21][AlH2] 10=20;20,21=21
σ_C-N > σ^*_C-O C[CH2:10][N-:11][C@H:20](C)[O:21][AlH2]>>C[CH2:10][C@H:20](C)[N:11].[O-:21][AlH2] 10,11=10,20;20,21=21
7468

---

[H:10009][C:10004]([H:10010])([H:10011])[C:10005]([H:10012])([H:10013])[N-:10002][C@:10001]([H:10006])([C:10007]([H:10014])([H:10015])[H:10016])[O:10003][Al:10008]([H:10017])[H:10018].[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[N-:2][C@:1]([H:6])([C:7]([H:14])([H:15])[H:16])[O:3][Al:8]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_N > σ^*_C-O CC[N-][C@H](C)O[AlH2].CC[N-:10][C@H:20](C)[O:21][AlH2]>>CC[N-][C@H](C)O[AlH2].CC[N:10]=[C@@H:20]C.[O-:21][AlH2] 10=20;20,21=21
σ_O-C > σ^*_C-O CC[N-][C@H:11](C)[O:10][AlH2].CC[N-][C@H:20](C)[O:21][AlH2]>>CC[N-][C@@H+:11]C.CC[N-][C@@H:20](C)[O:10][AlH2].[O-:21][AlH2] 10,11=10,20;20,21=21
7470

---

[H:10016]/[C:10001](=[N:10002]\[C:10004]([H:10014])([H:10015])[C:10003]([H:10009])([H:10010])[H:10013])/[C:10005]([H:10017])([H:10018])[H:10019].[H:16]/[C:1](=[N:2]\[C:4]([H:14])([H:15])[C:3]([H:9])([H:10])[H:13])/[C:5]([H:17])([H:18])[H:19].[H:12][Al-:11]([H:6])([H:7])[H:8]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10001\tsigma\t10005\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=N [H:10][AlH3-:11].CC/N=C/C.CC/[N:21]=[CH:20]/C>>[H:10][CH:20](C)[N-:21]CC.CC/N=C/C.[AlH3:11] 10,11=10,20;20,21=21
σ_C-C > π^*_C=N CC/N=[CH:10]/[CH3:11].CC/[N:21]=[CH:20]/C.[AlH4-]>>[CH3+:11].CC[N-:21][CH:20](C)/[CH:10]=N/CC.[AlH4-] 10,11=10,20;20,21=21
7473

---

[H:11][C:4]([H:12])([H:13])[C:6]([H:14])([H:15])[N:3]([C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[H:20])[Al-:2]([H:21])([H:22])[H:23].[H:1][O+:5]([H:9])[H:10]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('2\tsigma\t3\t2', '1\tsigma\t5\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].CC[N:10](CC)[AlH3-:11]>>[H:20][N:10](CC)CC.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_Al-N > σ^*_H-O [H:20][OH2+:21].CC[N:11](CC)[AlH3-:10]>>[H:20][AlH3-:10].CC[N+:11]CC.[OH2:21] 10,11=10,20;20,21=21
7477

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[N-:2][C@@:1]([H:6])([C:7]([H:14])([H:15])[H:16])[O:3][Al:8]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t8\t2')
n_N > σ^*_C-O CC[N-:10][C@@H:20](C)[O:21][AlH2]>>CC[N:10]=[C@H:20]C.[O-:21][AlH2] 10=20;20,21=21
n_N > σ^*_O-Al CC[N-:10][C@@H](C)[O:20][AlH2:21]>>CC[N:10]1[C@H]([O:20]1)C.[AlH2-:21] 10=20;20,21=21
7480

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[N-:2][C@@:1]([H:6])([C:7]([H:14])([H:15])[H:16])[O:3][Al:8]([H:17])[H:18]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tsigma\t7\t2', '1\tsigma\t3\t2')
n_N > σ^*_C-O CC[N-:10][C@@H:20](C)[O:21][AlH2]>>CC[N:10]=[C@H:20]C.[O-:21][AlH2] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@H:20]([N-]CC)[O:21][AlH2]>>[H][C@:20]([H:10])([CH2+:11])[N-]CC.[O-:21][AlH2] 10,11=10,20;20,21=21
7480

---

[H:7][C:5]([H:8])([H:9])[C:1](=[O:2])[N:3]([H:4])[H:6].[H:12][Al-:11]([H:10])([H:13])[H:14]
('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t11\t2', '2\tpi\t1\t2; 5\tsigma\t7\t2')
σ_H-Al > σ^*_H-N > π^*_C=O [H:20][NH:21][C:22](=[O:23])C.[H:10][AlH3-:11]>>[H:20][H:10].C[C:22](=[NH:21])[O-:23].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
σ_H-Al > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])N.[H:10][AlH3-:11]>>[H-:23].[H:10][O:20][C:21](=[CH2:22])N.[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7483

---

[H:10][C:1](=[N:2][H:13])[C:3]([H:7])([H:8])[H:9].[H:12][Al-:11]([H:4])([H:5])[H:6]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '2\tpi\t1\t2; 3\tsigma\t7\t2')
σ_H-Al > π^*_C=N [H:10][AlH3-:11].C[CH:20]=[NH:21]>>[H:10][CH:20](C)[NH-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > π^*_N=C > σ^*_C-H [H:23][CH2:22][CH:21]=[NH:20].[H:10][AlH3-:11]>>[H-:23].[H:10][NH:20][CH:21]=[CH2:22].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7492

---

[H:10010][C:10001](=[N:10002][H:10013])[C:10003]([H:10007])([H:10008])[H:10009].[H:10][C:1](=[N:2][H:13])[C:3]([H:7])([H:8])[H:9].[H:12][Al-:11]([H:4])([H:5])[H:6]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10002\tsigma\t10013\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=N [H:10][AlH3-:11].CC=N.C[CH:20]=[NH:21]>>[H:10][CH:20](C)[NH-:21].CC=N.[AlH3:11] 10,11=10,20;20,21=21
σ_N-H > π^*_C=N [H:11][N:10]=CC.C[CH:20]=[NH:21].[AlH4-]>>[H+:11].CC=[N:10][CH:20](C)[NH-:21].[AlH4-] 10,11=10,20;20,21=21
7494

---

[H:5][C:3]([H:6])([H:7])[C:4]([H:8])([H:9])[N-:2][H:10].[H:11][Al:1]([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '4\tsigma\t8\t2')
n_N > p_Al CC[NH-:10].[AlH3:20]>>CC[NH:10][AlH3-:20] 10=20
n_N > σ^*_C-H [H:21][CH:20](C)[NH-:10].[AlH3]>>[H-:21].C[CH:20]=[NH:10].[AlH3] 10=20;20,21=21
7495

---

[H:9][C:4]([H:10])([H:11])[C:6]([H:12])([H:13])[N:3]([H:14])[Al-:2]([H:15])([H:16])[H:17].[H:1][O+:5]([H:7])[H:8]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('12\tsigma\t6\t2', '1\tsigma\t5\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].CC[NH:10][AlH3-:11]>>[H:20][NH:10]CC.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)N[AlH3-].[H:20][OH2+:21]>>[H:10][H:20].C[CH+:11]N[AlH3-].[OH2:21] 10,11=10,20;20,21=21
7498

---

[H:10009][C:10004]([H:10010])([H:10011])[C:10006]([H:10012])([H:10013])[N:10003]([H:10014])[Al-:10002]([H:10015])([H:10016])[H:10017].[H:9][C:4]([H:10])([H:11])[C:6]([H:12])([H:13])[N:3]([H:14])[Al-:2]([H:15])([H:16])[H:17].[H:1][O+:5]([H:7])[H:8]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10012\tsigma\t10006\t2; 10003\tsigma\t10014\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].CCN[AlH3-].CC[NH:10][AlH3-:11]>>[H:20][NH:10]CC.CCN[AlH3-].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_N-Al > σ^*_H-C > σ^*_N-H [H:20][CH:21](C)[N:22]([H:23])[AlH3-].CC[NH:10][AlH3-:11].[OH3+]>>[H-:23].[H:20][NH:10]CC.C[CH:21]=[N:22][AlH3-].[OH3+].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7499

---

[H:10007][C:10004]([H:10008])([H:10009])[C@@:10001]([H:10005])([N-:10002][H:10010])[O:10003][Al:10006]([H:10011])[H:10012].[H:7][C:4]([H:8])([H:9])[C@@:1]([H:5])([N-:2][H:10])[O:3][Al:6]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_N > σ^*_C-O C[C@@H]([NH-])O[AlH2].C[C@@H:20]([NH-:10])[O:21][AlH2]>>C[C@H:20]=[NH:10].C[C@@H]([NH-])O[AlH2].[O-:21][AlH2] 10=20;20,21=21
n_N > σ^*_N-C C[C@@H:21]([NH-:20])O[AlH2].C[C@@H]([NH-:10])O[AlH2]>>C[C@H-:21]O[AlH2].C[C@@H]([NH:10][NH-:20])O[AlH2] 10=20;20,21=21
7502

---

[H:8][C:3]([H:9])([H:10])[C:4]([H:13])([H:14])[C:1]#[N:2].[H:12][Al-:11]([H:5])([H:6])[H:7]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '1\tsigma\t4\t2')
σ_H-Al > π^*_C#N [H:10][AlH3-:11].CC[C:20]#[N:21]>>[H:10][C:20](=[N-:21])CC.[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-C [H:10][AlH3-:11].C[CH2:21][C:20]#N>>[H:10][C:20]#N.C[CH2-:21].[AlH3:11] 10,11=10,20;20,21=21
7504

---

[H:16]/[C:1](=[N:2]\[Al-:5]([H:17])([H:18])[H:19])/[C:4]([H:14])([H:15])[C:3]([H:9])([H:10])[H:13].[H:12][Al-:11]([H:6])([H:7])[H:8]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '9\tsigma\t3\t2')
σ_H-Al > π^*_C=N [H:10][AlH3-:11].CC/[CH:20]=[N:21]/[AlH3-]>>[H:10][CH:20](CC)[N-:21][AlH3-].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C [H:20][CH2:21]C/C=N/[AlH3-].[H:10][AlH3-:11]>>[H:20][H:10].[CH2-:21]C/C=N/[AlH3-].[AlH3:11] 10,11=10,20;20,21=21
7507

---

[H:7][C:3]([H:8])([H:9])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[N-:2][Al-:6]([H:14])([H:15])[H:16].[H:17][Al:1]([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_N > p_Al CCC[N-:10][AlH3-].[AlH3:20]>>CCC[N:10]([AlH3-])[AlH3-:20] 10=20
n_N > σ^*_C-C [CH3:21][CH2:20]C[N-:10][AlH3-].[AlH3]>>[CH3-:21].[CH2:20]1C[N:10]1[AlH3-].[AlH3] 10=20;20,21=21
7510

---

[H:7][C:3]([H:8])([H:9])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[N-:2][Al-:6]([H:14])([H:15])[H:16].[H:17][Al:1]([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('4\tsigma\t5\t2', '1\tp\tNone\t0')
n_N > p_Al CCC[N-:10][AlH3-].[AlH3:20]>>CCC[N:10]([AlH3-])[AlH3-:20] 10=20
σ_C-C > p_Al C[CH2:10][CH2:11][N-][AlH3-].[AlH3:20]>>C[CH2:10][AlH3-:20].[CH2+:11][N-][AlH3-] 10,11=10,20
7510

---

[H:7][C:3]([H:8])([H:9])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[N-:2][Al-:6]([H:14])([H:15])[H:16].[H:17][Al:1]([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('5\tsigma\t4\t2', '1\tp\tNone\t0')
n_N > p_Al CCC[N-:10][AlH3-].[AlH3:20]>>CCC[N:10]([AlH3-])[AlH3-:20] 10=20
σ_C-C > p_Al C[CH2:11][CH2:10][N-][AlH3-].[AlH3:20]>>C[CH2+:11].[CH2:10]([N-][AlH3-])[AlH3-:20] 10,11=10,20
7510

---

[H:7][C:3]([H:8])([H:9])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[N-:2][Al-:6]([H:14])([H:15])[H:16].[H:17][Al:1]([H:18])[H:19]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('6\tsigma\t14\t2', '1\tp\tNone\t0')
n_N > p_Al CCC[N-:10][AlH3-].[AlH3:20]>>CCC[N:10]([AlH3-])[AlH3-:20] 10=20
σ_Al-H > p_Al [H:11][AlH2-:10][N-]CCC.[AlH3:20]>>[H+:11].CCC[N-][AlH2-:10][AlH3-:20] 10,11=10,20
7510

---

[H:11][C:4]([H:12])([H:13])[C:6]([H:14])([H:15])[C:7]([H:16])([H:17])[N:3]([Al-:8]([H:18])([H:19])[H:20])[Al-:2]([H:21])([H:22])[H:23].[H:1][O+:5]([H:9])[H:10]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '4\tsigma\t6\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].CCC[N:10]([AlH3-])[AlH3-:11]>>[H:20][N:10](CCC)[AlH3-].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_N-Al > σ^*_C-C [CH3:20][CH2:21]C[N:10]([AlH3-])[AlH3-:11].[OH3+]>>[CH3:20][N:10](C[CH2-:21])[AlH3-].[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7513

---

[H:11][C:4]([H:12])([H:13])[C:6]([H:14])([H:15])[C:7]([H:16])([H:17])[N:3]([Al-:8]([H:18])([H:19])[H:20])[Al-:2]([H:21])([H:22])[H:23].[H:1][O+:5]([H:9])[H:10]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('4\tsigma\t6\t2', '1\tsigma\t5\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].CCC[N:10]([AlH3-])[AlH3-:11]>>[H:20][N:10](CCC)[AlH3-].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:10][CH2:11]CN([AlH3-])[AlH3-]>>[H:20][CH3:10].[CH2+:11]CN([AlH3-])[AlH3-].[OH2:21] 10,11=10,20;20,21=21
7513

---

[H:11][C:4]([H:12])([H:13])[C:6]([H:14])([H:15])[C:7]([H:16])([H:17])[N:3]([Al-:8]([H:18])([H:19])[H:20])[Al-:2]([H:21])([H:22])[H:23].[H:1][O+:5]([H:9])[H:10]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t7\t2', '1\tsigma\t5\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].CCC[N:10]([AlH3-])[AlH3-:11]>>[H:20][N:10](CCC)[AlH3-].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_N-C > σ^*_H-O [H:20][OH2+:21].CC[CH2:11][N:10]([AlH3-])[AlH3-]>>[H:20][N:10]([AlH3-])[AlH3-].CC[CH2+:11].[OH2:21] 10,11=10,20;20,21=21
7513

---

[H:10][C:4]([H:11])([H:12])[C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[N:3]([H:17])[Al-:2]([H:18])([H:19])[H:20].[H:1][O+:5]([H:8])[H:9]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '6\tsigma\t13\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].CCC[NH:10][AlH3-:11]>>[H:20][NH:10]CCC.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_N-Al > σ^*_C-H [H:21][CH:20](C)C[NH:10][AlH3-:11].[OH3+]>>[H-:21].C[CH:20]1C[NH:10]1.[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7516

---

[H:10][C:4]([H:11])([H:12])[C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[N:3]([H:17])[Al-:2]([H:18])([H:19])[H:20].[H:1][O+:5]([H:8])[H:9]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '15\tsigma\t7\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].CCC[NH:10][AlH3-:11]>>[H:20][NH:10]CCC.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_N-Al > σ^*_H-C [H:20][CH:21](CC)[NH:10][AlH3-:11].[OH3+]>>[H:20][NH:10][CH-:21]CC.[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7516

---

[H:10][C:4]([H:11])([H:12])[C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[N:3]([H:17])[Al-:2]([H:18])([H:19])[H:20].[H:10001][O+:10005]([H:10008])[H:10009].[H:1][O+:5]([H:8])[H:9]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].CCC[NH:10][AlH3-:11].[OH3+]>>[H:20][NH:10]CCC.[OH3+].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].CCCN[AlH3-].[OH3+:10]>>[H:20][OH3+2:10].CCCN[AlH3-].[OH2:21] 10=20;20,21=21
7518

---

[H:22][C:5]1([C:1](=[O:2])[C@@:6]([C:8]([C:3]([C:4]1([H:20])[H:21])([H:18])[H:19])([H:24])[H:25])([H:7])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[C:13]([H:30])([H:31])[N:14]([H:32])[H:33])[H:23].[H:12][Al-:11]([H:15])([H:16])[H:17]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '1\tsigma\t6\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C1CC[C:20](=[O:21])[C@H](C1)CCCN>>[H:10][C:20]1(CCCC[C@@H]1CCCN)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-C [H:10][AlH3-:11].C1CC[C:20](=O)[C@H:21](C1)CCCN>>[H:10][C:20](=O)CCCC[C@@H-:21]CCCN.[AlH3:11] 10,11=10,20;20,21=21
7519

---

[H:22][C:5]1([C:1](=[O:2])[C@@:6]([C:8]([C:3]([C:4]1([H:20])[H:21])([H:18])[H:19])([H:24])[H:25])([H:7])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[C:13]([H:30])([H:31])[N:14]([H:32])[H:33])[H:23].[H:12][Al-:11]([H:15])([H:16])[H:17]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '22\tsigma\t5\t2; 1\tsigma\t6\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C1CC[C:20](=[O:21])[C@H](C1)CCCN>>[H:10][C:20]1(CCCC[C@@H]1CCCN)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@@H:23]([C:22]1=O)CCCN.[H:10][AlH3-:11]>>[H:20][H:10].C(C[C@@H-:23]CCCN)C[CH:21]=[C:22]=O.[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7519

---

[H:22][C:5]1([C:1](=[O:2])[C@@:6]([C:8]([C:3]([C:4]1([H:20])[H:21])([H:18])[H:19])([H:24])[H:25])([H:7])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[C:13]([H:30])([H:31])[N:14]([H:32])[H:33])[H:23].[H:12][Al-:11]([H:15])([H:16])[H:17]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '7\tsigma\t6\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C1CC[C:20](=[O:21])[C@H](C1)CCCN>>[H:10][C:20]1(CCCC[C@@H]1CCCN)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C [H:20][C@@:21]1(CCCCC1=O)CCCN.[H:10][AlH3-:11]>>[H:20][H:10].C1CCC(=O)[C@-:21](C1)CCCN.[AlH3:11] 10,11=10,20;20,21=21
7519

---

[H:22][C:5]1([C:1](=[O:2])[C@@:6]([C:8]([C:3]([C:4]1([H:20])[H:21])([H:18])[H:19])([H:24])[H:25])([H:7])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[C:13]([H:30])([H:31])[N:14]([H:32])[H:33])[H:23].[H:12][Al-:11]([H:15])([H:16])[H:17]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '7\tsigma\t6\t2; 8\tsigma\t3\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C1CC[C:20](=[O:21])[C@H](C1)CCCN>>[H:10][C:20]1(CCCC[C@@H]1CCCN)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1([CH2:22][CH2:23]CCC1=O)CCCN.[H:10][AlH3-:11]>>[H:20][H:10].[CH2-:23]CCC(=O)[C@:21](=[CH2:22])CCCN.[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7519

---

[H:10022][C:10005]1([C:10001](=[O:10002])[C@@:10006]([C:10008]([C:10003]([C:10004]1([H:10020])[H:10021])([H:10018])[H:10019])([H:10024])[H:10025])([H:10007])[C:10009]([H:10026])([H:10027])[C:10010]([H:10028])([H:10029])[C:10013]([H:10030])([H:10031])[N:10014]([H:10032])[H:10033])[H:10023].[H:22][C:5]1([C:1](=[O:2])[C@@:6]([C:8]([C:3]([C:4]1([H:20])[H:21])([H:18])[H:19])([H:24])[H:25])([H:7])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[C:13]([H:30])([H:31])[N:14]([H:32])[H:33])[H:23].[H:12][Al-:11]([H:15])([H:16])[H:17]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C1CCC(=O)[C@H](C1)CCCN.C1CC[C:20](=[O:21])[C@H](C1)CCCN>>[H:10][C:20]1(CCCC[C@@H]1CCCN)[O-:21].C1CCC(=O)[C@H](C1)CCCN.[AlH3:11] 10,11=10,20;20,21=21
n_O > π^*_C=O C1CCC(=[O:10])[C@H](C1)CCCN.C1CC[C:20](=[O:21])[C@H](C1)CCCN.[AlH4-]>>C1CCC(=[O+:10][C:20]2(CCCC[C@@H]2CCCN)[O-:21])[C@H](C1)CCCN.[AlH4-] 10=20;20,21=21
7521

---

[H:15][C:3]1([C:4]([C:5]([C@@:6]([C@@:8]([C:10]1([H:21])[H:22])([H:9])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[N:14]([H:29])[H:30])([H:7])[O-:2])([H:19])[H:20])([H:17])[H:18])[H:16].[H:31][Al:1]([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '17\tsigma\t4\t2; 3\tsigma\t15\t2')
n_O > p_Al C1CC[C@H]([C@H](C1)CCCN)[O-:10].[AlH3:20]>>C1CC[C@H]([C@H](C1)CCCN)[O:10][AlH3-:20] 10=20
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1C[C@@H]([C@@H](C[CH:21]1[H:20])[O-:10])CCCN.[AlH3]>>[H-:23].[H:20][O:10][C@@H]1C[CH:21]=[CH:22]C[C@@H]1CCCN.[AlH3] 10=20;20,21=21,22;22,23=23
7522

---

[H:15][C:3]1([C:4]([C:5]([C@@:6]([C@@:8]([C:10]1([H:21])[H:22])([H:9])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[N:14]([H:29])[H:30])([H:7])[O-:2])([H:19])[H:20])([H:17])[H:18])[H:16].[H:31][Al:1]([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > p_Al C1CC[C@H]([C@H](C1)CCCN)[O-:10].[AlH3:20]>>C1CC[C@H]([C@H](C1)CCCN)[O:10][AlH3-:20] 10=20
n_O > σ^*_C-C C1CC[C@H:21]([C@H:20](C1)CCCN)[O-:10].[AlH3]>>C1CC[C@H:20]([O:10][C@H-:21]C1)CCCN.[AlH3] 10=20;20,21=21
7522

---

[H:15][C:3]1([C:4]([C:5]([C@@:6]([C@@:8]([C:10]1([H:21])[H:22])([H:9])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[N:14]([H:29])[H:30])([H:7])[O-:2])([H:19])[H:20])([H:17])[H:18])[H:16].[H:31][Al:1]([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '23\tsigma\t11\t2; 8\tsigma\t10\t2')
n_O > p_Al C1CC[C@H]([C@H](C1)CCCN)[O-:10].[AlH3:20]>>C1CC[C@H]([C@H](C1)CCCN)[O:10][AlH3-:20] 10=20
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](CCN)[C@H:22]1[CH2:23]CCC[C@H]1[O-:10].[AlH3]>>[H:20][O:10][C@H](CCC[CH2-:23])[C@@H:22]=[CH:21]CCN.[AlH3] 10=20;20,21=21,22;22,23=23
7522

---

[H:15][C:3]1([C:4]([C:5]([C@@:6]([C@@:8]([C:10]1([H:21])[H:22])([H:9])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[N:14]([H:29])[H:30])([H:7])[O-:2])([H:19])[H:20])([H:17])[H:18])[H:16].[H:31][Al:1]([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '9\tsigma\t8\t2; 11\tsigma\t12\t2')
n_O > p_Al C1CC[C@H]([C@H](C1)CCCN)[O-:10].[AlH3:20]>>C1CC[C@H]([C@H](C1)CCCN)[O:10][AlH3-:20] 10=20
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(CCCC[C@H]1[O-:10])[CH2:22][CH2:23]CN.[AlH3]>>[H:20][O:10][C@@H]1CCCC[C@@:21]1=[CH2:22].[CH2-:23]CN.[AlH3] 10=20;20,21=21,22;22,23=23
7522

---

[H:15][C:3]1([C:4]([C:5]([C@@:6]([C@@:8]([C:10]1([H:21])[H:22])([H:9])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[N:14]([H:29])[H:30])([H:7])[O-:2])([H:19])[H:20])([H:17])[H:18])[H:16].[H:31][Al:1]([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('7\tsigma\t6\t2', '1\tp\tNone\t0')
n_O > p_Al C1CC[C@H]([C@H](C1)CCCN)[O-:10].[AlH3:20]>>C1CC[C@H]([C@H](C1)CCCN)[O:10][AlH3-:20] 10=20
σ_H-C > p_Al [H:10][C@:11]1(CCCC[C@@H]1CCCN)[O-].[AlH3:20]>>[H:10][AlH3-:20].C1CC[C@+:11]([C@H](C1)CCCN)[O-] 10,11=10,20
7522

---

[H:15][C:3]1([C:4]([C:5]([C@@:6]([C@@:8]([C:10]1([H:21])[H:22])([H:9])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[N:14]([H:29])[H:30])([H:7])[O-:2])([H:19])[H:20])([H:17])[H:18])[H:16].[H:31][Al:1]([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('12\tsigma\t25\t2', '1\tp\tNone\t0')
n_O > p_Al C1CC[C@H]([C@H](C1)CCCN)[O-:10].[AlH3:20]>>C1CC[C@H]([C@H](C1)CCCN)[O:10][AlH3-:20] 10=20
σ_C-H > p_Al [H:11][CH:10](C[C@H]1CCCC[C@H]1[O-])CN.[AlH3:20]>>[H+:11].C1CC[C@H]([C@H](C1)C[CH:10](CN)[AlH3-:20])[O-] 10,11=10,20
7522

---

[H:19][C:4]1([C:6]([C:7]([C@@:8]([C@@:10]([C:12]1([H:25])[H:26])([H:11])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[N:16]([H:33])[H:34])([H:9])[O:3][Al-:2]([H:35])([H:36])[H:37])([H:23])[H:24])([H:21])[H:22])[H:20].[H:1][O+:5]([H:17])[H:18]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '23\tsigma\t7\t2; 6\tsigma\t4\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C1CC[C@H]([C@H](C1)CCCN)[O:10][AlH3-:11]>>[H:20][O:10][C@@H]1CCCC[C@@H]1CCCN.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[C@@H]([C@@H]1[O:10][AlH3-:11])CCCN.[OH3+]>>[H:20][O:10][C@H]([CH:21]=[CH2:22])[C@H](C[CH2-:23])CCCN.[OH3+].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7525

---

[H:19][C:4]1([C:6]([C:7]([C@@:8]([C@@:10]([C:12]1([H:25])[H:26])([H:11])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[N:16]([H:33])[H:34])([H:9])[O:3][Al-:2]([H:35])([H:36])[H:37])([H:23])[H:24])([H:21])[H:22])[H:20].[H:1][O+:5]([H:17])[H:18]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '23\tsigma\t7\t2; 6\tsigma\t21\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C1CC[C@H]([C@H](C1)CCCN)[O:10][AlH3-:11]>>[H:20][O:10][C@@H]1CCCC[C@@H]1CCCN.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C@@H]([C@@H]([CH:21]1[H:20])[O:10][AlH3-:11])CCCN.[OH3+]>>[H-:23].[H:20][O:10][C@@H]1[CH:21]=[CH:22]CC[C@@H]1CCCN.[OH3+].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7525

---

[H:19][C:4]1([C:6]([C:7]([C@@:8]([C@@:10]([C:12]1([H:25])[H:26])([H:11])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[N:16]([H:33])[H:34])([H:9])[O:3][Al-:2]([H:35])([H:36])[H:37])([H:23])[H:24])([H:21])[H:22])[H:20].[H:1][O+:5]([H:17])[H:18]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '11\tsigma\t10\t2; 8\tsigma\t7\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C1CC[C@H]([C@H](C1)CCCN)[O:10][AlH3-:11]>>[H:20][O:10][C@@H]1CCCC[C@@H]1CCCN.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(CCC[CH2:23][C@H:22]1[O:10][AlH3-:11])CCCN.[OH3+]>>[H:20][O:10][C@H:22]=[C@:21](CCC[CH2-:23])CCCN.[OH3+].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7525

---

[H:19][C:4]1([C:6]([C:7]([C@@:8]([C@@:10]([C:12]1([H:25])[H:26])([H:11])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[N:16]([H:33])[H:34])([H:9])[O:3][Al-:2]([H:35])([H:36])[H:37])([H:23])[H:24])([H:21])[H:22])[H:20].[H:1][O+:5]([H:17])[H:18]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '9\tsigma\t8\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C1CC[C@H]([C@H](C1)CCCN)[O:10][AlH3-:11]>>[H:20][O:10][C@@H]1CCCC[C@@H]1CCCN.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_H-C [H:20][C@:21]1(CCCC[C@@H]1CCCN)[O:10][AlH3-:11].[OH3+]>>[H:20][O:10][C@@-:21]1CCCC[C@@H]1CCCN.[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7525

---

[H:19][C:4]1([C:6]([C:7]([C@@:8]([C@@:10]([C:12]1([H:25])[H:26])([H:11])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[N:16]([H:33])[H:34])([H:9])[O:3][Al-:2]([H:35])([H:36])[H:37])([H:23])[H:24])([H:21])[H:22])[H:20].[H:1][O+:5]([H:17])[H:18]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '25\tsigma\t12\t2; 10\tsigma\t8\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C1CC[C@H]([C@H](C1)CCCN)[O:10][AlH3-:11]>>[H:20][O:10][C@@H]1CCCC[C@@H]1CCCN.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@H:23]([C@H:22]1CCCN)[O:10][AlH3-:11].[OH3+]>>[H:20][O:10][C@H-:23]CCC[CH:21]=[C@@H:22]CCCN.[OH3+].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7525

---

[H:19][C:4]1([C:6]([C:7]([C@@:8]([C@@:10]([C:12]1([H:25])[H:26])([H:11])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[N:16]([H:33])[H:34])([H:9])[O:3][Al-:2]([H:35])([H:36])[H:37])([H:23])[H:24])([H:21])[H:22])[H:20].[H:1][O+:5]([H:17])[H:18]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '13\tsigma\t10\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C1CC[C@H]([C@H](C1)CCCN)[O:10][AlH3-:11]>>[H:20][O:10][C@@H]1CCCC[C@@H]1CCCN.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_C-C C1CC[C@H]([C@H:21](C1)[CH2:20]CCN)[O:10][AlH3-:11].[OH3+]>>C1CC[C@H]([C@@H-:21]C1)[O:10][CH2:20]CCN.[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7525

---

[H:19][C:4]1([C:6]([C:7]([C@@:8]([C@@:10]([C:12]1([H:25])[H:26])([H:11])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[N:16]([H:33])[H:34])([H:9])[O:3][Al-:2]([H:35])([H:36])[H:37])([H:23])[H:24])([H:21])[H:22])[H:20].[H:1][O+:5]([H:17])[H:18]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '16\tsigma\t33\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C1CC[C@H]([C@H](C1)CCCN)[O:10][AlH3-:11]>>[H:20][O:10][C@@H]1CCCC[C@@H]1CCCN.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_N-H [H:21][NH:20]CCC[C@H]1CCCC[C@H]1[O:10][AlH3-:11].[OH3+]>>[H-:21].C1CC[C@@H]2[C@H](C1)CCC[NH:20][O:10]2.[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7525

---

[H:10019][C:10004]1([C:10006]([C:10007]([C@@:10008]([C@@:10010]([C:10012]1([H:10025])[H:10026])([H:10011])[C:10013]([H:10027])([H:10028])[C:10014]([H:10029])([H:10030])[C:10015]([H:10031])([H:10032])[N:10016]([H:10033])[H:10034])([H:10009])[O:10003][Al-:10002]([H:10035])([H:10036])[H:10037])([H:10023])[H:10024])([H:10021])[H:10022])[H:10020].[H:19][C:4]1([C:6]([C:7]([C@@:8]([C@@:10]([C:12]1([H:25])[H:26])([H:11])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[N:16]([H:33])[H:34])([H:9])[O:3][Al-:2]([H:35])([H:36])[H:37])([H:23])[H:24])([H:21])[H:22])[H:20].[H:1][O+:5]([H:17])[H:18]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10003\tsigma\t10002\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C1CC[C@H]([C@H](C1)CCCN)O[AlH3-].C1CC[C@H]([C@H](C1)CCCN)[O:10][AlH3-:11]>>[H:20][O:10][C@@H]1CCCC[C@@H]1CCCN.C1CC[C@H]([C@H](C1)CCCN)O[AlH3-].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_O-Al C1CC[C@H]([C@H](C1)CCCN)[O:20][AlH3-:21].C1CC[C@H]([C@H](C1)CCCN)[O:10][AlH3-:11].[OH3+]>>C1CC[C@H]([C@H](C1)CCCN)[O:20][O:10][C@@H]2CCCC[C@@H]2CCCN.[OH3+].[AlH3-2:21].[AlH3:11] 10,11=10,20;20,21=21
7526

---

[H:15][C:3]1([C:4]([C:5]([C@:6]([C@@:8]([C:10]1([H:21])[H:22])([H:9])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[N:14]([H:29])[H:30])([H:7])[O-:2])([H:19])[H:20])([H:17])[H:18])[H:16].[H:31][Al:1]([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '15\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > p_Al C1CC[C@@H]([C@H](C1)CCCN)[O-:10].[AlH3:20]>>C1CC[C@@H]([C@H](C1)CCCN)[O:10][AlH3-:20] 10=20
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@@H]([C@H](C1)CCCN)[O-:10].[AlH3]>>[H:20][O:10][C@@H]([CH2-:23])[C@@H](CCCN)C[CH:21]=[CH2:22].[AlH3] 10=20;20,21=21,22;22,23=23
7528

---

[H:15][C:3]1([C:4]([C:5]([C@:6]([C@@:8]([C:10]1([H:21])[H:22])([H:9])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[N:14]([H:29])[H:30])([H:7])[O-:2])([H:19])[H:20])([H:17])[H:18])[H:16].[H:31][Al:1]([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '19\tsigma\t5\t2; 4\tsigma\t17\t2')
n_O > p_Al C1CC[C@@H]([C@H](C1)CCCN)[O-:10].[AlH3:20]>>C1CC[C@@H]([C@H](C1)CCCN)[O:10][AlH3-:20] 10=20
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C@@H]([C@H]([CH:21]1[H:20])[O-:10])CCCN.[AlH3]>>[H-:23].[H:20][O:10][C@H]1[CH:21]=[CH:22]CC[C@@H]1CCCN.[AlH3] 10=20;20,21=21,22;22,23=23
7528

---

[H:15][C:3]1([C:4]([C:5]([C@:6]([C@@:8]([C:10]1([H:21])[H:22])([H:9])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[N:14]([H:29])[H:30])([H:7])[O-:2])([H:19])[H:20])([H:17])[H:18])[H:16].[H:31][Al:1]([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > p_Al C1CC[C@@H]([C@H](C1)CCCN)[O-:10].[AlH3:20]>>C1CC[C@@H]([C@H](C1)CCCN)[O:10][AlH3-:20] 10=20
n_O > σ^*_C-C C1[CH2:21][CH2:20][C@@H]([C@H](C1)CCCN)[O-:10].[AlH3]>>[CH2-:21]CC[C@H](CCCN)[C@@H]1[CH2:20][O:10]1.[AlH3] 10=20;20,21=21
7528

---

[H:15][C:3]1([C:4]([C:5]([C@:6]([C@@:8]([C:10]1([H:21])[H:22])([H:9])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[N:14]([H:29])[H:30])([H:7])[O-:2])([H:19])[H:20])([H:17])[H:18])[H:16].[H:31][Al:1]([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > p_Al C1CC[C@@H]([C@H](C1)CCCN)[O-:10].[AlH3:20]>>C1CC[C@@H]([C@H](C1)CCCN)[O:10][AlH3-:20] 10=20
n_O > σ^*_C-C C1CC[C@@H]([C@H](C1)[CH2:20][CH2:21]CN)[O-:10].[AlH3]>>[CH2-:21]CN.C1CC[C@H]2[C@H](C1)[CH2:20][O:10]2.[AlH3] 10=20;20,21=21
7528

---

[H:15][C:3]1([C:4]([C:5]([C@:6]([C@@:8]([C:10]1([H:21])[H:22])([H:9])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[N:14]([H:29])[H:30])([H:7])[O-:2])([H:19])[H:20])([H:17])[H:18])[H:16].[H:31][Al:1]([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '29\tsigma\t14\t2')
n_O > p_Al C1CC[C@@H]([C@H](C1)CCCN)[O-:10].[AlH3:20]>>C1CC[C@@H]([C@H](C1)CCCN)[O:10][AlH3-:20] 10=20
n_O > σ^*_H-N [H:20][NH:21]CCC[C@H]1CCCC[C@@H]1[O-:10].[AlH3]>>[H:20][O:10][C@H]1CCCC[C@@H]1CCC[NH-:21].[AlH3] 10=20;20,21=21
7528

---

[H:15][C:3]1([C:4]([C:5]([C@:6]([C@@:8]([C:10]1([H:21])[H:22])([H:9])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[N:14]([H:29])[H:30])([H:7])[O-:2])([H:19])[H:20])([H:17])[H:18])[H:16].[H:31][Al:1]([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('10\tsigma\t3\t2', '1\tp\tNone\t0')
n_O > p_Al C1CC[C@@H]([C@H](C1)CCCN)[O-:10].[AlH3:20]>>C1CC[C@@H]([C@H](C1)CCCN)[O:10][AlH3-:20] 10=20
σ_C-C > p_Al [CH2:11]1CC[C@@H]([C@H]([CH2:10]1)CCCN)[O-].[AlH3:20]>>[CH2+:11]CC[C@@H]([C@@H](CCCN)[CH2:10][AlH3-:20])[O-] 10,11=10,20
7528

---

[H:15][C:3]1([C:4]([C:5]([C@:6]([C@@:8]([C:10]1([H:21])[H:22])([H:9])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[C:13]([H:27])([H:28])[N:14]([H:29])[H:30])([H:7])[O-:2])([H:19])[H:20])([H:17])[H:18])[H:16].[H:31][Al:1]([H:32])[H:33]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('11\tsigma\t23\t2', '1\tp\tNone\t0')
n_O > p_Al C1CC[C@@H]([C@H](C1)CCCN)[O-:10].[AlH3:20]>>C1CC[C@@H]([C@H](C1)CCCN)[O:10][AlH3-:20] 10=20
σ_C-H > p_Al [H:11][CH:10](CCN)[C@H]1CCCC[C@@H]1[O-].[AlH3:20]>>[H+:11].C1CC[C@@H]([C@H](C1)[CH:10](CCN)[AlH3-:20])[O-] 10,11=10,20
7528

---

[H:19][C:4]1([C:6]([C:7]([C@:8]([C@@:10]([C:12]1([H:25])[H:26])([H:11])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[N:16]([H:33])[H:34])([H:9])[O:3][Al-:2]([H:35])([H:36])[H:37])([H:23])[H:24])([H:21])[H:22])[H:20].[H:1][O+:5]([H:17])[H:18]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '8\tsigma\t9\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C1CC[C@@H]([C@H](C1)CCCN)[O:10][AlH3-:11]>>[H:20][O:10][C@H]1CCCC[C@@H]1CCCN.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_C-H [H:21][C@@:20]1(CCCC[C@@H]1CCCN)[O:10][AlH3-:11].[OH3+]>>[H-:21].C1CC[C@:20](=[O:10])[C@H](C1)CCCN.[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7531

---

[H:19][C:4]1([C:6]([C:7]([C@:8]([C@@:10]([C:12]1([H:25])[H:26])([H:11])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[N:16]([H:33])[H:34])([H:9])[O:3][Al-:2]([H:35])([H:36])[H:37])([H:23])[H:24])([H:21])[H:22])[H:20].[H:1][O+:5]([H:17])[H:18]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10\tsigma\t12\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C1CC[C@@H]([C@H](C1)CCCN)[O:10][AlH3-:11]>>[H:20][O:10][C@H]1CCCC[C@@H]1CCCN.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_C-C C1CC[C@@H]([C@H:20]([CH2:21]1)CCCN)[O:10][AlH3-:11].[OH3+]>>[CH2-:21]CCC[C@H]1[C@@H:20]([O:10]1)CCCN.[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7531

---

[H:19][C:4]1([C:6]([C:7]([C@:8]([C@@:10]([C:12]1([H:25])[H:26])([H:11])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[N:16]([H:33])[H:34])([H:9])[O:3][Al-:2]([H:35])([H:36])[H:37])([H:23])[H:24])([H:21])[H:22])[H:20].[H:1][O+:5]([H:17])[H:18]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('8\tsigma\t10\t2', '1\tsigma\t5\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C1CC[C@@H]([C@H](C1)CCCN)[O:10][AlH3-:11]>>[H:20][O:10][C@H]1CCCC[C@@H]1CCCN.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C1CC[C@@H:10]([C@H:11](C1)CCCN)O[AlH3-]>>[H][C@@:10]([H:20])(CCCC[C@@H+:11]CCCN)O[AlH3-].[OH2:21] 10,11=10,20;20,21=21
7531

---

[H:19][C:4]1([C:6]([C:7]([C@:8]([C@@:10]([C:12]1([H:25])[H:26])([H:11])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[N:16]([H:33])[H:34])([H:9])[O:3][Al-:2]([H:35])([H:36])[H:37])([H:23])[H:24])([H:21])[H:22])[H:20].[H:1][O+:5]([H:17])[H:18]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('13\tsigma\t10\t2', '1\tsigma\t5\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C1CC[C@@H]([C@H](C1)CCCN)[O:10][AlH3-:11]>>[H:20][O:10][C@H]1CCCC[C@@H]1CCCN.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C1CC[C@@H]([C@H:11](C1)[CH2:10]CCN)O[AlH3-]>>[H:20][CH2:10]CCN.C1CC[C@@H]([C@@H+:11]C1)O[AlH3-].[OH2:21] 10,11=10,20;20,21=21
7531

---

[H:19][C:4]1([C:6]([C:7]([C@:8]([C@@:10]([C:12]1([H:25])[H:26])([H:11])[C:13]([H:27])([H:28])[C:14]([H:29])([H:30])[C:15]([H:31])([H:32])[N:16]([H:33])[H:34])([H:9])[O:3][Al-:2]([H:35])([H:36])[H:37])([H:23])[H:24])([H:21])[H:22])[H:20].[H:1][O+:5]([H:17])[H:18]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('15\tsigma\t16\t2', '1\tsigma\t5\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C1CC[C@@H]([C@H](C1)CCCN)[O:10][AlH3-:11]>>[H:20][O:10][C@H]1CCCC[C@@H]1CCCN.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_C-N > σ^*_H-O [H:20][OH2+:21].C1CC[C@@H]([C@H](C1)CC[CH2:10][NH2:11])O[AlH3-]>>[H:20][CH2:10]CC[C@H]1CCCC[C@@H]1O[AlH3-].[NH2+:11].[OH2:21] 10,11=10,20;20,21=21
7531

---

[H:10][C:7]([H:11])([C:6]#[C-:4])[O:3][Al-:2]([H:12])([H:13])[H:14].[H:1][O+:5]([H:8])[H:9]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t7\t2', '1\tsigma\t5\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].[C-]#CC[O:10][AlH3-:11]>>[H:20][O:10]CC#[C-].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].[C-]#C[CH2:11][O:10][AlH3-]>>[H:20][O:10][AlH3-].[CH2+:11]C#[C-].[OH2:21] 10,11=10,20;20,21=21
7540

---

[H:10][C:7]([H:11])([C:6]#[C-:4])[O:3][Al-:2]([H:12])([H:13])[H:14].[H:1][O+:5]([H:8])[H:9]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('2\tsigma\t3\t2', '1\tsigma\t5\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].[C-]#CC[O:10][AlH3-:11]>>[H:20][O:10]CC#[C-].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_Al-O > σ^*_H-O [H:20][OH2+:21].[C-]#CC[O:11][AlH3-:10]>>[H:20][AlH3-:10].[C-]#CC[O+:11].[OH2:21] 10,11=10,20;20,21=21
7540

---

[H:10010][C:10007]([H:10011])([C:10006]#[C-:10004])[O:10003][Al-:10002]([H:10012])([H:10013])[H:10014].[H:10][C:7]([H:11])([C:6]#[C-:4])[O:3][Al-:2]([H:12])([H:13])[H:14].[H:1][O+:5]([H:8])[H:9]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10003\tsigma\t10007\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].[C-]#CCO[AlH3-].[C-]#CC[O:10][AlH3-:11]>>[H:20][O:10]CC#[C-].[C-]#CCO[AlH3-].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_O-C [C-]#C[CH2:21][O:20][AlH3-].[C-]#CC[O:10][AlH3-:11].[OH3+]>>[CH2-:21]C#[C-].[C-]#CC[O:10][O:20][AlH3-].[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7541

---

[H:10][C:4]([H:11])([C:3]#[C-:2])[O:6][Al-:7]([H:12])([H:13])[H:14].[H:1][O+:5]([H:8])[H:9]
('2\tsp\tNone\t2', '1\tsigma\t5\t2') ('4\tsigma\t3\t2', '1\tsigma\t5\t2')
n_C > σ^*_H-O [H:20][OH2+:21].[C-:10]#CCO[AlH3-]>>[H:20][C:10]#CCO[AlH3-].[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[C-]#[C:11][CH2:10]O[AlH3-]>>[H:20][CH2:10]O[AlH3-].[C-]#[C+:11].[OH2:21] 10,11=10,20;20,21=21
7543

---

[H:9][C:4]([H:10])([C:3]#[C-:2])[O:6][H:11].[H:1][O+:5]([H:7])[H:8]
('2\tsp\tNone\t2', '1\tsigma\t5\t2') ('2\tsp\tNone\t2', '11\tsigma\t6\t2; 4\tsigma\t3\t2')
n_C > σ^*_H-O [H:20][OH2+:21].[C-:10]#CCO>>[H:20][C:10]#CCO.[OH2:21] 10=20;20,21=21
n_C > σ^*_H-O > σ^*_C-C [H:20][O:21][CH2:22][C:23]#[C-:10].[OH3+]>>[H:20][C:10]#[C-:23].[CH2:22]=[O:21].[OH3+] 10=20;20,21=21,22;22,23=23
7546

---

[H:9][C:4]([H:10])([C:3]#[C-:2])[O:6][H:11].[H:1][O+:5]([H:7])[H:8]
('2\tsp\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t4\t2', '1\tsigma\t5\t2')
n_C > σ^*_H-O [H:20][OH2+:21].[C-:10]#CCO>>[H:20][C:10]#CCO.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[C-]#[C:10][CH2:11]O>>[H:20][C:10]#[C-].[CH2+:11]O.[OH2:21] 10,11=10,20;20,21=21
7546

---

[H:9][C:4]([H:10])([C:3]#[C-:2])[O:6][H:11].[H:1][O+:5]([H:7])[H:8]
('2\tsp\tNone\t2', '1\tsigma\t5\t2') ('11\tsigma\t6\t2', '1\tsigma\t5\t2')
n_C > σ^*_H-O [H:20][OH2+:21].[C-:10]#CCO>>[H:20][C:10]#CCO.[OH2:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:20][OH2+:21].[H:10][O:11]CC#[C-]>>[H:10][H:20].[C-]#CC[O+:11].[OH2:21] 10,11=10,20;20,21=21
7546

---

[H:10009][C:10004]([H:10010])([C:10003]#[C-:10002])[O:10006][H:10011].[H:9][C:4]([H:10])([C:3]#[C-:2])[O:6][H:11].[H:1][O+:5]([H:7])[H:8]
('2\tsp\tNone\t2', '1\tsigma\t5\t2') ('2\tsp\tNone\t2', '10002\tpi\t10003\t2')
n_C > σ^*_H-O [H:20][OH2+:21].[C-]#CCO.[C-:10]#CCO>>[H:20][C:10]#CCO.[C-]#CCO.[OH2:21] 10=20;20,21=21
n_C > π^*_C#C [C-:20]#[C:21]CO.[C-:10]#CCO.[OH3+]>>C([C-:21]=[C-:20][C:10]#CCO)O.[OH3+] 10=20;20,21=21
7547

---

[H:10010][C:10004]#[C:10006][C:10007]([H:10011])([H:10012])[O:10003][Al-:10002]([H:10013])([H:10014])[H:10015].[H:10][C:4]#[C:6][C:7]([H:11])([H:12])[O:3][Al-:2]([H:13])([H:14])[H:15].[H:1][O+:5]([H:8])[H:9]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10003\tsigma\t10002\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C#CCO[AlH3-].C#CC[O:10][AlH3-:11]>>[H:20][O:10]CC#C.C#CCO[AlH3-].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_O-Al C#CC[O:20][AlH3-:21].C#CC[O:10][AlH3-:11].[OH3+]>>C#CC[O:20][O:10]CC#C.[OH3+].[AlH3-2:21].[AlH3:11] 10,11=10,20;20,21=21
7550

---

[H:10]/[C:5](=[C:6](/[H:13])\[C:7]([H:14])([H:15])[O-:8])/[C:1](=[O:2])[O:3][H:4].[H:12][Al-:11]([H:16])([H:17])[H:18].[Na+:9]
('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t11\t2', '13\tsigma\t6\t2; 5\tsigma\t10\t2')
σ_H-Al > σ^*_H-O > π^*_C=O [H:20][O:21][C:22](=[O:23])/C=C/C[O-].[H:10][AlH3-:11].[Na+]>>[H:20][H:10].C(/C=C/[C:22](=[O:21])[O-:23])[O-].[Na+].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
σ_H-Al > σ^*_H-C > σ^*_C-H [H:20]/[C:21](=[C:22](/[H:23])\C(=O)O)/C[O-].[H:10][AlH3-:11].[Na+]>>[H-:23].[H:20][H:10].C([C:21]#[C:22]C(=O)O)[O-].[Na+].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7552

---

[H:10]/[C:5](=[C:6](/[H:13])\[C:7]([H:14])([H:15])[O-:8])/[C:1](=[O:2])[O:3][H:4].[H:12][Al-:11]([H:16])([H:17])[H:18].[Na+:9]
('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t11\t2', '14\tsigma\t7\t2; 6\tpi\t5\t2')
σ_H-Al > σ^*_H-O > π^*_C=O [H:20][O:21][C:22](=[O:23])/C=C/C[O-].[H:10][AlH3-:11].[Na+]>>[H:20][H:10].C(/C=C/[C:22](=[O:21])[O-:23])[O-].[Na+].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
σ_H-Al > σ^*_H-C > π^*_C=C [H:20][CH:21](/[CH:22]=[CH:23]/C(=O)O)[O-].[H:10][AlH3-:11].[Na+]>>[H:20][H:10].[CH-:23]([CH:22]=[CH:21][O-])C(=O)O.[Na+].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7552

---

[H:10]/[C:5](=[C:6](/[H:13])\[C:7]([H:14])([H:15])[O-:8])/[C:1](=[O:2])[O:3][H:4].[H:12][Al-:11]([H:16])([H:17])[H:18].[Na+:9]
('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t11\t2', '9\ts\tNone\t0')
σ_H-Al > σ^*_H-O > π^*_C=O [H:20][O:21][C:22](=[O:23])/C=C/C[O-].[H:10][AlH3-:11].[Na+]>>[H:20][H:10].C(/C=C/[C:22](=[O:21])[O-:23])[O-].[Na+].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
σ_H-Al > p_Na [H:10][AlH3-:11].C(/C=C/C(=O)O)[O-].[Na+:20]>>[H:10][Na:20].C(/C=C/C(=O)O)[O-].[AlH3:11] 10,11=10,20
7552

---

[H:10]/[C:5](=[C:6](/[H:13])\[C:7]([H:14])([H:15])[O-:8])/[C:1](=[O:2])[O:3][H:4].[H:12][Al-:11]([H:16])([H:17])[H:18].[Na+:9]
('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2; 7\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
σ_H-Al > σ^*_H-O > π^*_C=O [H:20][O:21][C:22](=[O:23])/C=C/C[O-].[H:10][AlH3-:11].[Na+]>>[H:20][H:10].C(/C=C/[C:22](=[O:21])[O-:23])[O-].[Na+].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
σ_C-O > π_C=C > σ^*_H-O > π^*_C=O [H:20][O:21][C:22](=[O:23])/[CH:10]=[CH:11]/[CH2:12][O-:13].[Na+].[AlH4-]>>[H:20][CH:10]([CH:11]=[CH2:12])[C:22](=[O:21])[O-:23].[O:13].[Na+].[AlH4-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
7552

---

[H:10]/[C:5](=[C:6](/[H:13])\[C:7]([H:14])([H:15])[O-:8])/[C:1](=[O:2])[O:3][H:4].[H:12][Al-:11]([H:16])([H:17])[H:18].[Na+:9]
('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tpi\t6\t2; 7\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
σ_H-Al > σ^*_H-O > π^*_C=O [H:20][O:21][C:22](=[O:23])/C=C/C[O-].[H:10][AlH3-:11].[Na+]>>[H:20][H:10].C(/C=C/[C:22](=[O:21])[O-:23])[O-].[Na+].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
σ_C-H > π_C=C > σ^*_H-O > π^*_C=O [H:13][CH:12](/[CH:11]=[CH:10]/[C:22](=[O:23])[O:21][H:20])[O-].[Na+].[AlH4-]>>[H+:13].[H:20][CH:10]([CH:11]=[CH:12][O-])[C:22](=[O:21])[O-:23].[Na+].[AlH4-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
7552

---

[H:10]/[C:4](=[C:5](/[H:13])\[C:6]([H:14])([H:15])[O-:7])/[C:1](=[O:2])[O:3][Al-:11]([H:12])([H:8])[H:9]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '3\tsigma\t1\t2')
σ_H-Al > π^*_C=O [H:10][AlH2-:11]O[C:20](=[O:21])/C=C/C[O-]>>[H:10][C:20](/C=C/C[O-])([O-:21])O[AlH2:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_O-C [H:10][AlH2-:11][O:20][C:21](=O)/C=C/C[O-]>>[H:10][O:20][AlH2:11].C(/C=C/[C-:21]=O)[O-] 10,11=10,20;20,21=21
7555

---

[H:10]/[C:4](=[C:5](/[H:13])\[C:6]([H:14])([H:15])[O-:7])/[C:1](=[O:2])[O:3][Al-:11]([H:12])([H:8])[H:9]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '5\tpi\t4\t2; 1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH2-:11]O[C:20](=[O:21])/C=C/C[O-]>>[H:10][C:20](/C=C/C[O-])([O-:21])O[AlH2:11] 10,11=10,20;20,21=21
σ_H-Al > π^*_C=C > π^*_C=O [H:10][AlH2-:11]O[C:22](=[O:23])/[CH:21]=[CH:20]/C[O-]>>[H:10][CH:20](C[O-])[CH:21]=[C:22]([O-:23])O[AlH2:11] 10,11=10,20;20,21=21,22;22,23=23
7555

---

[H:10]/[C:4](=[C:5](/[H:13])\[C:6]([H:14])([H:15])[O-:7])/[C:1](=[O:2])[O:3][Al-:11]([H:12])([H:8])[H:9]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('11\tsigma\t3\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH2-:11]O[C:20](=[O:21])/C=C/C[O-]>>[H:10][C:20](/C=C/C[O-])([O-:21])O[AlH2:11] 10,11=10,20;20,21=21
σ_Al-O > π^*_C=O C(/C=C/[C:20](=[O:21])[O:11][AlH3-:10])[O-]>>C(/C=C/[C:20]([O-:21])([O+:11])[AlH3-:10])[O-] 10,11=10,20;20,21=21
7555

---

[H:10]/[C:4](=[C:5](/[H:13])\[C:6]([H:14])([H:15])[O-:7])/[C:1](=[O:2])[O:3][Al-:11]([H:12])([H:8])[H:9]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('4\tpi\t5\t2; 6\tsigma\t14\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH2-:11]O[C:20](=[O:21])/C=C/C[O-]>>[H:10][C:20](/C=C/C[O-])([O-:21])O[AlH2:11] 10,11=10,20;20,21=21
σ_C-H > π_C=C > π^*_C=O [H:13][CH:12](/[CH:11]=[CH:10]/[C:20](=[O:21])O[AlH3-])[O-]>>[H+:13].[CH:11](=[CH:12][O-])[CH:10]=[C:20]([O-:21])O[AlH3-] 10,11=10,20;12,13=11,12;20,21=21
7555

---

[H:10010]/[C:10004](=[C:10005](/[H:10013])\[C:10006]([H:10014])([H:10015])[O-:10007])/[C:10001](=[O:10002])[O:10003][Al-:10011]([H:10012])([H:10008])[H:10009].[H:10]/[C:4](=[C:5](/[H:13])\[C:6]([H:14])([H:15])[O-:7])/[C:1](=[O:2])[O:3][Al-:11]([H:12])([H:8])[H:9]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10005\tpi\t10004\t2; 10001\tpi\t10002\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH2-:11]O[C:20](=[O:21])/C=C/C[O-].C(/C=C/C(=O)O[AlH3-])[O-]>>[H:10][C:20](/C=C/C[O-])([O-:21])O[AlH2:11].C(/C=C/C(=O)O[AlH3-])[O-] 10,11=10,20;20,21=21
π_C=O > π_C=C > π^*_C=O C(/[CH:10]=[CH:11]/[C:12](=[O:13])O[AlH3-])[O-].C(/C=C/[C:20](=[O:21])O[AlH3-])[O-]>>C(/C=C/[C:20]([CH:10](C[O-])[CH:11]=[C:12]([O+:13])O[AlH3-])([O-:21])O[AlH3-])[O-] 10,11=10,20;12,13=11,12;20,21=21
7557

---

[H:12]/[C:5](=[C:6](/[H:13])\[C@:1]([H:7])([O-:2])[O:3][Al:8]([H:14])[H:15])/[C:4]([H:10])([H:11])[O-:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tpi\t5\t2; 4\tsigma\t9\t2')
n_O > σ^*_C-O C(/C=C/[C@H:20]([O-:10])[O:21][AlH2])[O-]>>C(/C=C/[C@@H:20]=[O:10])[O-].[O-:21][AlH2] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-O [CH2:22](/[CH:21]=[CH:20]/[C@H]([O-:10])O[AlH2])[O-:23]>>[CH2:22]=[CH:21][CH:20]1[C@H]([O:10]1)O[AlH2].[O-2:23] 10=20;20,21=21,22;22,23=23
7558

---

[H:12]/[C:5](=[C:6](/[H:13])\[C@:1]([H:7])([O-:2])[O:3][Al:8]([H:14])[H:15])/[C:4]([H:10])([H:11])[O-:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t1\t2; 6\tpi\t5\t2')
n_O > σ^*_C-O C(/C=C/[C@H:20]([O-:10])[O:21][AlH2])[O-]>>C(/C=C/[C@@H:20]=[O:10])[O-].[O-:21][AlH2] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=C [H:20][C@@:21](/[CH:22]=[CH:23]/C[O-])([O-:10])O[AlH2]>>[H:20][O:10][C@@:21](=[CH:22][CH-:23]C[O-])O[AlH2] 10=20;20,21=21,22;22,23=23
7558

---

[H:12]/[C:5](=[C:6](/[H:13])\[C@:1]([H:7])([O-:2])[O:3][Al:8]([H:14])[H:15])/[C:4]([H:10])([H:11])[O-:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C(/C=C/[C@H:20]([O-:10])[O:21][AlH2])[O-]>>C(/C=C/[C@@H:20]=[O:10])[O-].[O-:21][AlH2] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](/C=C/[C@H:20]([O-])[O:21][AlH2])[O-]>>[H+:11].C1=C[C@H:20]([CH:10]1[O-])[O-].[O-:21][AlH2] 10,11=10,20;20,21=21
7558

---

[H:15]/[C:5](=[C:4](/[H:14])\[C:3]([H:10])([H:13])[O-:6])/[C:1](=[O:2])[H:16].[H:12][Al-:11]([H:7])([H:8])[H:9]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '4\tsigma\t3\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C(/C=C/[CH:20]=[O:21])[O-]>>[H:10][CH:20](/C=C/C[O-])[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-C [H:10][AlH3-:11].[CH2:21](/[CH:20]=C/C=O)[O-]>>[H]/[C:20](=C/C=O)/[H:10].[CH2-:21][O-].[AlH3:11] 10,11=10,20;20,21=21
7561

---

[H:10015]/[C:10005](=[C:10004](/[H:10014])\[C:10003]([H:10010])([H:10013])[O-:10006])/[C:10001](=[O:10002])[H:10016].[H:15]/[C:5](=[C:4](/[H:14])\[C:3]([H:10])([H:13])[O-:6])/[C:1](=[O:2])[H:16].[H:12][Al-:11]([H:7])([H:8])[H:9]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10004\tpi\t10005\t2; 10001\tpi\t10002\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].C(/C=C/C=O)[O-].C(/C=C/[CH:20]=[O:21])[O-]>>[H:10][CH:20](/C=C/C[O-])[O-:21].C(/C=C/C=O)[O-].[AlH3:11] 10,11=10,20;20,21=21
π_C=O > π_C=C > π^*_C=O C(/[CH:10]=[CH:11]/[CH:12]=[O:13])[O-].C(/C=C/[CH:20]=[O:21])[O-].[AlH4-]>>C(/C=C/[CH:20]([CH:10](C[O-])[CH:11]=[CH:12][O+:13])[O-:21])[O-].[AlH4-] 10,11=10,20;12,13=11,12;20,21=21
7563

---

[H:10]/[C:4](=[C:5](/[H:11])\[C:6]([H:12])([H:13])[O-:2])/[C:3]([H:8])([H:9])[O-:7].[H:14][Al:1]([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '3\tsigma\t7\t2')
n_O > p_Al C(/C=C/C[O-])[O-:10].[AlH3:20]>>C(/C=C/C[O:10][AlH3-:20])[O-] 10=20
n_O > σ^*_C-O C(/C=C/[CH2:20][O-:21])[O-:10].[AlH3]>>C1C=C[CH2:20][O:10]1.[O-2:21].[AlH3] 10=20;20,21=21
7564

---

[H:10]/[C:4](=[C:5](/[H:11])\[C:6]([H:12])([H:13])[O-:2])/[C:3]([H:8])([H:9])[O-:7].[H:14][Al:1]([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '5\tsigma\t11\t2')
n_O > p_Al C(/C=C/C[O-])[O-:10].[AlH3:20]>>C(/C=C/C[O:10][AlH3-:20])[O-] 10=20
n_O > σ^*_C-H [H:21]/[C:20](=C\C[O-])/C[O-:10].[AlH3]>>[H-:21].C1/[C:20](=C/C[O-])/[O:10]1.[AlH3] 10=20;20,21=21
7564

---

[H:10]/[C:4](=[C:5](/[H:11])\[C:6]([H:12])([H:13])[O-:2])/[C:3]([H:8])([H:9])[O-:7].[H:14][Al:1]([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '12\tsigma\t6\t2')
n_O > p_Al C(/C=C/C[O-])[O-:10].[AlH3:20]>>C(/C=C/C[O:10][AlH3-:20])[O-] 10=20
n_O > σ^*_H-C [H:20][CH:21](/C=C/C[O-])[O-:10].[AlH3]>>[H:20][O:10][CH-:21]/C=C/C[O-].[AlH3] 10=20;20,21=21
7564

---

[H:10]/[C:4](=[C:5](/[H:11])\[C:6]([H:12])([H:13])[O-:2])/[C:3]([H:8])([H:9])[O-:7].[H:14][Al:1]([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('3\tsigma\t4\t2', '1\tp\tNone\t0')
n_O > p_Al C(/C=C/C[O-])[O-:10].[AlH3:20]>>C(/C=C/C[O:10][AlH3-:20])[O-] 10=20
σ_C-C > p_Al C(/C=[CH:11]/[CH2:10][O-])[O-].[AlH3:20]>>[H]/[C+:11]=C/C[O-].[CH2:10]([O-])[AlH3-:20] 10,11=10,20
7564

---

[H:11]/[C:4](=[C:5](/[H:12])\[C:6]([H:13])([H:14])[O:7][Al-:8]([H:15])([H:16])[H:17])/[C:3]([H:9])([H:10])[O-:2].[H:18][Al:1]([H:19])[H:20]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '5\tpi\t4\t2; 3\tsigma\t9\t2')
n_O > p_Al C(/C=C/CO[AlH3-])[O-:10].[AlH3:20]>>C(/C=C/C[O:10][AlH3-:20])O[AlH3-] 10=20
n_O > π^*_C=C > σ^*_C-H [H:23][CH:22](/[CH:21]=[CH:20]/CO[AlH3-])[O-:10].[AlH3]>>[H-:23].[CH:21]1=[CH:22][O:10][CH:20]1CO[AlH3-].[AlH3] 10=20;20,21=21,22;22,23=23
7567

---

[H:11]/[C:4](=[C:5](/[H:12])\[C:6]([H:13])([H:14])[O:7][Al-:8]([H:15])([H:16])[H:17])/[C:3]([H:9])([H:10])[O-:2].[H:18][Al:1]([H:19])[H:20]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '5\tsigma\t12\t2')
n_O > p_Al C(/C=C/CO[AlH3-])[O-:10].[AlH3:20]>>C(/C=C/C[O:10][AlH3-:20])O[AlH3-] 10=20
n_O > σ^*_C-H [H:21]/[C:20](=C\C[O-:10])/CO[AlH3-].[AlH3]>>[H-:21].C1C=[C:20]([O:10]1)CO[AlH3-].[AlH3] 10=20;20,21=21
7567

---

[H:11]/[C:4](=[C:5](/[H:12])\[C:6]([H:13])([H:14])[O:7][Al-:8]([H:15])([H:16])[H:17])/[C:3]([H:9])([H:10])[O-:2].[H:18][Al:1]([H:19])[H:20]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '18\tsigma\t1\t2')
n_O > p_Al C(/C=C/CO[AlH3-])[O-:10].[AlH3:20]>>C(/C=C/C[O:10][AlH3-:20])O[AlH3-] 10=20
n_O > σ^*_H-Al [H:20][AlH2:21].C(/C=C/CO[AlH3-])[O-:10]>>[H:20][O:10]C/C=C/CO[AlH3-].[AlH2-:21] 10=20;20,21=21
7567

---

[H:11]/[C:4](=[C:5](/[H:12])\[C:6]([H:13])([H:14])[O:7][Al-:8]([H:15])([H:16])[H:17])/[C:3]([H:9])([H:10])[O-:2].[H:18][Al:1]([H:19])[H:20]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('7\tsigma\t6\t2', '1\tp\tNone\t0')
n_O > p_Al C(/C=C/CO[AlH3-])[O-:10].[AlH3:20]>>C(/C=C/C[O:10][AlH3-:20])O[AlH3-] 10=20
σ_O-C > p_Al C(/C=C/[CH2:11][O:10][AlH3-])[O-].[AlH3:20]>>[CH2+:11]/C=C/C[O-].[O:10]([AlH3-])[AlH3-:20] 10,11=10,20
7567

---

[H:15]/[C:6](=[C:7](/[H:16])\[C:8]([H:17])([H:18])[O:3][Al-:2]([H:19])([H:20])[H:21])/[C:4]([H:13])([H:14])[O:9][Al-:10]([H:22])([H:23])[H:24].[H:1][O+:5]([H:11])[H:12]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '4\tsigma\t6\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C(/C=C/CO[AlH3-])[O:10][AlH3-:11]>>[H:20][O:10]C/C=C/CO[AlH3-].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_C-C C(/C=[CH:21]/[CH2:20]O[AlH3-])[O:10][AlH3-:11].[OH3+]>>[H]/[C-:21]=C/C[O:10][CH2:20]O[AlH3-].[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7570

---

[H:15]/[C:6](=[C:7](/[H:16])\[C:8]([H:17])([H:18])[O:3][Al-:2]([H:19])([H:20])[H:21])/[C:4]([H:13])([H:14])[O:9][Al-:10]([H:22])([H:23])[H:24].[H:1][O+:5]([H:11])[H:12]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '6\tpi\t7\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C(/C=C/CO[AlH3-])[O:10][AlH3-:11]>>[H:20][O:10]C/C=C/CO[AlH3-].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > π^*_C=C C(/[CH:21]=[CH:20]/CO[AlH3-])[O:10][AlH3-:11].[OH3+]>>C1[CH-:21][CH:20]([O:10]1)CO[AlH3-].[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7570

---

[H:10015]/[C:10006](=[C:10007](/[H:10016])\[C:10008]([H:10017])([H:10018])[O:10003][Al-:10002]([H:10019])([H:10020])[H:10021])/[C:10004]([H:10013])([H:10014])[O:10009][Al-:10010]([H:10022])([H:10023])[H:10024].[H:15]/[C:6](=[C:7](/[H:16])\[C:8]([H:17])([H:18])[O:3][Al-:2]([H:19])([H:20])[H:21])/[C:4]([H:13])([H:14])[O:9][Al-:10]([H:22])([H:23])[H:24].[H:1][O+:5]([H:11])[H:12]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10002\tsigma\t10003\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C(/C=C/CO[AlH3-])O[AlH3-].C(/C=C/CO[AlH3-])[O:10][AlH3-:11]>>[H:20][O:10]C/C=C/CO[AlH3-].C(/C=C/CO[AlH3-])O[AlH3-].[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_Al-O C(/C=C/CO[AlH3-])[O:21][AlH3-:20].C(/C=C/CO[AlH3-])[O:10][AlH3-:11].[OH3+]>>C(/C=C/CO[AlH3-])[O-:21].C(/C=C/CO[AlH3-])[O:10][AlH3-:20].[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7571

---

[H:14]/[C:6](=[C:7](/[H:15])\[C:8]([H:16])([H:17])[O:3][Al-:2]([H:18])([H:19])[H:20])/[C:4]([H:12])([H:13])[O:9][H:21].[H:1][O+:5]([H:10])[H:11]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '6\tsigma\t14\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C(/C=C/C[O:10][AlH3-:11])O>>[H:20][O:10]C/C=C/CO.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_C-H [H:21]/[C:20](=C\C[O:10][AlH3-:11])/CO.[OH3+]>>[H-:21].C1C=[C:20]([O:10]1)CO.[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7573

---

[H:14]/[C:6](=[C:7](/[H:15])\[C:8]([H:16])([H:17])[O:3][Al-:2]([H:18])([H:19])[H:20])/[C:4]([H:12])([H:13])[O:9][H:21].[H:1][O+:5]([H:10])[H:11]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '9\tsigma\t4\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C(/C=C/C[O:10][AlH3-:11])O>>[H:20][O:10]C/C=C/CO.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_O-C [CH2:21](/C=C/C[O:10][AlH3-:11])[OH:20].[OH3+]>>[CH2-:21]/C=C/C[O:10][OH:20].[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7573

---

[H:14]/[C:6](=[C:7](/[H:15])\[C:8]([H:16])([H:17])[O:3][Al-:2]([H:18])([H:19])[H:20])/[C:4]([H:12])([H:13])[O:9][H:21].[H:1][O+:5]([H:10])[H:11]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('7\tpi\t6\t2; 4\tsigma\t9\t2', '1\tsigma\t5\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].C(/C=C/C[O:10][AlH3-:11])O>>[H:20][O:10]C/C=C/CO.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_C-O > π_C=C > σ^*_H-O [H:20][OH2+:21].[CH2:12](/[CH:11]=[CH:10]/CO[AlH3-])[OH:13]>>[H:20][CH:10](CO[AlH3-])[CH:11]=[CH2:12].[OH2:21].[OH+:13] 10,11=10,20;12,13=11,12;20,21=21
7573

---

[H:12]/[C:5](=[C:6](/[H:13])\[C@@:1]([H:7])([O-:2])[O:3][Al:8]([H:14])[H:15])/[C:4]([H:10])([H:11])[O-:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C(/C=C/[C@@H:20]([O-:10])[O:21][AlH2])[O-]>>C(/C=C/[C@H:20]=[O:10])[O-].[O-:21][AlH2] 10=20;20,21=21
σ_O-C > σ^*_C-O [CH2:11](/C=C/[C@@H:20]([O-])[O:21][AlH2])[O-:10]>>[CH2+:11]/C=C/[C@H:20]([O-])[O-:10].[O-:21][AlH2] 10,11=10,20;20,21=21
7576

---

[H:12]/[C:5](=[C:6](/[H:13])\[C@@:1]([H:7])([O-:2])[O:3][Al:8]([H:14])[H:15])/[C:4]([H:10])([H:11])[O-:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C(/C=C/[C@@H:20]([O-:10])[O:21][AlH2])[O-]>>C(/C=C/[C@H:20]=[O:10])[O-].[O-:21][AlH2] 10=20;20,21=21
n_O > σ^*_C-O C(/C=C/[C@@H:20]([O-])[O:21][AlH2])[O-:10]>>C1C=C[C@@H:20]([O:10]1)[O-].[O-:21][AlH2] 10=20;20,21=21
7576

---

[H:16][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:19])[C:1](=[O:2])[H:20])[Mg:9][Br:10])[H:18])[H:17].[H:12][Al-:11]([H:13])([H:14])[H:15]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '17\tsigma\t4\t2; 5\tsigma\t6\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].c1ccc(c(c1)[CH:20]=[O:21])[Mg]Br>>[H:10][CH:20](c1ccccc1[Mg]Br)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > σ^*_C-C [H:20][c:21]1ccc([c:23]([cH:22]1)[Mg]Br)C=O.[H:10][AlH3-:11]>>[H:20][H:10].[cH:22]=[c:21]c=cc(=[c-:23][Mg]Br)C=O.[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7579

---

[H:16][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:19])[C:1](=[O:2])[H:20])[Mg:9][Br:10])[H:18])[H:17].[H:12][Al-:11]([H:13])([H:14])[H:15]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '7\tsigma\t1\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].c1ccc(c(c1)[CH:20]=[O:21])[Mg]Br>>[H:10][CH:20](c1ccccc1[Mg]Br)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-C [H:10][AlH3-:11].c1ccc([c:20](c1)[CH:21]=O)[Mg]Br>>[H:10][c:20]1ccccc1[Mg]Br.[CH-:21]=O.[AlH3:11] 10,11=10,20;20,21=21
7579

---

[H:16][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:19])[C:1](=[O:2])[H:20])[Mg:9][Br:10])[H:18])[H:17].[H:12][Al-:11]([H:13])([H:14])[H:15]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '19\tsigma\t8\t2; 7\tsigma\t1\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].c1ccc(c(c1)[CH:20]=[O:21])[Mg]Br>>[H:10][CH:20](c1ccccc1[Mg]Br)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc([c:22]1[CH:23]=O)[Mg]Br.[H:10][AlH3-:11]>>[H:20][H:10].[CH-:23]=O.c1c[c:21][c:22]c(c1)[Mg]Br.[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7579

---

[H:16][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:19])[C:1](=[O:2])[H:20])[Mg:9][Br:10])[H:18])[H:17].[H:12][Al-:11]([H:13])([H:14])[H:15]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('6\tpi\t7\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].c1ccc(c(c1)[CH:20]=[O:21])[Mg]Br>>[H:10][CH:20](c1ccccc1[Mg]Br)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
π_C:C > π^*_C=O c1cc[c:10]([c:11](c1)[CH:20]=[O:21])[Mg]Br.[AlH4-]>>c1cc[c:10]2([c+:11](c1)[CH:20]2[O-:21])[Mg]Br.[AlH4-] 10,11=10,20;20,21=21
7579

---

[H:12][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:15])[C:9]([H:16])([H:17])[O-:2])[Mg:10][Br:11])[H:14])[H:13].[H:18][Al:1]([H:19])[H:20]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '5\tpi\t4\t2; 3\tsigma\t12\t2')
n_O > p_Al c1ccc(c(c1)C[O-:10])[Mg]Br.[AlH3:20]>>c1ccc(c(c1)C[O:10][AlH3-:20])[Mg]Br 10=20
n_O > π^*_C:C > σ^*_C-H [H:23][c:22]1[cH:21][cH:20]c(c(c1)C[O-:10])[Mg]Br.[AlH3]>>[H-:23].[cH:21]1[c:22]cc2c([cH:20]1[O:10]C2)[Mg]Br.[AlH3] 10=20;20,21=21,22;22,23=23
7582

---

[H:12][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:15])[C:9]([H:16])([H:17])[O-:2])[Mg:10][Br:11])[H:14])[H:13].[H:18][Al:1]([H:19])[H:20]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '8\tpi\t3\t2; 4\tpi\t5\t2')
n_O > p_Al c1ccc(c(c1)C[O-:10])[Mg]Br.[AlH3:20]>>c1ccc(c(c1)C[O:10][AlH3-:20])[Mg]Br 10=20
n_O > π^*_C:C > π^*_C:C [cH:21]1[cH:22][cH:23]c(c([cH:20]1)C[O-:10])[Mg]Br.[AlH3]>>[cH-:23]1[cH:22][cH:21][cH:20]2c(c1[Mg]Br)C[O:10]2.[AlH3] 10=20;20,21=21,22;22,23=23
7582

---

[H:12][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:15])[C:9]([H:16])([H:17])[O-:2])[Mg:10][Br:11])[H:14])[H:13].[H:18][Al:1]([H:19])[H:20]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '12\tsigma\t3\t2; 4\tpi\t5\t2')
n_O > p_Al c1ccc(c(c1)C[O-:10])[Mg]Br.[AlH3:20]>>c1ccc(c(c1)C[O:10][AlH3-:20])[Mg]Br 10=20
n_O > σ^*_H-C > π^*_C:C [H:20][c:21]1[cH:22][cH:23]c(c(c1)C[O-:10])[Mg]Br.[AlH3]>>[H:20][O:10]Cc1c[c:21][cH:22][cH-:23][c]1[Mg]Br.[AlH3] 10=20;20,21=21,22;22,23=23
7582

---

[H:12][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:15])[C:9]([H:16])([H:17])[O-:2])[Mg:10][Br:11])[H:14])[H:13].[H:18][Al:1]([H:19])[H:20]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '18\tsigma\t1\t2')
n_O > p_Al c1ccc(c(c1)C[O-:10])[Mg]Br.[AlH3:20]>>c1ccc(c(c1)C[O:10][AlH3-:20])[Mg]Br 10=20
n_O > σ^*_H-Al [H:20][AlH2:21].c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.[AlH2-:21] 10=20;20,21=21
7582

---

[H:12][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:15])[C:9]([H:16])([H:17])[O-:2])[Mg:10][Br:11])[H:14])[H:13].[H:18][Al:1]([H:19])[H:20]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('4\tsigma\t13\t2', '1\tp\tNone\t0')
n_O > p_Al c1ccc(c(c1)C[O-:10])[Mg]Br.[AlH3:20]>>c1ccc(c(c1)C[O:10][AlH3-:20])[Mg]Br 10=20
σ_C-H > p_Al [H:11][c:10]1ccc(c(c1)[Mg]Br)C[O-].[AlH3:20]>>[H+:11].c1cc(c(c[c:10]1[AlH3-:20])[Mg]Br)C[O-] 10,11=10,20
7582

---

[H:12][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:15])[C:9]([H:16])([H:17])[O-:2])[Mg:10][Br:11])[H:14])[H:13].[H:18][Al:1]([H:19])[H:20]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('8\tsigma\t15\t2', '1\tp\tNone\t0')
n_O > p_Al c1ccc(c(c1)C[O-:10])[Mg]Br.[AlH3:20]>>c1ccc(c(c1)C[O:10][AlH3-:20])[Mg]Br 10=20
σ_C-H > p_Al [H:11][c:10]1cccc(c1C[O-])[Mg]Br.[AlH3:20]>>[H+:11].c1cc(c([c:10](c1)[AlH3-:20])C[O-])[Mg]Br 10,11=10,20
7582

---

[H:16][C:4]1=[C:6]([C:7](=[C:3]([C:8](=[C:9]1[H:19])[C:10]([H:20])([H:21])[O:11][Al-:12]([H:22])([H:23])[H:24])[Mg:2][Br:13])[H:18])[H:17].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '19\tsigma\t9\t2; 8\tsigma\t10\t2')
σ_C-Mg > σ^*_H-O [H:20][OH2+:21].C1=CC=[C:10](C(=C1)CO[AlH3-])[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1CO[AlH3-].[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[C:22]([C:10](=CC=C1)[Mg:11]Br)[CH2:23]O[AlH3-].[OH3+]>>[H:20][C:10]1=CC=C[C:21]#[C:22]1.[CH2-:23]O[AlH3-].[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
7585

---

[H:16][C:4]1=[C:6]([C:7](=[C:3]([C:8](=[C:9]1[H:19])[C:10]([H:20])([H:21])[O:11][Al-:12]([H:22])([H:23])[H:24])[Mg:2][Br:13])[H:18])[H:17].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('6\tpi\t4\t2; 9\tpi\t8\t2', '1\tsigma\t5\t2')
σ_C-Mg > σ^*_H-O [H:20][OH2+:21].C1=CC=[C:10](C(=C1)CO[AlH3-])[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1CO[AlH3-].[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
π_C=C > π_C=C > σ^*_H-O [H:20][OH2+:21].[CH:11]1=[CH:10]C=C([C:13](=[CH:12]1)CO[AlH3-])[Mg]Br>>[H:20][CH:10]1[CH:11]=[CH:12][C+:13](C(=C1)[Mg]Br)CO[AlH3-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
7585

---

[H:16][C:4]1=[C:6]([C:7](=[C:3]([C:8](=[C:9]1[H:19])[C:10]([H:20])([H:21])[O:11][Al-:12]([H:22])([H:23])[H:24])[Mg:2][Br:13])[H:18])[H:17].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('10\tsigma\t8\t2', '1\tsigma\t5\t2')
σ_C-Mg > σ^*_H-O [H:20][OH2+:21].C1=CC=[C:10](C(=C1)CO[AlH3-])[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1CO[AlH3-].[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].C1=CC=C([C:11](=C1)[CH2:10]O[AlH3-])[Mg]Br>>[H:20][CH2:10]O[AlH3-].C1=CC=C([C+:11]=C1)[Mg]Br.[OH2:21] 10,11=10,20;20,21=21
7585

---

[H:16][C:4]1=[C:6]([C:7](=[C:3]([C:8](=[C:9]1[H:19])[C:10]([H:20])([H:21])[O:11][Al-:12]([H:22])([H:23])[H:24])[Mg:2][Br:13])[H:18])[H:17].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('9\tpi\t8\t2; 10\tsigma\t20\t2', '1\tsigma\t5\t2')
σ_C-Mg > σ^*_H-O [H:20][OH2+:21].C1=CC=[C:10](C(=C1)CO[AlH3-])[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1CO[AlH3-].[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][CH:12]([C:11]1=[CH:10]C=CC=C1[Mg]Br)O[AlH3-].[H:20][OH2+:21]>>[H+:13].[H:20][CH:10]1C=CC=C([C:11]1=[CH:12]O[AlH3-])[Mg]Br.[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
7585

---

[H:16][C:4]1=[C:6]([C:7](=[C:3]([C:8](=[C:9]1[H:19])[C:10]([H:20])([H:21])[O:11][Al-:12]([H:22])([H:23])[H:24])[Mg:2][Br:13])[H:18])[H:17].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('22\tsigma\t12\t2', '1\tsigma\t5\t2')
σ_C-Mg > σ^*_H-O [H:20][OH2+:21].C1=CC=[C:10](C(=C1)CO[AlH3-])[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1CO[AlH3-].[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-O [H:20][OH2+:21].[H:10][AlH2-:11]OCC1=CC=CC=C1[Mg]Br>>[H:10][H:20].C1=CC=C(C(=C1)CO[AlH2:11])[Mg]Br.[OH2:21] 10,11=10,20;20,21=21
7585

---

[H:10016][C:10004]1=[C:10006]([C:10007](=[C:10003]([C:10008](=[C:10009]1[H:10019])[C:10010]([H:10020])([H:10021])[O:10011][Al-:10012]([H:10022])([H:10023])[H:10024])[Mg:10002][Br:10013])[H:10018])[H:10017].[H:16][C:4]1=[C:6]([C:7](=[C:3]([C:8](=[C:9]1[H:19])[C:10]([H:20])([H:21])[O:11][Al-:12]([H:22])([H:23])[H:24])[Mg:2][Br:13])[H:18])[H:17].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10003\tpi\t10007\t2')
σ_C-Mg > σ^*_H-O [H:20][OH2+:21].C1=CC=C(C(=C1)CO[AlH3-])[Mg]Br.C1=CC=[C:10](C(=C1)CO[AlH3-])[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1CO[AlH3-].C1=CC=C(C(=C1)CO[AlH3-])[Mg]Br.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > π^*_C=C C1=C[CH:21]=[C:20](C(=C1)CO[AlH3-])[Mg]Br.C1=CC=[C:10](C(=C1)CO[AlH3-])[Mg:11]Br.[OH3+]>>[CH-:21]1C=CC=C([C:20]1([C:10]2=CC=CC=C2CO[AlH3-])[Mg]Br)CO[AlH3-].[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21
7586

---

[H:10016][C:10004]1=[C:10006]([C:10007](=[C:10003]([C:10008](=[C:10009]1[H:10019])[C:10010]([H:10020])([H:10021])[O:10011][Al-:10012]([H:10022])([H:10023])[H:10024])[Mg:10002][Br:10013])[H:10018])[H:10017].[H:16][C:4]1=[C:6]([C:7](=[C:3]([C:8](=[C:9]1[H:19])[C:10]([H:20])([H:21])[O:11][Al-:12]([H:22])([H:23])[H:24])[Mg:2][Br:13])[H:18])[H:17].[H:1][O+:5]([H:14])[H:15]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10003\tsigma\t10008\t2')
σ_C-Mg > σ^*_H-O [H:20][OH2+:21].C1=CC=C(C(=C1)CO[AlH3-])[Mg]Br.C1=CC=[C:10](C(=C1)CO[AlH3-])[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1CO[AlH3-].C1=CC=C(C(=C1)CO[AlH3-])[Mg]Br.[OH2:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_C-C C1=CC=[C:20]([C:21](=C1)CO[AlH3-])[Mg]Br.C1=CC=[C:10](C(=C1)CO[AlH3-])[Mg:11]Br.[OH3+]>>C1=CC=[C:10](C(=C1)CO[AlH3-])[C:20](=CC=CC=[C-:21]CO[AlH3-])[Mg]Br.[OH3+].[Mg+:11]Br 10,11=10,20;20,21=21
7586

---

[H:14][c:4]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:15])[H:16])[C:11]([H:19])([H:20])[O:3][Al-:2]([H:21])([H:22])[H:23])[H:17])[H:18].[H:1][O+:5]([H:12])[H:13]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '16\tsigma\t7\t2; 6\tsigma\t4\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C[O:10][AlH3-:11]>>[H:20][O:10]Cc1ccccc1.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1C[O:10][AlH3-:11].[OH3+]>>[H:20][O:10]Cc1c[cH][cH-:23][cH:22][c:21]1.[OH3+].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7588

---

[H:14][c:4]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:15])[H:16])[C:11]([H:19])([H:20])[O:3][Al-:2]([H:21])([H:22])[H:23])[H:17])[H:18].[H:1][O+:5]([H:12])[H:13]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '14\tsigma\t4\t2; 10\tsigma\t9\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C[O:10][AlH3-:11]>>[H:20][O:10]Cc1ccccc1.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)C[O:10][AlH3-:11].[OH3+]>>[H:20][O:10]C[c]1[cH-:23][cH:22][c:21]cc1.[OH3+].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7588

---

[H:14][c:4]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:15])[H:16])[C:11]([H:19])([H:20])[O:3][Al-:2]([H:21])([H:22])[H:23])[H:17])[H:18].[H:1][O+:5]([H:12])[H:13]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '11\tsigma\t8\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C[O:10][AlH3-:11]>>[H:20][O:10]Cc1ccccc1.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_C-C c1cc[c:21](cc1)[CH2:20][O:10][AlH3-:11].[OH3+]>>[CH2:20]=[O:10].c1cc[c-:21]cc1.[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7588

---

[H:14][c:4]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:15])[H:16])[C:11]([H:19])([H:20])[O:3][Al-:2]([H:21])([H:22])[H:23])[H:17])[H:18].[H:1][O+:5]([H:12])[H:13]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('8\tpi\t9\t2', '1\tsigma\t5\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C[O:10][AlH3-:11]>>[H:20][O:10]Cc1ccccc1.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
π_C-C > σ^*_H-O [H:20][OH2+:21].c1c[cH:11][c:10](cc1)CO[AlH3-]>>[H:20][c:10](=cc=cc=[cH+:11])CO[AlH3-].[OH2:21] 10,11=10,20;20,21=21
7588

---

[H:14][c:4]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:15])[H:16])[C:11]([H:19])([H:20])[O:3][Al-:2]([H:21])([H:22])[H:23])[H:17])[H:18].[H:1][O+:5]([H:12])[H:13]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '4\tsigma\t6\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C[O:10][AlH3-:11]>>[H:20][O:10]Cc1ccccc1.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_C:C [cH:20]1ccc(c[cH:21]1)C[O:10][AlH3-:11].[OH3+]>>[cH-:21]1cc2cc[cH:20]1[O:10]C2.[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7591

---

[H:14][c:4]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:15])[H:16])[C:11]([H:19])([H:20])[O:3][Al-:2]([H:21])([H:22])[H:23])[H:17])[H:18].[H:1][O+:5]([H:12])[H:13]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '16\tsigma\t7\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].c1ccc(cc1)C[O:10][AlH3-:11]>>[H:20][O:10]Cc1ccccc1.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_H-C [H:20][c:21]1ccccc1C[O:10][AlH3-:11].[OH3+]>>[H:20][O:10]Cc1cccc[c-:21]1.[OH3+].[AlH3:11] 10,11=10,20;20,21=21
7591

---

[H:24][c:4]1[c:3]([c:8]([c:7]([c:6]([c:5]1[H:25])[C:1](=[O:2])[H:29])[C:9]([H:27])([H:28])[O:10][S:13](=[O:14])(=[O:15])[C:16]([F:17])([F:18])[F:19])[H:26])[H:23].[H:12][Al-:11]([H:20])([H:21])[H:22]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '27\tsigma\t9\t2; 7\tpi\t6\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].c1ccc(c(c1)COS(=O)(=O)C(F)(F)F)[CH:20]=[O:21]>>[H:10][CH:20](c1ccccc1COS(=O)(=O)C(F)(F)F)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > π^*_C:C [H:20][CH:21]([c:22]1cccc[c:23]1C=O)OS(=O)(=O)C(F)(F)F.[H:10][AlH3-:11]>>[H:20][H:10].c1cc[c:22](=[CH:21]OS(=O)(=O)C(F)(F)F)[c-:23](c1)C=O.[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7594

---

[H:24][c:4]1[c:3]([c:8]([c:7]([c:6]([c:5]1[H:25])[C:1](=[O:2])[H:29])[C:9]([H:27])([H:28])[O:10][S:13](=[O:14])(=[O:15])[C:16]([F:17])([F:18])[F:19])[H:26])[H:23].[H:12][Al-:11]([H:20])([H:21])[H:22]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('5\tpi\t4\t2; 3\tsigma\t23\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].c1ccc(c(c1)COS(=O)(=O)C(F)(F)F)[CH:20]=[O:21]>>[H:10][CH:20](c1ccccc1COS(=O)(=O)C(F)(F)F)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_C-H > π_C:C > π^*_C=O [H:13][c:12]1[cH:11][cH:10]c(c(c1)COS(=O)(=O)C(F)(F)F)[CH:20]=[O:21].[AlH4-]>>[H+:13].[cH:11]1[c:12]cc(c2[cH:10]1[CH:20]2[O-:21])COS(=O)(=O)C(F)(F)F.[AlH4-] 10,11=10,20;12,13=11,12;20,21=21
7594

---

[H:24][c:4]1[c:3]([c:8]([c:7]([c:6]([c:5]1[H:25])[C:1](=[O:2])[H:29])[C:9]([H:27])([H:28])[O:10][S:13](=[O:14])(=[O:15])[C:16]([F:17])([F:18])[F:19])[H:26])[H:23].[H:12][Al-:11]([H:20])([H:21])[H:22]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('3\tpi\t8\t2; 7\tpi\t6\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][AlH3-:11].c1ccc(c(c1)COS(=O)(=O)C(F)(F)F)[CH:20]=[O:21]>>[H:10][CH:20](c1ccccc1COS(=O)(=O)C(F)(F)F)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
π_C:C > π_C:C > π^*_C=O [cH:10]1cc[c:13]([c:12]([cH:11]1)COS(=O)(=O)C(F)(F)F)[CH:20]=[O:21].[AlH4-]>>c1c[c+:13]2[c:12]([cH:11][cH:10]1[CH:20]2[O-:21])COS(=O)(=O)C(F)(F)F.[AlH4-] 10,11=10,20;12,13=11,12;20,21=21
7594

---

[H:19][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:22])[C:9]([H:23])([H:24])[O-:2])[C:10]([H:25])([H:26])[O:11][S:12](=[O:13])(=[O:14])[C:15]([F:16])([F:17])[F:18])[H:21])[H:20].[H:27][Al:1]([H:28])[H:29]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '5\tpi\t4\t2')
n_O > p_Al c1ccc(c(c1)C[O-:10])COS(=O)(=O)C(F)(F)F.[AlH3:20]>>c1ccc(c(c1)C[O:10][AlH3-:20])COS(=O)(=O)C(F)(F)F 10=20
n_O > π^*_C:C c1[cH:21][cH:20]c(c(c1)C[O-:10])COS(=O)(=O)C(F)(F)F.[AlH3]>>[cH-:21]1ccc2c([cH:20]1[O:10]C2)COS(=O)(=O)C(F)(F)F.[AlH3] 10=20;20,21=21
7597

---

[H:19][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:22])[C:9]([H:23])([H:24])[O-:2])[C:10]([H:25])([H:26])[O:11][S:12](=[O:13])(=[O:14])[C:15]([F:16])([F:17])[F:18])[H:21])[H:20].[H:27][Al:1]([H:28])[H:29]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '3\tpi\t8\t2; 7\tsigma\t9\t2')
n_O > p_Al c1ccc(c(c1)C[O-:10])COS(=O)(=O)C(F)(F)F.[AlH3:20]>>c1ccc(c(c1)C[O:10][AlH3-:20])COS(=O)(=O)C(F)(F)F 10=20
n_O > π^*_C:C > σ^*_C-C [cH:20]1ccc([c:22]([cH:21]1)[CH2:23][O-:10])COS(=O)(=O)C(F)(F)F.[AlH3]>>[CH2-:23][O:10][cH:20]1[cH]cc([c:22][cH:21]1)COS(=O)(=O)C(F)(F)F.[AlH3] 10=20;20,21=21,22;22,23=23
7597

---

[H:19][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:22])[C:9]([H:23])([H:24])[O-:2])[C:10]([H:25])([H:26])[O:11][S:12](=[O:13])(=[O:14])[C:15]([F:16])([F:17])[F:18])[H:21])[H:20].[H:27][Al:1]([H:28])[H:29]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '13\tpi\t12\t2')
n_O > p_Al c1ccc(c(c1)C[O-:10])COS(=O)(=O)C(F)(F)F.[AlH3:20]>>c1ccc(c(c1)C[O:10][AlH3-:20])COS(=O)(=O)C(F)(F)F 10=20
n_O > π^*_O=S c1ccc(c(c1)C[O-:10])CO[S:21](=[O:20])(=O)C(F)(F)F.[AlH3]>>c1ccc2c(c1)C[O:10][O:20][S-:21](=O)(OC2)C(F)(F)F.[AlH3] 10=20;20,21=21
7597

---

[H:19][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:22])[C:9]([H:23])([H:24])[O-:2])[C:10]([H:25])([H:26])[O:11][S:12](=[O:13])(=[O:14])[C:15]([F:16])([F:17])[F:18])[H:21])[H:20].[H:27][Al:1]([H:28])[H:29]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '20\tsigma\t4\t2')
n_O > p_Al c1ccc(c(c1)C[O-:10])COS(=O)(=O)C(F)(F)F.[AlH3:20]>>c1ccc(c(c1)C[O:10][AlH3-:20])COS(=O)(=O)C(F)(F)F 10=20
n_O > σ^*_H-C [H:20][c:21]1ccc(c(c1)COS(=O)(=O)C(F)(F)F)C[O-:10].[AlH3]>>[H:20][O:10]Cc1cc[c-:21]cc1COS(=O)(=O)C(F)(F)F.[AlH3] 10=20;20,21=21
7597

---

[H:19][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:22])[C:9]([H:23])([H:24])[O-:2])[C:10]([H:25])([H:26])[O:11][S:12](=[O:13])(=[O:14])[C:15]([F:16])([F:17])[F:18])[H:21])[H:20].[H:27][Al:1]([H:28])[H:29]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('3\tsigma\t19\t2', '1\tp\tNone\t0')
n_O > p_Al c1ccc(c(c1)C[O-:10])COS(=O)(=O)C(F)(F)F.[AlH3:20]>>c1ccc(c(c1)C[O:10][AlH3-:20])COS(=O)(=O)C(F)(F)F 10=20
σ_C-H > p_Al [H:11][c:10]1ccc(c(c1)C[O-])COS(=O)(=O)C(F)(F)F.[AlH3:20]>>[H+:11].c1cc(c(c[c:10]1[AlH3-:20])C[O-])COS(=O)(=O)C(F)(F)F 10,11=10,20
7597

---

[H:19][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:22])[C:9]([H:23])([H:24])[O-:2])[C:10]([H:25])([H:26])[O:11][S:12](=[O:13])(=[O:14])[C:15]([F:16])([F:17])[F:18])[H:21])[H:20].[H:27][Al:1]([H:28])[H:29]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('7\tsigma\t8\t2', '1\tp\tNone\t0')
n_O > p_Al c1ccc(c(c1)C[O-:10])COS(=O)(=O)C(F)(F)F.[AlH3:20]>>c1ccc(c(c1)C[O:10][AlH3-:20])COS(=O)(=O)C(F)(F)F 10=20
σ_C-C > p_Al c1ccc([c:10]([cH:11]1)C[O-])COS(=O)(=O)C(F)(F)F.[AlH3:20]>>[cH+:11]=cc=cc(=[c:10](C[O-])[AlH3-:20])COS(=O)(=O)C(F)(F)F 10,11=10,20
7597

---

[H:19][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:22])[C:9]([H:23])([H:24])[O-:2])[C:10]([H:25])([H:26])[O:11][S:12](=[O:13])(=[O:14])[C:15]([F:16])([F:17])[F:18])[H:21])[H:20].[H:10027][Al:10001]([H:10028])[H:10029].[H:27][Al:1]([H:28])[H:29]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('10001\tsigma\t10027\t2', '1\tp\tNone\t0')
n_O > p_Al c1ccc(c(c1)C[O-:10])COS(=O)(=O)C(F)(F)F.[AlH3].[AlH3:20]>>c1ccc(c(c1)C[O:10][AlH3-:20])COS(=O)(=O)C(F)(F)F.[AlH3] 10=20
σ_Al-H > p_Al [H:11][AlH2:10].c1ccc(c(c1)C[O-])COS(=O)(=O)C(F)(F)F.[AlH3:20]>>[H+:11].c1ccc(c(c1)C[O-])COS(=O)(=O)C(F)(F)F.[AlH3-:20][AlH2:10] 10,11=10,20
7599

---

[H:43][c:9]1[c:10]([c:11]([c:12]([c:7]([c:8]1[H:42])[C:6]([H:40])([H:41])[O:5][Al-:1]([H:2])([H:38])[H:39])[C:13]([H:46])([H:47])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21])[H:45])[H:44].[H:48][c:22]1[c:23]([c:24]([c:25]([c:26]([c:27]1[H:51])[C:28]([H:52])([H:53])[O:29][Al-:30]([H:54])([H:55])[H:56])[C:3]([H:57])([H:58])[O:4][S:31](=[O:32])(=[O:33])[C:34]([F:35])([F:36])[F:37])[H:50])[H:49]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('2\tsigma\t1\t2', '44\tsigma\t10\t2; 11\tsigma\t12\t2')
σ_H-Al > σ^*_C-O [H:10][AlH2-:11]OCc1ccccc1COS(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H:10][CH2:20]c1ccccc1CO[AlH3-].c1ccc(c(c1)CO[AlH2:11])COS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > σ^*_C-C [H:20][c:21]1ccc([c:23]([cH:22]1)COS(=O)(=O)C(F)(F)F)CO[AlH2-:11][H:10].c1ccc(c(c1)CO[AlH3-])COS(=O)(=O)C(F)(F)F>>[H:10][H:20].[cH:22]=[c:21]c=cc(=[c-:23]COS(=O)(=O)C(F)(F)F)CO[AlH2:11].c1ccc(c(c1)CO[AlH3-])COS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21,22;22,23=23
7600

---

[H:43][c:9]1[c:10]([c:11]([c:12]([c:7]([c:8]1[H:42])[C:6]([H:40])([H:41])[O:5][Al-:1]([H:2])([H:38])[H:39])[C:13]([H:46])([H:47])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21])[H:45])[H:44].[H:48][c:22]1[c:23]([c:24]([c:25]([c:26]([c:27]1[H:51])[C:28]([H:52])([H:53])[O:29][Al-:30]([H:54])([H:55])[H:56])[C:3]([H:57])([H:58])[O:4][S:31](=[O:32])(=[O:33])[C:34]([F:35])([F:36])[F:37])[H:50])[H:49]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('2\tsigma\t1\t2', '45\tsigma\t11\t2; 12\tpi\t7\t2')
σ_H-Al > σ^*_C-O [H:10][AlH2-:11]OCc1ccccc1COS(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H:10][CH2:20]c1ccccc1CO[AlH3-].c1ccc(c(c1)CO[AlH2:11])COS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > π^*_C:C [H:20][c:21]1ccc[c:23]([c:22]1COS(=O)(=O)C(F)(F)F)CO[AlH2-:11][H:10].c1ccc(c(c1)CO[AlH3-])COS(=O)(=O)C(F)(F)F>>[H:10][H:20].c1ccc(c(c1)CO[AlH3-])COS(=O)(=O)C(F)(F)F.c1c[c:21][c:22]([c-:23]([cH]1)CO[AlH2:11])COS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21,22;22,23=23
7600

---

[H:43][c:9]1[c:10]([c:11]([c:12]([c:7]([c:8]1[H:42])[C:6]([H:40])([H:41])[O:5][Al-:1]([H:2])([H:38])[H:39])[C:13]([H:46])([H:47])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21])[H:45])[H:44].[H:48][c:22]1[c:23]([c:24]([c:25]([c:26]([c:27]1[H:51])[C:28]([H:52])([H:53])[O:29][Al-:30]([H:54])([H:55])[H:56])[C:3]([H:57])([H:58])[O:4][S:31](=[O:32])(=[O:33])[C:34]([F:35])([F:36])[F:37])[H:50])[H:49]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('2\tsigma\t1\t2', '13\tsigma\t12\t2')
σ_H-Al > σ^*_C-O [H:10][AlH2-:11]OCc1ccccc1COS(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H:10][CH2:20]c1ccccc1CO[AlH3-].c1ccc(c(c1)CO[AlH2:11])COS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-C [H:10][AlH2-:11]OCc1cccc[c:21]1[CH2:20]OS(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])COS(=O)(=O)C(F)(F)F>>[H:10][CH2:20]OS(=O)(=O)C(F)(F)F.c1ccc([c-:21]c1)CO[AlH2:11].c1ccc(c(c1)CO[AlH3-])COS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21
7600

---

[H:43][c:9]1[c:10]([c:11]([c:12]([c:7]([c:8]1[H:42])[C:6]([H:40])([H:41])[O:5][Al-:1]([H:2])([H:38])[H:39])[C:13]([H:46])([H:47])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21])[H:45])[H:44].[H:48][c:22]1[c:23]([c:24]([c:25]([c:26]([c:27]1[H:51])[C:28]([H:52])([H:53])[O:29][Al-:30]([H:54])([H:55])[H:56])[C:3]([H:57])([H:58])[O:4][S:31](=[O:32])(=[O:33])[C:34]([F:35])([F:36])[F:37])[H:50])[H:49]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('2\tsigma\t1\t2', '15\tpi\t16\t2')
σ_H-Al > σ^*_C-O [H:10][AlH2-:11]OCc1ccccc1COS(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H:10][CH2:20]c1ccccc1CO[AlH3-].c1ccc(c(c1)CO[AlH2:11])COS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
σ_H-Al > π^*_S=O [H:10][AlH2-:11]OCc1ccccc1CO[S:20](=[O:21])(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])COS(=O)(=O)C(F)(F)F>>[H:10][S:20](=O)(C(F)(F)F)([O-:21])OCc1ccccc1CO[AlH2:11].c1ccc(c(c1)CO[AlH3-])COS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21
7600

---

[H:43][c:9]1[c:10]([c:11]([c:12]([c:7]([c:8]1[H:42])[C:6]([H:40])([H:41])[O:5][Al-:1]([H:2])([H:38])[H:39])[C:13]([H:46])([H:47])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21])[H:45])[H:44].[H:48][c:22]1[c:23]([c:24]([c:25]([c:26]([c:27]1[H:51])[C:28]([H:52])([H:53])[O:29][Al-:30]([H:54])([H:55])[H:56])[C:3]([H:57])([H:58])[O:4][S:31](=[O:32])(=[O:33])[C:34]([F:35])([F:36])[F:37])[H:50])[H:49]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('2\tsigma\t1\t2', '16\tpi\t15\t2; 18\tsigma\t19\t2')
σ_H-Al > σ^*_C-O [H:10][AlH2-:11]OCc1ccccc1COS(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H:10][CH2:20]c1ccccc1CO[AlH3-].c1ccc(c(c1)CO[AlH2:11])COS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
σ_H-Al > π^*_O=S > σ^*_C-F [H:10][AlH2-:11]OCc1ccccc1CO[S:21](=[O:20])(=O)[C:22]([F:23])(F)F.c1ccc(c(c1)CO[AlH3-])COS(=O)(=O)C(F)(F)F>>[H:10][O:20][S:21](=[C:22](F)F)(=O)OCc1ccccc1CO[AlH2:11].c1ccc(c(c1)CO[AlH3-])COS(=O)(=O)C(F)(F)F.[F-:23] 10,11=10,20;20,21=21,22;22,23=23
7600

---

[H:43][c:9]1[c:10]([c:11]([c:12]([c:7]([c:8]1[H:42])[C:6]([H:40])([H:41])[O:5][Al-:1]([H:2])([H:38])[H:39])[C:13]([H:46])([H:47])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21])[H:45])[H:44].[H:48][c:22]1[c:23]([c:24]([c:25]([c:26]([c:27]1[H:51])[C:28]([H:52])([H:53])[O:29][Al-:30]([H:54])([H:55])[H:56])[C:3]([H:57])([H:58])[O:4][S:31](=[O:32])(=[O:33])[C:34]([F:35])([F:36])[F:37])[H:50])[H:49]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('2\tsigma\t1\t2', '26\tsigma\t28\t2')
σ_H-Al > σ^*_C-O [H:10][AlH2-:11]OCc1ccccc1COS(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H:10][CH2:20]c1ccccc1CO[AlH3-].c1ccc(c(c1)CO[AlH2:11])COS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-C [H:10][AlH2-:11]OCc1ccccc1COS(=O)(=O)C(F)(F)F.c1ccc([c:20](c1)[CH2:21]O[AlH3-])COS(=O)(=O)C(F)(F)F>>[H:10][c:20]1ccccc1COS(=O)(=O)C(F)(F)F.[CH2-:21]O[AlH3-].c1ccc(c(c1)CO[AlH2:11])COS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21
7600

---

[H:43][c:9]1[c:10]([c:11]([c:12]([c:7]([c:8]1[H:42])[C:6]([H:40])([H:41])[O:5][Al-:1]([H:2])([H:38])[H:39])[C:13]([H:46])([H:47])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21])[H:45])[H:44].[H:48][c:22]1[c:23]([c:24]([c:25]([c:26]([c:27]1[H:51])[C:28]([H:52])([H:53])[O:29][Al-:30]([H:54])([H:55])[H:56])[C:3]([H:57])([H:58])[O:4][S:31](=[O:32])(=[O:33])[C:34]([F:35])([F:36])[F:37])[H:50])[H:49]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('2\tsigma\t1\t2', '25\tpi\t26\t2; 27\tsigma\t51\t2')
σ_H-Al > σ^*_C-O [H:10][AlH2-:11]OCc1ccccc1COS(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H:10][CH2:20]c1ccccc1CO[AlH3-].c1ccc(c(c1)CO[AlH2:11])COS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
σ_H-Al > π^*_C:C > σ^*_C-H [H:23][c:22]1ccc[c:20]([c:21]1CO[AlH3-])COS(=O)(=O)C(F)(F)F.[H:10][AlH2-:11]OCc1ccccc1COS(=O)(=O)C(F)(F)F>>[H-:23].[H:10][c:20]1([cH]cc[c:22][c:21]1CO[AlH3-])COS(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH2:11])COS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21,22;22,23=23
7600

---

[H:43][c:9]1[c:10]([c:11]([c:12]([c:7]([c:8]1[H:42])[C:6]([H:40])([H:41])[O:5][Al-:1]([H:2])([H:38])[H:39])[C:13]([H:46])([H:47])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21])[H:45])[H:44].[H:48][c:22]1[c:23]([c:24]([c:25]([c:26]([c:27]1[H:51])[C:28]([H:52])([H:53])[O:29][Al-:30]([H:54])([H:55])[H:56])[C:3]([H:57])([H:58])[O:4][S:31](=[O:32])(=[O:33])[C:34]([F:35])([F:36])[F:37])[H:50])[H:49]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('12\tpi\t7\t2; 8\tpi\t9\t2', '3\tsigma\t4\t2')
σ_H-Al > σ^*_C-O [H:10][AlH2-:11]OCc1ccccc1COS(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H:10][CH2:20]c1ccccc1CO[AlH3-].c1ccc(c(c1)CO[AlH2:11])COS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
π_C:C > π_C:C > σ^*_C-O [cH:13]1cc[c:10]([c:11]([cH:12]1)CO[AlH3-])COS(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>c1ccc(c(c1)[CH2:20][c:10]2(cc[cH+:13][cH:12][c:11]2CO[AlH3-])COS(=O)(=O)C(F)(F)F)CO[AlH3-].C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7600

---

[H:43][c:9]1[c:10]([c:11]([c:12]([c:7]([c:8]1[H:42])[C:6]([H:40])([H:41])[O:5][Al-:1]([H:2])([H:38])[H:39])[C:13]([H:46])([H:47])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21])[H:45])[H:44].[H:48][c:22]1[c:23]([c:24]([c:25]([c:26]([c:27]1[H:51])[C:28]([H:52])([H:53])[O:29][Al-:30]([H:54])([H:55])[H:56])[C:3]([H:57])([H:58])[O:4][S:31](=[O:32])(=[O:33])[C:34]([F:35])([F:36])[F:37])[H:50])[H:49]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('12\tsigma\t13\t2', '3\tsigma\t4\t2')
σ_H-Al > σ^*_C-O [H:10][AlH2-:11]OCc1ccccc1COS(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H:10][CH2:20]c1ccccc1CO[AlH3-].c1ccc(c(c1)CO[AlH2:11])COS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_C-O c1cc[c:10](c(c1)CO[AlH3-])[CH2:11]OS(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[CH2+:11]OS(=O)(=O)C(F)(F)F.c1ccc([c:10](c1)[CH2:20]c2ccccc2CO[AlH3-])CO[AlH3-].C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
7600

---

[H:43][c:9]1[c:10]([c:11]([c:12]([c:7]([c:8]1[H:42])[C:6]([H:40])([H:41])[O:5][Al-:1]([H:2])([H:38])[H:39])[C:13]([H:46])([H:47])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21])[H:45])[H:44].[H:48][c:22]1[c:23]([c:24]([c:25]([c:26]([c:27]1[H:51])[C:28]([H:52])([H:53])[O:29][Al-:30]([H:54])([H:55])[H:56])[C:3]([H:57])([H:58])[O:4][S:31](=[O:32])(=[O:33])[C:34]([F:35])([F:36])[F:37])[H:50])[H:49]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('7\tpi\t12\t2; 13\tsigma\t46\t2', '3\tsigma\t4\t2')
σ_H-Al > σ^*_C-O [H:10][AlH2-:11]OCc1ccccc1COS(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H:10][CH2:20]c1ccccc1CO[AlH3-].c1ccc(c(c1)CO[AlH2:11])COS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
σ_C-H > π_C:C > σ^*_C-O [H:13][CH:12]([c:11]1cccc[c:10]1CO[AlH3-])OS(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H+:13].c1ccc(c(c1)[CH2:20][c:10]2(cccc[c:11]2=[CH:12]OS(=O)(=O)C(F)(F)F)CO[AlH3-])CO[AlH3-].C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7600

---

[H:43][c:9]1[c:10]([c:11]([c:12]([c:7]([c:8]1[H:42])[C:6]([H:40])([H:41])[O:5][Al-:1]([H:2])([H:38])[H:39])[C:13]([H:46])([H:47])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21])[H:45])[H:44].[H:48][c:22]1[c:23]([c:24]([c:25]([c:26]([c:27]1[H:51])[C:28]([H:52])([H:53])[O:29][Al-:30]([H:54])([H:55])[H:56])[C:3]([H:57])([H:58])[O:4][S:31](=[O:32])(=[O:33])[C:34]([F:35])([F:36])[F:37])[H:50])[H:49]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('19\tsigma\t18\t2', '3\tsigma\t4\t2')
σ_H-Al > σ^*_C-O [H:10][AlH2-:11]OCc1ccccc1COS(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H:10][CH2:20]c1ccccc1CO[AlH3-].c1ccc(c(c1)CO[AlH2:11])COS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
σ_F-C > σ^*_C-O c1ccc(c(c1)CO[AlH3-])COS(=O)(=O)[C:11]([F:10])(F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>c1ccc(c(c1)CO[AlH3-])COS(=O)(=O)[C+:11](F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][F:10].C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
7600

---

[H:43][c:9]1[c:10]([c:11]([c:12]([c:7]([c:8]1[H:42])[C:6]([H:40])([H:41])[O:5][Al-:1]([H:2])([H:38])[H:39])[C:13]([H:46])([H:47])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21])[H:45])[H:44].[H:48][c:22]1[c:23]([c:24]([c:25]([c:26]([c:27]1[H:51])[C:28]([H:52])([H:53])[O:29][Al-:30]([H:54])([H:55])[H:56])[C:3]([H:57])([H:58])[O:4][S:31](=[O:32])(=[O:33])[C:34]([F:35])([F:36])[F:37])[H:50])[H:49]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('26\tpi\t25\t2; 24\tpi\t23\t2', '3\tsigma\t4\t2')
σ_H-Al > σ^*_C-O [H:10][AlH2-:11]OCc1ccccc1COS(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H:10][CH2:20]c1ccccc1CO[AlH3-].c1ccc(c(c1)CO[AlH2:11])COS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
π_C:C > π_C:C > σ^*_C-O c1ccc(c(c1)CO[AlH3-])COS(=O)(=O)C(F)(F)F.c1[cH:13][cH:12][c:11]([c:10](c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>c1ccc(c(c1)CO[AlH3-])COS(=O)(=O)C(F)(F)F.c1c[c:10]2([c:11]([cH:12][cH+:13]1)[CH2:20]2)CO[AlH3-].C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7600

---

[H:43][c:9]1[c:10]([c:11]([c:12]([c:7]([c:8]1[H:42])[C:6]([H:40])([H:41])[O:5][Al-:1]([H:2])([H:38])[H:39])[C:13]([H:46])([H:47])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21])[H:45])[H:44].[H:48][c:22]1[c:23]([c:24]([c:25]([c:26]([c:27]1[H:51])[C:28]([H:52])([H:53])[O:29][Al-:30]([H:54])([H:55])[H:56])[C:3]([H:57])([H:58])[O:4][S:31](=[O:32])(=[O:33])[C:34]([F:35])([F:36])[F:37])[H:50])[H:49]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('25\tpi\t26\t2; 28\tsigma\t29\t2', '3\tsigma\t4\t2')
σ_H-Al > σ^*_C-O [H:10][AlH2-:11]OCc1ccccc1COS(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H:10][CH2:20]c1ccccc1CO[AlH3-].c1ccc(c(c1)CO[AlH2:11])COS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
σ_C-O > π_C:C > σ^*_C-O c1ccc(c(c1)CO[AlH3-])COS(=O)(=O)C(F)(F)F.c1cc[c:10]([c:11](c1)[CH2:12][O:13][AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[CH2:12]=[c:11]1cccc[c:10]1=[CH2:20].c1ccc(c(c1)CO[AlH3-])COS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21].[O+:13][AlH3-] 10,11=10,20;12,13=11,12;20,21=21
7600

---

[H:43][c:9]1[c:10]([c:11]([c:12]([c:7]([c:8]1[H:42])[C:6]([H:40])([H:41])[O:5][Al-:1]([H:2])([H:38])[H:39])[C:13]([H:46])([H:47])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21])[H:45])[H:44].[H:48][c:22]1[c:23]([c:24]([c:25]([c:26]([c:27]1[H:51])[C:28]([H:52])([H:53])[O:29][Al-:30]([H:54])([H:55])[H:56])[C:3]([H:57])([H:58])[O:4][S:31](=[O:32])(=[O:33])[C:34]([F:35])([F:36])[F:37])[H:50])[H:49]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('51\tsigma\t27\t2', '3\tsigma\t4\t2')
σ_H-Al > σ^*_C-O [H:10][AlH2-:11]OCc1ccccc1COS(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H:10][CH2:20]c1ccccc1CO[AlH3-].c1ccc(c(c1)CO[AlH2:11])COS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_C-O [H:10][c:11]1cccc(c1CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])COS(=O)(=O)C(F)(F)F>>[H:10][CH2:20]c1ccc[c+:11]c1CO[AlH3-].c1ccc(c(c1)CO[AlH3-])COS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
7600

---

[H:24][c:5]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:27])[C:11]([H:28])([H:29])[O:12][Al-:13]([H:30])([H:31])[H:32])[C:3]([H:33])([H:34])[O:4][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20])[H:26])[H:25].[H:2][Al-:1]([H:21])([H:22])[H:23]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('2\tsigma\t1\t2', '33\tsigma\t3\t2; 8\tsigma\t7\t2')
σ_H-Al > σ^*_C-O [H:10][AlH3-:11].c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H:10][CH2:20]c1ccccc1CO[AlH3-].C(F)(F)(F)S(=O)(=O)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > σ^*_C-C [H:20][CH:21]([c:22]1[cH:23]cccc1CO[AlH3-])OS(=O)(=O)C(F)(F)F.[H:10][AlH3-:11]>>[H:20][H:10].[cH-:23]=cc=cc(=[c:22]=[CH:21]OS(=O)(=O)C(F)(F)F)CO[AlH3-].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7603

---

[H:24][c:5]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:27])[C:11]([H:28])([H:29])[O:12][Al-:13]([H:30])([H:31])[H:32])[C:3]([H:33])([H:34])[O:4][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20])[H:26])[H:25].[H:2][Al-:1]([H:21])([H:22])[H:23]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('1\tsigma\t2\t2', '3\tsigma\t4\t2')
σ_H-Al > σ^*_C-O [H:10][AlH3-:11].c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H:10][CH2:20]c1ccccc1CO[AlH3-].C(F)(F)(F)S(=O)(=O)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_Al-H > σ^*_C-O [H:11][AlH3-:10].c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H+:11].c1ccc(c(c1)CO[AlH3-])[CH2:20][AlH3-:10].C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
7603

---

[H:24][c:5]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:27])[C:11]([H:28])([H:29])[O:12][Al-:13]([H:30])([H:31])[H:32])[C:3]([H:33])([H:34])[O:4][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20])[H:26])[H:25].[H:2][Al-:1]([H:21])([H:22])[H:23]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('15\tpi\t14\t2; 17\tsigma\t18\t2', '3\tsigma\t4\t2')
σ_H-Al > σ^*_C-O [H:10][AlH3-:11].c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H:10][CH2:20]c1ccccc1CO[AlH3-].C(F)(F)(F)S(=O)(=O)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_C-F > π_O=S > σ^*_C-O c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21][S:11](=[O:10])(=O)[C:12]([F:13])(F)F.[AlH4-]>>c1ccc(c(c1)CO[AlH3-])[CH2:20][O:10][S:11](=[C:12](F)F)(=O)[O-:21].[F+:13].[AlH4-] 10,11=10,20;12,13=11,12;20,21=21
7603

---

[H:24][c:5]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:27])[C:11]([H:28])([H:29])[O:12][Al-:13]([H:30])([H:31])[H:32])[C:3]([H:33])([H:34])[O:4][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20])[H:26])[H:25].[H:2][Al-:1]([H:21])([H:22])[H:23]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('28\tsigma\t11\t2', '3\tsigma\t4\t2')
σ_H-Al > σ^*_C-O [H:10][AlH3-:11].c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H:10][CH2:20]c1ccccc1CO[AlH3-].C(F)(F)(F)S(=O)(=O)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](c1ccccc1[CH2:20][O:21]S(=O)(=O)C(F)(F)F)O[AlH3-].[AlH4-]>>[H:10][CH2:20]c1ccccc1[CH+:11]O[AlH3-].C(F)(F)(F)S(=O)(=O)[O-:21].[AlH4-] 10,11=10,20;20,21=21
7603

---

[H:10024][c:10005]1[c:10006]([c:10007]([c:10008]([c:10009]([c:10010]1[H:10027])[C:10011]([H:10028])([H:10029])[O:10012][Al-:10013]([H:10030])([H:10031])[H:10032])[C:10003]([H:10033])([H:10034])[O:10004][S:10014](=[O:10015])(=[O:10016])[C:10017]([F:10018])([F:10019])[F:10020])[H:10026])[H:10025].[H:24][c:5]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:27])[C:11]([H:28])([H:29])[O:12][Al-:13]([H:30])([H:31])[H:32])[C:3]([H:33])([H:34])[O:4][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20])[H:26])[H:25].[H:2][Al-:1]([H:21])([H:22])[H:23]
('2\tsigma\t1\t2', '3\tsigma\t4\t2') ('10004\tsigma\t10014\t2', '3\tsigma\t4\t2')
σ_H-Al > σ^*_C-O [H:10][AlH3-:11].c1ccc(c(c1)CO[AlH3-])COS(=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[H:10][CH2:20]c1ccccc1CO[AlH3-].c1ccc(c(c1)CO[AlH3-])COS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-S > σ^*_C-O c1ccc(c(c1)CO[AlH3-])C[O:10][S:11](=O)(=O)C(F)(F)F.c1ccc(c(c1)CO[AlH3-])[CH2:20][O:21]S(=O)(=O)C(F)(F)F.[AlH4-]>>c1ccc(c(c1)C[O:10][CH2:20]c2ccccc2CO[AlH3-])CO[AlH3-].C(F)(F)(F)[S+:11](=O)=O.C(F)(F)(F)S(=O)(=O)[O-:21].[AlH4-] 10,11=10,20;20,21=21
7605

---

[H:19][c:8]1[c:9]([c:10]([c:11]([c:6]([c:7]1[H:18])[C:4]([H:15])([H:16])[H:17])[C:12]([H:22])([H:23])[O:3][Al-:2]([H:24])([H:25])[H:26])[H:21])[H:20].[H:1][O+:5]([H:13])[H:14]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '22\tsigma\t12\t2; 11\tpi\t6\t2')
σ_O-Al > σ^*_H-O [H:20][OH2+:21].Cc1ccccc1C[O:10][AlH3-:11]>>[H:20][O:10]Cc1ccccc1C.[OH2:21].[AlH3:11] 10,11=10,20;20,21=21
σ_O-Al > σ^*_H-C > π^*_C:C [H:20][CH:21]([c:22]1cccc[c:23]1C)[O:10][AlH3-:11].[OH3+]>>[H:20][O:10][CH:21]=[c:22]1cccc[c-:23]1C.[OH3+].[AlH3:11] 10,11=10,20;20,21=21,22;22,23=23
7606

---

[H:9][C:1]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O:2][H:16].[P:6]([Br:5])([Br:8])[Br:7]
('2\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsp3\tNone\t2', '9\tsigma\t1\t2')
n_O > σ^*_P-Br CCC[OH:10].[P:20](Br)(Br)[Br:21]>>CCC[OH+:10][P:20](Br)Br.[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]CC[OH:10].P(Br)(Br)Br>>[H:20][OH+:10]CC[CH2-:21].P(Br)(Br)Br 10=20;20,21=21
7609

---

[H:9][C:1]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O:2][H:16].[P:6]([Br:5])([Br:8])[Br:7]
('2\tsp3\tNone\t2', '6\tsigma\t7\t2') ('4\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_P-Br CCC[OH:10].[P:20](Br)(Br)[Br:21]>>CCC[OH+:10][P:20](Br)Br.[Br-:21] 10=20;20,21=21
σ_C-H > σ^*_P-Br [H:11][CH:10](CC)O.[P:20](Br)(Br)[Br:21]>>[H+:11].CC[CH:10](O)[P:20](Br)Br.[Br-:21] 10,11=10,20;20,21=21
7609

---

[H:9][C:1]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O:2][H:16].[P:6]([Br:5])([Br:8])[Br:7]
('2\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tsigma\t1\t2', '6\tsigma\t7\t2')
n_O > σ^*_P-Br CCC[OH:10].[P:20](Br)(Br)[Br:21]>>CCC[OH+:10][P:20](Br)Br.[Br-:21] 10=20;20,21=21
σ_H-C > σ^*_P-Br [H:10][CH2:11]CCO.[P:20](Br)(Br)[Br:21]>>[H:10][P:20](Br)Br.[CH2+:11]CCO.[Br-:21] 10,11=10,20;20,21=21
7609

---

[H:9][C:1]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O:2][H:16].[P:6]([Br:5])([Br:8])[Br:7]
('2\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tsigma\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_P-Br CCC[OH:10].[P:20](Br)(Br)[Br:21]>>CCC[OH+:10][P:20](Br)Br.[Br-:21] 10=20;20,21=21
σ_H-C > σ^*_P-Br [H:10][CH:11](CC)O.[P:20](Br)(Br)[Br:21]>>[H:10][P:20](Br)Br.CC[CH+:11]O.[Br-:21] 10,11=10,20;20,21=21
7609

---

[H:22][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:26])[H:25])[H:24])[H:23].[H:19][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '13\tpi\t14\t2; 10\tpi\t11\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P(Br)Br 10=20;20,21=21
n_N > π^*_C=C > π^*_C=C CCC[O@@H+]P(Br)Br.[CH:22]1=[CH:23]C=[N:10][CH:20]=[CH:21]1>>CCC[O@@H+]P(Br)Br.[CH-:23]1[CH:22]=[CH:21][CH:20]=[N+:10]=C1 10=20;20,21=21,22;22,23=23
7612

---

[H:22][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:26])[H:25])[H:24])[H:23].[H:19][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '11\tsigma\t23\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=CC=C[N:10]=C1.CCC[O@@H+]P(Br)Br>>[H-:21].CCC[O@@H+]P(Br)Br.C1=C[N+:10]2=C[C:20]2=C1 10=20;20,21=21
7612

---

[H:22][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:26])[H:25])[H:24])[H:23].[H:19][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '22\tsigma\t10\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=CC=[N:10]C=C1.CCC[O@@H+]P(Br)Br>>[H:20][N+:10]1=CC=[C-:21]C=C1.CCC[O@@H+]P(Br)Br 10=20;20,21=21
7612

---

[H:22][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:26])[H:25])[H:24])[H:23].[H:19][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t5\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P(Br)Br 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([CH2:10][CH2:11]C)P(Br)Br.C1=CC=NC=C1>>[H:20][CH2:10][O:21]P(Br)Br.C[CH2+:11].C1=CC=NC=C1 10,11=10,20;20,21=21
7612

---

[H:22][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:26])[H:25])[H:24])[H:23].[H:19][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('14\tsigma\t10\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P(Br)Br 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21](CCC)P(Br)Br.[CH:11]1=CC=NC=[CH:10]1>>[H:20][CH:10]=CN=CC=[CH+:11].CCC[O:21]P(Br)Br 10,11=10,20;20,21=21
7612

---

[H:22][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:26])[H:25])[H:24])[H:23].[H:19][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('17\tsigma\t5\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P(Br)Br 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)C[O@@+:21]([H:20])P(Br)Br.C1=CC=NC=C1>>[H:10][H:20].C[CH+:11]C[O:21]P(Br)Br.C1=CC=NC=C1 10,11=10,20;20,21=21
7612

---

[H:22][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:26])[H:25])[H:24])[H:23].[H:10019][C:10006]([H:10020])([H:10021])[C:10005]([H:10017])([H:10018])[C:10004]([H:10015])([H:10016])[O@@+:10001]([H:10002])[P:10007]([Br:10008])[Br:10009].[H:19][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10001\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC)P(Br)Br.CCC[O@@H+]P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O@@H+]P(Br)Br.CCC[O:21]P(Br)Br 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@+:21](CCC)P(Br)Br.CCC[O@@H+:10]P(Br)Br.C1=CC=NC=C1>>[H][O@+2:10]([H:20])(CCC)P(Br)Br.CCC[O:21]P(Br)Br.C1=CC=NC=C1 10=20;20,21=21
7614

---

[H:10009][C:10002]([H:10010])([H:10011])[C:10003]([H:10012])([H:10013])[C:10004]([H:10014])([H:10015])[O:10005][P:10006]([Br:10007])[Br:10008].[H:9][C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O:5][P:6]([Br:7])[Br:8].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsigma\t10004\t2', '4\tsigma\t5\t2')
n_Br > σ^*_C-O CCCOP(Br)Br.CC[CH2:20][O:21]P(Br)Br.[Br-:10]>>CCCOP(Br)Br.CC[CH2:20][Br:10].[O-:21]P(Br)Br 10=20;20,21=21
σ_O-C > σ^*_C-O CC[CH2:11][O:10]P(Br)Br.CC[CH2:20][O:21]P(Br)Br.[Br-]>>CC[CH2+:11].CC[CH2:20][O:10]P(Br)Br.[O-:21]P(Br)Br.[Br-] 10,11=10,20;20,21=21
7616

---

[H:22][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:26])[H:25])[H:24])[H:23].[H:19][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[O@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '17\tsigma\t5\t2; 4\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[CH2:22][O@H+:23]P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[CH2:22].[OH:23]P(Br)Br 10=20;20,21=21,22;22,23=23
7617

---

[H:22][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:26])[H:25])[H:24])[H:23].[H:19][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[O@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '5\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_C-C C[CH2:20][CH2:21][O@H+]P(Br)Br.C1=CC=[N:10]C=C1>>C[CH2:20][N+:10]1=CC=CC=C1.[CH2-:21][O@H+]P(Br)Br 10=20;20,21=21
7617

---

[H:22][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:26])[H:25])[H:24])[H:23].[H:19][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[O@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t5\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P(Br)Br 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21](C[CH2:11][CH3:10])P(Br)Br.C1=CC=NC=C1>>[H:20][CH3:10].[CH2+:11]C[O:21]P(Br)Br.C1=CC=NC=C1 10,11=10,20;20,21=21
7617

---

[H:22][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:26])[H:25])[H:24])[H:23].[H:19][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[O@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t7\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P(Br)Br 10=20;20,21=21
σ_Br-P > σ^*_H-O [H:20][O@@+:21](CCC)[P:11]([Br:10])Br.C1=CC=NC=C1>>[H:20][Br:10].CCC[O:21][P+:11]Br.C1=CC=NC=C1 10,11=10,20;20,21=21
7617

---

[H:22][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:26])[H:25])[H:24])[H:23].[H:19][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[O@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tpi\t12\t2; 11\tpi\t10\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P(Br)Br 10=20;20,21=21
π_C=C > π_N=C > σ^*_H-O [H:20][O@@+:21](CCC)P(Br)Br.[CH:13]1=[CH:12][CH:11]=[N:10]C=C1>>[H:20][N:10]1[CH:11]=[CH:12][CH+:13]C=C1.CCC[O:21]P(Br)Br 10,11=10,20;12,13=11,12;20,21=21
7617

---

[H:22][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:26])[H:25])[H:24])[H:23].[H:19][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[O@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tpi\t10\t2; 14\tsigma\t26\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P(Br)Br 10=20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][C:12]1=CN=C[CH:10]=[CH:11]1.[H:20][O@@+:21](CCC)P(Br)Br>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CN=C1.CCC[O:21]P(Br)Br 10,11=10,20;12,13=11,12;20,21=21
7617

---

[H:22][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:26])[H:25])[H:24])[H:23].[H:19][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[O@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('26\tsigma\t14\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P(Br)Br 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CN=CC=C1.[H:20][O@@+:21](CCC)P(Br)Br>>[H:10][H:20].CCC[O:21]P(Br)Br.C1=C[C+:11]=CN=C1 10,11=10,20;20,21=21
7617

---

[H:11][C:1]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:5])([C:8]([H:16])([H:17])[H:18])[O:2][H:19].[P:6]([Br:9])([Br:10])[Br:7]
('2\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_P-Br CC[C@H](C)[OH:10].[P:20](Br)(Br)[Br:21]>>CC[C@H](C)[OH+:10][P:20](Br)Br.[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_P-Br [CH3:10][CH2:11][C@H](C)O.[P:20](Br)(Br)[Br:21]>>C[C@@H]([CH2+:11])O.[CH3:10][P:20](Br)Br.[Br-:21] 10,11=10,20;20,21=21
7620

---

[H:11][C:1]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:5])([C:8]([H:16])([H:17])[H:18])[O:2][H:19].[P:6]([Br:9])([Br:10])[Br:7]
('2\tsp3\tNone\t2', '6\tsigma\t7\t2') ('4\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_P-Br CC[C@H](C)[OH:10].[P:20](Br)(Br)[Br:21]>>CC[C@H](C)[OH+:10][P:20](Br)Br.[Br-:21] 10=20;20,21=21
σ_C-O > σ^*_P-Br CC[C@H:10](C)[OH:11].[P:20](Br)(Br)[Br:21]>>CC[C@H:10](C)[P:20](Br)Br.[OH+:11].[Br-:21] 10,11=10,20;20,21=21
7620

---

[H:10011][C:10001]([H:10012])([H:10013])[C:10003]([H:10014])([H:10015])[C@:10004]([H:10005])([C:10008]([H:10016])([H:10017])[H:10018])[O:10002][H:10019].[H:11][C:1]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:5])([C:8]([H:16])([H:17])[H:18])[O:2][H:19].[P:6]([Br:9])([Br:10])[Br:7]
('2\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsp3\tNone\t2', '10005\tsigma\t10004\t2; 10002\tsigma\t10019\t2')
n_O > σ^*_P-Br CC[C@H](C)O.CC[C@H](C)[OH:10].[P:20](Br)(Br)[Br:21]>>CC[C@H](C)O.CC[C@H](C)[OH+:10][P:20](Br)Br.[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-H [H:20][C@:21](C)(CC)[O:22][H:23].CC[C@H](C)[OH:10].P(Br)(Br)Br>>[H-:23].[H:20][OH+:10][C@@H](C)CC.CC[C@@:21](=[O:22])C.P(Br)(Br)Br 10=20;20,21=21,22;22,23=23
7621

---

[H:25][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C:7]([H:20])([H:21])[C@:4]([H:5])([C:6]([H:17])([H:18])[H:19])[O@@+:1]([H:2])[P:9]([Br:10])[Br:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '1\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_O-H [H:21][O@+:20]([C@@H](C)CC)P(Br)Br.C1=CC=[N:10]C=C1>>[H-:21].CC[C@H](C)[O@+:20]([N+:10]1=CC=CC=C1)P(Br)Br 10=20;20,21=21
7623

---

[H:25][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C:7]([H:20])([H:21])[C@:4]([H:5])([C:6]([H:17])([H:18])[H:19])[O@@+:1]([H:2])[P:9]([Br:10])[Br:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '20\tsigma\t7\t2; 4\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@H:22](C)[O@@H+:23]P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[C@@H:22]C.[OH:23]P(Br)Br 10=20;20,21=21,22;22,23=23
7623

---

[H:25][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C:7]([H:20])([H:21])[C@:4]([H:5])([C:6]([H:17])([H:18])[H:19])[O@@+:1]([H:2])[P:9]([Br:10])[Br:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '20\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21](C)[C@H](C)[O@@H+]P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH-:21][C@H](C)[O@@H+]P(Br)Br 10=20;20,21=21
7623

---

[H:25][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C:7]([H:20])([H:21])[C@:4]([H:5])([C:6]([H:17])([H:18])[H:19])[O@@+:1]([H:2])[P:9]([Br:10])[Br:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('27\tsigma\t14\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P(Br)Br 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=NC=CC=C1.[H:20][O@+:21]([C@@H](C)CC)P(Br)Br>>[H:10][H:20].CC[C@H](C)[O:21]P(Br)Br.C1=C[C+:11]=NC=C1 10,11=10,20;20,21=21
7623

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[O:5][P:8]([Br:9])[Br:10].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t14\t2')
n_Br > σ^*_C-O CC[C@H:20](C)[O:21]P(Br)Br.[Br-:10]>>CC[C@@H:20](C)[Br:10].[O-:21]P(Br)Br 10=20;20,21=21
n_Br > σ^*_C-H [H:21][CH:20](C)[C@H](C)OP(Br)Br.[Br-:10]>>[H-:21].C[C@@H]([CH:20](C)[Br:10])OP(Br)Br 10=20;20,21=21
7626

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[O:5][P:8]([Br:9])[Br:10].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '14\tsigma\t3\t2; 4\tsigma\t5\t2')
n_Br > σ^*_C-O CC[C@H:20](C)[O:21]P(Br)Br.[Br-:10]>>CC[C@@H:20](C)[Br:10].[O-:21]P(Br)Br 10=20;20,21=21
n_Br > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@H:22](C)[O:23]P(Br)Br.[Br-:10]>>[H:20][Br:10].C[CH:21]=[C@@H:22]C.[O-:23]P(Br)Br 10=20;20,21=21,22;22,23=23
7626

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[O:5][P:8]([Br:9])[Br:10].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('9\tsigma\t8\t2', '4\tsigma\t5\t2')
n_Br > σ^*_C-O CC[C@H:20](C)[O:21]P(Br)Br.[Br-:10]>>CC[C@@H:20](C)[Br:10].[O-:21]P(Br)Br 10=20;20,21=21
σ_Br-P > σ^*_C-O CC[C@H:20](C)[O:21][P:11]([Br:10])Br.[Br-]>>CC[C@@H:20](C)[Br:10].[O-:21][P+:11]Br.[Br-] 10,11=10,20;20,21=21
7626

---

[H:10011][C:10002]([H:10012])([H:10013])[C:10003]([H:10014])([H:10015])[C@:10004]([H:10006])([C:10007]([H:10016])([H:10017])[H:10018])[O:10005][P:10008]([Br:10009])[Br:10010].[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[O:5][P:8]([Br:9])[Br:10].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsigma\t10008\t2', '4\tsigma\t5\t2')
n_Br > σ^*_C-O CC[C@H](C)OP(Br)Br.CC[C@H:20](C)[O:21]P(Br)Br.[Br-:10]>>CC[C@H](C)OP(Br)Br.CC[C@@H:20](C)[Br:10].[O-:21]P(Br)Br 10=20;20,21=21
σ_O-P > σ^*_C-O CC[C@H](C)[O:10][P:11](Br)Br.CC[C@H:20](C)[O:21]P(Br)Br.[Br-]>>CC[C@H](C)[O:10][C@H:20](C)CC.[O-:21]P(Br)Br.[P+:11](Br)Br.[Br-] 10,11=10,20;20,21=21
7627

---

[H:25][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C:7]([H:20])([H:21])[C@:4]([H:5])([C:6]([H:17])([H:18])[H:19])[O@+:1]([H:2])[P:9]([Br:10])[Br:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '7\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_C-C C[CH2:20][C@H:21](C)[O@H+]P(Br)Br.C1=CC=[N:10]C=C1>>C[CH2:20][N+:10]1=CC=CC=C1.C[C@@H-:21][O@H+]P(Br)Br 10=20;20,21=21
7628

---

[H:25][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C:7]([H:20])([H:21])[C@:4]([H:5])([C:6]([H:17])([H:18])[H:19])[O@+:1]([H:2])[P:9]([Br:10])[Br:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '22\tsigma\t8\t2; 7\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][C@H:23](C)[O@H+]P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H-:23][O@H+]P(Br)Br.[CH2:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
7628

---

[H:25][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C:7]([H:20])([H:21])[C@:4]([H:5])([C:6]([H:17])([H:18])[H:19])[O@+:1]([H:2])[P:9]([Br:10])[Br:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '26\tsigma\t13\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=CC=C[N:10]=C1.CC[C@H](C)[O@H+]P(Br)Br>>[H:20][N+:10]1=C[C-:21]=CC=C1.CC[C@H](C)[O@H+]P(Br)Br 10=20;20,21=21
7628

---

[H:25][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C:7]([H:20])([H:21])[C@:4]([H:5])([C:6]([H:17])([H:18])[H:19])[O@+:1]([H:2])[P:9]([Br:10])[Br:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P(Br)Br 10=20;20,21=21
n_Br > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P([Br:10])Br.C1=CC=NC=C1>>[H:20][Br+:10]P([O:21][C@@H](C)CC)Br.C1=CC=NC=C1 10=20;20,21=21
7628

---

[H:25][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C:7]([H:20])([H:21])[C@:4]([H:5])([C:6]([H:17])([H:18])[H:19])[O@+:1]([H:2])[P:9]([Br:10])[Br:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('12\tpi\t13\t2; 14\tpi\t3\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P(Br)Br 10=20;20,21=21
π_C=N > π_C=C > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P(Br)Br.[CH:10]1=[CH:11][CH:12]=[N:13]C=C1>>[H:20][CH:10]1[CH:11]=[CH:12][N+:13]C=C1.CC[C@H](C)[O:21]P(Br)Br 10,11=10,20;12,13=11,12;20,21=21
7628

---

[H:9][C:1]([H:10])([H:11])[C:3](=[O:4])[O:2][H:12].[P:6]([Br:5])([Br:8])[Br:7]
('2\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tsigma\t9\t2')
n_O > σ^*_P-Br CC(=O)[OH:10].[P:20](Br)(Br)[Br:21]>>CC(=O)[OH+:10][P:20](Br)Br.[Br-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])[OH:10].P(Br)(Br)Br>>[H-:23].[CH2:22]=[C:21]1[OH+:10][O:20]1.P(Br)(Br)Br 10=20;20,21=21,22;22,23=23
7631

---

[H:9][C:1]([H:10])([H:11])[C:3](=[O:4])[O:2][H:12].[P:6]([Br:5])([Br:8])[Br:7]
('2\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsp3\tNone\t2', '3\tpi\t4\t2')
n_O > σ^*_P-Br CC(=O)[OH:10].[P:20](Br)(Br)[Br:21]>>CC(=O)[OH+:10][P:20](Br)Br.[Br-:21] 10=20;20,21=21
n_O > π^*_C=O C[C:20](=[O:21])[OH:10].P(Br)(Br)Br>>C[C:20](=[OH+:10])[O-:21].P(Br)(Br)Br 10=20;20,21=21
7631

---

[H:9][C:1]([H:10])([H:11])[C:3](=[O:4])[O:2][H:12].[P:6]([Br:5])([Br:8])[Br:7]
('2\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_P-Br CC(=O)[OH:10].[P:20](Br)(Br)[Br:21]>>CC(=O)[OH+:10][P:20](Br)Br.[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_P-Br [CH3:10][C:11](=O)O.[P:20](Br)(Br)[Br:21]>>[CH3:10][P:20](Br)Br.[C+:11](=O)O.[Br-:21] 10,11=10,20;20,21=21
7631

---

[H:18][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:22])[H:21])[H:20])[H:19].[H:15][C:6]([H:16])([H:17])[C:4](=[O:5])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '2\tsigma\t1\t2; 7\tsigma\t8\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_H-O > σ^*_P-Br [H:20][O@+:21](C(=O)C)[P:22]([Br:23])Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O+:21]=[P:22]Br.[Br-:23] 10=20;20,21=21,22;22,23=23
7634

---

[H:18][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:22])[H:21])[H:20])[H:19].[H:15][C:6]([H:16])([H:17])[C:4](=[O:5])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '18\tsigma\t10\t2; 14\tpi\t13\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=[N:10][CH:23]=[CH:22]1.CC(=O)[O@@H+]P(Br)Br>>[H:20][N+:10]1=CC=[C:21]=[CH:22][CH-:23]1.CC(=O)[O@@H+]P(Br)Br 10=20;20,21=21,22;22,23=23
7634

---

[H:18][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:22])[H:21])[H:20])[H:19].[H:15][C:6]([H:16])([H:17])[C:4](=[O:5])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]P(Br)Br 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([C:10](=O)[CH3:11])P(Br)Br.C1=CC=NC=C1>>[H:20][C:10](=O)[O:21]P(Br)Br.[CH3+:11].C1=CC=NC=C1 10,11=10,20;20,21=21
7634

---

[H:18][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:22])[H:21])[H:20])[H:19].[H:15][C:6]([H:16])([H:17])[C:4](=[O:5])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('13\tpi\t14\t2; 10\tsigma\t18\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]P(Br)Br 10=20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][C:12]1=CC=N[CH:10]=[CH:11]1.[H:20][O@+:21](C(=O)C)P(Br)Br>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CC=N1.CC(=O)[O:21]P(Br)Br 10,11=10,20;12,13=11,12;20,21=21
7634

---

[H:18][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:22])[H:21])[H:20])[H:19].[H:15][C:6]([H:16])([H:17])[C:4](=[O:5])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('14\tpi\t13\t2; 3\tpi\t12\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]P(Br)Br 10=20;20,21=21
π_N=C > π_C=C > σ^*_H-O [H:20][O@+:21](C(=O)C)P(Br)Br.C1=C[CH:13]=[N:12][CH:11]=[CH:10]1>>[H:20][CH:10]1C=C[CH+:13][N:12]=[CH:11]1.CC(=O)[O:21]P(Br)Br 10,11=10,20;12,13=11,12;20,21=21
7634

---

[H:18][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:22])[H:21])[H:20])[H:19].[H:10015][C:10006]([H:10016])([H:10017])[C:10004](=[O:10005])[O@@+:10001]([H:10002])[P:10007]([Br:10008])[Br:10009].[H:15][C:6]([H:16])([H:17])[C:4](=[O:5])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10005\tpi\t10004\t2; 10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)P(Br)Br.CC(=O)[O@@H+]P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O@@H+]P(Br)Br.CC(=O)[O:21]P(Br)Br 10=20;20,21=21
σ_O-H > π_O=C > σ^*_H-O [H:13][O@+:12]([C:11](=[O:10])C)P(Br)Br.[H:20][O@+:21](C(=O)C)P(Br)Br.C1=CC=NC=C1>>[H+:13].[H:20][O:10][C:11](=[O+:12]P(Br)Br)C.CC(=O)[O:21]P(Br)Br.C1=CC=NC=C1 10,11=10,20;12,13=11,12;20,21=21
7636

---

[H:9][C:3]([H:10])([H:11])[C:1](=[O:2])[O:4][P:6]([Br:7])[Br:8].[Br-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t7\t2', '1\tpi\t2\t2')
n_Br > π^*_C=O C[C:20](=[O:21])OP(Br)Br.[Br-:10]>>C[C:20]([O-:21])(OP(Br)Br)[Br:10] 10=20;20,21=21
σ_P-Br > π^*_C=O C[C:20](=[O:21])O[P:10]([Br:11])Br.[Br-]>>C[C:20]1(O[P:10]1Br)[O-:21].[Br-].[Br+:11] 10,11=10,20;20,21=21
7637

---

[H:9][C:4]([H:10])([H:11])[C@@:1]([O-:2])([O:3][P:5]([Br:6])[Br:7])[Br:8]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@:20]([O-:10])([O:21]P(Br)Br)Br>>C[C@@:20](=[O:10])Br.[O-:21]P(Br)Br 10=20;20,21=21
σ_Br-P > σ^*_C-O C[C@@:20]([O-])([O:21][P:11]([Br:10])Br)Br>>C[C@:20]([O-])([Br:10])Br.[O-:21][P+:11]Br 10,11=10,20;20,21=21
7642

---

[H:10009][C:10004]([H:10010])([H:10011])[C@@:10001]([O-:10002])([O:10003][P:10005]([Br:10006])[Br:10007])[Br:10008].[H:9][C:4]([H:10])([H:11])[C@@:1]([O-:2])([O:3][P:5]([Br:6])[Br:7])[Br:8]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10004\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@]([O-])(OP(Br)Br)Br.C[C@@:20]([O-:10])([O:21]P(Br)Br)Br>>C[C@@:20](=[O:10])Br.C[C@@]([O-])(OP(Br)Br)Br.[O-:21]P(Br)Br 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][C@@:10]([O-])(OP(Br)Br)Br.C[C@@:20]([O-])([O:21]P(Br)Br)Br>>[CH3+:11].C[C@@:20]([C@:10]([O-])(OP(Br)Br)Br)([O-])Br.[O-:21]P(Br)Br 10,11=10,20;20,21=21
7644

---

[H:18][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:22])[H:21])[H:20])[H:19].[H:15][C:6]([H:16])([H:17])[C:4](=[O:5])[O@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '1\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_O-C C[C:21](=O)[O@H+:20]P(Br)Br.C1=CC=[N:10]C=C1>>C[C-:21]=O.C1=CC=[N+:10](C=C1)[O@@H+:20]P(Br)Br 10=20;20,21=21
7645

---

[H:18][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:22])[H:21])[H:20])[H:19].[H:15][C:6]([H:16])([H:17])[C:4](=[O:5])[O@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10\tpi\t11\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]P(Br)Br 10=20;20,21=21
n_N > π^*_C=C CC(=O)[O@H+]P(Br)Br.[CH:20]1=[CH:21]C=[N:10]C=C1>>CC(=O)[O@H+]P(Br)Br.[CH-:21]1C=[N+:10]2[CH:20]1C=C2 10=20;20,21=21
7645

---

[H:18][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:22])[H:21])[H:20])[H:19].[H:15][C:6]([H:16])([H:17])[C:4](=[O:5])[O@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '13\tsigma\t21\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=CC=CC=[N:10]1.CC(=O)[O@H+]P(Br)Br>>[H-:21].CC(=O)[O@H+]P(Br)Br.C1=CC=[N+:10]=[C:20]=C1 10=20;20,21=21
7645

---

[H:18][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:22])[H:21])[H:20])[H:19].[H:15][C:6]([H:16])([H:17])[C:4](=[O:5])[O@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t12\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]P(Br)Br 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21](C(=O)C)P(Br)Br.C1=[CH:10][CH:11]=NC=C1>>[H:20][CH:10]=CC=CN=[CH+:11].CC(=O)[O:21]P(Br)Br 10,11=10,20;20,21=21
7645

---

[H:18][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:22])[H:21])[H:20])[H:19].[H:15][C:6]([H:16])([H:17])[C:4](=[O:5])[O@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('12\tpi\t3\t2; 13\tsigma\t21\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]P(Br)Br 10=20;20,21=21
σ_C-H > π_C=N > σ^*_H-O [H:13][C:12]1=CC=C[CH:10]=[N:11]1.[H:20][O@@+:21](C(=O)C)P(Br)Br>>[H+:13].[H:20][CH:10]1C=CC=[C:12]=[N:11]1.CC(=O)[O:21]P(Br)Br 10,11=10,20;12,13=11,12;20,21=21
7645

---

[H:18][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:22])[H:21])[H:20])[H:19].[H:15][C:6]([H:16])([H:17])[C:4](=[O:5])[O@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('14\tsigma\t10\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]P(Br)Br 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21](C(=O)C)P(Br)Br.[CH:11]1=CC=NC=[CH:10]1>>[H:20][CH:10]=CN=CC=[CH+:11].CC(=O)[O:21]P(Br)Br 10,11=10,20;20,21=21
7645

---

[H:11][C:1]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:5])([C:8]([H:16])([H:17])[H:18])[O-:2].[P:6]([Br:9])([Br:10])[Br:7]
('2\tsp3\tNone\t2', '6\tsigma\t7\t2') ('4\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_P-Br CC[C@H](C)[O-:10].[P:20](Br)(Br)[Br:21]>>CC[C@H](C)[O:10][P:20](Br)Br.[Br-:21] 10=20;20,21=21
σ_C-O > σ^*_P-Br CC[C@H:10](C)[O-:11].[P:20](Br)(Br)[Br:21]>>CC[C@H:10](C)[P:20](Br)Br.[O:11].[Br-:21] 10,11=10,20;20,21=21
7648

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[O:5][P:8]([Br:9])[Br:10].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_Br > σ^*_C-O CC[C@H:20](C)[O:21]P(Br)Br.[Br-:10]>>CC[C@@H:20](C)[Br:10].[O-:21]P(Br)Br 10=20;20,21=21
n_Br > σ^*_C-C C[CH2:20][C@H:21](C)OP(Br)Br.[Br-:10]>>C[CH2:20][Br:10].C[C@@H-:21]OP(Br)Br 10=20;20,21=21
7651

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[O:5][P:8]([Br:9])[Br:10].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t3\t2', '4\tsigma\t5\t2')
n_Br > σ^*_C-O CC[C@H:20](C)[O:21]P(Br)Br.[Br-:10]>>CC[C@@H:20](C)[Br:10].[O-:21]P(Br)Br 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][CH2:11][C@H:20](C)[O:21]P(Br)Br.[Br-]>>[CH3:10][C@H:20](C)[CH2+:11].[O-:21]P(Br)Br.[Br-] 10,11=10,20;20,21=21
7651

---

[H:23][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:27])[H:26])[H:25])[H:24].[H:18][C:5]([H:19])([C:6]([H:20])([H:21])[O:7][H:22])[C:4]([H:16])([H:17])[O@@+:1]([H:2])[P:8]([Br:9])[Br:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '2\tsigma\t1\t2; 8\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_H-O > σ^*_P-Br [H:20][O@+:21](CCCO)[P:22]([Br:23])Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O+:21]=[P:22]Br.[Br-:23] 10=20;20,21=21,22;22,23=23
7656

---

[H:23][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:27])[H:26])[H:25])[H:24].[H:18][C:5]([H:19])([C:6]([H:20])([H:21])[O:7][H:22])[C:4]([H:16])([H:17])[O@@+:1]([H:2])[P:8]([Br:9])[Br:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '11\tsigma\t23\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=CC=[N:10]C=C1.C(CO)C[O@@H+]P(Br)Br>>[H-:21].C1=C[N+:10]2=CC=[C:20]21.C(CO)C[O@@H+]P(Br)Br 10=20;20,21=21
7656

---

[H:23][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:27])[H:26])[H:25])[H:24].[H:18][C:5]([H:19])([C:6]([H:20])([H:21])[O:7][H:22])[C:4]([H:16])([H:17])[O@@+:1]([H:2])[P:8]([Br:9])[Br:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tpi\t12\t2; 13\tpi\t3\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]P(Br)Br 10=20;20,21=21
π_C=N > π_C=C > σ^*_H-O [H:20][O@+:21](CCCO)P(Br)Br.[CH:10]1=[CH:11][CH:12]=[N:13]C=C1>>[H:20][CH:10]1[CH:11]=[CH:12][N+:13]C=C1.C(CO)C[O:21]P(Br)Br 10,11=10,20;12,13=11,12;20,21=21
7656

---

[H:23][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:27])[H:26])[H:25])[H:24].[H:18][C:5]([H:19])([C:6]([H:20])([H:21])[O:7][H:22])[C:4]([H:16])([H:17])[O@@+:1]([H:2])[P:8]([Br:9])[Br:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('15\tpi\t14\t2; 3\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]P(Br)Br 10=20;20,21=21
n_N > π_C=C > σ^*_H-O [H:20][O@+:21](CCCO)P(Br)Br.C1=CC=[N:12][CH:11]=[CH:10]1>>[H:20][CH:10]1C=CC=[N+:12]=[CH:11]1.C(CO)C[O:21]P(Br)Br 10,11=10,20;12=11;20,21=21
7656

---

[H:10023][C:10011]1=[C:10012]([C:10013](=[N:10003][C:10014](=[C:10015]1[H:10027])[H:10026])[H:10025])[H:10024].[H:23][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:27])[H:26])[H:25])[H:24].[H:18][C:5]([H:19])([C:6]([H:20])([H:21])[O:7][H:22])[C:4]([H:16])([H:17])[O@@+:1]([H:2])[P:8]([Br:9])[Br:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10026\tsigma\t10014\t2; 10003\tpi\t10013\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)P(Br)Br.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1=CC=NC=C1.C(CO)C[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_H-C > π^*_N=C [H:20][C:21]1=CC=C[CH:23]=[N:22]1.C1=CC=[N:10]C=C1.C(CO)C[O@@H+]P(Br)Br>>[H:20][N+:10]1=CC=CC=C1.[CH-:23]1C=CC=[C:21]=[N:22]1.C(CO)C[O@@H+]P(Br)Br 10=20;20,21=21,22;22,23=23
7657

---

[H:10023][C:10011]1=[C:10012]([C:10013](=[N:10003][C:10014](=[C:10015]1[H:10027])[H:10026])[H:10025])[H:10024].[H:23][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:27])[H:26])[H:25])[H:24].[H:18][C:5]([H:19])([C:6]([H:20])([H:21])[O:7][H:22])[C:4]([H:16])([H:17])[O@@+:1]([H:2])[P:8]([Br:9])[Br:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10003\tsigma\t10014\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)P(Br)Br.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1=CC=NC=C1.C(CO)C[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_N-C C1=CC=[N:20][CH:21]=C1.C1=CC=[N:10]C=C1.C(CO)C[O@@H+]P(Br)Br>>[CH-:21]=CC=CC=[N:20][N+:10]1=CC=CC=C1.C(CO)C[O@@H+]P(Br)Br 10=20;20,21=21
7657

---

[H:10][C:2]([H:11])([C:3]([H:12])([H:13])[O:6][H:14])[C:4]([H:15])([H:16])[O:5][P:7]([Br:8])[Br:9].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t14\t2')
n_Br > σ^*_C-O C(CO)[CH2:20][O:21]P(Br)Br.[Br-:10]>>C(CO)[CH2:20][Br:10].[O-:21]P(Br)Br 10=20;20,21=21
n_Br > σ^*_O-H [H:21][O:20]CCCOP(Br)Br.[Br-:10]>>[H-:21].C(COP(Br)Br)C[O:20][Br:10] 10=20;20,21=21
7659

---

[H:10][C:2]([H:11])([C:3]([H:12])([H:13])[O:6][H:14])[C:4]([H:15])([H:16])[O:5][P:7]([Br:8])[Br:9].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_Br > σ^*_C-O C(CO)[CH2:20][O:21]P(Br)Br.[Br-:10]>>C(CO)[CH2:20][Br:10].[O-:21]P(Br)Br 10=20;20,21=21
n_P > σ^*_C-O C(CO)[CH2:20][O:21][P:10](Br)Br.[Br-]>>C(CO)[CH2:20][P+:10]([O-:21])(Br)Br.[Br-] 10=20;20,21=21
7659

---

[H:10][C:1]([H:11])([C:3]([H:12])([H:13])[O:2][H:14])[C:4]([H:15])([H:16])[Br:5].[P:6]([Br:8])([Br:9])[Br:7]
('2\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_P-Br C(C[OH:10])CBr.[P:20](Br)(Br)[Br:21]>>C(C[OH+:10][P:20](Br)Br)CBr.[Br-:21] 10=20;20,21=21
σ_O-H > σ^*_P-Br [H:11][O:10]CCCBr.[P:20](Br)(Br)[Br:21]>>[H+:11].C(C[O:10][P:20](Br)Br)CBr.[Br-:21] 10,11=10,20;20,21=21
7661

---

[H:10010][C:10001]([H:10011])([C:10003]([H:10012])([H:10013])[O:10002][H:10014])[C:10004]([H:10015])([H:10016])[Br:10005].[H:10][C:1]([H:11])([C:3]([H:12])([H:13])[O:2][H:14])[C:4]([H:15])([H:16])[Br:5].[P:6]([Br:8])([Br:9])[Br:7]
('2\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10014\t2')
n_O > σ^*_P-Br C(CO)CBr.C(C[OH:10])CBr.[P:20](Br)(Br)[Br:21]>>C(CO)CBr.C(C[OH+:10][P:20](Br)Br)CBr.[Br-:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]CCCBr.C(C[OH:10])CBr.P(Br)(Br)Br>>[H-:21].C(C[OH+:10][O:20]CCCBr)CBr.P(Br)(Br)Br 10=20;20,21=21
7662

---

[H:22][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:26])[H:25])[H:24])[H:23].[H:18][C:5]([H:19])([C:4]([H:16])([H:17])[O@@+:1]([H:2])[P:8]([Br:9])[Br:10])[C:6]([H:20])([H:21])[Br:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '26\tsigma\t15\t2; 11\tpi\t12\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCBr)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]P(Br)Br)CBr 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=C[N:10]=C[CH:23]=[CH:22]1.C(C[O@@H+]P(Br)Br)CBr>>[H:20][N+:10]1=C[CH-:23][CH:22]=[C:21]=C1.C(C[O@@H+]P(Br)Br)CBr 10=20;20,21=21,22;22,23=23
7664

---

[H:22][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:26])[H:25])[H:24])[H:23].[H:18][C:5]([H:19])([C:4]([H:16])([H:17])[O@@+:1]([H:2])[P:8]([Br:9])[Br:10])[C:6]([H:20])([H:21])[Br:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '24\tsigma\t13\t2; 12\tsigma\t23\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCBr)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]P(Br)Br)CBr 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][C:22]1=CC=C[N:10]=[C:21]1[H:20].C(C[O@@H+]P(Br)Br)CBr>>[H-:23].[H:20][N+:10]1=[C:21]=[C:22]=CC=C1.C(C[O@@H+]P(Br)Br)CBr 10=20;20,21=21,22;22,23=23
7664

---

[H:22][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:26])[H:25])[H:24])[H:23].[H:18][C:5]([H:19])([C:4]([H:16])([H:17])[O@@+:1]([H:2])[P:8]([Br:9])[Br:10])[C:6]([H:20])([H:21])[Br:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('13\tsigma\t12\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCBr)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]P(Br)Br)CBr 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21](CCCBr)P(Br)Br.C1=[CH:11][CH:10]=NC=C1>>[H:20][CH:10]=NC=CC=[CH+:11].C(C[O:21]P(Br)Br)CBr 10,11=10,20;20,21=21
7664

---

[H:22][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:26])[H:25])[H:24])[H:23].[H:18][C:5]([H:19])([C:4]([H:16])([H:17])[O@+:1]([H:2])[P:8]([Br:9])[Br:10])[C:6]([H:20])([H:21])[Br:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '6\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCBr)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]P(Br)Br)CBr 10=20;20,21=21
n_N > σ^*_C-C C1=CC=[N:10]C=C1.[CH2:21](C[O@H+]P(Br)Br)[CH2:20]Br>>[CH2-:21]C[O@H+]P(Br)Br.C1=CC=[N+:10](C=C1)[CH2:20]Br 10=20;20,21=21
7669

---

[H:22][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:26])[H:25])[H:24])[H:23].[H:18][C:5]([H:19])([C:4]([H:16])([H:17])[O@+:1]([H:2])[P:8]([Br:9])[Br:10])[C:6]([H:20])([H:21])[Br:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '23\tsigma\t12\t2; 11\tsigma\t15\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCBr)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]P(Br)Br)CBr 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C[N:10]=C1.C(C[O@H+]P(Br)Br)CBr>>[H:20][N+:10](=C[C:21]#[CH:22])C=[CH-:23].C(C[O@H+]P(Br)Br)CBr 10=20;20,21=21,22;22,23=23
7669

---

[H:22][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:26])[H:25])[H:24])[H:23].[H:18][C:5]([H:19])([C:4]([H:16])([H:17])[O@+:1]([H:2])[P:8]([Br:9])[Br:10])[C:6]([H:20])([H:21])[Br:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('8\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCBr)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]P(Br)Br)CBr 10=20;20,21=21
n_P > σ^*_H-O [H:20][O@@+:21](CCCBr)[P:10](Br)Br.C1=CC=NC=C1>>[H:20][P+:10]([O:21]CCCBr)(Br)Br.C1=CC=NC=C1 10=20;20,21=21
7669

---

[H:22][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:26])[H:25])[H:24])[H:23].[H:18][C:5]([H:19])([C:4]([H:16])([H:17])[O@+:1]([H:2])[P:8]([Br:9])[Br:10])[C:6]([H:20])([H:21])[Br:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('15\tpi\t14\t2; 3\tpi\t13\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCBr)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]P(Br)Br)CBr 10=20;20,21=21
π_N=C > π_C=C > σ^*_H-O [H:20][O@@+:21](CCCBr)P(Br)Br.C1=C[CH:13]=[N:12][CH:11]=[CH:10]1>>[H:20][CH:10]1C=C[CH+:13][N:12]=[CH:11]1.C(C[O:21]P(Br)Br)CBr 10,11=10,20;12,13=11,12;20,21=21
7669

---

[H:22][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:26])[H:25])[H:24])[H:23].[H:18][C:5]([H:19])([C:4]([H:16])([H:17])[O@+:1]([H:2])[P:8]([Br:9])[Br:10])[C:6]([H:20])([H:21])[Br:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('25\tsigma\t14\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCBr)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]P(Br)Br)CBr 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CC=CC=N1.[H:20][O@@+:21](CCCBr)P(Br)Br>>[H:10][H:20].C1=CC=N[C+:11]=C1.C(C[O:21]P(Br)Br)CBr 10,11=10,20;20,21=21
7669

---

[H:23][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:27])[H:26])[H:25])[H:24].[H:18][C:5]([H:19])([C:6]([H:20])([H:21])[O:7][H:22])[C:4]([H:16])([H:17])[O@+:1]([H:2])[P:8]([Br:9])[Br:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '27\tsigma\t15\t2; 11\tpi\t12\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=C[N:10]=C[CH:23]=[CH:22]1.C(CO)C[O@H+]P(Br)Br>>[H:20][N+:10]1=C[CH-:23][CH:22]=[C:21]=C1.C(CO)C[O@H+]P(Br)Br 10=20;20,21=21,22;22,23=23
7672

---

[H:23][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:27])[H:26])[H:25])[H:24].[H:18][C:5]([H:19])([C:6]([H:20])([H:21])[O:7][H:22])[C:4]([H:16])([H:17])[O@+:1]([H:2])[P:8]([Br:9])[Br:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '15\tsigma\t27\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=C[N:10]=CC=C1.C(CO)C[O@H+]P(Br)Br>>[H-:21].C1=C[C:20]2=C[N+:10]2=C1.C(CO)C[O@H+]P(Br)Br 10=20;20,21=21
7672

---

[H:23][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:27])[H:26])[H:25])[H:24].[H:18][C:5]([H:19])([C:6]([H:20])([H:21])[O:7][H:22])[C:4]([H:16])([H:17])[O@+:1]([H:2])[P:8]([Br:9])[Br:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('20\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]P(Br)Br 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](CC[O@+:21]([H:20])P(Br)Br)O.C1=CC=NC=C1>>[H:10][H:20].C1=CC=NC=C1.C(C[O:21]P(Br)Br)[CH+:11]O 10,11=10,20;20,21=21
7672

---

[H:14]/[C:3](=[C:4](/[H:15])\[C:5]([H:16])([H:17])[O-:2])/[C:1]([H:11])([H:12])[H:13].[Na+:8].[P:6]([Br:9])([Br:10])[Br:7]
('2\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsp3\tNone\t2', '15\tsigma\t4\t2')
n_O > σ^*_P-Br C/C=C/C[O-:10].[Na+].[P:20](Br)(Br)[Br:21]>>C/C=C/C[O:10][P:20](Br)Br.[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20]/[C:21](=C\C)/C[O-:10].[Na+].P(Br)(Br)Br>>[H:20][O:10]C/[C-:21]=C/C.[Na+].P(Br)(Br)Br 10=20;20,21=21
7675

---

[H:14]/[C:3](=[C:4](/[H:15])\[C:5]([H:16])([H:17])[O-:2])/[C:1]([H:11])([H:12])[H:13].[Na+:8].[P:6]([Br:9])([Br:10])[Br:7]
('2\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tsigma\t1\t2', '6\tsigma\t7\t2')
n_O > σ^*_P-Br C/C=C/C[O-:10].[Na+].[P:20](Br)(Br)[Br:21]>>C/C=C/C[O:10][P:20](Br)Br.[Na+].[Br-:21] 10=20;20,21=21
σ_H-C > σ^*_P-Br [H:10][CH2:11]/C=C/C[O-].[Na+].[P:20](Br)(Br)[Br:21]>>[H:10][P:20](Br)Br.[CH2+:11]/C=C/C[O-].[Na+].[Br-:21] 10,11=10,20;20,21=21
7675

---

[H:13]/[C:3](=[C:6](/[H:14])\[C:4]([H:15])([H:16])[O:5][P:7]([Br:8])[Br:9])/[C:2]([H:10])([H:11])[H:12].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tsigma\t3\t2; 6\tsigma\t4\t2')
n_Br > σ^*_C-O C/C=C/[CH2:20][O:21]P(Br)Br.[Br-:10]>>C/C=C/[CH2:20][Br:10].[O-:21]P(Br)Br 10=20;20,21=21
n_Br > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=[CH:22]\[CH2:23]OP(Br)Br)/C.[Br-:10]>>[H:20][Br:10].C[C:21]#[CH:22].[CH2-:23]OP(Br)Br 10=20;20,21=21,22;22,23=23
7678

---

[H:13]/[C:3](=[C:6](/[H:14])\[C:4]([H:15])([H:16])[O:5][P:7]([Br:8])[Br:9])/[C:2]([H:10])([H:11])[H:12].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t14\t2')
n_Br > σ^*_C-O C/C=C/[CH2:20][O:21]P(Br)Br.[Br-:10]>>C/C=C/[CH2:20][Br:10].[O-:21]P(Br)Br 10=20;20,21=21
n_Br > σ^*_C-H [H:21]/[C:20](=C\C)/COP(Br)Br.[Br-:10]>>[H-:21].C/C=[C:20](/COP(Br)Br)\[Br:10] 10=20;20,21=21
7678

---

[H:13]/[C:3](=[C:6](/[H:14])\[C:4]([H:15])([H:16])[O:5][P:7]([Br:8])[Br:9])/[C:2]([H:10])([H:11])[H:12].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t8\t2', '4\tsigma\t5\t2')
n_Br > σ^*_C-O C/C=C/[CH2:20][O:21]P(Br)Br.[Br-:10]>>C/C=C/[CH2:20][Br:10].[O-:21]P(Br)Br 10=20;20,21=21
σ_P-Br > σ^*_C-O C/C=C/[CH2:20][O:21][P:10]([Br:11])Br.[Br-]>>C/C=C/[CH2:20][P:10]([O-:21])Br.[Br-].[Br+:11] 10,11=10,20;20,21=21
7678

---

[H:13][C:2]([H:14])([C:4]([H:15])([H:16])[O:5][S:3](=[O:6])(=[O:7])[C:8]([F:9])([F:10])[F:11])[O:12][H:17].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('9\tsigma\t8\t2', '4\tsigma\t5\t2')
n_Br > σ^*_C-O C([CH2:20][O:21]S(=O)(=O)C(F)(F)F)O.[Br-:10]>>C([CH2:20][Br:10])O.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_F-C > σ^*_C-O C([CH2:20][O:21]S(=O)(=O)[C:11]([F:10])(F)F)O.[Br-]>>C([CH2:20][F:10])O.[C+:11](F)(F)S(=O)(=O)[O-:21].[Br-] 10,11=10,20;20,21=21
7680

---

[H:9][C:1]([H:10])([C:3]([H:11])([H:12])[Br:4])[O:2][H:13].[P:6]([Br:5])([Br:8])[Br:7]
('2\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_P-Br C(CBr)[OH:10].[P:20](Br)(Br)[Br:21]>>C(CBr)[OH+:10][P:20](Br)Br.[Br-:21] 10=20;20,21=21
n_O > σ^*_C-Br C([CH2:20][Br:21])[OH:10].P(Br)(Br)Br>>C1[CH2:20][OH+:10]1.P(Br)(Br)Br.[Br-:21] 10=20;20,21=21
7682

---

[H:10009][C:10001]([H:10010])([C:10003]([H:10011])([H:10012])[Br:10004])[O:10002][H:10013].[H:9][C:1]([H:10])([C:3]([H:11])([H:12])[Br:4])[O:2][H:13].[P:6]([Br:5])([Br:8])[Br:7]
('2\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_P-Br C(CBr)O.C(CBr)[OH:10].[P:20](Br)(Br)[Br:21]>>C(CBr)O.C(CBr)[OH+:10][P:20](Br)Br.[Br-:21] 10=20;20,21=21
n_O > σ^*_O-C [CH2:21](CBr)[OH:20].C(CBr)[OH:10].P(Br)(Br)Br>>[CH2-:21]CBr.C(CBr)[OH+:10][OH:20].P(Br)(Br)Br 10=20;20,21=21
7683

---

[H:19][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:23])[H:22])[H:21])[H:20].[H:15][C:4]([H:16])([C:5]([H:17])([H:18])[Br:6])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '1\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCBr)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CBr)[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_O-H [H:21][O@+:20](CCBr)P(Br)Br.C1=CC=[N:10]C=C1>>[H-:21].C1=CC=[N+:10](C=C1)[O@@+:20](CCBr)P(Br)Br 10=20;20,21=21
7685

---

[H:19][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:23])[H:22])[H:21])[H:20].[H:15][C:4]([H:16])([C:5]([H:17])([H:18])[Br:6])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '1\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCBr)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CBr)[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_O-C C1=CC=[N:10]C=C1.[CH2:21](CBr)[O@@H+:20]P(Br)Br>>[CH2-:21]CBr.C1=CC=[N+:10](C=C1)[O@H+:20]P(Br)Br 10=20;20,21=21
7685

---

[H:19][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:23])[H:22])[H:21])[H:20].[H:15][C:4]([H:16])([C:5]([H:17])([H:18])[Br:6])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '5\tsigma\t17\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCBr)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CBr)[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20](C[O@@H+]P(Br)Br)Br.C1=CC=[N:10]C=C1>>[H-:21].C1=CC=[N+:10](C=C1)[CH:20](C[O@@H+]P(Br)Br)Br 10=20;20,21=21
7685

---

[H:19][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:23])[H:22])[H:21])[H:20].[H:15][C:4]([H:16])([C:5]([H:17])([H:18])[Br:6])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '20\tsigma\t11\t2; 10\tsigma\t14\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCBr)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CBr)[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C[N:10]=C1.C(CBr)[O@@H+]P(Br)Br>>[H:20][N+:10](=C[C:21]#[CH:22])C=[CH-:23].C(CBr)[O@@H+]P(Br)Br 10=20;20,21=21,22;22,23=23
7685

---

[H:19][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:23])[H:22])[H:21])[H:20].[H:15][C:4]([H:16])([C:5]([H:17])([H:18])[Br:6])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '22\tsigma\t13\t2; 14\tsigma\t10\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCBr)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CBr)[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=CC=[N:10]1.C(CBr)[O@@H+]P(Br)Br>>[H:20][N+:10](=CC=[CH-:23])[C:21]#[CH:22].C(CBr)[O@@H+]P(Br)Br 10=20;20,21=21,22;22,23=23
7685

---

[H:19][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:23])[H:22])[H:21])[H:20].[H:15][C:4]([H:16])([C:5]([H:17])([H:18])[Br:6])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '21\tsigma\t12\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCBr)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CBr)[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=[N:10]C=CC=C1.C(CBr)[O@@H+]P(Br)Br>>[H:20][N+:10]1=[C-:21]C=CC=C1.C(CBr)[O@@H+]P(Br)Br 10=20;20,21=21
7685

---

[H:19][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:23])[H:22])[H:21])[H:20].[H:15][C:4]([H:16])([C:5]([H:17])([H:18])[Br:6])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t14\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCBr)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CBr)[O:21]P(Br)Br 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21](CCBr)P(Br)Br.[CH:10]1=CC=NC=[CH:11]1>>[H:20][CH:10]=CC=NC=[CH+:11].C(CBr)[O:21]P(Br)Br 10,11=10,20;20,21=21
7685

---

[H:19][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:23])[H:22])[H:21])[H:20].[H:15][C:4]([H:16])([C:5]([H:17])([H:18])[Br:6])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('13\tpi\t14\t2; 10\tsigma\t19\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCBr)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CBr)[O:21]P(Br)Br 10=20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][C:12]1=CC=N[CH:10]=[CH:11]1.[H:20][O@+:21](CCBr)P(Br)Br>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CC=N1.C(CBr)[O:21]P(Br)Br 10,11=10,20;12,13=11,12;20,21=21
7685

---

[H:19][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:23])[H:22])[H:21])[H:20].[H:15][C:4]([H:16])([C:5]([H:17])([H:18])[Br:6])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tpi\t12\t2; 11\tpi\t10\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCBr)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CBr)[O:21]P(Br)Br 10=20;20,21=21
π_C=C > π_N=C > σ^*_H-O [H:20][O@+:21](CCBr)P(Br)Br.[CH:13]1=[CH:12][CH:11]=[N:10]C=C1>>[H:20][N:10]1[CH:11]=[CH:12][CH+:13]C=C1.C(CBr)[O:21]P(Br)Br 10,11=10,20;12,13=11,12;20,21=21
7685

---

[H:19][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:23])[H:22])[H:21])[H:20].[H:15][C:4]([H:16])([C:5]([H:17])([H:18])[Br:6])[O@@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('14\tpi\t13\t2; 3\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCBr)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CBr)[O:21]P(Br)Br 10=20;20,21=21
n_N > π_C=C > σ^*_H-O [H:20][O@+:21](CCBr)P(Br)Br.C1=CC=[N:12][CH:11]=[CH:10]1>>[H:20][CH:10]1C=CC=[N+:12]=[CH:11]1.C(CBr)[O:21]P(Br)Br 10,11=10,20;12=11;20,21=21
7685

---

[H:11][C:4]([H:12])([C:2]([H:9])([H:10])[Br:8])[O:5][P:3]([Br:6])[Br:7].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t11\t2')
n_Br > σ^*_C-O [CH2:20](CBr)[O:21]P(Br)Br.[Br-:10]>>[CH2:20](CBr)[Br:10].[O-:21]P(Br)Br 10=20;20,21=21
n_Br > σ^*_C-H [H:21][CH:20](CBr)OP(Br)Br.[Br-:10]>>[H-:21].C([CH:20](OP(Br)Br)[Br:10])Br 10=20;20,21=21
7688

---

[H:19][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:23])[H:22])[H:21])[H:20].[H:15][C:4]([H:16])([C:5]([H:17])([H:18])[Br:6])[O@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '22\tsigma\t13\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCBr)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CBr)[O:21]P(Br)Br 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=CC=CC=[N:10]1.C(CBr)[O@H+]P(Br)Br>>[H:20][N+:10]1=CC=CC=[C-:21]1.C(CBr)[O@H+]P(Br)Br 10=20;20,21=21
7690

---

[H:19][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:23])[H:22])[H:21])[H:20].[H:10015][C:10004]([H:10016])([C:10005]([H:10017])([H:10018])[Br:10006])[O@+:10001]([H:10002])[P:10007]([Br:10008])[Br:10009].[H:15][C:4]([H:16])([C:5]([H:17])([H:18])[Br:6])[O@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10004\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCBr)P(Br)Br.C1=CC=[N:10]C=C1.C(CBr)[O@H+]P(Br)Br>>[H:20][N+:10]1=CC=CC=C1.C(CBr)[O@H+]P(Br)Br.C(CBr)[O:21]P(Br)Br 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@@+:21](CCBr)P(Br)Br.C1=CC=NC=C1.[CH2:11](CBr)[O@H+:10]P(Br)Br>>[H][O@@+:10]([H:20])P(Br)Br.[CH2+:11]CBr.C1=CC=NC=C1.C(CBr)[O:21]P(Br)Br 10,11=10,20;20,21=21
7692

---

[H:19][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:23])[H:22])[H:21])[H:20].[H:10015][C:10004]([H:10016])([C:10005]([H:10017])([H:10018])[Br:10006])[O@+:10001]([H:10002])[P:10007]([Br:10008])[Br:10009].[H:15][C:4]([H:16])([C:5]([H:17])([H:18])[Br:6])[O@+:1]([H:2])[P:7]([Br:8])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10007\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCBr)P(Br)Br.C1=CC=[N:10]C=C1.C(CBr)[O@H+]P(Br)Br>>[H:20][N+:10]1=CC=CC=C1.C(CBr)[O@H+]P(Br)Br.C(CBr)[O:21]P(Br)Br 10=20;20,21=21
σ_O-P > σ^*_H-O [H:20][O@@+:21](CCBr)P(Br)Br.C1=CC=NC=C1.C(CBr)[O@H+:10][P:11](Br)Br>>[H][O@@+:10]([H:20])CCBr.C1=CC=NC=C1.C(CBr)[O:21]P(Br)Br.[P+:11](Br)Br 10,11=10,20;20,21=21
7692

---

[H:22][c:6]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:2]([H:19])([H:20])[H:21])[H:25])[H:24])[S:11](=[O:12])(=[O:13])[O:5][C@:4]([H:14])([C:15]([H:26])([H:27])[H:28])[C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O:18][H:33])[H:23].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '7\tsigma\t23\t2')
n_Br > σ^*_C-O Cc1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Br-:10]>>Cc1ccc(cc1)S(=O)(=O)[O-:21].C[C@@H:20](CCO)[Br:10] 10=20;20,21=21
n_Br > σ^*_C-H [H:21][c:20]1cc(ccc1S(=O)(=O)O[C@H](C)CCO)C.[Br-:10]>>[H-:21].Cc1ccc([c:20](c1)[Br:10])S(=O)(=O)O[C@H](C)CCO 10=20;20,21=21
7693

---

[H:22][c:6]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:2]([H:19])([H:20])[H:21])[H:25])[H:24])[S:11](=[O:12])(=[O:13])[O:5][C@:4]([H:14])([C:15]([H:26])([H:27])[H:28])[C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O:18][H:33])[H:23].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '24\tsigma\t9\t2; 8\tsigma\t7\t2')
n_Br > σ^*_C-O Cc1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Br-:10]>>Cc1ccc(cc1)S(=O)(=O)[O-:21].C[C@@H:20](CCO)[Br:10] 10=20;20,21=21
n_Br > σ^*_H-C > σ^*_C:C [H:20][c:21]1cc(c[cH:23][c:22]1S(=O)(=O)O[C@H](C)CCO)C.[Br-:10]>>[H:20][Br:10].Cc1c[cH-:23][c:22]([c:21]c1)S(=O)(=O)O[C@H](C)CCO 10=20;20,21=21,22;22,23=23
7693

---

[H:22][c:6]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:2]([H:19])([H:20])[H:21])[H:25])[H:24])[S:11](=[O:12])(=[O:13])[O:5][C@:4]([H:14])([C:15]([H:26])([H:27])[H:28])[C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O:18][H:33])[H:23].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tpi\t10\t2; 9\tpi\t8\t2')
n_Br > σ^*_C-O Cc1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Br-:10]>>Cc1ccc(cc1)S(=O)(=O)[O-:21].C[C@@H:20](CCO)[Br:10] 10=20;20,21=21
n_Br > π^*_C-C > π^*_C-C C[c:20]1cc[c:23]([cH:22][cH:21]1)S(=O)(=O)O[C@H](C)CCO.[Br-:10]>>[cH:22]=[cH:21].C[c:20](=cc=[c-:23]S(=O)(=O)O[C@H](C)CCO)[Br:10] 10=20;20,21=21,22;22,23=23
7693

---

[H:22][c:6]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:2]([H:19])([H:20])[H:21])[H:25])[H:24])[S:11](=[O:12])(=[O:13])[O:5][C@:4]([H:14])([C:15]([H:26])([H:27])[H:28])[C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O:18][H:33])[H:23].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '15\tsigma\t4\t2')
n_Br > σ^*_C-O Cc1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Br-:10]>>Cc1ccc(cc1)S(=O)(=O)[O-:21].C[C@@H:20](CCO)[Br:10] 10=20;20,21=21
n_Br > σ^*_C-C Cc1ccc(cc1)S(=O)(=O)O[C@H:21]([CH3:20])CCO.[Br-:10]>>Cc1ccc(cc1)S(=O)(=O)O[C@@H-:21]CCO.[CH3:20][Br:10] 10=20;20,21=21
7693

---

[H:22][c:6]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:2]([H:19])([H:20])[H:21])[H:25])[H:24])[S:11](=[O:12])(=[O:13])[O:5][C@:4]([H:14])([C:15]([H:26])([H:27])[H:28])[C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O:18][H:33])[H:23].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '14\tsigma\t4\t2; 16\tsigma\t17\t2')
n_Br > σ^*_C-O Cc1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Br-:10]>>Cc1ccc(cc1)S(=O)(=O)[O-:21].C[C@@H:20](CCO)[Br:10] 10=20;20,21=21
n_Br > σ^*_H-C > σ^*_C-C [H:20][C@@:21](C)([CH2:22][CH2:23]O)OS(=O)(=O)c1ccc(cc1)C.[Br-:10]>>[H:20][Br:10].Cc1ccc(cc1)S(=O)(=O)O[C@@:21](=[CH2:22])C.[CH2-:23]O 10=20;20,21=21,22;22,23=23
7693

---

[H:22][c:6]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:2]([H:19])([H:20])[H:21])[H:25])[H:24])[S:11](=[O:12])(=[O:13])[O:5][C@:4]([H:14])([C:15]([H:26])([H:27])[H:28])[C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O:18][H:33])[H:23].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsigma\t7\t2', '4\tsigma\t5\t2')
n_Br > σ^*_C-O Cc1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Br-:10]>>Cc1ccc(cc1)S(=O)(=O)[O-:21].C[C@@H:20](CCO)[Br:10] 10=20;20,21=21
σ_C:C > σ^*_C-O Cc1c[cH:11][c:10](cc1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Br-]>>Cc1cc[c:10]([cH+:11]c1)([C@@H:20](C)CCO)S(=O)(=O)[O-:21].[Br-] 10,11=10,20;20,21=21
7693

---

[H:22][c:6]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:2]([H:19])([H:20])[H:21])[H:25])[H:24])[S:11](=[O:12])(=[O:13])[O:5][C@:4]([H:14])([C:15]([H:26])([H:27])[H:28])[C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O:18][H:33])[H:23].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('9\tpi\t8\t2', '4\tsigma\t5\t2')
n_Br > σ^*_C-O Cc1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Br-:10]>>Cc1ccc(cc1)S(=O)(=O)[O-:21].C[C@@H:20](CCO)[Br:10] 10=20;20,21=21
π_C-C > σ^*_C-O Cc1cc[c:11]([cH:10]c1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Br-]>>Cc(=cc=[c+:11]S(=O)(=O)[O-:21])c=[cH:10][C@@H:20](C)CCO.[Br-] 10,11=10,20;20,21=21
7693

---

[H:22][c:6]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:2]([H:19])([H:20])[H:21])[H:25])[H:24])[S:11](=[O:12])(=[O:13])[O:5][C@:4]([H:14])([C:15]([H:26])([H:27])[H:28])[C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O:18][H:33])[H:23].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('12\tpi\t11\t2', '4\tsigma\t5\t2')
n_Br > σ^*_C-O Cc1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Br-:10]>>Cc1ccc(cc1)S(=O)(=O)[O-:21].C[C@@H:20](CCO)[Br:10] 10=20;20,21=21
π_O=S > σ^*_C-O Cc1ccc(cc1)[S:11](=[O:10])(=O)[O:21][C@H:20](C)CCO.[Br-]>>Cc1ccc(cc1)[S+:11](=O)([O-:21])[O:10][C@@H:20](C)CCO.[Br-] 10,11=10,20;20,21=21
7693

---

[H:22][c:6]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:2]([H:19])([H:20])[H:21])[H:25])[H:24])[S:11](=[O:12])(=[O:13])[O:5][C@:4]([H:14])([C:15]([H:26])([H:27])[H:28])[C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O:18][H:33])[H:23].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('18\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_Br > σ^*_C-O Cc1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Br-:10]>>Cc1ccc(cc1)S(=O)(=O)[O-:21].C[C@@H:20](CCO)[Br:10] 10=20;20,21=21
n_O > σ^*_C-O Cc1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CC[OH:10].[Br-]>>Cc1ccc(cc1)S(=O)(=O)[O-:21].C[C@H:20]1CC[OH+:10]1.[Br-] 10=20;20,21=21
7693

---

[H:10022][c:10006]1[c:10007]([c:10008]([c:10009]([c:10010]([c:10003]1[C:10002]([H:10019])([H:10020])[H:10021])[H:10025])[H:10024])[S:10011](=[O:10012])(=[O:10013])[O:10005][C@:10004]([H:10014])([C:10015]([H:10026])([H:10027])[H:10028])[C:10016]([H:10029])([H:10030])[C:10017]([H:10031])([H:10032])[O:10018][H:10033])[H:10023].[H:22][c:6]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:2]([H:19])([H:20])[H:21])[H:25])[H:24])[S:11](=[O:12])(=[O:13])[O:5][C@:4]([H:14])([C:15]([H:26])([H:27])[H:28])[C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O:18][H:33])[H:23].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10014\t2', '4\tsigma\t5\t2')
n_Br > σ^*_C-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.Cc1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Br-:10]>>Cc1ccc(cc1)S(=O)(=O)[O-:21].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.C[C@@H:20](CCO)[Br:10] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][C@@:10](C)(CCO)OS(=O)(=O)c1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Br-]>>[H+:11].Cc1ccc(cc1)S(=O)(=O)[O-:21].Cc1ccc(cc1)S(=O)(=O)O[C@:10](C)(CCO)[C@@H:20](C)CCO.[Br-] 10,11=10,20;20,21=21
7694

---

[H:12][C:1]([H:13])([H:14])[C@@:3]([H:4])([C:5]([H:15])([H:16])[C:8]([H:17])([H:18])[O:2][H:19])[Br:9].[P:6]([Br:10])([Br:11])[Br:7]
('2\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_P-Br C[C@@H](CC[OH:10])Br.[P:20](Br)(Br)[Br:21]>>C[C@@H](CC[OH+:10][P:20](Br)Br)Br.[Br-:21] 10=20;20,21=21
σ_O-H > σ^*_P-Br [H:11][O:10]CC[C@H](C)Br.[P:20](Br)(Br)[Br:21]>>[H+:11].C[C@@H](CC[O:10][P:20](Br)Br)Br.[Br-:21] 10,11=10,20;20,21=21
7695

---

[H:12][C:1]([H:13])([H:14])[C@@:3]([H:4])([C:5]([H:15])([H:16])[C:8]([H:17])([H:18])[O:2][H:19])[Br:9].[P:6]([Br:10])([Br:11])[Br:7]
('2\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t1\t2', '6\tsigma\t7\t2')
n_O > σ^*_P-Br C[C@@H](CC[OH:10])Br.[P:20](Br)(Br)[Br:21]>>C[C@@H](CC[OH+:10][P:20](Br)Br)Br.[Br-:21] 10=20;20,21=21
σ_H-C > σ^*_P-Br [H:10][CH2:11][C@@H](CCO)Br.[P:20](Br)(Br)[Br:21]>>[H:10][P:20](Br)Br.[CH2+:11][C@@H](CCO)Br.[Br-:21] 10,11=10,20;20,21=21
7695

---

[H:12][C:1]([H:13])([H:14])[C@@:3]([H:4])([C:5]([H:15])([H:16])[C:8]([H:17])([H:18])[O:2][H:19])[Br:9].[P:6]([Br:10])([Br:11])[Br:7]
('2\tsp3\tNone\t2', '6\tsigma\t7\t2') ('15\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_P-Br C[C@@H](CC[OH:10])Br.[P:20](Br)(Br)[Br:21]>>C[C@@H](CC[OH+:10][P:20](Br)Br)Br.[Br-:21] 10=20;20,21=21
σ_H-C > σ^*_P-Br [H:10][CH:11](CO)[C@H](C)Br.[P:20](Br)(Br)[Br:21]>>[H:10][P:20](Br)Br.C[C@@H]([CH+:11]CO)Br.[Br-:21] 10,11=10,20;20,21=21
7695

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C@@:6]([H:7])([C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[P:10]([Br:11])[Br:12])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '4\tsigma\t18\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@H](C)Br)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]P(Br)Br)Br 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20](C[C@H](C)Br)[O@@H+]P(Br)Br.C1=CC=[N:10]C=C1>>[H-:21].C[C@@H](C[CH:20]([N+:10]1=CC=CC=C1)[O@@H+]P(Br)Br)Br 10=20;20,21=21
7698

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C@@:6]([H:7])([C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[P:10]([Br:11])[Br:12])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '15\tsigma\t27\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@H](C)Br)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]P(Br)Br)Br 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=[N:10]C=CC=C1.C[C@@H](CC[O@@H+]P(Br)Br)Br>>[H-:21].C[C@@H](CC[O@@H+]P(Br)Br)Br.C1=C[C:20]#[N+:10]C=C1 10=20;20,21=21
7698

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C@@:6]([H:7])([C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[P:10]([Br:11])[Br:12])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '25\tsigma\t13\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@H](C)Br)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]P(Br)Br)Br 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=CC=[N:10]C=C1.C[C@@H](CC[O@@H+]P(Br)Br)Br>>[H:20][N+:10]1=CC=[C-:21]C=C1.C[C@@H](CC[O@@H+]P(Br)Br)Br 10=20;20,21=21
7698

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C@@:6]([H:7])([C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[P:10]([Br:11])[Br:12])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '27\tsigma\t15\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@H](C)Br)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]P(Br)Br)Br 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=[N:10]C=CC=C1.C[C@@H](CC[O@@H+]P(Br)Br)Br>>[H:20][N+:10]1=[C-:21]C=CC=C1.C[C@@H](CC[O@@H+]P(Br)Br)Br 10=20;20,21=21
7698

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C@@:6]([H:7])([C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[P:10]([Br:11])[Br:12])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsigma\t16\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@H](C)Br)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]P(Br)Br)Br 10=20;20,21=21
σ_N-C > σ^*_H-O [H:20][O@+:21](CC[C@H](C)Br)P(Br)Br.C1=CC=[N:10][CH:11]=C1>>[H:20][N:10]=CC=CC=[CH+:11].C[C@@H](CC[O:21]P(Br)Br)Br 10,11=10,20;20,21=21
7698

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:10022][C:10008]([H:10023])([H:10024])[C@@:10006]([H:10007])([C:10005]([H:10020])([H:10021])[C:10004]([H:10018])([H:10019])[O@@+:10001]([H:10002])[P:10010]([Br:10011])[Br:10012])[Br:10009].[H:22][C:8]([H:23])([H:24])[C@@:6]([H:7])([C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[P:10]([Br:11])[Br:12])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10010\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@H](C)Br)P(Br)Br.C[C@@H](CC[O@@H+]P(Br)Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O@@H+]P(Br)Br)Br.C[C@@H](CC[O:21]P(Br)Br)Br 10=20;20,21=21
σ_O-P > σ^*_H-O [H:20][O@+:21](CC[C@H](C)Br)P(Br)Br.C[C@@H](CC[O@@H+:10][P:11](Br)Br)Br.C1=CC=NC=C1>>[H][O@+:10]([H:20])CC[C@H](C)Br.C[C@@H](CC[O:21]P(Br)Br)Br.C1=CC=NC=C1.[P+:11](Br)Br 10,11=10,20;20,21=21
7700

---

[H:12][C:2]([H:13])([H:14])[C@@:3]([H:6])([C:7]([H:15])([H:16])[C:4]([H:17])([H:18])[O:5][P:8]([Br:9])[Br:10])[Br:11].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '12\tsigma\t2\t2; 3\tsigma\t11\t2')
n_Br > σ^*_C-O C[C@@H](C[CH2:20][O:21]P(Br)Br)Br.[Br-:10]>>C[C@@H](C[CH2:20][Br:10])Br.[O-:21]P(Br)Br 10=20;20,21=21
n_Br > σ^*_H-C > σ^*_C-Br [H:20][CH2:21][C@@H:22](CCOP(Br)Br)[Br:23].[Br-:10]>>[H:20][Br:10].[CH2:21]=[C@H:22]CCOP(Br)Br.[Br-:23] 10=20;20,21=21,22;22,23=23
7701

---

[H:12][C:2]([H:13])([H:14])[C@@:3]([H:6])([C:7]([H:15])([H:16])[C:4]([H:17])([H:18])[O:5][P:8]([Br:9])[Br:10])[Br:11].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t3\t2')
n_Br > σ^*_C-O C[C@@H](C[CH2:20][O:21]P(Br)Br)Br.[Br-:10]>>C[C@@H](C[CH2:20][Br:10])Br.[O-:21]P(Br)Br 10=20;20,21=21
n_Br > σ^*_Br-C C[C@@H:21](CCOP(Br)Br)[Br:20].[Br-:10]>>C[C@H-:21]CCOP(Br)Br.[Br:20][Br:10] 10=20;20,21=21
7701

---

[H:12][C:2]([H:13])([H:14])[C@@:3]([H:6])([C:7]([H:15])([H:16])[C:4]([H:17])([H:18])[O:5][P:8]([Br:9])[Br:10])[Br:11].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t6\t2', '4\tsigma\t5\t2')
n_Br > σ^*_C-O C[C@@H](C[CH2:20][O:21]P(Br)Br)Br.[Br-:10]>>C[C@@H](C[CH2:20][Br:10])Br.[O-:21]P(Br)Br 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][C@:10](C)(C[CH2:20][O:21]P(Br)Br)Br.[Br-]>>[H+:11].C[C@@:10]1(C[CH2:20]1)Br.[O-:21]P(Br)Br.[Br-] 10,11=10,20;20,21=21
7701

---

[H:12][C:2]([H:13])([H:14])[C@@:3]([H:6])([C:7]([H:15])([H:16])[C:4]([H:17])([H:18])[O:5][P:8]([Br:9])[Br:10])[Br:11].[Br-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('12\tsigma\t2\t2', '4\tsigma\t5\t2')
n_Br > σ^*_C-O C[C@@H](C[CH2:20][O:21]P(Br)Br)Br.[Br-:10]>>C[C@@H](C[CH2:20][Br:10])Br.[O-:21]P(Br)Br 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@@H](C[CH2:20][O:21]P(Br)Br)Br.[Br-]>>[H:10][CH2:20]C[C@H]([CH2+:11])Br.[O-:21]P(Br)Br.[Br-] 10,11=10,20;20,21=21
7701

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C@@:6]([H:7])([C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@+:1]([H:2])[P:10]([Br:11])[Br:12])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '20\tsigma\t5\t2; 4\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@H](C)Br)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]P(Br)Br)Br 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]([CH2:22][O@H+:23]P(Br)Br)[C@H](C)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H]([CH:21]=[CH2:22])Br.[OH:23]P(Br)Br 10=20;20,21=21,22;22,23=23
7703

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C@@:6]([H:7])([C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@+:1]([H:2])[P:10]([Br:11])[Br:12])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '7\tsigma\t6\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@H](C)Br)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]P(Br)Br)Br 10=20;20,21=21
n_N > σ^*_H-C [H:20][C@:21](C)(CC[O@H+]P(Br)Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@-:21](CC[O@H+]P(Br)Br)Br 10=20;20,21=21
7703

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C@@:6]([H:7])([C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@+:1]([H:2])[P:10]([Br:11])[Br:12])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('13\tsigma\t17\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@H](C)Br)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]P(Br)Br)Br 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21](CC[C@H](C)Br)P(Br)Br.[CH:10]1=CC=NC=[CH:11]1>>[H:20][CH:10]=CC=NC=[CH+:11].C[C@@H](CC[O:21]P(Br)Br)Br 10,11=10,20;20,21=21
7703

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C@@:6]([H:7])([C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@+:1]([H:2])[P:10]([Br:11])[Br:12])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('16\tpi\t17\t2; 13\tpi\t14\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@H](C)Br)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]P(Br)Br)Br 10=20;20,21=21
π_C=C > π_C=C > σ^*_H-O [H:20][O@@+:21](CC[C@H](C)Br)P(Br)Br.[CH:12]1=[CH:13]C=N[CH:10]=[CH:11]1>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13]C=N1.C[C@@H](CC[O:21]P(Br)Br)Br 10,11=10,20;12,13=11,12;20,21=21
7703

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C@@:6]([H:7])([C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@+:1]([H:2])[P:10]([Br:11])[Br:12])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('14\tsigma\t15\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@H](C)Br)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]P(Br)Br)Br 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21](CC[C@H](C)Br)P(Br)Br.C1=[CH:10][CH:11]=NC=C1>>[H:20][CH:10]=CC=CN=[CH+:11].C[C@@H](CC[O:21]P(Br)Br)Br 10,11=10,20;20,21=21
7703

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C@@:6]([H:7])([C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@+:1]([H:2])[P:10]([Br:11])[Br:12])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsigma\t16\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@H](C)Br)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]P(Br)Br)Br 10=20;20,21=21
σ_N-C > σ^*_H-O [H:20][O@@+:21](CC[C@H](C)Br)P(Br)Br.C1=CC=[N:10][CH:11]=C1>>[H:20][N:10]=CC=CC=[CH+:11].C[C@@H](CC[O:21]P(Br)Br)Br 10,11=10,20;20,21=21
7703

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C@@:6]([H:7])([C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@+:1]([H:2])[P:10]([Br:11])[Br:12])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('17\tpi\t16\t2; 3\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@H](C)Br)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]P(Br)Br)Br 10=20;20,21=21
n_N > π_C=C > σ^*_H-O [H:20][O@@+:21](CC[C@H](C)Br)P(Br)Br.C1=CC=[N:12][CH:11]=[CH:10]1>>[H:20][CH:10]1C=CC=[N+:12]=[CH:11]1.C[C@@H](CC[O:21]P(Br)Br)Br 10,11=10,20;12=11;20,21=21
7703

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:22][C:8]([H:23])([H:24])[C@@:6]([H:7])([C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@+:1]([H:2])[P:10]([Br:11])[Br:12])[Br:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('25\tsigma\t13\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@H](C)Br)P(Br)Br.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]P(Br)Br)Br 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CC=NC=C1.[H:20][O@@+:21](CC[C@H](C)Br)P(Br)Br>>[H:10][H:20].C[C@@H](CC[O:21]P(Br)Br)Br.C1=CN=CC=[C+:11]1 10,11=10,20;20,21=21
7703

---

[H:23][C:9]([H:24])([H:25])[C:10](=[O:11])[O:12][C:1](=[O:2])[C:13]([H:26])([H:27])[H:28].[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C@:5]([H:6])([C:8]([H:19])([H:20])[H:21])[O:7][H:22]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[C@H](C)[OH:10].CC(=O)O[C:20](=[O:21])C>>CC[C@H](C)[OH+:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
σ_C-C > π^*_C=O C[CH2:10][C@H:11](C)O.CC(=O)O[C:20](=[O:21])C>>C[CH2:10][C:20](C)([O-:21])OC(=O)C.C[C@@H+:11]O 10,11=10,20;20,21=21
7706

---

[H:23][C:9]([H:24])([H:25])[C:10](=[O:11])[O:12][C:1](=[O:2])[C:13]([H:26])([H:27])[H:28].[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C@:5]([H:6])([C:8]([H:19])([H:20])[H:21])[O:7][H:22]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t10\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[C@H](C)[OH:10].CC(=O)O[C:20](=[O:21])C>>CC[C@H](C)[OH+:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
σ_C-C > π^*_C=O CC[C@H](C)O.[CH3:10][C:11](=O)O[C:20](=[O:21])C>>CC[C@H](C)O.[CH3:10][C:20](C)([O-:21])O[C+:11]=O 10,11=10,20;20,21=21
7706

---

[H:23][C:9]([H:24])([H:25])[C:10](=[O:11])[O:12][C:1](=[O:2])[C:13]([H:26])([H:27])[H:28].[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C@:5]([H:6])([C:8]([H:19])([H:20])[H:21])[O:7][H:22]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[C@H](C)[OH:10].CC(=O)O[C:20](=[O:21])C>>CC[C@H](C)[OH+:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
n_O > π^*_C=O CC[C@H](C)O.CC(=O)[O:10][C:20](=[O:21])C>>CC[C@H](C)O.C[C:20](=[O+:10]C(=O)C)[O-:21] 10=20;20,21=21
7706

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_O-C CC[C@H](C)[O@@H+:20][C@:21](C)([O-])OC(=O)C.CC(=O)[O-:10]>>CC[C@H](C)[O@H+:20][O:10]C(=O)C.C[C@@-:21]([O-])OC(=O)C 10=20;20,21=21
7709

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20][C@H](C)[O@@H+][C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[CH3-:21].C[C@@H]([CH2:20][O:10]C(=O)C)[O@@H+][C@](C)([O-])OC(=O)C 10=20;20,21=21
7709

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21][C@H](C)[O@@H+][C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>C[C@@H]([CH2-:21])[O@@H+][C@](C)([O-])OC(=O)C.CC(=O)[O:10][CH3:20] 10=20;20,21=21
7709

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '27\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@]([O-])([O@H+][C@@H](C)CC)OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O@@H+][C@]([CH2-:21])([O-])OC(=O)C 10=20;20,21=21
7709

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[C@:10](C)([O-])[O:11]C(=O)C.CC(=O)[O-]>>[H:20][C@:10](C)([O-])[O:21][C@@H](C)CC.CC(=O)[O-].CC(=O)[O+:11] 10,11=10,20;20,21=21
7709

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[O:3][C@@:1]([C:10]([H:22])([H:23])[H:24])([O-:2])[O:9][C@@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t5\t2; 4\tsigma\t14\t2')
n_O > σ^*_C-O CC[C@H](C)O[C@:20](C)([O-:10])[O:21]C(=O)C>>CC[C@H](C)O[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])[C@H](C)O[C@](C)([O-:10])OC(=O)C>>[H-:23].[H:20][O:10][C@@](C)(O[C@@H](C)[CH:21]=[CH2:22])OC(=O)C 10=20;20,21=21,22;22,23=23
7712

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[O:3][C@@:1]([C:10]([H:22])([H:23])[H:24])([O-:2])[O:9][C@@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t5\t2; 6\tsigma\t8\t2')
n_O > σ^*_C-O CC[C@H](C)O[C@:20](C)([O-:10])[O:21]C(=O)C>>CC[C@H](C)O[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](C)[C@H:22]([CH3:23])O[C@](C)([O-:10])OC(=O)C>>[H:20][O:10][C@@](C)(O[C@H:22]=[CH:21]C)OC(=O)C.[CH3-:23] 10=20;20,21=21,22;22,23=23
7712

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[O:3][C@@:1]([C:10]([H:22])([H:23])[H:24])([O-:2])[O:9][C@@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_C-O CC[C@H](C)O[C@:20](C)([O-:10])[O:21]C(=O)C>>CC[C@H](C)O[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21](C)(CC)O[C@](C)([O-:10])OC(=O)C>>[H:20][O:10][C@@](C)(O[C@@-:21](C)CC)OC(=O)C 10=20;20,21=21
7712

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[O:3][C@@:1]([C:10]([H:22])([H:23])[H:24])([O-:2])[O:9][C@@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t13\t2')
n_O > σ^*_C-O CC[C@H](C)O[C@:20](C)([O-:10])[O:21]C(=O)C>>CC[C@H](C)O[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@H](C)O[C@](C)([O-:10])O[C:20](=O)[CH3:21]>>[CH3-:21].CC[C@H](C)O[C@]1(O[C:20](=O)[O:10]1)C 10=20;20,21=21
7712

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[O:3][C@@:1]([C:10]([H:22])([H:23])[H:24])([O-:2])[O:9][C@@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t10\t2')
n_O > σ^*_C-O CC[C@H](C)O[C@:20](C)([O-:10])[O:21]C(=O)C>>CC[C@H](C)O[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@]([O-:10])(O[C@@H](C)CC)OC(=O)C>>[H:20][O:10][C@@]([CH2-:21])(O[C@@H](C)CC)OC(=O)C 10=20;20,21=21
7712

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@:20](C)(CC)[O@H+][C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H-:21].CC[C@@:20](C)([O@H+][C@](C)([O-])OC(=O)C)[O:10]C(=O)C 10=20;20,21=21
7715

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C CC[C@H](C)[O@H+][C@:21]([CH3:20])([O-])OC(=O)C.CC(=O)[O-:10]>>CC[C@H](C)[O@H+][C@-:21]([O-])OC(=O)C.CC(=O)[O:10][CH3:20] 10=20;20,21=21
7715

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C CC[C@H](C)[O@H+][C@](C)([O-])OC(=O)C.[CH3:20][C:21](=O)[O-:10]>>CC[C@H](C)[O@H+][C@](C)([O-])OC(=O)C.[CH3:20][O:10][C-:21]=O 10=20;20,21=21
7715

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tpi\t17\t2; 16\tsigma\t33\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])[O-:10].CC[C@H](C)[O@H+][C@](C)([O-])OC(=O)C>>[H-:23].CC[C@H](C)[O@H+][C@](C)([O-])OC(=O)C.[CH2:22]=[C:21]1[O:20][O:10]1 10=20;20,21=21,22;22,23=23
7715

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsigma\t17\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[C@](C)([O-])OC(=O)C.C[C:11](=O)[O-:10]>>[H:20][O-:10].CC[C@H](C)[O:21][C@](C)([O-])OC(=O)C.C[C+:11]=O 10,11=10,20;20,21=21
7715

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '22\tsigma\t7\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](C)[C@:22]([H:23])(C)[O@@H+][C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H-:23].[H:20][O:10]C(=O)C.C[CH:21]=[C@:22](C)[O@@H+][C@@](C)([O-])OC(=O)C 10=20;20,21=21,22;22,23=23
7718

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '27\tsigma\t10\t2; 9\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@@:22]([O-:23])([O@H+][C@@H](C)CC)OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O@@H+][C@@:22](=[CH2:21])OC(=O)C.[O-2:23] 10=20;20,21=21,22;22,23=23
7718

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-O CC[C@H](C)[O@@H+][C@@:20](C)([O-])[O:21]C(=O)C.CC(=O)[O-:10]>>CC[C@H](C)[O@@H+][C@:20](C)([O-])[O:10]C(=O)C.CC(=O)[O-:21] 10=20;20,21=21
7718

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C CC[C@H](C)[O@@H+][C@@](C)([O-])OC(=O)C.[CH3:20][C:21](=O)[O-:10]>>CC[C@H](C)[O@@H+][C@@](C)([O-])OC(=O)C.[CH3:20][O:10][C-:21]=O 10=20;20,21=21
7718

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '24\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[C@H](C)[O@@H+][C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C[C@@H](C[CH2-:21])[O@@H+][C@@](C)([O-])OC(=O)C 10=20;20,21=21
7718

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([C@@H:10](C)[CH2:11]C)[C@@](C)([O-])OC(=O)C.CC(=O)[O-]>>[H][C@:10]([H:20])(C)[O:21][C@@](C)([O-])OC(=O)C.C[CH2+:11].CC(=O)[O-] 10,11=10,20;20,21=21
7718

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[O:3][C@:1]([C:10]([H:22])([H:23])[H:24])([O-:2])[O:9][C@@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_C-O CC[C@H](C)O[C@@:20](C)([O-:10])[O:21]C(=O)C>>CC[C@H](C)O[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21](C)(CC)O[C@@](C)([O-:10])OC(=O)C>>[H:20][O:10][C@](C)(O[C@@-:21](C)CC)OC(=O)C 10=20;20,21=21
7721

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[O:3][C@:1]([C:10]([H:22])([H:23])[H:24])([O-:2])[O:9][C@@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t10\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@H](C)O[C@@:20](C)([O-:10])[O:21]C(=O)C>>CC[C@H](C)O[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@@:22]([O-:10])(O[C@@H](C)CC)[O:23]C(=O)C>>[H:20][O:10][C@@:22](=[CH2:21])O[C@@H](C)CC.CC(=O)[O-:23] 10=20;20,21=21,22;22,23=23
7721

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[O:3][C@:1]([C:10]([H:22])([H:23])[H:24])([O-:2])[O:9][C@@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@H](C)O[C@@:20](C)([O-:10])[O:21]C(=O)C>>CC[C@H](C)O[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CC[C@H:10]([CH3:11])O[C@@:20](C)([O-])[O:21]C(=O)C>>[CH3+:11].CC[C@H:10]1[C@@:20](O1)(C)[O-].CC(=O)[O-:21] 10,11=10,20;20,21=21
7721

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2; 7\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](C)([CH2:22][CH3:23])[O@H+][C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[CH3-:23].C[C@@:21](=[CH2:22])[O@H+][C@@](C)([O-])OC(=O)C 10=20;20,21=21,22;22,23=23
7724

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tpi\t13\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > π^*_O=C CC[C@H](C)[O@H+][C@@](C)([O-])O[C:21](=[O:20])C.CC(=O)[O-:10]>>CC[C@H](C)[O@H+][C@@](C)([O-])O[C-:21](C)[O:20][O:10]C(=O)C 10=20;20,21=21
7724

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]([C@@H:10]([CH3:11])CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-]>>[H][C@:10]([H:20])(CC)[O:21][C@@](C)([O-])OC(=O)C.[CH3+:11].CC(=O)[O-] 10,11=10,20;20,21=21
7724

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t11\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[C@@:10](C)([O-:11])OC(=O)C.CC(=O)[O-]>>[H:20][C@@:10](C)([O:21][C@@H](C)CC)OC(=O)C.CC(=O)[O-].[O:11] 10,11=10,20;20,21=21
7724

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('14\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[C@@](C)([O-])OC(=[O:10])C.CC(=O)[O-]>>[H:20][O+:10]=C(C)O[C@](C)([O-])[O:21][C@@H](C)CC.CC(=O)[O-] 10=20;20,21=21
7724

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('19\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@@H](CC)[O@+:21]([H:20])[C@@](C)([O-])OC(=O)C.CC(=O)[O-]>>[H:20][H:10].CC[C@H]([CH2+:11])[O:21][C@@](C)([O-])OC(=O)C.CC(=O)[O-] 10,11=10,20;20,21=21
7724

---

[H:33][C:16]([H:34])([H:35])[C:17](=[O:18])[O-:3].[H:10030][C:10015]([H:10031])([H:10032])[C:10013](=[O:10014])[O:10012][C@:10009]([C:10010]([H:10027])([H:10028])[H:10029])([O-:10011])[O@@+:10001]([H:10002])[C@@:10004]([H:10005])([C:10006]([H:10019])([H:10020])[H:10021])[C:10007]([H:10022])([H:10023])[C:10008]([H:10024])([H:10025])[H:10026].[H:30][C:15]([H:31])([H:32])[C:13](=[O:14])[O:12][C@:9]([C:10]([H:27])([H:28])[H:29])([O-:11])[O@@+:1]([H:2])[C@@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[C:8]([H:24])([H:25])[H:26]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[C@@](C)([O-])OC(=O)C.CC[C@H](C)[O@H+][C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC[C@H](C)[O@H+][C@@](C)([O-])OC(=O)C.CC[C@H](C)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[C@@](C)([O-])OC(=O)C.CC[C@H](C)[O@H+:10][C@@](C)([O-])OC(=O)C.CC(=O)[O-]>>[H][O@@+2:10]([H:20])([C@@H](C)CC)[C@@](C)([O-])OC(=O)C.CC[C@H](C)[O:21][C@@](C)([O-])OC(=O)C.CC(=O)[O-] 10=20;20,21=21
7726

---

[H:19][C:8]([H:20])([H:21])[C:9](=[O:10])[O:11][C:1](=[O:2])[C:12]([H:22])([H:23])[H:24].[H:13][C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5](=[O:6])[O:7][H:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > π^*_C=O CCC(=O)[OH:10].CC(=O)O[C:20](=[O:21])C>>CCC(=O)[OH+:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21]C(=O)[OH:10].CC(=O)OC(=O)C>>CC(=O)OC(=O)C.[CH3:20][OH+:10]C(=O)[CH2-:21] 10=20;20,21=21
7727

---

[H:19][C:8]([H:20])([H:21])[C:9](=[O:10])[O:11][C:1](=[O:2])[C:12]([H:22])([H:23])[H:24].[H:13][C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5](=[O:6])[O:7][H:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '16\tsigma\t4\t2; 3\tsigma\t13\t2')
n_O > π^*_C=O CCC(=O)[OH:10].CC(=O)O[C:20](=[O:21])C>>CCC(=O)[OH+:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])C(=O)[OH:10].CC(=O)OC(=O)C>>[H-:23].[H:20][OH+:10]C(=O)[CH:21]=[CH2:22].CC(=O)OC(=O)C 10=20;20,21=21,22;22,23=23
7727

---

[H:19][C:8]([H:20])([H:21])[C:9](=[O:10])[O:11][C:1](=[O:2])[C:12]([H:22])([H:23])[H:24].[H:13][C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5](=[O:6])[O:7][H:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > π^*_C=O CCC(=O)[OH:10].CC(=O)O[C:20](=[O:21])C>>CCC(=O)[OH+:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20]C(=O)[OH:10].CC(=O)OC(=O)C>>[CH3-:21].CC(=O)OC(=O)C.[CH2:20]1C(=O)[OH+:10]1 10=20;20,21=21
7727

---

[H:19][C:8]([H:20])([H:21])[C:9](=[O:10])[O:11][C:1](=[O:2])[C:12]([H:22])([H:23])[H:24].[H:13][C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5](=[O:6])[O:7][H:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '6\tpi\t5\t2')
n_O > π^*_C=O CCC(=O)[OH:10].CC(=O)O[C:20](=[O:21])C>>CCC(=O)[OH+:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
n_O > π^*_O=C CC[C:21](=[O:20])[OH:10].CC(=O)OC(=O)C>>CC[C-:21]1[OH+:10][O:20]1.CC(=O)OC(=O)C 10=20;20,21=21
7727

---

[H:19][C:8]([H:20])([H:21])[C:9](=[O:10])[O:11][C:1](=[O:2])[C:12]([H:22])([H:23])[H:24].[H:13][C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5](=[O:6])[O:7][H:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '19\tsigma\t8\t2; 9\tsigma\t11\t2')
n_O > π^*_C=O CCC(=O)[OH:10].CC(=O)O[C:20](=[O:21])C>>CCC(=O)[OH+:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=O)[O:23]C(=O)C.CCC(=O)[OH:10]>>[H:20][OH+:10]C(=O)CC.CC(=O)[O-:23].[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
7727

---

[H:19][C:8]([H:20])([H:21])[C:9](=[O:10])[O:11][C:1](=[O:2])[C:12]([H:22])([H:23])[H:24].[H:13][C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5](=[O:6])[O:7][H:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tpi\t10\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCC(=O)[OH:10].CC(=O)O[C:20](=[O:21])C>>CCC(=O)[OH+:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
π_C=O > π^*_C=O CCC(=O)O.C[C:10](=[O:11])O[C:20](=[O:21])C>>CCC(=O)O.C[C:20]1([C:10](O1)(C)[O+:11])[O-:21] 10,11=10,20;20,21=21
7727

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tpi\t5\t2')
n_O > σ^*_H-O [H:20][O@+:21](C(=O)CC)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > π^*_C=O CC[C:20](=[O:21])[O@@H+][C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>CC[C:20]([O-:21])([O@@H+][C@](C)([O-])OC(=O)C)[O:10]C(=O)C 10=20;20,21=21
7730

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '26\tsigma\t14\t2; 12\tpi\t13\t2')
n_O > σ^*_H-O [H:20][O@+:21](C(=O)CC)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])O[C@@](C)([O-])[O@H+]C(=O)CC.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O@@H+][C@](C)([O-])O[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
7730

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '17\tpi\t16\t2')
n_O > σ^*_H-O [H:20][O@+:21](C(=O)CC)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > π^*_O=C CCC(=O)[O@@H+][C@](C)([O-])OC(=O)C.C[C:21](=[O:20])[O-:10]>>CCC(=O)[O@@H+][C@](C)([O-])OC(=O)C.C[C-:21]1[O:20][O:10]1 10=20;20,21=21
7730

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O@+:21](C(=O)CC)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)C(=O)[O@@H+][C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C[CH-:21]C(=O)[O@@H+][C@](C)([O-])OC(=O)C 10=20;20,21=21
7730

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:1]([C:8]([H:18])([H:19])[H:20])([O-:2])[O:3][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t13\t2')
n_O > σ^*_C-O CCC(=O)[O:21][C@:20](C)([O-:10])OC(=O)C>>CCC(=O)[O-:21].CC(=O)O[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CC(=O)O[C@](C)([O-:10])OC(=O)C>>[H-:21].CC(=O)O[C@]1([O:10][CH2:20]CC(=O)O1)C 10=20;20,21=21
7733

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:1]([C:8]([H:18])([H:19])[H:20])([O-:2])[O:3][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t5\t2; 4\tsigma\t13\t2')
n_O > σ^*_C-O CCC(=O)[O:21][C@:20](C)([O-:10])OC(=O)C>>CCC(=O)[O-:21].CC(=O)O[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])C(=O)O[C@](C)([O-:10])OC(=O)C>>[H-:23].[H:20][O:10][C@](C)(OC(=O)C)OC(=O)[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
7733

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:1]([C:8]([H:18])([H:19])[H:20])([O-:2])[O:3][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > σ^*_C-O CCC(=O)[O:21][C@:20](C)([O-:10])OC(=O)C>>CCC(=O)[O-:21].CC(=O)O[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-C C[CH2:20][C:21](=O)O[C@](C)([O-:10])OC(=O)C>>C[CH2:20][O:10][C@@](C)(O[C-:21]=O)OC(=O)C 10=20;20,21=21
7733

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:1]([C:8]([H:18])([H:19])[H:20])([O-:2])[O:3][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t12\t2')
n_O > σ^*_C-O CCC(=O)[O:21][C@:20](C)([O-:10])OC(=O)C>>CCC(=O)[O-:21].CC(=O)O[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-C CCC(=O)O[C@](C)([O-:10])O[C:20](=O)[CH3:21]>>[CH3-:21].CCC(=O)O[C@]1(O[C:20](=O)[O:10]1)C 10=20;20,21=21
7733

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:1]([C:8]([H:18])([H:19])[H:20])([O-:2])[O:3][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tpi\t6\t2; 5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCC(=O)[O:21][C@:20](C)([O-:10])OC(=O)C>>CCC(=O)[O-:21].CC(=O)O[C@@:20](=[O:10])C 10=20;20,21=21
σ_C-C > π_O=C > σ^*_C-O [CH3:13][CH2:12][C:11](=[O:10])[O:21][C@:20](C)([O-])OC(=O)C>>[CH3+:13].CC(=O)O[C@:20](C)([O-])[O:10][C:11](=[CH2:12])[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7733

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:1]([C:8]([H:18])([H:19])[H:20])([O-:2])[O:3][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCC(=O)[O:21][C@:20](C)([O-:10])OC(=O)C>>CCC(=O)[O-:21].CC(=O)O[C@@:20](=[O:10])C 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10][C@@:20]([O-])(OC(=O)C)[O:21]C(=O)CC>>[H+:11].CCC(=O)[O-:21].CC(=O)O[C@:20](=[CH2:10])[O-] 10,11=10,20;20,21=21
7733

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:1]([C:8]([H:18])([H:19])[H:20])([O-:2])[O:3][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tsigma\t21\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCC(=O)[O:21][C@:20](C)([O-:10])OC(=O)C>>CCC(=O)[O-:21].CC(=O)O[C@@:20](=[O:10])C 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10]C(=O)O[C@@:20](C)([O-])[O:21]C(=O)CC>>[H+:11].CCC(=O)[O-:21].C[C@:20]1([CH2:10]C(=O)O1)[O-] 10,11=10,20;20,21=21
7733

---

[H:10021][C:10012]([H:10022])([H:10023])[C:10010](=[O:10011])[O:10009][C@@:10001]([C:10008]([H:10018])([H:10019])[H:10020])([O-:10002])[O:10003][C:10006](=[O:10007])[C:10005]([H:10016])([H:10017])[C:10004]([H:10013])([H:10014])[H:10015].[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:1]([C:8]([H:18])([H:19])[H:20])([O-:2])[O:3][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10007\tpi\t10006\t2; 10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCC(=O)O[C@](C)([O-])OC(=O)C.CCC(=O)[O:21][C@:20](C)([O-:10])OC(=O)C>>CCC(=O)[O-:21].CCC(=O)O[C@](C)([O-])OC(=O)C.CC(=O)O[C@@:20](=[O:10])C 10=20;20,21=21
n_O > π_O=C > σ^*_C-O CC[C:11](=[O:10])[O:12][C@](C)([O-])OC(=O)C.CCC(=O)[O:21][C@:20](C)([O-])OC(=O)C>>CCC(=O)[O-:21].CC[C:11](=[O+:12][C@](C)([O-])OC(=O)C)[O:10][C@@:20](C)([O-])OC(=O)C 10,11=10,20;12=11;20,21=21
7735

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:3][C@@:1]([C:9]([H:18])([H:19])[H:20])([O-:2])[O:8][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCC(=O)O[C@:20](C)([O-:10])[O:21]C(=O)C>>CCC(=O)O[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][CH2:10]C(=O)O[C@:20](C)([O-])[O:21]C(=O)C>>[CH3+:11].CC(=O)[O-:21].C[C@@:20]1([CH2:10]C(=O)O1)[O-] 10,11=10,20;20,21=21
7736

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:3][C@@:1]([C:9]([H:18])([H:19])[H:20])([O-:2])[O:8][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('18\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCC(=O)O[C@:20](C)([O-:10])[O:21]C(=O)C>>CCC(=O)O[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@@:20]([O-])([O:21]C(=O)C)OC(=O)CC>>[H:10][C@:20]([CH2+:11])([O-])OC(=O)CC.CC(=O)[O-:21] 10,11=10,20;20,21=21
7736

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:3][C@@:1]([C:9]([H:18])([H:19])[H:20])([O-:2])[O:8][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('21\tsigma\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCC(=O)O[C@:20](C)([O-:10])[O:21]C(=O)C>>CCC(=O)O[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]C(=O)[O:21][C@@:20](C)([O-])OC(=O)CC>>[H:10][C@:20](C)([O-])OC(=O)CC.[CH2+:11]C(=O)[O-:21] 10,11=10,20;20,21=21
7736

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:1]([C:8]([H:18])([H:19])[H:20])([O-:2])[O:3][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t13\t2')
n_O > σ^*_C-O CCC(=O)[O:21][C@:20](C)([O-:10])OC(=O)C>>CCC(=O)[O-:21].CC(=O)O[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CC(=O)O[C@](C)([O-:10])OC(=O)C>>[H-:21].CC(=O)O[C@]1([O:10][CH2:20]CC(=O)O1)C 10=20;20,21=21
7738

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:1]([C:8]([H:18])([H:19])[H:20])([O-:2])[O:3][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t16\t2')
n_O > σ^*_C-O CCC(=O)[O:21][C@:20](C)([O-:10])OC(=O)C>>CCC(=O)[O-:21].CC(=O)O[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)C(=O)O[C@](C)([O-:10])OC(=O)C>>[H-:21].C[CH:20]1C(=O)O[C@@]([O:10]1)(C)OC(=O)C 10=20;20,21=21
7738

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:1]([C:8]([H:18])([H:19])[H:20])([O-:2])[O:3][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CCC(=O)[O:21][C@:20](C)([O-:10])OC(=O)C>>CCC(=O)[O-:21].CC(=O)O[C@@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-C CCC(=O)O[C@:20]([CH3:21])([O-:10])OC(=O)C>>[CH3-:21].CCC(=O)O[C@:20](=[O:10])OC(=O)C 10=20;20,21=21
7738

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@@:1]([C:8]([H:18])([H:19])[H:20])([O-:2])[O:3][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCC(=O)[O:21][C@:20](C)([O-:10])OC(=O)C>>CCC(=O)[O-:21].CC(=O)O[C@@:20](=[O:10])C 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]CC(=O)[O:21][C@:20](C)([O-])OC(=O)C>>[H:10][C@@:20](C)([O-])OC(=O)C.[CH2+:11]CC(=O)[O-:21] 10,11=10,20;20,21=21
7738

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:3][C@@:1]([C:9]([H:18])([H:19])[H:20])([O-:2])[O:8][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCC(=O)O[C@:20](C)([O-:10])[O:21]C(=O)C>>CCC(=O)O[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CCC(=O)[O:10][C@:20](C)([O-])[O:21]C(=O)C>>CCC(=O)[O+:10]=[C@:20](C)[O-].CC(=O)[O-:21] 10=20;20,21=21
7741

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tpi\t5\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C(=O)CC)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > π^*_C=O CC[C:20](=[O:21])[O@H+][C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>CC[C:20]([O-:21])([O@H+][C@](C)([O-])OC(=O)C)[O:10]C(=O)C 10=20;20,21=21
7743

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '20\tsigma\t7\t2; 6\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C(=O)CC)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])C(=O)[O@H+][C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H-:23].[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O@@H+]C(=O)[CH:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
7743

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C(=O)CC)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21]C(=O)[O@H+][C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>CC(=O)[O:10][CH3:20].CC(=O)O[C@@](C)([O-])[O@@H+]C(=O)[CH2-:21] 10=20;20,21=21
7743

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C(=O)CC)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-O CCC(=O)[O@H+][C@:20](C)([O-:21])OC(=O)C.CC(=O)[O-:10]>>CCC(=O)[O@H+][C@@:20](C)([O:10]C(=O)C)OC(=O)C.[O-2:21] 10=20;20,21=21
7743

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('23\tsigma\t9\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C(=O)CC)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@@]([O-])(OC(=O)C)[O@@+:21]([H:20])C(=O)CC.CC(=O)[O-]>>[H:10][H:20].CCC(=O)[O:21][C@]([CH2+:11])([O-])OC(=O)C.CC(=O)[O-] 10,11=10,20;20,21=21
7743

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:10026][C:10014]([H:10027])([H:10028])[C:10012](=[O:10013])[O:10011][C@@:10008]([C:10009]([H:10023])([H:10024])[H:10025])([O-:10010])[O@@+:10001]([H:10002])[C:10004](=[O:10005])[C:10006]([H:10018])([H:10019])[C:10007]([H:10020])([H:10021])[H:10022].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10005\tpi\t10004\t2; 10001\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C(=O)CC)[C@](C)([O-])OC(=O)C.CCC(=O)[O@H+][C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O@H+][C@](C)([O-])OC(=O)C.CCC(=O)[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > π_O=C > σ^*_H-O [H:20][O@@+:21](C(=O)CC)[C@](C)([O-])OC(=O)C.CC[C:11](=[O:10])[O@H+:12][C@](C)([O-])OC(=O)C.CC(=O)[O-]>>[H:20][O:10][C:11](=[O@H+2:12][C@](C)([O-])OC(=O)C)CC.CCC(=O)[O:21][C@](C)([O-])OC(=O)C.CC(=O)[O-] 10,11=10,20;12=11;20,21=21
7745

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O@+:21](C(=O)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20]C(=O)[O@@H+][C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[CH3-:21].CC(=O)[O:10][CH2:20]C(=O)[O@@H+][C@@](C)([O-])OC(=O)C 10=20;20,21=21
7746

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tpi\t4\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O@+:21](C(=O)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C [CH3:23][CH2:22][C:21](=[O:20])[O@@H+][C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[CH3-:23].CC(=O)O[C@](C)([O-])[O@H+][C:21](=[CH2:22])[O:20][O:10]C(=O)C 10=20;20,21=21,22;22,23=23
7746

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '26\tsigma\t14\t2; 12\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O@+:21](C(=O)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=O)[O:23][C@](C)([O-])[O@H+]C(=O)CC.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O@@H+][C@](C)([O-:23])[O-].[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
7746

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '29\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O@+:21](C(=O)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)[O-:10].CCC(=O)[O@@H+][C@@](C)([O-])OC(=O)C>>[H:20][O:10]C(=O)[CH2-:21].CCC(=O)[O@@H+][C@@](C)([O-])OC(=O)C 10=20;20,21=21
7746

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](C(=O)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21](C(=O)[CH2:11][CH3:10])[C@@](C)([O-])OC(=O)C.CC(=O)[O-]>>[H:20][CH3:10].CC(=O)[O-].CC(=O)O[C@](C)([O-])[O:21]C(=O)[CH2+:11] 10,11=10,20;20,21=21
7746

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('26\tsigma\t14\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](C(=O)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C(=O)O[C@](C)([O-])[O@+:21]([H:20])C(=O)CC.CC(=O)[O-]>>[H:10][H:20].CCC(=O)[O:21][C@@](C)([O-])OC(=O)[CH2+:11].CC(=O)[O-] 10,11=10,20;20,21=21
7746

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:10026][C:10014]([H:10027])([H:10028])[C:10012](=[O:10013])[O:10011][C@:10008]([C:10009]([H:10023])([H:10024])[H:10025])([O-:10010])[O@+:10001]([H:10002])[C:10004](=[O:10005])[C:10006]([H:10018])([H:10019])[C:10007]([H:10020])([H:10021])[H:10022].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](C(=O)CC)[C@@](C)([O-])OC(=O)C.CCC(=O)[O@@H+][C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O@@H+][C@@](C)([O-])OC(=O)C.CCC(=O)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][O@+:10](C(=O)CC)[C@@](C)([O-])OC(=O)C.[H:20][O@+:21](C(=O)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-]>>[H+:11].[H:20][O@+:10](C(=O)CC)[C@@](C)([O-])OC(=O)C.CCC(=O)[O:21][C@@](C)([O-])OC(=O)C.CC(=O)[O-] 10,11=10,20;20,21=21
7748

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:10026][C:10014]([H:10027])([H:10028])[C:10012](=[O:10013])[O:10011][C@:10008]([C:10009]([H:10023])([H:10024])[H:10025])([O-:10010])[O@+:10001]([H:10002])[C:10004](=[O:10005])[C:10006]([H:10018])([H:10019])[C:10007]([H:10020])([H:10021])[H:10022].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10005\tpi\t10004\t2; 10001\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](C(=O)CC)[C@@](C)([O-])OC(=O)C.CCC(=O)[O@@H+][C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O@@H+][C@@](C)([O-])OC(=O)C.CCC(=O)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > π_O=C > σ^*_H-O [H:20][O@+:21](C(=O)CC)[C@@](C)([O-])OC(=O)C.CC[C:11](=[O:10])[O@@H+:12][C@@](C)([O-])OC(=O)C.CC(=O)[O-]>>[H:20][O:10][C:11](=[O@@H+2:12][C@@](C)([O-])OC(=O)C)CC.CCC(=O)[O:21][C@@](C)([O-])OC(=O)C.CC(=O)[O-] 10,11=10,20;12=11;20,21=21
7748

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@:1]([C:8]([H:18])([H:19])[H:20])([O-:2])[O:3][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > σ^*_C-O CCC(=O)[O:21][C@@:20](C)([O-:10])OC(=O)C>>CCC(=O)[O-:21].CC(=O)O[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-C C[CH2:20][C:21](=O)O[C@@](C)([O-:10])OC(=O)C>>C[CH2:20][O:10][C@](C)(O[C-:21]=O)OC(=O)C 10=20;20,21=21
7749

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@:1]([C:8]([H:18])([H:19])[H:20])([O-:2])[O:3][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCC(=O)[O:21][C@@:20](C)([O-:10])OC(=O)C>>CCC(=O)[O-:21].CC(=O)O[C@:20](=[O:10])C 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][CH2:11]C(=O)[O:21][C@@:20](C)([O-])OC(=O)C>>CC(=O)O[C@:20](C)([CH3:10])[O-].[CH2+:11]C(=O)[O-:21] 10,11=10,20;20,21=21
7749

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@:1]([C:8]([H:18])([H:19])[H:20])([O-:2])[O:3][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tpi\t10\t2; 12\tsigma\t21\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCC(=O)[O:21][C@@:20](C)([O-:10])OC(=O)C>>CCC(=O)[O-:21].CC(=O)O[C@:20](=[O:10])C 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-O [H:13][CH2:12][C:11](=[O:10])O[C@:20](C)([O-])[O:21]C(=O)CC>>[H+:13].CCC(=O)[O-:21].C[C@@:20]1([O:10][C:11](=[CH2:12])O1)[O-] 10,11=10,20;12,13=11,12;20,21=21
7749

---

[H:10021][C:10012]([H:10022])([H:10023])[C:10010](=[O:10011])[O:10009][C@:10001]([C:10008]([H:10018])([H:10019])[H:10020])([O-:10002])[O:10003][C:10006](=[O:10007])[C:10005]([H:10016])([H:10017])[C:10004]([H:10013])([H:10014])[H:10015].[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@:1]([C:8]([H:18])([H:19])[H:20])([O-:2])[O:3][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCC(=O)O[C@@](C)([O-])OC(=O)C.CCC(=O)[O:21][C@@:20](C)([O-:10])OC(=O)C>>CCC(=O)[O-:21].CCC(=O)O[C@@](C)([O-])OC(=O)C.CC(=O)O[C@:20](=[O:10])C 10=20;20,21=21
σ_O-C > σ^*_C-O CC[C:11](=O)[O:10][C@@](C)([O-])OC(=O)C.CCC(=O)[O:21][C@@:20](C)([O-])OC(=O)C>>CC[C+:11]=O.CCC(=O)[O-:21].CC(=O)O[C@](C)([O-])[O:10][C@:20](C)([O-])OC(=O)C 10,11=10,20;20,21=21
7751

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:3][C@:1]([C:9]([H:18])([H:19])[H:20])([O-:2])[O:8][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCC(=O)O[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCC(=O)O[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][CH2:10]C(=O)O[C@@:20](C)([O-])[O:21]C(=O)C>>[CH3+:11].CC(=O)[O-:21].C[C@:20]1([CH2:10]C(=O)O1)[O-] 10,11=10,20;20,21=21
7752

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@:1]([C:8]([H:18])([H:19])[H:20])([O-:2])[O:3][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t21\t2')
n_O > σ^*_C-O CCC(=O)[O:21][C@@:20](C)([O-:10])OC(=O)C>>CCC(=O)[O-:21].CC(=O)O[C@:20](=[O:10])C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=O)O[C@](C)([O-:10])OC(=O)CC>>[H-:21].CCC(=O)O[C@]1([O:10][CH2:20]C(=O)O1)C 10=20;20,21=21
7754

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@:1]([C:8]([H:18])([H:19])[H:20])([O-:2])[O:3][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tpi\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCC(=O)[O:21][C@@:20](C)([O-:10])OC(=O)C>>CCC(=O)[O-:21].CC(=O)O[C@:20](=[O:10])C 10=20;20,21=21
π_C=O > σ^*_C-O CCC(=O)[O:21][C@@:20](C)([O-])O[C:10](=[O:11])C>>CCC(=O)[O-:21].C[C@@:20]1([C:10](O1)(C)[O+:11])[O-] 10,11=10,20;20,21=21
7754

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:9][C@:1]([C:8]([H:18])([H:19])[H:20])([O-:2])[O:3][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('21\tsigma\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCC(=O)[O:21][C@@:20](C)([O-:10])OC(=O)C>>CCC(=O)[O-:21].CC(=O)O[C@:20](=[O:10])C 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]C(=O)O[C@:20](C)([O-])[O:21]C(=O)CC>>[H:10][C@:20](C)([O-])OC(=O)[CH2+:11].CCC(=O)[O-:21] 10,11=10,20;20,21=21
7754

---

[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:3][C@:1]([C:9]([H:18])([H:19])[H:20])([O-:2])[O:8][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tpi\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCC(=O)O[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCC(=O)O[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
π_O=C > σ^*_C-O CCC(=O)O[C@@:20](C)([O-])[O:21][C:11](=[O:10])C>>CCC(=O)O[C@:20](C)([O-])[O:10][C+:11](C)[O-:21] 10,11=10,20;20,21=21
7757

---

[H:10021][C:10012]([H:10022])([H:10023])[C:10010](=[O:10011])[O:10003][C@:10001]([C:10009]([H:10018])([H:10019])[H:10020])([O-:10002])[O:10008][C:10006](=[O:10007])[C:10005]([H:10016])([H:10017])[C:10004]([H:10013])([H:10014])[H:10015].[H:21][C:12]([H:22])([H:23])[C:10](=[O:11])[O:3][C@:1]([C:9]([H:18])([H:19])[H:20])([O-:2])[O:8][C:6](=[O:7])[C:5]([H:16])([H:17])[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCC(=O)O[C@@](C)([O-])OC(=O)C.CCC(=O)O[C@@:20](C)([O-:10])[O:21]C(=O)C>>CCC(=O)O[C@@:20](=[O:10])C.CCC(=O)O[C@@](C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O CCC(=O)O[C@@:11](C)([O-])[O:10]C(=O)C.CCC(=O)O[C@@:20](C)([O-])[O:21]C(=O)C>>CCC(=O)O[C@+:11](C)[O-].CCC(=O)O[C@:20](C)([O-])[O:10]C(=O)C.CC(=O)[O-:21] 10,11=10,20;20,21=21
7758

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C(=O)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C C[CH2:21][C:20](=O)[O@H+][C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>C[CH2-:21].CC(=O)[O:10][C:20](=O)[O@H+][C@@](C)([O-])OC(=O)C 10=20;20,21=21
7759

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tpi\t4\t2; 6\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C(=O)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22](C)[C:21](=[O:20])[O@H+][C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H-:23].C[CH:22]=[C:21]([O@H+][C@@](C)([O-])OC(=O)C)[O:20][O:10]C(=O)C 10=20;20,21=21,22;22,23=23
7759

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C(=O)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-O CCC(=O)[O@H+][C@@](C)([O-])[O:21][C:20](=O)C.CC(=O)[O-:10]>>CCC(=O)[O@H+][C@](C)([O-:21])[O-].CC(=O)[O:10][C:20](=O)C 10=20;20,21=21
7759

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '29\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C(=O)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)[O-:10].CCC(=O)[O@H+][C@@](C)([O-])OC(=O)C>>[H:20][O:10]C(=O)[CH2-:21].CCC(=O)[O@H+][C@@](C)([O-])OC(=O)C 10=20;20,21=21
7759

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t10\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C(=O)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@@+:21](C(=O)CC)[C@@:10](C)([O-:11])OC(=O)C.CC(=O)[O-]>>[H:20][C@:10](C)(OC(=O)C)[O:21]C(=O)CC.CC(=O)[O-].[O:11] 10,11=10,20;20,21=21
7759

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('13\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C(=O)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@@+:21](C(=O)CC)[C@@](C)([O-])OC(=[O:10])C.CC(=O)[O-]>>[H:20][O+:10]=C(C)O[C@](C)([O-])[O:21]C(=O)CC.CC(=O)[O-] 10=20;20,21=21
7759

---

[H:29][C:15]([H:30])([H:31])[C:16](=[O:17])[O-:3].[H:26][C:14]([H:27])([H:28])[C:12](=[O:13])[O:11][C@:8]([C:9]([H:23])([H:24])[H:25])([O-:10])[O@@+:1]([H:2])[C:4](=[O:5])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[H:22]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('20\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](C(=O)CC)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CCC(=O)[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]CC(=O)[O@+:21]([H:20])[C@@](C)([O-])OC(=O)C.CC(=O)[O-]>>[H:20][H:10].CC(=O)[O-].CC(=O)O[C@](C)([O-])[O:21]C(=O)C[CH2+:11] 10,11=10,20;20,21=21
7759

---

[H:22][C:9]([H:23])([H:24])[C:10](=[O:11])[O:12][C:1](=[O:2])[C:13]([H:25])([H:26])[H:27].[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t3\t2; 4\tsigma\t6\t2')
n_O > π^*_C=O CC[C@H](C)[O-:10].CC(=O)O[C:20](=[O:21])C>>CC[C@H](C)[O:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][C@H:23](C)[O-:10].CC(=O)OC(=O)C>>[H:20][O:10][C@H-:23]C.CC(=O)OC(=O)C.[CH2:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
7762

---

[H:22][C:9]([H:23])([H:24])[C:10](=[O:11])[O:12][C:1](=[O:2])[C:13]([H:25])([H:26])[H:27].[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t4\t2')
n_O > π^*_C=O CC[C@H](C)[O-:10].CC(=O)O[C:20](=[O:21])C>>CC[C@H](C)[O:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C C[CH2:21][C@H:20](C)[O-:10].CC(=O)OC(=O)C>>C[CH2-:21].C[C@H:20]=[O:10].CC(=O)OC(=O)C 10=20;20,21=21
7762

---

[H:10022][C:10009]([H:10023])([H:10024])[C:10010](=[O:10011])[O:10012][C:10001](=[O:10002])[C:10013]([H:10025])([H:10026])[H:10027].[H:22][C:9]([H:23])([H:24])[C:10](=[O:11])[O:12][C:1](=[O:2])[C:13]([H:25])([H:26])[H:27].[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10013\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[C@H](C)[O-:10].CC(=O)OC(=O)C.CC(=O)O[C:20](=[O:21])C>>CC[C@H](C)[O:10][C:20](C)([O-:21])OC(=O)C.CC(=O)OC(=O)C 10=20;20,21=21
σ_C-C > π^*_C=O CC[C@H](C)[O-].CC(=O)O[C:10](=O)[CH3:11].CC(=O)O[C:20](=[O:21])C>>[CH3+:11].CC[C@H](C)[O-].CC(=O)O[C:10](=O)[C:20](C)([O-:21])OC(=O)C 10,11=10,20;20,21=21
7764

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[O:3][C@@:1]([C:10]([H:22])([H:23])[H:24])([O-:2])[O:9][C@@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t14\t2')
n_O > σ^*_C-O CC[C@H](C)O[C@:20](C)([O-:10])[O:21]C(=O)C>>CC[C@H](C)O[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C[C@H](C)O[C@](C)([O-:10])OC(=O)C>>[H-:21].C[C@H]1C[CH2:20][O:10][C@](O1)(C)OC(=O)C 10=20;20,21=21
7765

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[O:3][C@@:1]([C:10]([H:22])([H:23])[H:24])([O-:2])[O:9][C@@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2; 5\tsigma\t17\t2')
n_O > σ^*_C-O CC[C@H](C)O[C@:20](C)([O-:10])[O:21]C(=O)C>>CC[C@H](C)O[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22](C)[C@:21]([H:20])(C)O[C@](C)([O-:10])OC(=O)C>>[H-:23].[H:20][O:10][C@@](C)(O[C@:21](=[CH:22]C)C)OC(=O)C 10=20;20,21=21,22;22,23=23
7765

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[O:3][C@@:1]([C:10]([H:22])([H:23])[H:24])([O-:2])[O:9][C@@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tpi\t12\t2')
n_O > σ^*_C-O CC[C@H](C)O[C@:20](C)([O-:10])[O:21]C(=O)C>>CC[C@H](C)O[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C=O CC[C@H](C)O[C@](C)([O-:10])O[C:20](=[O:21])C>>CC[C@H](C)O[C@]1(O[C:20]([O:10]1)(C)[O-:21])C 10=20;20,21=21
7765

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[O:3][C@@:1]([C:10]([H:22])([H:23])[H:24])([O-:2])[O:9][C@@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t5\t2')
n_O > σ^*_C-O CC[C@H](C)O[C@:20](C)([O-:10])[O:21]C(=O)C>>CC[C@H](C)O[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[C@H](C)O[C@](C)([O-:10])OC(=O)C>>[H:20][O:10][C@@](C)(O[C@@H](C)[CH-:21]C)OC(=O)C 10=20;20,21=21
7765

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[O:3][C@@:1]([C:10]([H:22])([H:23])[H:24])([O-:2])[O:9][C@@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('19\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@H](C)O[C@:20](C)([O-:10])[O:21]C(=O)C>>CC[C@H](C)O[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@@H](CC)O[C@:20](C)([O-])[O:21]C(=O)C>>[H:10][C@:20](C)([O-])O[C@@H]([CH2+:11])CC.CC(=O)[O-:21] 10,11=10,20;20,21=21
7765

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[O:3][C@:1]([C:10]([H:22])([H:23])[H:24])([O-:2])[O:9][C@@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t14\t2')
n_O > σ^*_C-O CC[C@H](C)O[C@@:20](C)([O-:10])[O:21]C(=O)C>>CC[C@H](C)O[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C[C@H](C)O[C@@](C)([O-:10])OC(=O)C>>[H-:21].C[C@H]1C[CH2:20][O:10][C@@](O1)(C)OC(=O)C 10=20;20,21=21
7768

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[O:3][C@:1]([C:10]([H:22])([H:23])[H:24])([O-:2])[O:9][C@@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t1\t2')
n_O > σ^*_C-O CC[C@H](C)O[C@@:20](C)([O-:10])[O:21]C(=O)C>>CC[C@H](C)O[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@H](C)O[C@@:21]([CH3:20])([O-:10])OC(=O)C>>CC[C@H](C)O[C@@-:21]([O:10][CH3:20])OC(=O)C 10=20;20,21=21
7768

---

[H:25][C:13]([H:26])([H:27])[C:11](=[O:12])[O:3][C@:1]([C:10]([H:22])([H:23])[H:24])([O-:2])[O:9][C@@:6]([H:7])([C:8]([H:19])([H:20])[H:21])[C:5]([H:17])([H:18])[C:4]([H:14])([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@H](C)O[C@@:20](C)([O-:10])[O:21]C(=O)C>>CC[C@H](C)O[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][CH2:11][C@H](C)O[C@@:20](C)([O-])[O:21]C(=O)C>>C[C@@H]([CH2+:11])O[C@@:20](C)([CH3:10])[O-].CC(=O)[O-:21] 10,11=10,20;20,21=21
7768

---

[H:21][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:22])[H:23])[O:7][H:26])[H:24])[H:25].[H:15][C:3]([H:16])([H:17])[C:4](=[O:5])[O:6][C:1](=[O:2])[C:8]([H:18])([H:19])[H:20]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '15\tsigma\t3\t2; 4\tpi\t5\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])C.c1ccc(cc1)[OH:10]>>CC(=O)O[C:20](C)([O-:21])[OH+:10]c1ccccc1 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OC(=O)C.c1ccc(cc1)[OH:10]>>[H:20][OH+:10]c1ccccc1.CC(=O)O[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
7771

---

[H:21][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:22])[H:23])[O:7][H:26])[H:24])[H:25].[H:15][C:3]([H:16])([H:17])[C:4](=[O:5])[O:6][C:1](=[O:2])[C:8]([H:18])([H:19])[H:20]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '25\tsigma\t14\t2; 9\tsigma\t10\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])C.c1ccc(cc1)[OH:10]>>CC(=O)O[C:20](C)([O-:21])[OH+:10]c1ccccc1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)[OH:10].CC(=O)OC(=O)C>>[H:20][OH+:10]c1c[cH-:23][cH:22][c:21]c1.CC(=O)OC(=O)C 10=20;20,21=21,22;22,23=23
7771

---

[H:21][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:22])[H:23])[O:7][H:26])[H:24])[H:25].[H:15][C:3]([H:16])([H:17])[C:4](=[O:5])[O:6][C:1](=[O:2])[C:8]([H:18])([H:19])[H:20]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '11\tpi\t10\t2; 9\tsigma\t21\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])C.c1ccc(cc1)[OH:10]>>CC(=O)O[C:20](C)([O-:21])[OH+:10]c1ccccc1 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc([cH:20][cH:21]1)[OH:10].CC(=O)OC(=O)C>>[H-:23].[cH:21]=[c:22]c=cc1[cH:20][OH+:10]1.CC(=O)OC(=O)C 10=20;20,21=21,22;22,23=23
7771

---

[H:21][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:22])[H:23])[O:7][H:26])[H:24])[H:25].[H:15][C:3]([H:16])([H:17])[C:4](=[O:5])[O:6][C:1](=[O:2])[C:8]([H:18])([H:19])[H:20]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])C.c1ccc(cc1)[OH:10]>>CC(=O)O[C:20](C)([O-:21])[OH+:10]c1ccccc1 10=20;20,21=21
n_O > σ^*_C:C CC(=O)OC(=O)C.c1cc[c:20]([cH:21]c1)[OH:10]>>CC(=O)OC(=O)C.[cH-:21]1cccc[c:20]1=[OH+:10] 10=20;20,21=21
7771

---

[H:21][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:22])[H:23])[O:7][H:26])[H:24])[H:25].[H:15][C:3]([H:16])([H:17])[C:4](=[O:5])[O:6][C:1](=[O:2])[C:8]([H:18])([H:19])[H:20]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tpi\t10\t2; 9\tsigma\t21\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])C.c1ccc(cc1)[OH:10]>>CC(=O)O[C:20](C)([O-:21])[OH+:10]c1ccccc1 10=20;20,21=21
σ_C-H > π_C-C > π^*_C=O [H:13][c:12]1ccc([cH:10][cH:11]1)O.CC(=O)O[C:20](=[O:21])C>>[H+:13].[cH:11]=[c:12]c=cc(=[cH:10][C:20](C)([O-:21])OC(=O)C)O 10,11=10,20;12,13=11,12;20,21=21
7771

---

[H:21][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:22])[H:23])[O:7][H:26])[H:24])[H:25].[H:15][C:3]([H:16])([H:17])[C:4](=[O:5])[O:6][C:1](=[O:2])[C:8]([H:18])([H:19])[H:20]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])C.c1ccc(cc1)[OH:10]>>CC(=O)O[C:20](C)([O-:21])[OH+:10]c1ccccc1 10=20;20,21=21
σ_C:C > π^*_C=O CC(=O)O[C:20](=[O:21])C.c1cc[c:10]([cH:11]c1)O>>CC(=O)O[C:20](C)([c:10]1(cccc[cH+:11]1)O)[O-:21] 10,11=10,20;20,21=21
7771

---

[H:21][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:22])[H:23])[O:7][H:26])[H:24])[H:25].[H:15][C:3]([H:16])([H:17])[C:4](=[O:5])[O:6][C:1](=[O:2])[C:8]([H:18])([H:19])[H:20]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('15\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])C.c1ccc(cc1)[OH:10]>>CC(=O)O[C:20](C)([O-:21])[OH+:10]c1ccccc1 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11]C(=O)O[C:20](=[O:21])C.c1ccc(cc1)O>>[H:10][C:20](C)([O-:21])OC(=O)[CH2+:11].c1ccc(cc1)O 10,11=10,20;20,21=21
7771

---

[H:21][c:9]1[c:14]([c:13]([c:12]([c:11]([c:10]1[H:22])[H:23])[O:7][H:26])[H:24])[H:25].[H:15][C:3]([H:16])([H:17])[C:4](=[O:5])[O:6][C:1](=[O:2])[C:8]([H:18])([H:19])[H:20]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('21\tsigma\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])C.c1ccc(cc1)[OH:10]>>CC(=O)O[C:20](C)([O-:21])[OH+:10]c1ccccc1 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1ccc(cc1)O.CC(=O)O[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])OC(=O)C.c1cc(cc[c+:11]1)O 10,11=10,20;20,21=21
7771

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@@+:1]([H:2])[C@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][O@+:21](c1ccccc1)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cccc(c1)[O@@H+][C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H-:21].CC(=O)[O:10][c:20]1cccc(c1)[O@@H+][C@](C)([O-])OC(=O)C 10=20;20,21=21
7774

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@@+:1]([H:2])[C@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '23\tsigma\t8\t2; 7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O@+:21](c1ccccc1)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)[O@@H+][C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O@H+]c1c[cH-:23][cH:22][c:21]c1 10=20;20,21=21,22;22,23=23
7774

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@@+:1]([H:2])[C@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t6\t2; 7\tpi\t8\t2')
n_O > σ^*_H-O [H:20][O@+:21](c1ccccc1)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)[O@@H+][C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[cH-:23]=cc(=c[c:21]=[cH:22])[O@@H+][C@](C)([O-])OC(=O)C 10=20;20,21=21,22;22,23=23
7774

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@@+:1]([H:2])[C@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '15\tpi\t14\t2; 16\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][O@+:21](c1ccccc1)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])O[C@@](C)([O-])[O@H+]c1ccccc1.CC(=O)[O-:10]>>[H-:23].CC(=O)[O:10][O:20][C:21](=[CH2:22])O[C@@](C)([O-])[O@H+]c1ccccc1 10=20;20,21=21,22;22,23=23
7774

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@@+:1]([H:2])[C@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O@+:21](c1ccccc1)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C:20](=O)[O-:10].CC(=O)O[C@@](C)([O-])[O@H+]c1ccccc1>>[CH3-:21].CC(=O)O[C@@](C)([O-])[O@H+]c1ccccc1.[C:20](=O)=[O:10] 10=20;20,21=21
7774

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@@+:1]([H:2])[C@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '28\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][O@+:21](c1ccccc1)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)O[C@@](C)([O-])[O@H+]c1ccccc1.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C[C@]([O-])([O@H+]c1ccccc1)OC(=O)[CH2-:21] 10=20;20,21=21
7774

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@@+:1]([H:2])[C@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t20\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](c1ccccc1)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][c:10]1ccccc1[O@@+:21]([H:20])[C@](C)([O-])OC(=O)C.CC(=O)[O-]>>[H+:11].[H:20][c:10]1ccccc1[O:21][C@](C)([O-])OC(=O)C.CC(=O)[O-] 10,11=10,20;20,21=21
7774

---

[H:10022][c:10007]1[c:10008]([c:10009]([c:10004]([c:10005]([c:10006]1[H:10021])[H:10020])[O@@+:10001]([H:10002])[C@:10010]([C:10011]([H:10025])([H:10026])[H:10027])([O-:10012])[O:10013][C:10014](=[O:10015])[C:10016]([H:10028])([H:10029])[H:10030])[H:10024])[H:10023].[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@@+:1]([H:2])[C@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10010\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](c1ccccc1)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10].CC(=O)O[C@@](C)([O-])[O@H+]c1ccccc1>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O@H+]c1ccccc1.CC(=O)O[C@@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@+:21](c1ccccc1)[C@](C)([O-])OC(=O)C.CC(=O)[O-].CC(=O)O[C@@:11](C)([O-])[O@H+:10]c1ccccc1>>[H][O@+:10]([H:20])c1ccccc1.CC(=O)[O-].CC(=O)O[C@+:11](C)[O-].CC(=O)O[C@@](C)([O-])[O:21]c1ccccc1 10,11=10,20;20,21=21
7776

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[O:8][C@:1]([C:7]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:15])([H:16])[H:17])[H:25])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t7\t2; 1\tsigma\t8\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)([O-:10])Oc1ccccc1>>CC(=O)[O-:21].C[C@@:20](=[O:10])Oc1ccccc1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@:22]([O-:10])([O:23]c1ccccc1)OC(=O)C>>[H:20][O:10][C@@:22](=[CH2:21])OC(=O)C.c1ccc(cc1)[O-:23] 10=20;20,21=21,22;22,23=23
7777

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[O:8][C@:1]([C:7]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:15])([H:16])[H:17])[H:25])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tpi\t12\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)([O-:10])Oc1ccccc1>>CC(=O)[O-:21].C[C@@:20](=[O:10])Oc1ccccc1 10=20;20,21=21
n_O > π^*_C-C CC(=O)O[C@@](C)([O-:10])Oc1c[cH:20][cH:21]cc1>>[cH-:21]=cc=c1c[cH:20][O:10][C@](O1)(C)OC(=O)C 10=20;20,21=21
7777

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[O:8][C@:1]([C:7]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:15])([H:16])[H:17])[H:25])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '25\tsigma\t14\t2; 13\tpi\t12\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)([O-:10])Oc1ccccc1>>CC(=O)[O-:21].C[C@@:20](=[O:10])Oc1ccccc1 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1O[C@](C)([O-:10])OC(=O)C>>[H:20][O:10][C@@](C)(Oc(=cc=[cH-:23])[c:21]=[cH:22])OC(=O)C 10=20;20,21=21,22;22,23=23
7777

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[O:8][C@:1]([C:7]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:15])([H:16])[H:17])[H:25])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tpi\t10\t2; 9\tpi\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)([O-:10])Oc1ccccc1>>CC(=O)[O-:21].C[C@@:20](=[O:10])Oc1ccccc1 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-O CC(=O)[O:21][C@@:20](C)([O-])O[c:12]1[cH:13]cc[cH:10][cH:11]1>>[cH:11]=[c:12]O[C@:20](C)([cH:10]=cc=[cH+:13])[O-].CC(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7777

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@+:1]([H:2])[C@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tpi\t9\t2')
n_O > σ^*_H-O [H:20][O@@+:21](c1ccccc1)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
n_O > σ^*_H-O > π^*_C-C [H:20][O@@+:21]([c:22]1[cH:23]cccc1)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[cH-:23]=cc=cc=[c:22]=[O+:21][C@](C)([O-])OC(=O)C 10=20;20,21=21,22;22,23=23
7780

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@+:1]([H:2])[C@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '23\tsigma\t8\t2; 7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O@@+:21](c1ccccc1)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)[O@H+][C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O@@H+]c1c[cH-:23][cH:22][c:21]c1 10=20;20,21=21,22;22,23=23
7780

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@+:1]([H:2])[C@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O@@+:21](c1ccccc1)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
n_O > σ^*_C:C CC(=O)[O-:10].CC(=O)O[C@@](C)([O-])[O@@H+]c1[cH:21][cH:20]ccc1>>CC(=O)[O:10][cH:20]1[cH-:21]c(ccc1)[O@H+][C@](C)([O-])OC(=O)C 10=20;20,21=21
7780

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@+:1]([H:2])[C@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O@@+:21](c1ccccc1)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
n_O > σ^*_C:C CC(=O)[O-:10].CC(=O)O[C@@](C)([O-])[O@@H+]c1[cH:20][cH:21]ccc1>>CC(=O)[O:10][cH:20]1[cH-:21]cccc1[O@H+][C@](C)([O-])OC(=O)C 10=20;20,21=21
7780

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@+:1]([H:2])[C@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t25\t2')
n_O > σ^*_H-O [H:20][O@@+:21](c1ccccc1)[C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@]([O-])([O@@H+]c1ccccc1)OC(=O)C.CC(=O)[O-:10]>>[H-:21].CC(=O)[O:10][CH2:20][C@]([O-])([O@@H+]c1ccccc1)OC(=O)C 10=20;20,21=21
7780

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@@+:1]([H:2])[C@@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O@+:21](c1ccccc1)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
n_O > σ^*_C-C CC(=O)[O-:10].CC(=O)O[C@:21]([CH3:20])([O-])[O@H+]c1ccccc1>>CC(=O)[O:10][CH3:20].CC(=O)O[C@-:21]([O-])[O@H+]c1ccccc1 10=20;20,21=21
7783

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@@+:1]([H:2])[C@@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '31\tsigma\t17\t2; 18\tpi\t19\t2')
n_O > σ^*_H-O [H:20][O@+:21](c1ccccc1)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[O-:10].CC(=O)O[C@](C)([O-])[O@H+]c1ccccc1>>[H:20][O:10][C:22](=[CH2:21])[O-:23].CC(=O)O[C@](C)([O-])[O@H+]c1ccccc1 10=20;20,21=21,22;22,23=23
7783

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@@+:1]([H:2])[C@@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('14\tsigma\t16\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](c1ccccc1)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21](c1ccccc1)[C@@](C)([O-])O[C:10](=O)[CH3:11].CC(=O)[O-]>>[H:20][C:10](=O)O[C@](C)([O-])[O:21]c1ccccc1.[CH3+:11].CC(=O)[O-] 10,11=10,20;20,21=21
7783

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@@+:1]([H:2])[C@@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('18\tsigma\t17\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21](c1ccccc1)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21](c1ccccc1)[C@@](C)([O-])OC(=O)C.[CH3:11][C:10](=O)[O-]>>[H:20][C:10](=O)[O-].[CH3+:11].CC(=O)O[C@](C)([O-])[O:21]c1ccccc1 10,11=10,20;20,21=21
7783

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[O:8][C@@:1]([C:7]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:15])([H:16])[H:17])[H:25])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tsigma\t13\t2; 12\tsigma\t11\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](C)([O-:10])Oc1ccccc1>>CC(=O)[O-:21].C[C@:20](=[O:10])Oc1ccccc1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)O[C@@](C)([O-:10])OC(=O)C>>[H:20][O:10][C@](C)(Oc1c[cH-:23][cH:22][c:21]c1)OC(=O)C 10=20;20,21=21,22;22,23=23
7786

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[O:8][C@@:1]([C:7]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:15])([H:16])[H:17])[H:25])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t4\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](C)([O-:10])Oc1ccccc1>>CC(=O)[O-:21].C[C@:20](=[O:10])Oc1ccccc1 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)O[C@](C)([O-:10])Oc1ccccc1>>[H:20][O:10][C@](C)(Oc1ccccc1)OC(=O)[CH2-:21] 10=20;20,21=21
7786

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[O:8][C@@:1]([C:7]([H:18])([H:19])[H:20])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:15])([H:16])[H:17])[H:25])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](C)([O-:10])Oc1ccccc1>>CC(=O)[O-:21].C[C@:20](=[O:10])Oc1ccccc1 10=20;20,21=21
σ_C:C > σ^*_C-O CC(=O)[O:21][C@:20](C)([O-])Oc1cc[cH:10][cH:11]c1>>CC(=O)[O-:21].C[C@:20]1([cH:10]2ccc(c[cH+:11]2)O1)[O-] 10,11=10,20;20,21=21
7786

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@+:1]([H:2])[C@@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](c1ccccc1)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
n_O > σ^*_C-O CC(=O)[O-:10].CC(=O)O[C@](C)([O-])[O@@H+:21][c:20]1ccccc1>>CC(=O)[O:10][c:20]1ccccc1.CC(=O)O[C@@](C)([OH:21])[O-] 10=20;20,21=21
7789

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@+:1]([H:2])[C@@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '24\tsigma\t9\t2; 4\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](c1ccccc1)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][c:21]1cccc[c:22]1[O@H+:23][C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([OH:23])[O-].c1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
7789

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@+:1]([H:2])[C@@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O@@+:21](c1ccccc1)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
n_O > σ^*_C:C CC(=O)[O-:10].CC(=O)O[C@](C)([O-])[O@@H+]c1[cH:20][cH:21]ccc1>>CC(=O)[O:10][cH:20]1[cH-:21]cccc1[O@H+][C@@](C)([O-])OC(=O)C 10=20;20,21=21
7789

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@+:1]([H:2])[C@@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tpi\t15\t2')
n_O > σ^*_H-O [H:20][O@@+:21](c1ccccc1)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
n_O > π^*_C=O CC(=O)[O-:10].C[C:20](=[O:21])O[C@](C)([O-])[O@@H+]c1ccccc1>>CC(=O)[O:10][C:20](C)([O-:21])O[C@](C)([O-])[O@@H+]c1ccccc1 10=20;20,21=21
7789

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@+:1]([H:2])[C@@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '19\tpi\t18\t2')
n_O > σ^*_H-O [H:20][O@@+:21](c1ccccc1)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
n_O > π^*_O=C C[C:21](=[O:20])[O-:10].CC(=O)O[C@](C)([O-])[O@@H+]c1ccccc1>>C[C-:21]1[O:20][O:10]1.CC(=O)O[C@](C)([O-])[O@@H+]c1ccccc1 10=20;20,21=21
7789

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@+:1]([H:2])[C@@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tpi\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](c1ccccc1)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O@@+:21]([c:11]1[cH:10]cccc1)[C@@](C)([O-])OC(=O)C.CC(=O)[O-]>>[H:20][cH:10]=cc=cc=[c+:11][O:21][C@@](C)([O-])OC(=O)C.CC(=O)[O-] 10,11=10,20;20,21=21
7789

---

[H:22][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:21])[H:20])[O@+:1]([H:2])[C@@:10]([C:11]([H:25])([H:26])[H:27])([O-:12])[O:13][C:14](=[O:15])[C:16]([H:28])([H:29])[H:30])[H:24])[H:23].[H:31][C:17]([H:32])([H:33])[C:18](=[O:19])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('13\tsigma\t10\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21](c1ccccc1)[C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O:21]c1ccccc1 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@@+:21](c1ccccc1)[C@@:11](C)([O-])[O:10]C(=O)C.CC(=O)[O-]>>[H:20][O:10]C(=O)C.CC(=O)[O-].C[C@@+:11]([O-])[O:21]c1ccccc1 10,11=10,20;20,21=21
7789

---

[H:15]/[C:4](=[N:5]\[O:7][H:16])/[C:3]([H:12])([H:13])[H:14].[H:17][C:6]([H:18])([H:19])[C:8](=[O:9])[O:10][C:1](=[O:2])[C:11]([H:20])([H:21])[H:22]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > π^*_C=O C/C=N/[OH:10].CC(=O)O[C:20](=[O:21])C>>C/C=N/[OH+:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C [CH3:20]/[CH:21]=N/[OH:10].CC(=O)OC(=O)C>>[H]/[C-:21]=N/[OH+:10][CH3:20].CC(=O)OC(=O)C 10=20;20,21=21
7792

---

[H:15]/[C:4](=[N:5]\[O:7][H:16])/[C:3]([H:12])([H:13])[H:14].[H:17][C:6]([H:18])([H:19])[C:8](=[O:9])[O:10][C:1](=[O:2])[C:11]([H:20])([H:21])[H:22]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t12\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C/C=N/[OH:10].CC(=O)O[C:20](=[O:21])C>>C/C=N/[OH+:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10]/C=N/O.CC(=O)O[C:20](=[O:21])C>>[H+:11].CC(=O)O[C:20](C)([CH2:10]/C=N/O)[O-:21] 10,11=10,20;20,21=21
7792

---

[H:15]/[C:4](=[N:5]\[O:7][H:16])/[C:3]([H:12])([H:13])[H:14].[H:17][C:6]([H:18])([H:19])[C:8](=[O:9])[O:10][C:1](=[O:2])[C:11]([H:20])([H:21])[H:22]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tpi\t8\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C/C=N/[OH:10].CC(=O)O[C:20](=[O:21])C>>C/C=N/[OH+:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
π_O=C > π^*_C=O C/C=N/O.C[C:11](=[O:10])O[C:20](=[O:21])C>>C/C=N/O.C[C+:11]1[O:10][C:20](O1)(C)[O-:21] 10,11=10,20;20,21=21
7792

---

[H:15]/[C:4](=[N:5]\[O:7][H:16])/[C:3]([H:12])([H:13])[H:14].[H:17][C:6]([H:18])([H:19])[C:8](=[O:9])[O:10][C:1](=[O:2])[C:11]([H:20])([H:21])[H:22]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('15\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C/C=N/[OH:10].CC(=O)O[C:20](=[O:21])C>>C/C=N/[OH+:10][C:20](C)([O-:21])OC(=O)C 10=20;20,21=21
σ_H-C > π^*_C=O [H:10]/[C:11](=N\O)/C.CC(=O)O[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])OC(=O)C.C/[C+:11]=N/O 10,11=10,20;20,21=21
7792

---

[H:23]/[C:12](=[N:11]\[O@+:1]([H:2])[C@:4]([C:5]([H:17])([H:18])[H:19])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:20])([H:21])[H:22])/[C:13]([H:24])([H:25])[H:26].[H:27][C:14]([H:28])([H:29])[C:15](=[O:16])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@](C)([O-])OC(=O)C)/N=C/C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([C@](C)([O-])O[C:11](=O)[CH3:10])/N=C/C.CC(=O)[O-]>>[H:20][CH3:10].C/C=N/[O:21][C@](C)([O-])O[C+:11]=O.CC(=O)[O-] 10,11=10,20;20,21=21
7795

---

[H:23]/[C:12](=[N:11]\[O@+:1]([H:2])[C@:4]([C:5]([H:17])([H:18])[H:19])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:20])([H:21])[H:22])/[C:13]([H:24])([H:25])[H:26].[H:27][C:14]([H:28])([H:29])[C:15](=[O:16])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('14\tsigma\t15\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@](C)([O-])OC(=O)C)/N=C/C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([C@](C)([O-])OC(=O)C)/N=C/C.[CH3:10][C:11](=O)[O-]>>[H:20][CH3:10].C/C=N/[O:21][C@](C)([O-])OC(=O)C.[C+:11](=O)[O-] 10,11=10,20;20,21=21
7795

---

[H:10023]/[C:10012](=[N:10011]\[O@+:10001]([H:10002])[C@:10004]([C:10005]([H:10017])([H:10018])[H:10019])([O-:10006])[O:10007][C:10008](=[O:10009])[C:10010]([H:10020])([H:10021])[H:10022])/[C:10013]([H:10024])([H:10025])[H:10026].[H:23]/[C:12](=[N:11]\[O@+:1]([H:2])[C@:4]([C:5]([H:17])([H:18])[H:19])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:20])([H:21])[H:22])/[C:13]([H:24])([H:25])[H:26].[H:27][C:14]([H:28])([H:29])[C:15](=[O:16])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10011\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@](C)([O-])OC(=O)C)/N=C/C.C/C=N/[O@H+][C@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/[O@H+][C@](C)([O-])OC(=O)C.C/C=N/[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
σ_O-N > σ^*_H-O [H:20][O@+:21]([C@](C)([O-])OC(=O)C)/N=C/C.C/C=[N:11]/[O@H+:10][C@](C)([O-])OC(=O)C.CC(=O)[O-]>>[H][O@@+:10]([H:20])[C@](C)([O-])OC(=O)C.CC=[N+:11].C/C=N/[O:21][C@](C)([O-])OC(=O)C.CC(=O)[O-] 10,11=10,20;20,21=21
7797

---

[H:15]/[C:5](=[N:6]\[O:7][C@:1]([C:8]([H:16])([H:17])[H:18])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:19])([H:20])[H:21])/[C:4]([H:12])([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tpi\t9\t2')
n_O > σ^*_C-O C/C=N/O[C@:20](C)([O-:10])[O:21]C(=O)C>>C/C=N/O[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C C/C=N/O[C@](C)([O-:10])O[C:21](=[O:20])C>>C/C=N/O[C@]1(O[C-:21]([O:20][O:10]1)C)C 10=20;20,21=21
7798

---

[H:15]/[C:5](=[N:6]\[O:7][C@:1]([C:8]([H:16])([H:17])[H:18])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:19])([H:20])[H:21])/[C:4]([H:12])([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=N/O[C@:20](C)([O-:10])[O:21]C(=O)C>>C/C=N/O[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_O-N > σ^*_C-O C/C=[N:11]/[O:10][C@:20](C)([O-])[O:21]C(=O)C>>CC=[N+:11].C[C@:20](=[O:10])[O-].CC(=O)[O-:21] 10,11=10,20;20,21=21
7798

---

[H:10015]/[C:10005](=[N:10006]\[O:10007][C@:10001]([C:10008]([H:10016])([H:10017])[H:10018])([O-:10002])[O:10003][C:10009](=[O:10010])[C:10011]([H:10019])([H:10020])[H:10021])/[C:10004]([H:10012])([H:10013])[H:10014].[H:15]/[C:5](=[N:6]\[O:7][C@:1]([C:8]([H:16])([H:17])[H:18])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:19])([H:20])[H:21])/[C:4]([H:12])([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=N/O[C@](C)([O-])OC(=O)C.C/C=N/O[C@:20](C)([O-:10])[O:21]C(=O)C>>C/C=N/O[C@:20](=[O:10])C.C/C=N/O[C@](C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C/C=N/O[C@:10](C)([O-:11])OC(=O)C.C/C=N/O[C@:20](C)([O-])[O:21]C(=O)C>>C/C=N/O[C@:20](C)([C@@:10](C)(OC(=O)C)O/N=C/C)[O-].CC(=O)[O-:21].[O:11] 10,11=10,20;20,21=21
7800

---

[H:10001]/[C:10002](=[N:10003]\[O:10004][C:10006](=[O:10007])[C:10008]([H:10013])([H:10014])[H:10015])/[C:10009]([H:10016])([H:10017])[H:10018].[H:1]/[C:2](=[N:3]\[O:4][C:6](=[O:7])[C:8]([H:13])([H:14])[H:15])/[C:9]([H:16])([H:17])[H:18].[H:19][C:10]([H:20])([H:21])[C:11](=[O:12])[O-:5]
('5\tsp3\tNone\t2', '1\tsigma\t2\t2; 3\tsigma\t4\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t2\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > σ^*_N-O [H:20]/[C:21](=[N:22]\[O:23]C(=O)C)/C.C/C=N/OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/OC(=O)C.C[C:21]#[N:22].CC(=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_N-O [H:10]/[C:11](=N\OC(=O)C)/C.[H:20]/[C:21](=[N:22]\[O:23]C(=O)C)/C.CC(=O)[O-]>>[H:10][H:20].C[C:21]#[N:22].C/[C+:11]=N/OC(=O)C.CC(=O)[O-:23].CC(=O)[O-] 10,11=10,20;20,21=21,22;22,23=23
7803

---

[H:23]/[C:12](=[N:11]\[O@@+:1]([H:2])[C@:4]([C:5]([H:17])([H:18])[H:19])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:20])([H:21])[H:22])/[C:13]([H:24])([H:25])[H:26].[H:27][C:14]([H:28])([H:29])[C:15](=[O:16])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tpi\t12\t2; 13\tsigma\t24\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@](C)([O-])OC(=O)C)/N=C/C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
σ_C-H > π_N=C > σ^*_H-O [H:13][CH2:12]/[CH:11]=[N:10]/[O@@+:21]([H:20])[C@](C)([O-])OC(=O)C.CC(=O)[O-]>>[H+:13].[H:20][N:10]([CH:11]=[CH2:12])[O:21][C@](C)([O-])OC(=O)C.CC(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21
7804

---

[H:23]/[C:12](=[N:11]\[O@@+:1]([H:2])[C@:4]([C:5]([H:17])([H:18])[H:19])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:20])([H:21])[H:22])/[C:13]([H:24])([H:25])[H:26].[H:27][C:14]([H:28])([H:29])[C:15](=[O:16])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('16\tpi\t15\t2; 14\tsigma\t27\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@](C)([O-])OC(=O)C)/N=C/C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/[O:21][C@](C)([O-])OC(=O)C 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH2:12][C:11](=[O:10])[O-].[H:20][O@@+:21]([C@](C)([O-])OC(=O)C)/N=C/C>>[H+:13].[H:20][O:10][C:11](=[CH2:12])[O-].C/C=N/[O:21][C@](C)([O-])OC(=O)C 10,11=10,20;12,13=11,12;20,21=21
7804

---

[H:23]/[C:12](=[N:11]\[O@+:1]([H:2])[C@@:4]([C:5]([H:17])([H:18])[H:19])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:20])([H:21])[H:22])/[C:13]([H:24])([H:25])[H:26].[H:27][C:14]([H:28])([H:29])[C:15](=[O:16])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tpi\t11\t2; 1\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)/N=C/C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > π^*_C=N > σ^*_O-H [H:23][O@+:22]([C@@](C)([O-])OC(=O)C)/[N:21]=[CH:20]/C.CC(=O)[O-:10]>>[H-:23].C[CH:20]([N:21]=[O+:22][C@@](C)([O-])OC(=O)C)[O:10]C(=O)C 10=20;20,21=21,22;22,23=23
7807

---

[H:23]/[C:12](=[N:11]\[O@+:1]([H:2])[C@@:4]([C:5]([H:17])([H:18])[H:19])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:20])([H:21])[H:22])/[C:13]([H:24])([H:25])[H:26].[H:27][C:14]([H:28])([H:29])[C:15](=[O:16])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '20\tsigma\t10\t2; 8\tpi\t9\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)/N=C/C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])O[C@](C)([O-])[O@@H+]/N=C/C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/[O@H+][C@@](C)([O-])O[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
7807

---

[H:23]/[C:12](=[N:11]\[O@+:1]([H:2])[C@@:4]([C:5]([H:17])([H:18])[H:19])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:20])([H:21])[H:22])/[C:13]([H:24])([H:25])[H:26].[H:27][C:14]([H:28])([H:29])[C:15](=[O:16])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '15\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)/N=C/C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C C/C=N/[O@H+][C@@](C)([O-])OC(=O)C.[CH3:21][C:20](=O)[O-:10]>>[CH3-:21].C/C=N/[O@H+][C@@](C)([O-])OC(=O)C.[C:20](=O)=[O:10] 10=20;20,21=21
7807

---

[H:23]/[C:12](=[N:11]\[O@+:1]([H:2])[C@@:4]([C:5]([H:17])([H:18])[H:19])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:20])([H:21])[H:22])/[C:13]([H:24])([H:25])[H:26].[H:27][C:14]([H:28])([H:29])[C:15](=[O:16])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)/N=C/C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@+:21]([C@@:10](C)([O-:11])OC(=O)C)/N=C/C.CC(=O)[O-]>>[H:20][C@:10](C)(OC(=O)C)[O:21]/N=C/C.CC(=O)[O-].[O:11] 10,11=10,20;20,21=21
7807

---

[H:23]/[C:12](=[N:11]\[O@+:1]([H:2])[C@@:4]([C:5]([H:17])([H:18])[H:19])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:20])([H:21])[H:22])/[C:13]([H:24])([H:25])[H:26].[H:27][C:14]([H:28])([H:29])[C:15](=[O:16])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('24\tsigma\t13\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)/N=C/C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]/C=N/[O@+:21]([H:20])[C@@](C)([O-])OC(=O)C.CC(=O)[O-]>>[H:20][H:10].CC(=O)[O-].CC(=O)O[C@](C)([O-])[O:21]/N=C/[CH2+:11] 10,11=10,20;20,21=21
7807

---

[H:10023]/[C:10012](=[N:10011]\[O@+:10001]([H:10002])[C@@:10004]([C:10005]([H:10017])([H:10018])[H:10019])([O-:10006])[O:10007][C:10008](=[O:10009])[C:10010]([H:10020])([H:10021])[H:10022])/[C:10013]([H:10024])([H:10025])[H:10026].[H:23]/[C:12](=[N:11]\[O@+:1]([H:2])[C@@:4]([C:5]([H:17])([H:18])[H:19])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:20])([H:21])[H:22])/[C:13]([H:24])([H:25])[H:26].[H:27][C:14]([H:28])([H:29])[C:15](=[O:16])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)/N=C/C.C/C=N/[O@H+][C@@](C)([O-])OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/[O@H+][C@@](C)([O-])OC(=O)C.C/C=N/[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O@+:11]([C@@](C)([O-])OC(=O)C)/N=C/C.[H:20][O@+:21]([C@@](C)([O-])OC(=O)C)/N=C/C.CC(=O)[O-]>>[H:10][H:20].C/C=N/[O:21][C@@](C)([O-])OC(=O)C.C/C=N/[O+2:11][C@@](C)([O-])OC(=O)C.CC(=O)[O-] 10,11=10,20;20,21=21
7809

---

[H:15]/[C:5](=[N:6]\[O:7][C@@:1]([C:8]([H:16])([H:17])[H:18])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:19])([H:20])[H:21])/[C:4]([H:12])([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t4\t2')
n_O > σ^*_C-O C/C=N/O[C@@:20](C)([O-:10])[O:21]C(=O)C>>C/C=N/O[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]/C=N/O[C@@](C)([O-:10])OC(=O)C>>[H:20][O:10][C@@](C)(OC(=O)C)O/N=C/[CH2-:21] 10=20;20,21=21
7810

---

[H:15]/[C:5](=[N:6]\[O:7][C@@:1]([C:8]([H:16])([H:17])[H:18])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:19])([H:20])[H:21])/[C:4]([H:12])([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=N/O[C@@:20](C)([O-:10])[O:21]C(=O)C>>C/C=N/O[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
π_C=O > σ^*_C-O C/C=N/O[C@@:20](C)([O-])[O:21][C:10](=[O:11])C>>C/C=N/O[C@@:20](C)([C:10](C)([O-:21])[O+:11])[O-] 10,11=10,20;20,21=21
7810

---

[H:15]/[C:5](=[N:6]\[O:7][C@@:1]([C:8]([H:16])([H:17])[H:18])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:19])([H:20])[H:21])/[C:4]([H:12])([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=N/O[C@@:20](C)([O-:10])[O:21]C(=O)C>>C/C=N/O[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C/C=N/O[C@@:20](C)([O-])[O:21][C:10](=O)[CH3:11]>>[CH3+:11].C/C=N/O[C@@:20](C)([C:10](=O)[O-:21])[O-] 10,11=10,20;20,21=21
7810

---

[H:15]/[C:5](=[N:6]\[O:7][C@@:1]([C:8]([H:16])([H:17])[H:18])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:19])([H:20])[H:21])/[C:4]([H:12])([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=N/O[C@@:20](C)([O-:10])[O:21]C(=O)C>>C/C=N/O[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@:20]([O-])([O:21]C(=O)C)O/N=C/C>>[H:10][C@@:20]([CH2+:11])([O-])O/N=C/C.CC(=O)[O-:21] 10,11=10,20;20,21=21
7810

---

[H:15]/[C:5](=[N:6]\[O:7][C@@:1]([C:8]([H:16])([H:17])[H:18])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:19])([H:20])[H:21])/[C:4]([H:12])([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('19\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=N/O[C@@:20](C)([O-:10])[O:21]C(=O)C>>C/C=N/O[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]C(=O)[O:21][C@:20](C)([O-])O/N=C/C>>[H:10][C@@:20](C)([O-])O/N=C/C.[CH2+:11]C(=O)[O-:21] 10,11=10,20;20,21=21
7810

---

[H:10015]/[C:10005](=[N:10006]\[O:10007][C@@:10001]([C:10008]([H:10016])([H:10017])[H:10018])([O-:10002])[O:10003][C:10009](=[O:10010])[C:10011]([H:10019])([H:10020])[H:10021])/[C:10004]([H:10012])([H:10013])[H:10014].[H:15]/[C:5](=[N:6]\[O:7][C@@:1]([C:8]([H:16])([H:17])[H:18])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:19])([H:20])[H:21])/[C:4]([H:12])([H:13])[H:14]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=N/O[C@@](C)([O-])OC(=O)C.C/C=N/O[C@@:20](C)([O-:10])[O:21]C(=O)C>>C/C=N/O[C@@:20](=[O:10])C.C/C=N/O[C@@](C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C/C=N/O[C@@:10](C)([O-])[O:11]C(=O)C.C/C=N/O[C@@:20](C)([O-])[O:21]C(=O)C>>C/C=N/O[C@:10](C)([C@@:20](C)([O-])O/N=C/C)[O-].CC(=O)[O-:21].CC(=O)[O+:11] 10,11=10,20;20,21=21
7812

---

[H:23]/[C:12](=[N:11]\[O@@+:1]([H:2])[C@@:4]([C:5]([H:17])([H:18])[H:19])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:20])([H:21])[H:22])/[C:13]([H:24])([H:25])[H:26].[H:27][C:14]([H:28])([H:29])[C:15](=[O:16])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@](C)([O-])OC(=O)C)/N=C/C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@@]([O-])([O@H+]/N=C/C)OC(=O)C.CC(=O)[O-:10]>>[H-:21].C/C=N/[O@@H+][C@@]([CH2:20][O:10]C(=O)C)([O-])OC(=O)C 10=20;20,21=21
7813

---

[H:23]/[C:12](=[N:11]\[O@@+:1]([H:2])[C@@:4]([C:5]([H:17])([H:18])[H:19])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:20])([H:21])[H:22])/[C:13]([H:24])([H:25])[H:26].[H:27][C:14]([H:28])([H:29])[C:15](=[O:16])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@](C)([O-])OC(=O)C)/N=C/C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-C C/C=N/[O@@H+][C@@](C)([O-])O[C:21](=O)[CH3:20].CC(=O)[O-:10]>>C/C=N/[O@@H+][C@@](C)([O-])O[C-:21]=O.CC(=O)[O:10][CH3:20] 10=20;20,21=21
7813

---

[H:23]/[C:12](=[N:11]\[O@@+:1]([H:2])[C@@:4]([C:5]([H:17])([H:18])[H:19])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:20])([H:21])[H:22])/[C:13]([H:24])([H:25])[H:26].[H:27][C:14]([H:28])([H:29])[C:15](=[O:16])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t23\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@](C)([O-])OC(=O)C)/N=C/C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_C-H [H:21]/[C:20](=N\[O@@H+][C@@](C)([O-])OC(=O)C)/C.CC(=O)[O-:10]>>[H-:21].C/[C:20](=N/[O@@H+][C@@](C)([O-])OC(=O)C)/[O:10]C(=O)C 10=20;20,21=21
7813

---

[H:23]/[C:12](=[N:11]\[O@@+:1]([H:2])[C@@:4]([C:5]([H:17])([H:18])[H:19])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:20])([H:21])[H:22])/[C:13]([H:24])([H:25])[H:26].[H:27][C:14]([H:28])([H:29])[C:15](=[O:16])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '17\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@](C)([O-])OC(=O)C)/N=C/C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@]([O-])([O@H+]/N=C/C)OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/[O@@H+][C@@]([CH2-:21])([O-])OC(=O)C 10=20;20,21=21
7813

---

[H:23]/[C:12](=[N:11]\[O@@+:1]([H:2])[C@@:4]([C:5]([H:17])([H:18])[H:19])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:20])([H:21])[H:22])/[C:13]([H:24])([H:25])[H:26].[H:27][C:14]([H:28])([H:29])[C:15](=[O:16])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@](C)([O-])OC(=O)C)/N=C/C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@@+:21]([C@@:10](C)([O-:11])OC(=O)C)/N=C/C.CC(=O)[O-]>>[H:20][C@:10](C)(OC(=O)C)[O:21]/N=C/C.CC(=O)[O-].[O:11] 10,11=10,20;20,21=21
7813

---

[H:23]/[C:12](=[N:11]\[O@@+:1]([H:2])[C@@:4]([C:5]([H:17])([H:18])[H:19])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:20])([H:21])[H:22])/[C:13]([H:24])([H:25])[H:26].[H:27][C:14]([H:28])([H:29])[C:15](=[O:16])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tpi\t12\t2; 13\tsigma\t24\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@](C)([O-])OC(=O)C)/N=C/C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
σ_C-H > π_N=C > σ^*_H-O [H:13][CH2:12]/[CH:11]=[N:10]/[O@@+:21]([H:20])[C@@](C)([O-])OC(=O)C.CC(=O)[O-]>>[H+:13].[H:20][N:10]([CH:11]=[CH2:12])[O:21][C@@](C)([O-])OC(=O)C.CC(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21
7813

---

[H:23]/[C:12](=[N:11]\[O@@+:1]([H:2])[C@@:4]([C:5]([H:17])([H:18])[H:19])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:20])([H:21])[H:22])/[C:13]([H:24])([H:25])[H:26].[H:27][C:14]([H:28])([H:29])[C:15](=[O:16])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('16\tpi\t15\t2; 14\tsigma\t27\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@](C)([O-])OC(=O)C)/N=C/C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C/C=N/[O:21][C@@](C)([O-])OC(=O)C 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH2:12][C:11](=[O:10])[O-].[H:20][O@@+:21]([C@@](C)([O-])OC(=O)C)/N=C/C>>[H+:13].[H:20][O:10][C:11](=[CH2:12])[O-].C/C=N/[O:21][C@@](C)([O-])OC(=O)C 10,11=10,20;12,13=11,12;20,21=21
7813

---

[H:13][C:3]([H:14])([H:15])[C:4](=[N:5][O:7][H:16])[C:6]([H:17])([H:18])[H:19].[H:20][C:8]([H:21])([H:22])[C:9](=[O:10])[O:11][C:1](=[O:2])[C:12]([H:23])([H:24])[H:25]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > π^*_C=O CC(=N[OH:10])C.CC(=O)O[C:20](=[O:21])C>>CC(=N[OH+:10][C:20](C)([O-:21])OC(=O)C)C 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C:21](=N[OH:10])C.CC(=O)OC(=O)C>>C[C-:21]=N[OH+:10][CH3:20].CC(=O)OC(=O)C 10=20;20,21=21
7816

---

[H:13][C:3]([H:14])([H:15])[C:4](=[N:5][O:7][H:16])[C:6]([H:17])([H:18])[H:19].[H:20][C:8]([H:21])([H:22])[C:9](=[O:10])[O:11][C:1](=[O:2])[C:12]([H:23])([H:24])[H:25]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=N[OH:10])C.CC(=O)O[C:20](=[O:21])C>>CC(=N[OH+:10][C:20](C)([O-:21])OC(=O)C)C 10=20;20,21=21
n_N > π^*_C=O CC(=[N:10]O)C.CC(=O)O[C:20](=[O:21])C>>CC(=[N+:10]([C:20](C)([O-:21])OC(=O)C)O)C 10=20;20,21=21
7816

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@+:1]([H:2])[C@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 11\tpi\t12\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@](C)([O-])OC(=O)C)C 10=20;20,21=21
n_O > σ^*_H-O > π^*_N=C [H:20][O@+:21]([C@](C)([O-])OC(=O)C)[N:22]=[C:23](C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C[C-:23](C)[N:22]=[O+:21][C@](C)([O-])OC(=O)C 10=20;20,21=21,22;22,23=23
7819

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@+:1]([H:2])[C@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@](C)([O-])OC(=O)C)C 10=20;20,21=21
n_O > σ^*_C-C CC(=N[O@H+][C@](C)([O-])OC(=O)C)C.[CH3:21][C:20](=O)[O-:10]>>[CH3-:21].CC(=N[O@H+][C@](C)([O-])OC(=O)C)C.[C:20](=O)=[O:10] 10=20;20,21=21
7819

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@+:1]([H:2])[C@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@](C)([O-])OC(=O)C)C 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@+:21]([C@](C)([O-])[O:10][C:11](=O)C)N=C(C)C.CC(=O)[O-]>>[H:20][O:10][C@@](C)([O-])[O:21]N=C(C)C.C[C+:11]=O.CC(=O)[O-] 10,11=10,20;20,21=21
7819

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@+:1]([H:2])[C@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@](C)([O-])OC(=O)C)C 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([C@](C)([O-])O[C:11](=O)[CH3:10])N=C(C)C.CC(=O)[O-]>>[H:20][CH3:10].CC(=N[O:21][C@](C)([O-])O[C+:11]=O)C.CC(=O)[O-] 10,11=10,20;20,21=21
7819

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@+:1]([H:2])[C@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('15\tsigma\t16\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@](C)([O-])OC(=O)C)C 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([C@](C)([O-])OC(=O)C)N=C(C)C.[CH3:10][C:11](=O)[O-]>>[H:20][CH3:10].CC(=N[O:21][C@](C)([O-])OC(=O)C)C.[C+:11](=O)[O-] 10,11=10,20;20,21=21
7819

---

[H:13][C:4]([H:14])([H:15])[C:5](=[N:6][O:7][C@:1]([C:8]([H:16])([H:17])[H:18])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:19])([H:20])[H:21])[C:12]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tpi\t6\t2; 7\tsigma\t1\t2')
n_O > σ^*_C-O CC(=NO[C@:20](C)([O-:10])[O:21]C(=O)C)C>>CC(=NO[C@:20](=[O:10])C)C.CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C=N > σ^*_O-C C[C:20](=[N:21][O:22][C@:23](C)([O-:10])OC(=O)C)C>>C[C@@-:23](OC(=O)C)[O:10][C:20](C)(C)[N:21]=[O:22] 10=20;20,21=21,22;22,23=23
7822

---

[H:13][C:4]([H:14])([H:15])[C:5](=[N:6][O:7][C@:1]([C:8]([H:16])([H:17])[H:18])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:19])([H:20])[H:21])[C:12]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tpi\t9\t2; 11\tsigma\t19\t2')
n_O > σ^*_C-O CC(=NO[C@:20](C)([O-:10])[O:21]C(=O)C)C>>CC(=NO[C@:20](=[O:10])C)C.CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])O[C@@](C)([O-:10])ON=C(C)C>>[H-:23].CC(=NO[C@]1(O[C:21](=[CH2:22])[O:20][O:10]1)C)C 10=20;20,21=21,22;22,23=23
7822

---

[H:10013][C:10004]([H:10014])([H:10015])[C:10005](=[N:10006][O:10007][C@:10001]([C:10008]([H:10016])([H:10017])[H:10018])([O-:10002])[O:10003][C:10009](=[O:10010])[C:10011]([H:10019])([H:10020])[H:10021])[C:10012]([H:10022])([H:10023])[H:10024].[H:13][C:4]([H:14])([H:15])[C:5](=[N:6][O:7][C@:1]([C:8]([H:16])([H:17])[H:18])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:19])([H:20])[H:21])[C:12]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10010\tpi\t10009\t2; 10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=NO[C@](C)([O-])OC(=O)C)C.CC(=NO[C@:20](C)([O-:10])[O:21]C(=O)C)C>>CC(=NO[C@:20](=[O:10])C)C.CC(=NO[C@](C)([O-])OC(=O)C)C.CC(=O)[O-:21] 10=20;20,21=21
n_O > π_O=C > σ^*_C-O CC(=NO[C@](C)([O-])[O:12][C:11](=[O:10])C)C.CC(=NO[C@:20](C)([O-])[O:21]C(=O)C)C>>CC(=NO[C@@:20](C)([O-])[O:10][C:11](=[O+:12][C@@](C)([O-])ON=C(C)C)C)C.CC(=O)[O-:21] 10,11=10,20;12=11;20,21=21
7824

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@@+:1]([H:2])[C@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@](C)([O-])OC(=O)C)C 10=20;20,21=21
n_O > σ^*_O-C CC(=N[O@@H+][C@:21](C)([O-])[O:20]C(=O)C)C.CC(=O)[O-:10]>>C[C@-:21]([O-])[O@H+]N=C(C)C.CC(=O)[O:20][O:10]C(=O)C 10=20;20,21=21
7825

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@@+:1]([H:2])[C@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@](C)([O-])OC(=O)C)C 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@@+:21]([C@](C)([O-])[O:11][C:10](=O)C)N=C(C)C.CC(=O)[O-]>>[H:20][C:10](=O)C.CC(=N[O:21][C@](C)([O-])[O+:11])C.CC(=O)[O-] 10,11=10,20;20,21=21
7825

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@@+:1]([H:2])[C@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('16\tsigma\t15\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@](C)([O-])OC(=O)C)C 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]([C@](C)([O-])OC(=O)C)N=C(C)C.[CH3:11][C:10](=O)[O-]>>[H:20][C:10](=O)[O-].[CH3+:11].CC(=N[O:21][C@](C)([O-])OC(=O)C)C 10,11=10,20;20,21=21
7825

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@@+:1]([H:2])[C@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('16\tpi\t17\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@](C)([O-])OC(=O)C)C 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][O@@+:21]([C@](C)([O-])OC(=O)C)N=C(C)C.C[C:10](=[O:11])[O-]>>[H:20][C:10](C)([O-])[O+:11].CC(=N[O:21][C@](C)([O-])OC(=O)C)C 10,11=10,20;20,21=21
7825

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@@+:1]([H:2])[C@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('30\tsigma\t15\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@](C)([O-])OC(=O)C)C 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C(=O)[O-].[H:20][O@@+:21]([C@](C)([O-])OC(=O)C)N=C(C)C>>[H:20][H:10].CC(=N[O:21][C@](C)([O-])OC(=O)C)C.[CH2+:11]C(=O)[O-] 10,11=10,20;20,21=21
7825

---

[H:10024][C:10013]([H:10025])([H:10026])[C:10012](=[N:10011][O@@+:10001]([H:10002])[C@:10004]([C:10005]([H:10018])([H:10019])[H:10020])([O-:10006])[O:10007][C:10008](=[O:10009])[C:10010]([H:10021])([H:10022])[H:10023])[C:10014]([H:10027])([H:10028])[H:10029].[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@@+:1]([H:2])[C@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10012\tpi\t10011\t2; 10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@](C)([O-])OC(=O)C)N=C(C)C.CC(=N[O@@H+][C@](C)([O-])OC(=O)C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O@@H+][C@](C)([O-])OC(=O)C)C.CC(=N[O:21][C@](C)([O-])OC(=O)C)C 10=20;20,21=21
σ_O-H > π_C=N > σ^*_H-O [H:13][O@@+:12]([C@](C)([O-])OC(=O)C)[N:11]=[C:10](C)C.[H:20][O@@+:21]([C@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-]>>[H+:13].[H:20][C:10](C)(C)[N:11]=[O+:12][C@](C)([O-])OC(=O)C.CC(=N[O:21][C@](C)([O-])OC(=O)C)C.CC(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21
7827

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@+:1]([H:2])[C@@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@@](C)([O-])OC(=O)C)C 10=20;20,21=21
n_O > σ^*_C-C CC(=N[O@H+][C@@:21]([CH3:20])([O-])OC(=O)C)C.CC(=O)[O-:10]>>CC(=N[O@H+][C@@-:21]([O-])OC(=O)C)C.CC(=O)[O:10][CH3:20] 10=20;20,21=21
7828

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@+:1]([H:2])[C@@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@@](C)([O-])OC(=O)C)C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@@]([O-])([O@@H+]N=C(C)C)OC(=O)C.CC(=O)[O-:10]>>[H-:21].CC(=N[O@H+][C@@]([CH2:20][O:10]C(=O)C)([O-])OC(=O)C)C 10=20;20,21=21
7828

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@+:1]([H:2])[C@@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@@](C)([O-])OC(=O)C)C 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C:21](=N[O@H+][C@@](C)([O-])OC(=O)C)C.CC(=O)[O-:10]>>C[C-:21]=N[O@H+][C@@](C)([O-])OC(=O)C.CC(=O)[O:10][CH3:20] 10=20;20,21=21
7828

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@+:1]([H:2])[C@@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@@](C)([O-])OC(=O)C)C 10=20;20,21=21
n_O > σ^*_C-C CC(=N[O@H+][C@@](C)([O-])OC(=O)C)C.[CH3:21][C:20](=O)[O-:10]>>[CH3-:21].CC(=N[O@H+][C@@](C)([O-])OC(=O)C)C.[C:20](=O)=[O:10] 10=20;20,21=21
7828

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@+:1]([H:2])[C@@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('12\tsigma\t13\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@@](C)([O-])OC(=O)C)C 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)N=[C:10]([CH3:11])C.CC(=O)[O-]>>[H:20][C:10](=N[O:21][C@@](C)([O-])OC(=O)C)C.[CH3+:11].CC(=O)[O-] 10,11=10,20;20,21=21
7828

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@+:1]([H:2])[C@@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('15\tsigma\t16\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@@](C)([O-])OC(=O)C)C 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)N=C(C)C.[CH3:10][C:11](=O)[O-]>>[H:20][CH3:10].CC(=N[O:21][C@@](C)([O-])OC(=O)C)C.[C+:11](=O)[O-] 10,11=10,20;20,21=21
7828

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@+:1]([H:2])[C@@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('16\tsigma\t15\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@@](C)([O-])OC(=O)C)C 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)N=C(C)C.[CH3:11][C:10](=O)[O-]>>[H:20][C:10](=O)[O-].[CH3+:11].CC(=N[O:21][C@@](C)([O-])OC(=O)C)C 10,11=10,20;20,21=21
7828

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@+:1]([H:2])[C@@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('21\tsigma\t10\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@@](C)([O-])OC(=O)C)C 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C(=O)O[C@](C)([O-])[O@@+:21]([H:20])N=C(C)C.CC(=O)[O-]>>[H:20][H:10].CC(=N[O:21][C@@](C)([O-])OC(=O)[CH2+:11])C.CC(=O)[O-] 10,11=10,20;20,21=21
7828

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@+:1]([H:2])[C@@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('30\tsigma\t15\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@@](C)([O-])OC(=O)C)C 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C(=O)[O-].[H:20][O@+:21]([C@@](C)([O-])OC(=O)C)N=C(C)C>>[H:20][H:10].CC(=N[O:21][C@@](C)([O-])OC(=O)C)C.[CH2+:11]C(=O)[O-] 10,11=10,20;20,21=21
7828

---

[H:13][C:4]([H:14])([H:15])[C:5](=[N:6][O:7][C@@:1]([C:8]([H:16])([H:17])[H:18])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:19])([H:20])[H:21])[C:12]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t19\t2')
n_O > σ^*_C-O CC(=NO[C@@:20](C)([O-:10])[O:21]C(=O)C)C>>CC(=NO[C@@:20](=[O:10])C)C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=O)O[C@](C)([O-:10])ON=C(C)C>>[H-:21].CC(=NO[C@]1([O:10][CH2:20]C(=O)O1)C)C 10=20;20,21=21
7831

---

[H:13][C:4]([H:14])([H:15])[C:5](=[N:6][O:7][C@@:1]([C:8]([H:16])([H:17])[H:18])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:19])([H:20])[H:21])[C:12]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=NO[C@@:20](C)([O-:10])[O:21]C(=O)C)C>>CC(=NO[C@@:20](=[O:10])C)C.CC(=O)[O-:21] 10=20;20,21=21
σ_O-N > σ^*_C-O CC(=[N:11][O:10][C@@:20](C)([O-])[O:21]C(=O)C)C>>CC(=[N+:11])C.C[C@@:20](=[O:10])[O-].CC(=O)[O-:21] 10,11=10,20;20,21=21
7831

---

[H:13][C:4]([H:14])([H:15])[C:5](=[N:6][O:7][C@@:1]([C:8]([H:16])([H:17])[H:18])([O-:2])[O:3][C:9](=[O:10])[C:11]([H:19])([H:20])[H:21])[C:12]([H:22])([H:23])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tpi\t9\t2; 11\tsigma\t19\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=NO[C@@:20](C)([O-:10])[O:21]C(=O)C)C>>CC(=NO[C@@:20](=[O:10])C)C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-O [H:13][CH2:12][C:11](=[O:10])[O:21][C@:20](C)([O-])ON=C(C)C>>[H+:13].CC(=NO[C@:20](C)([O-])[O:10][C:11](=[CH2:12])[O-:21])C 10,11=10,20;12,13=11,12;20,21=21
7831

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@@+:1]([H:2])[C@@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@@](C)([O-])OC(=O)C)C 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C:20](=N[O@@H+][C@@](C)([O-])OC(=O)C)C.CC(=O)[O-:10]>>[CH3-:21].C[C:20](=N[O@@H+][C@@](C)([O-])OC(=O)C)[O:10]C(=O)C 10=20;20,21=21
7834

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@@+:1]([H:2])[C@@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '27\tsigma\t14\t2; 12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@@](C)([O-])OC(=O)C)C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=N[O@@H+][C@@](C)([O-])OC(=O)C)[CH3:23].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[CH3-:23].CC(=O)O[C@](C)([O-])[O@H+]N=[C:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
7834

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@@+:1]([H:2])[C@@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tpi\t8\t2; 10\tsigma\t21\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@@](C)([O-])OC(=O)C)C 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH2:12][C:11](=[O:10])O[C@](C)([O-])[O@+:21]([H:20])N=C(C)C.CC(=O)[O-]>>[H+:13].[H:20][O:10][C:11](=[CH2:12])O[C@](C)([O-])[O:21]N=C(C)C.CC(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21
7834

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@@+:1]([H:2])[C@@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('13\tsigma\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@@](C)([O-])OC(=O)C)C 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]([C@@](C)([O-])OC(=O)C)N=[C:11]([CH3:10])C.CC(=O)[O-]>>[H:20][CH3:10].C[C+:11]=N[O:21][C@@](C)([O-])OC(=O)C.CC(=O)[O-] 10,11=10,20;20,21=21
7834

---

[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@@+:1]([H:2])[C@@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('17\tpi\t16\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@](C)([O-])OC(=O)C)N=C(C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O:21][C@@](C)([O-])OC(=O)C)C 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][O@@+:21]([C@@](C)([O-])OC(=O)C)N=C(C)C.C[C:11](=[O:10])[O-]>>[H:20][O:10][C+:11](C)[O-].CC(=N[O:21][C@@](C)([O-])OC(=O)C)C 10,11=10,20;20,21=21
7834

---

[H:10024][C:10013]([H:10025])([H:10026])[C:10012](=[N:10011][O@@+:10001]([H:10002])[C@@:10004]([C:10005]([H:10018])([H:10019])[H:10020])([O-:10006])[O:10007][C:10008](=[O:10009])[C:10010]([H:10021])([H:10022])[H:10023])[C:10014]([H:10027])([H:10028])[H:10029].[H:24][C:13]([H:25])([H:26])[C:12](=[N:11][O@@+:1]([H:2])[C@@:4]([C:5]([H:18])([H:19])[H:20])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:21])([H:22])[H:23])[C:14]([H:27])([H:28])[H:29].[H:30][C:15]([H:31])([H:32])[C:16](=[O:17])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10011\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@](C)([O-])OC(=O)C)N=C(C)C.CC(=N[O@@H+][C@@](C)([O-])OC(=O)C)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=N[O@@H+][C@@](C)([O-])OC(=O)C)C.CC(=N[O:21][C@@](C)([O-])OC(=O)C)C 10=20;20,21=21
σ_O-N > σ^*_H-O [H:20][O@@+:21]([C@@](C)([O-])OC(=O)C)N=C(C)C.CC(=[N:11][O@@H+:10][C@@](C)([O-])OC(=O)C)C.CC(=O)[O-]>>[H][O@+:10]([H:20])[C@@](C)([O-])OC(=O)C.CC(=[N+:11])C.CC(=N[O:21][C@@](C)([O-])OC(=O)C)C.CC(=O)[O-] 10,11=10,20;20,21=21
7836

---

[H:24]/[C:12](=[N:13]\[O:7][H:25])/[C@:10]([H:11])([C:9]([H:22])([H:23])[O:15][H:27])[O:14][H:26].[H:16][C:3]([H:17])([H:18])[C:4](=[O:5])[O:6][C:1](=[O:2])[C:8]([H:19])([H:20])[H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t22\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])C.C([C@@H](/C=N/[OH:10])O)O>>CC(=O)O[C:20](C)([O-:21])[OH+:10]/N=C/[C@H](CO)O 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]([C@@H](/C=N/O)O)O.CC(=O)O[C:20](=[O:21])C>>[H+:11].CC(=O)O[C:20](C)([CH:10]([C@@H](/C=N/O)O)O)[O-:21] 10,11=10,20;20,21=21
7837

---

[H:24]/[C:12](=[N:13]\[O:7][H:25])/[C@:10]([H:11])([C:9]([H:22])([H:23])[O:15][H:27])[O:14][H:26].[H:16][C:3]([H:17])([H:18])[C:4](=[O:5])[O:6][C:1](=[O:2])[C:8]([H:19])([H:20])[H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('15\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])C.C([C@@H](/C=N/[OH:10])O)O>>CC(=O)O[C:20](C)([O-:21])[OH+:10]/N=C/[C@H](CO)O 10=20;20,21=21
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])C.C([C@@H](/C=N/O)O)[OH:10]>>CC(=O)O[C:20](C)([O-:21])[OH+:10]C[C@@H](/C=N/O)O 10=20;20,21=21
7837

---

[H:27]/[C:12](=[N:11]\[O@+:1]([H:2])[C@:4]([C:5]([H:21])([H:22])[H:23])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:24])([H:25])[H:26])/[C@:13]([H:14])([C:15]([H:28])([H:29])[O:16][H:30])[O:17][H:31].[H:32][C:18]([H:33])([H:34])[C:19](=[O:20])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@](C)([O-])OC(=O)C)/N=C/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]/N=C/[C@H](CO)O 10=20;20,21=21
n_O > σ^*_O-C CC(=O)[O-:10].C[C:21](=O)[O:20][C@@](C)([O-])[O@@H+]/N=C/[C@H](CO)O>>C[C-:21]=O.CC(=O)[O:10][O:20][C@@](C)([O-])[O@@H+]/N=C/[C@H](CO)O 10=20;20,21=21
7840

---

[H:27]/[C:12](=[N:11]\[O@+:1]([H:2])[C@:4]([C:5]([H:21])([H:22])[H:23])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:24])([H:25])[H:26])/[C@:13]([H:14])([C:15]([H:28])([H:29])[O:16][H:30])[O:17][H:31].[H:32][C:18]([H:33])([H:34])[C:19](=[O:20])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('12\tpi\t11\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@](C)([O-])OC(=O)C)/N=C/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]/N=C/[C@H](CO)O 10=20;20,21=21
π_C=N > σ^*_H-O [H:20][O@+:21]([C@](C)([O-])OC(=O)C)/[N:11]=[CH:10]/[C@H](CO)O.CC(=O)[O-]>>[H:20][CH:10]([C@H](CO)O)[N+:11][O:21][C@](C)([O-])OC(=O)C.CC(=O)[O-] 10,11=10,20;20,21=21
7840

---

[H:27]/[C:12](=[N:11]\[O@+:1]([H:2])[C@:4]([C:5]([H:21])([H:22])[H:23])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:24])([H:25])[H:26])/[C@:13]([H:14])([C:15]([H:28])([H:29])[O:16][H:30])[O:17][H:31].[H:32][C:18]([H:33])([H:34])[C:19](=[O:20])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('17\tsigma\t13\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@](C)([O-])OC(=O)C)/N=C/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]/N=C/[C@H](CO)O 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@+:21]([C@](C)([O-])OC(=O)C)/N=C/[C@H:11](CO)[OH:10].CC(=O)[O-]>>[H:20][OH:10].CC(=O)[O-].CC(=O)O[C@@](C)([O-])[O:21]/N=C/[C@@H+:11]CO 10,11=10,20;20,21=21
7840

---

[H:22]/[C:10](=[N:9]\[O:8][C@:1]([C:7]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:16])([H:17])[H:18])/[C@:11]([H:12])([C:13]([H:23])([H:24])[O:14][H:25])[O:15][H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t4\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)([O-:10])O/N=C/[C@H](CO)O>>CC(=O)[O-:21].C[C@@:20](=[O:10])O/N=C/[C@H](CO)O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)O[C@@](C)([O-:10])O/N=C/[C@H](CO)O>>[H:20][O:10][C@](C)(OC(=O)[CH2-:21])O/N=C/[C@H](CO)O 10=20;20,21=21
7843

---

[H:22]/[C:10](=[N:9]\[O:8][C@:1]([C:7]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:16])([H:17])[H:18])/[C@:11]([H:12])([C:13]([H:23])([H:24])[O:14][H:25])[O:15][H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tpi\t5\t2; 4\tsigma\t16\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)([O-:10])O/N=C/[C@H](CO)O>>CC(=O)[O-:21].C[C@@:20](=[O:10])O/N=C/[C@H](CO)O 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-O [H:13][CH2:12][C:11](=[O:10])[O:21][C@@:20](C)([O-])O/N=C/[C@H](CO)O>>[H+:13].C[C@:20]([O-])([O:10][C:11](=[CH2:12])[O-:21])O/N=C/[C@H](CO)O 10,11=10,20;12,13=11,12;20,21=21
7843

---

[H:22]/[C:10](=[N:9]\[O:8][C@:1]([C:7]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:16])([H:17])[H:18])/[C@:11]([H:12])([C:13]([H:23])([H:24])[O:14][H:25])[O:15][H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('15\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)([O-:10])O/N=C/[C@H](CO)O>>CC(=O)[O-:21].C[C@@:20](=[O:10])O/N=C/[C@H](CO)O 10=20;20,21=21
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)([O-])O/N=C/[C@H](CO)[OH:10]>>CC(=O)[O-:21].C[C@@:20]1([OH+:10][C@H](C=NO1)CO)[O-] 10=20;20,21=21
7843

---

[H:1]/[C:2](=[N:3]\[O:4][C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[C@:9]([H:10])([C:11]([H:20])([H:21])[O:12][H:22])[O:13][H:23].[H:24][C:14]([H:25])([H:26])[C:15](=[O:16])[O-:5]
('5\tsp3\tNone\t2', '1\tsigma\t2\t2; 3\tsigma\t4\t2') ('5\tsp3\tNone\t2', '6\tpi\t7\t2')
n_O > σ^*_H-C > σ^*_N-O [H:20]/[C:21](=[N:22]\[O:23]C(=O)C)/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)[O-:23].C([C@@H]([C:21]#[N:22])O)O 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC(=O)[O-:10].C[C:20](=[O:21])O/N=C/[C@H](CO)O>>CC(=O)[O:10][C:20](C)([O-:21])O/N=C/[C@H](CO)O 10=20;20,21=21
7846

---

[H:1]/[C:2](=[N:3]\[O:4][C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[C@:9]([H:10])([C:11]([H:20])([H:21])[O:12][H:22])[O:13][H:23].[H:24][C:14]([H:25])([H:26])[C:15](=[O:16])[O-:5]
('5\tsp3\tNone\t2', '1\tsigma\t2\t2; 3\tsigma\t4\t2') ('7\tpi\t6\t2; 8\tsigma\t17\t2', '1\tsigma\t2\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > σ^*_N-O [H:20]/[C:21](=[N:22]\[O:23]C(=O)C)/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)[O-:23].C([C@@H]([C:21]#[N:22])O)O 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > σ^*_N-O [H:13][CH2:12][C:11](=[O:10])[O:23]/[N:22]=[C:21](\[H:20])/[C@H](CO)O.CC(=O)[O-]>>[H+:13].[H:20][O:10][C:11](=[CH2:12])[O-:23].CC(=O)[O-].C([C@@H]([C:21]#[N:22])O)O 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
7846

---

[H:1]/[C:2](=[N:3]\[O:4][C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[C@:9]([H:10])([C:11]([H:20])([H:21])[O:12][H:22])[O:13][H:23].[H:24][C:14]([H:25])([H:26])[C:15](=[O:16])[O-:5]
('5\tsp3\tNone\t2', '1\tsigma\t2\t2; 3\tsigma\t4\t2') ('10\tsigma\t9\t2', '1\tsigma\t2\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > σ^*_N-O [H:20]/[C:21](=[N:22]\[O:23]C(=O)C)/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)[O-:23].C([C@@H]([C:21]#[N:22])O)O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_N-O [H:20]/[C:21](=[N:22]\[O:23]C(=O)C)/[C@:11]([H:10])(CO)O.CC(=O)[O-]>>[H:20][H:10].CC(=O)[O-:23].CC(=O)[O-].C([C@@+:11]([C:21]#[N:22])O)O 10,11=10,20;20,21=21,22;22,23=23
7846

---

[H:27]/[C:12](=[N:11]\[O@@+:1]([H:2])[C@:4]([C:5]([H:21])([H:22])[H:23])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:24])([H:25])[H:26])/[C@:13]([H:14])([C:15]([H:28])([H:29])[O:16][H:30])[O:17][H:31].[H:32][C:18]([H:33])([H:34])[C:19](=[O:20])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t5\t2; 4\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@](C)([O-])OC(=O)C)/N=C/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]/N=C/[C@H](CO)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@:22]([O-])([O@H+:23]/N=C/[C@H](CO)O)OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@:22](=[CH2:21])[O-].C([C@@H](/C=N/[OH:23])O)O 10=20;20,21=21,22;22,23=23
7849

---

[H:27]/[C:12](=[N:11]\[O@@+:1]([H:2])[C@:4]([C:5]([H:21])([H:22])[H:23])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:24])([H:25])[H:26])/[C@:13]([H:14])([C:15]([H:28])([H:29])[O:16][H:30])[O:17][H:31].[H:32][C:18]([H:33])([H:34])[C:19](=[O:20])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '24\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@](C)([O-])OC(=O)C)/N=C/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]/N=C/[C@H](CO)O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)O[C@@](C)([O-])[O@H+]/N=C/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C[C@]([O-])([O@H+]/N=C/[C@H](CO)O)OC(=O)[CH2-:21] 10=20;20,21=21
7849

---

[H:27]/[C:12](=[N:11]\[O@@+:1]([H:2])[C@:4]([C:5]([H:21])([H:22])[H:23])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:24])([H:25])[H:26])/[C@:13]([H:14])([C:15]([H:28])([H:29])[O:16][H:30])[O:17][H:31].[H:32][C:18]([H:33])([H:34])[C:19](=[O:20])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '28\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@](C)([O-])OC(=O)C)/N=C/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]/N=C/[C@H](CO)O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]([C@@H](/C=N/[O@@H+][C@](C)([O-])OC(=O)C)O)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O@H+]/N=C/[C@H]([CH-:21]O)O 10=20;20,21=21
7849

---

[H:27]/[C:12](=[N:11]\[O@@+:1]([H:2])[C@:4]([C:5]([H:21])([H:22])[H:23])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:24])([H:25])[H:26])/[C@:13]([H:14])([C:15]([H:28])([H:29])[O:16][H:30])[O:17][H:31].[H:32][C:18]([H:33])([H:34])[C:19](=[O:20])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@](C)([O-])OC(=O)C)/N=C/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]/N=C/[C@H](CO)O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]([C@:11]([CH3:10])([O-])OC(=O)C)/N=C/[C@H](CO)O.CC(=O)[O-]>>[H:20][CH3:10].CC(=O)[O-].CC(=O)O[C@@+:11]([O-])[O:21]/N=C/[C@H](CO)O 10,11=10,20;20,21=21
7849

---

[H:27]/[C:12](=[N:11]\[O@@+:1]([H:2])[C@:4]([C:5]([H:21])([H:22])[H:23])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:24])([H:25])[H:26])/[C@:13]([H:14])([C:15]([H:28])([H:29])[O:16][H:30])[O:17][H:31].[H:32][C:18]([H:33])([H:34])[C:19](=[O:20])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tpi\t8\t2; 7\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@](C)([O-])OC(=O)C)/N=C/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]/N=C/[C@H](CO)O 10=20;20,21=21
n_O > π_O=C > σ^*_H-O [H:20][O@@+:21]([C@](C)([O-])[O:12][C:11](=[O:10])C)/N=C/[C@H](CO)O.CC(=O)[O-]>>[H:20][O:10][C:11](=[O+:12][C@@](C)([O-])[O:21]/N=C/[C@H](CO)O)C.CC(=O)[O-] 10,11=10,20;12=11;20,21=21
7849

---

[H:27]/[C:12](=[N:11]\[O@@+:1]([H:2])[C@:4]([C:5]([H:21])([H:22])[H:23])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:24])([H:25])[H:26])/[C@:13]([H:14])([C:15]([H:28])([H:29])[O:16][H:30])[O:17][H:31].[H:32][C:18]([H:33])([H:34])[C:19](=[O:20])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('12\tpi\t11\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@](C)([O-])OC(=O)C)/N=C/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@](C)([O-])[O:21]/N=C/[C@H](CO)O 10=20;20,21=21
π_C=N > σ^*_H-O [H:20][O@@+:21]([C@](C)([O-])OC(=O)C)/[N:11]=[CH:10]/[C@H](CO)O.CC(=O)[O-]>>[H:20][CH:10]([C@H](CO)O)[N+:11][O:21][C@](C)([O-])OC(=O)C.CC(=O)[O-] 10,11=10,20;20,21=21
7849

---

[H:27]/[C:12](=[N:11]\[O@+:1]([H:2])[C@@:4]([C:5]([H:21])([H:22])[H:23])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:24])([H:25])[H:26])/[C@:13]([H:14])([C:15]([H:28])([H:29])[O:16][H:30])[O:17][H:31].[H:32][C:18]([H:33])([H:34])[C:19](=[O:20])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t5\t2; 4\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)/N=C/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O:21]/N=C/[C@H](CO)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@@:22]([O-])([O@@H+:23]/N=C/[C@H](CO)O)OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@@:22](=[CH2:21])[O-].C([C@@H](/C=N/[OH:23])O)O 10=20;20,21=21,22;22,23=23
7852

---

[H:27]/[C:12](=[N:11]\[O@+:1]([H:2])[C@@:4]([C:5]([H:21])([H:22])[H:23])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:24])([H:25])[H:26])/[C@:13]([H:14])([C:15]([H:28])([H:29])[O:16][H:30])[O:17][H:31].[H:32][C:18]([H:33])([H:34])[C:19](=[O:20])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tpi\t9\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)/N=C/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O:21]/N=C/[C@H](CO)O 10=20;20,21=21
n_O > π^*_C=O CC(=O)[O-:10].C[C:20](=[O:21])O[C@](C)([O-])[O@@H+]/N=C/[C@H](CO)O>>CC(=O)[O:10][C:20](C)([O-:21])O[C@](C)([O-])[O@@H+]/N=C/[C@H](CO)O 10=20;20,21=21
7852

---

[H:27]/[C:12](=[N:11]\[O@+:1]([H:2])[C@@:4]([C:5]([H:21])([H:22])[H:23])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:24])([H:25])[H:26])/[C@:13]([H:14])([C:15]([H:28])([H:29])[O:16][H:30])[O:17][H:31].[H:32][C:18]([H:33])([H:34])[C:19](=[O:20])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tpi\t11\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)/N=C/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O:21]/N=C/[C@H](CO)O 10=20;20,21=21
n_O > π^*_C=N CC(=O)[O-:10].CC(=O)O[C@](C)([O-])[O@@H+]/[N:21]=[CH:20]/[C@H](CO)O>>CC(=O)[O:10][CH:20]([C@H](CO)O)[N-:21][O@H+][C@@](C)([O-])OC(=O)C 10=20;20,21=21
7852

---

[H:27]/[C:12](=[N:11]\[O@+:1]([H:2])[C@@:4]([C:5]([H:21])([H:22])[H:23])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:24])([H:25])[H:26])/[C@:13]([H:14])([C:15]([H:28])([H:29])[O:16][H:30])[O:17][H:31].[H:32][C:18]([H:33])([H:34])[C:19](=[O:20])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '30\tsigma\t16\t2; 15\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)/N=C/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O:21]/N=C/[C@H](CO)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-H [H:23][CH:22]([C@@H](/C=N/[O@H+][C@@](C)([O-])OC(=O)C)O)[O:21][H:20].CC(=O)[O-:10]>>[H-:23].[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O@@H+]/N=C/[C@H]([CH:22]=[O:21])O 10=20;20,21=21,22;22,23=23
7852

---

[H:27]/[C:12](=[N:11]\[O@+:1]([H:2])[C@@:4]([C:5]([H:21])([H:22])[H:23])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:24])([H:25])[H:26])/[C@:13]([H:14])([C:15]([H:28])([H:29])[O:16][H:30])[O:17][H:31].[H:32][C:18]([H:33])([H:34])[C:19](=[O:20])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)/N=C/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O:21]/N=C/[C@H](CO)O 10=20;20,21=21
n_O > σ^*_O-C CC(=O)[O-:10].CC(=O)O[C@](C)([O-])[O@@H+]/N=C/[C@H]([CH2:21][OH:20])O>>CC(=O)O[C@](C)([O-])[O@@H+]/N=C/[C@H]([CH2-:21])O.CC(=O)[O:10][OH:20] 10=20;20,21=21
7852

---

[H:27]/[C:12](=[N:11]\[O@+:1]([H:2])[C@@:4]([C:5]([H:21])([H:22])[H:23])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:24])([H:25])[H:26])/[C@:13]([H:14])([C:15]([H:28])([H:29])[O:16][H:30])[O:17][H:31].[H:32][C:18]([H:33])([H:34])[C:19](=[O:20])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('27\tsigma\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]([C@@](C)([O-])OC(=O)C)/N=C/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O:21]/N=C/[C@H](CO)O 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10]/[C:11](=N\[O@+:21]([H:20])[C@@](C)([O-])OC(=O)C)/[C@H](CO)O.CC(=O)[O-]>>[H:10][H:20].CC(=O)[O-].CC(=O)O[C@](C)([O-])[O:21]/N=[C+:11]/[C@H](CO)O 10,11=10,20;20,21=21
7852

---

[H:22]/[C:10](=[N:9]\[O:8][C@@:1]([C:7]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:16])([H:17])[H:18])/[C@:11]([H:12])([C:13]([H:23])([H:24])[O:14][H:25])[O:15][H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t4\t2; 5\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](C)([O-:10])O/N=C/[C@H](CO)O>>CC(=O)[O-:21].C[C@:20](=[O:10])O/N=C/[C@H](CO)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=O)[O:23][C@](C)([O-:10])O/N=C/[C@H](CO)O>>[H:20][O:10][C@@](C)([O-:23])O/N=C/[C@H](CO)O.[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
7855

---

[H:22]/[C:10](=[N:9]\[O:8][C@@:1]([C:7]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:16])([H:17])[H:18])/[C@:11]([H:12])([C:13]([H:23])([H:24])[O:14][H:25])[O:15][H:26]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](C)([O-:10])O/N=C/[C@H](CO)O>>CC(=O)[O-:21].C[C@:20](=[O:10])O/N=C/[C@H](CO)O 10=20;20,21=21
σ_N-O > σ^*_C-O CC(=O)[O:21][C@:20](C)([O-])[O:11]/[N:10]=C/[C@H](CO)O>>CC(=O)[O-:21].C[C@:20](/[N:10]=C/[C@H](CO)O)([O-])[O+:11] 10,11=10,20;20,21=21
7855

---

[H:27]/[C:12](=[N:11]\[O@@+:1]([H:2])[C@@:4]([C:5]([H:21])([H:22])[H:23])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:24])([H:25])[H:26])/[C@:13]([H:14])([C:15]([H:28])([H:29])[O:16][H:30])[O:17][H:31].[H:32][C:18]([H:33])([H:34])[C:19](=[O:20])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t5\t2; 4\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@](C)([O-])OC(=O)C)/N=C/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O:21]/N=C/[C@H](CO)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@@:22]([O-:23])([O@H+]/N=C/[C@H](CO)O)OC(=O)C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@:22](=[CH2:21])[O@H+]/N=C/[C@H](CO)O.[O-2:23] 10=20;20,21=21,22;22,23=23
7858

---

[H:27]/[C:12](=[N:11]\[O@@+:1]([H:2])[C@@:4]([C:5]([H:21])([H:22])[H:23])([O-:6])[O:7][C:8](=[O:9])[C:10]([H:24])([H:25])[H:26])/[C@:13]([H:14])([C:15]([H:28])([H:29])[O:16][H:30])[O:17][H:31].[H:32][C:18]([H:33])([H:34])[C:19](=[O:20])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tsigma\t13\t2; 12\tpi\t11\t2')
n_O > σ^*_H-O [H:20][O@@+:21]([C@@](C)([O-])OC(=O)C)/N=C/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O:21]/N=C/[C@H](CO)O 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=N [H:20][C@:21](CO)(/[CH:22]=[N:23]/[O@@H+][C@@](C)([O-])OC(=O)C)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O[C@](C)([O-])[O@H+][N-:23][CH:22]=[C@:21](CO)O 10=20;20,21=21,22;22,23=23
7858

---

[H:13][C:3]([H:14])([H:15])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:16])([H:17])[H:18].[H:19][C:10]([H:20])([C:9]#[C-:5])[O:11][H:21].[Na+:12]
('5\tsp\tNone\t2', '1\tpi\t2\t2') ('5\tsp\tNone\t2', '19\tsigma\t10\t2')
n_C > π^*_C=O CC(=O)O[C:20](=[O:21])C.[C-:10]#CCO.[Na+]>>CC(=O)O[C:20](C)([C:10]#CCO)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_H-C [H:20][CH:21](C#[C-:10])O.CC(=O)OC(=O)C.[Na+]>>[H:20][C:10]#C[CH-:21]O.CC(=O)OC(=O)C.[Na+] 10=20;20,21=21
7861

---

[H:13][C:3]([H:14])([H:15])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:16])([H:17])[H:18].[H:19][C:10]([H:20])([C:9]#[C-:5])[O:11][H:21].[Na+:12]
('5\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC(=O)O[C:20](=[O:21])C.[C-:10]#CCO.[Na+]>>CC(=O)O[C:20](C)([C:10]#CCO)[O-:21].[Na+] 10=20;20,21=21
n_O > π^*_C=O CC(=O)[O:10][C:20](=[O:21])C.[C-]#CCO.[Na+]>>C[C:20](=[O+:10]C(=O)C)[O-:21].[C-]#CCO.[Na+] 10=20;20,21=21
7861

---

[H:12][C:4]([H:13])([H:14])[C:5](=[O:6])[O:3][C@@:1]([C:8]#[C:9][C:10]([H:18])([H:19])[O:11][H:20])([C:7]([H:15])([H:16])[H:17])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t9\t2; 10\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](C)(C#CCO)[O-:10]>>C[C@:20](=[O:10])C#CCO.CC(=O)[O-:21] 10=20;20,21=21
σ_C-O > π_C#C > σ^*_C-O CC(=O)[O:21][C@:20](C)([C:10]#[C:11][CH2:12][OH:13])[O-]>>C[C@:20](=[C:10]=[C:11]=[CH2:12])[O-].CC(=O)[O-:21].[OH+:13] 10,11=10,20;12,13=11,12;20,21=21
7864

---

[H:10012][C:10004]([H:10013])([H:10014])[C:10005](=[O:10006])[O:10003][C@@:10001]([C:10008]#[C:10009][C:10010]([H:10018])([H:10019])[O:10011][H:10020])([C:10007]([H:10015])([H:10016])[H:10017])[O-:10002].[H:12][C:4]([H:13])([H:14])[C:5](=[O:6])[O:3][C@@:1]([C:8]#[C:9][C:10]([H:18])([H:19])[O:11][H:20])([C:7]([H:15])([H:16])[H:17])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10009\tpi\t10008\t2; 10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)O[C@](C)(C#CCO)[O-].CC(=O)[O:21][C@:20](C)(C#CCO)[O-:10]>>C[C@:20](=[O:10])C#CCO.CC(=O)[O-:21].CC(=O)O[C@](C)(C#CCO)[O-] 10=20;20,21=21
σ_C-O > π_C#C > σ^*_C-O CC(=O)O[C@:12](C)([C:11]#[C:10]CO)[O-:13].CC(=O)[O:21][C@:20](C)(C#CCO)[O-]>>C[C@:12](=[C:11]=[C:10](CO)[C@@:20](C)(C#CCO)[O-])OC(=O)C.CC(=O)[O-:21].[O:13] 10,11=10,20;12,13=11,12;20,21=21
7866

---

[H:12][C:4]([H:13])([H:14])[C:5](=[O:6])[O:3][C@:1]([C:8]#[C:9][C:10]([H:18])([H:19])[O:11][H:20])([C:7]([H:15])([H:16])[H:17])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t4\t2; 5\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)(C#CCO)[O-:10]>>C[C@@:20](=[O:10])C#CCO.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=O)[O:23][C@@](C)(C#CCO)[O-:10]>>[H:20][O:10][C@](C)(C#CCO)[O-:23].[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
7867

---

[H:12][C:4]([H:13])([H:14])[C:5](=[O:6])[O:3][C@:1]([C:8]#[C:9][C:10]([H:18])([H:19])[O:11][H:20])([C:7]([H:15])([H:16])[H:17])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2; 1\tsigma\t7\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)(C#CCO)[O-:10]>>C[C@@:20](=[O:10])C#CCO.CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C#C > σ^*_C-C CC(=O)O[C@@:22]([CH3:23])([C:21]#[C:20]CO)[O-:10]>>[CH3-:23].CC(=O)O[C@@:22]1=[C:21]=[C:20]([O:10]1)CO 10=20;20,21=21,22;22,23=23
7867

---

[H:12][C:4]([H:13])([H:14])[C:5](=[O:6])[O:3][C@:1]([C:8]#[C:9][C:10]([H:18])([H:19])[O:11][H:20])([C:7]([H:15])([H:16])[H:17])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t18\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)(C#CCO)[O-:10]>>C[C@@:20](=[O:10])C#CCO.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C#C[C@@](C)([O-:10])OC(=O)C)O>>[H-:21].CC(=O)O[C@]1(C#C[CH:20]([O:10]1)O)C 10=20;20,21=21
7867

---

[H:10012][C:10004]([H:10013])([H:10014])[C:10005](=[O:10006])[O:10003][C@:10001]([C:10008]#[C:10009][C:10010]([H:10018])([H:10019])[O:10011][H:10020])([C:10007]([H:10015])([H:10016])[H:10017])[O-:10002].[H:12][C:4]([H:13])([H:14])[C:5](=[O:6])[O:3][C@:1]([C:8]#[C:9][C:10]([H:18])([H:19])[O:11][H:20])([C:7]([H:15])([H:16])[H:17])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)O[C@@](C)(C#CCO)[O-].CC(=O)[O:21][C@@:20](C)(C#CCO)[O-:10]>>C[C@@:20](=[O:10])C#CCO.CC(=O)[O-:21].CC(=O)O[C@@](C)(C#CCO)[O-] 10=20;20,21=21
σ_C-O > σ^*_C-O CC(=O)O[C@@:10](C)(C#CCO)[O-:11].CC(=O)[O:21][C@@:20](C)(C#CCO)[O-]>>CC(=O)[O-:21].CC(=O)O[C@@:10](C)(C#CCO)[C@:20](C)(C#CCO)[O-].[O:11] 10,11=10,20;20,21=21
7869

---

[H:17]/[C:4](=[C:6](/[H:18])\[C:7]([H:19])([H:20])[O-:5])/[C:3]([H:14])([H:15])[H:16].[H:21][C:8]([H:22])([H:23])[C:9](=[O:10])[O:11][C:1](=[O:2])[C:12]([H:24])([H:25])[H:26].[Na+:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tpi\t6\t2')
n_O > π^*_C=O C/C=C/C[O-:10].CC(=O)O[C:20](=[O:21])C.[Na+]>>C/C=C/C[O:10][C:20](C)([O-:21])OC(=O)C.[Na+] 10=20;20,21=21
n_O > π^*_C=C C/[CH:20]=[CH:21]/C[O-:10].CC(=O)OC(=O)C.[Na+]>>C[CH:20]1[CH-:21]C[O:10]1.CC(=O)OC(=O)C.[Na+] 10=20;20,21=21
7870

---

[H:17]/[C:4](=[C:6](/[H:18])\[C:7]([H:19])([H:20])[O-:5])/[C:3]([H:14])([H:15])[H:16].[H:21][C:8]([H:22])([H:23])[C:9](=[O:10])[O:11][C:1](=[O:2])[C:12]([H:24])([H:25])[H:26].[Na+:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t7\t2; 6\tpi\t4\t2')
n_O > π^*_C=O C/C=C/C[O-:10].CC(=O)O[C:20](=[O:21])C.[Na+]>>C/C=C/C[O:10][C:20](C)([O-:21])OC(=O)C.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=C [H:20][CH:21](/[CH:22]=[CH:23]/C)[O-:10].CC(=O)OC(=O)C.[Na+]>>[H:20][O:10][CH:21]=[CH:22][CH-:23]C.CC(=O)OC(=O)C.[Na+] 10=20;20,21=21,22;22,23=23
7870

---

[H:17]/[C:4](=[C:6](/[H:18])\[C:7]([H:19])([H:20])[O-:5])/[C:3]([H:14])([H:15])[H:16].[H:21][C:8]([H:22])([H:23])[C:9](=[O:10])[O:11][C:1](=[O:2])[C:12]([H:24])([H:25])[H:26].[Na+:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > π^*_C=O C/C=C/C[O-:10].CC(=O)O[C:20](=[O:21])C.[Na+]>>C/C=C/C[O:10][C:20](C)([O-:21])OC(=O)C.[Na+] 10=20;20,21=21
n_O > σ^*_C-C C/C=C/C[O-:10].[CH3:21][C:20](=O)OC(=O)C.[Na+]>>[CH3-:21].C/C=C/C[O:10][C:20](=O)OC(=O)C.[Na+] 10=20;20,21=21
7870

---

[H:17]/[C:4](=[C:6](/[H:18])\[C:7]([H:19])([H:20])[O-:5])/[C:3]([H:14])([H:15])[H:16].[H:21][C:8]([H:22])([H:23])[C:9](=[O:10])[O:11][C:1](=[O:2])[C:12]([H:24])([H:25])[H:26].[Na+:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C/C=C/C[O-:10].CC(=O)O[C:20](=[O:21])C.[Na+]>>C/C=C/C[O:10][C:20](C)([O-:21])OC(=O)C.[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O [CH3:10]/[CH:11]=C/C[O-].CC(=O)O[C:20](=[O:21])C.[Na+]>>[H]/[C+:11]=C/C[O-].CC(=O)O[C:20]([CH3:10])(C)[O-:21].[Na+] 10,11=10,20;20,21=21
7870

---

[H:17]/[C:4](=[C:6](/[H:18])\[C:7]([H:19])([H:20])[O-:5])/[C:3]([H:14])([H:15])[H:16].[H:21][C:8]([H:22])([H:23])[C:9](=[O:10])[O:11][C:1](=[O:2])[C:12]([H:24])([H:25])[H:26].[Na+:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C/C=C/C[O-:10].CC(=O)O[C:20](=[O:21])C.[Na+]>>C/C=C/C[O:10][C:20](C)([O-:21])OC(=O)C.[Na+] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11]/C=C/C[O-].CC(=O)O[C:20](=[O:21])C.[Na+]>>[H:10][C:20](C)([O-:21])OC(=O)C.[CH2+:11]/C=C/C[O-].[Na+] 10,11=10,20;20,21=21
7870

---

[H:17]/[C:4](=[C:6](/[H:18])\[C:7]([H:19])([H:20])[O-:5])/[C:3]([H:14])([H:15])[H:16].[H:10021][C:10008]([H:10022])([H:10023])[C:10009](=[O:10010])[O:10011][C:10001](=[O:10002])[C:10012]([H:10024])([H:10025])[H:10026].[H:21][C:8]([H:22])([H:23])[C:9](=[O:10])[O:11][C:1](=[O:2])[C:12]([H:24])([H:25])[H:26].[Na+:13]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10012\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C/C=C/C[O-:10].CC(=O)OC(=O)C.CC(=O)O[C:20](=[O:21])C.[Na+]>>C/C=C/C[O:10][C:20](C)([O-:21])OC(=O)C.CC(=O)OC(=O)C.[Na+] 10=20;20,21=21
σ_C-C > π^*_C=O C/C=C/C[O-].CC(=O)O[C:10](=O)[CH3:11].CC(=O)O[C:20](=[O:21])C.[Na+]>>[CH3+:11].C/C=C/C[O-].CC(=O)O[C:10](=O)[C:20](C)([O-:21])OC(=O)C.[Na+] 10,11=10,20;20,21=21
7872

---

[H:16]/[C:5](=[C:6](/[H:17])\[C:7]([H:18])([H:19])[O:8][C@:1]([C:9]([H:20])([H:21])[H:22])([O-:2])[O:3][C:10](=[O:11])[C:12]([H:23])([H:24])[H:25])/[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tpi\t6\t2; 7\tsigma\t8\t2')
n_O > σ^*_C-O C/C=C/CO[C@:20](C)([O-:10])[O:21]C(=O)C>>C/C=C/CO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-O C/[CH:20]=[CH:21]/[CH2:22][O:23][C@](C)([O-:10])OC(=O)C>>C[CH:20]([CH:21]=[CH2:22])[O:10][C@@](C)([O-:23])OC(=O)C 10=20;20,21=21,22;22,23=23
7873

---

[H:16]/[C:5](=[C:6](/[H:17])\[C:7]([H:18])([H:19])[O:8][C@:1]([C:9]([H:20])([H:21])[H:22])([O-:2])[O:3][C:10](=[O:11])[C:12]([H:23])([H:24])[H:25])/[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t12\t2')
n_O > σ^*_C-O C/C=C/CO[C@:20](C)([O-:10])[O:21]C(=O)C>>C/C=C/CO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C/C=C/CO[C@](C)([O-:10])O[C:20](=O)[CH3:21]>>[CH3-:21].C/C=C/CO[C@@]1([O:10][C:20](=O)O1)C 10=20;20,21=21
7873

---

[H:16]/[C:5](=[C:6](/[H:17])\[C:7]([H:18])([H:19])[O:8][C@:1]([C:9]([H:20])([H:21])[H:22])([O-:2])[O:3][C:10](=[O:11])[C:12]([H:23])([H:24])[H:25])/[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t4\t2')
n_O > σ^*_C-O C/C=C/CO[C@:20](C)([O-:10])[O:21]C(=O)C>>C/C=C/CO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]/C=C/CO[C@](C)([O-:10])OC(=O)C>>[H:20][O:10][C@@](C)(OC/C=C/[CH2-:21])OC(=O)C 10=20;20,21=21
7873

---

[H:16]/[C:5](=[C:6](/[H:17])\[C:7]([H:18])([H:19])[O:8][C@:1]([C:9]([H:20])([H:21])[H:22])([O-:2])[O:3][C:10](=[O:11])[C:12]([H:23])([H:24])[H:25])/[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tpi\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=C/CO[C@:20](C)([O-:10])[O:21]C(=O)C>>C/C=C/CO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
π_C=C > σ^*_C-O C/[CH:10]=[CH:11]/CO[C@:20](C)([O-])[O:21]C(=O)C>>C[CH:10]1[CH+:11]CO[C@@:20]1(C)[O-].CC(=O)[O-:21] 10,11=10,20;20,21=21
7873

---

[H:16]/[C:5](=[C:6](/[H:17])\[C:7]([H:18])([H:19])[O:8][C@:1]([C:9]([H:20])([H:21])[H:22])([O-:2])[O:3][C:10](=[O:11])[C:12]([H:23])([H:24])[H:25])/[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=C/CO[C@:20](C)([O-:10])[O:21]C(=O)C>>C/C=C/CO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C/C=[CH:10]/[CH2:11]O[C@:20](C)([O-])[O:21]C(=O)C>>C/C=[CH:10]/[C@:20](C)([O-])O[CH2+:11].CC(=O)[O-:21] 10,11=10,20;20,21=21
7873

---

[H:16]/[C:5](=[C:6](/[H:17])\[C:7]([H:18])([H:19])[O:8][C@:1]([C:9]([H:20])([H:21])[H:22])([O-:2])[O:3][C:10](=[O:11])[C:12]([H:23])([H:24])[H:25])/[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=C/CO[C@:20](C)([O-:10])[O:21]C(=O)C>>C/C=C/CO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]/C=C/CO[C@:20](C)([O-])[O:21]C(=O)C>>[H:10][C@:20](C)([O-])OC/C=C/[CH2+:11].CC(=O)[O-:21] 10,11=10,20;20,21=21
7873

---

[H:10016]/[C:10005](=[C:10006](/[H:10017])\[C:10007]([H:10018])([H:10019])[O:10008][C@:10001]([C:10009]([H:10020])([H:10021])[H:10022])([O-:10002])[O:10003][C:10010](=[O:10011])[C:10012]([H:10023])([H:10024])[H:10025])/[C:10004]([H:10013])([H:10014])[H:10015].[H:16]/[C:5](=[C:6](/[H:17])\[C:7]([H:18])([H:19])[O:8][C@:1]([C:9]([H:20])([H:21])[H:22])([O-:2])[O:3][C:10](=[O:11])[C:12]([H:23])([H:24])[H:25])/[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=C/CO[C@](C)([O-])OC(=O)C.C/C=C/CO[C@:20](C)([O-:10])[O:21]C(=O)C>>C/C=C/CO[C@:20](=[O:10])C.C/C=C/CO[C@](C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C/C=C/CO[C@:10](C)([O-:11])OC(=O)C.C/C=C/CO[C@:20](C)([O-])[O:21]C(=O)C>>C/C=C/CO[C@:20](C)([C@:10](C)(OC/C=C/C)OC(=O)C)[O-].CC(=O)[O-:21].[O:11] 10,11=10,20;20,21=21
7875

---

[H:16]/[C:5](=[C:6](/[H:17])\[C:7]([H:18])([H:19])[O:8][C@@:1]([C:9]([H:20])([H:21])[H:22])([O-:2])[O:3][C:10](=[O:11])[C:12]([H:23])([H:24])[H:25])/[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tsigma\t9\t2; 1\tsigma\t8\t2')
n_O > σ^*_C-O C/C=C/CO[C@@:20](C)([O-:10])[O:21]C(=O)C>>C/C=C/CO[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@@:22]([O-:10])([O:23]C/C=C/C)OC(=O)C>>[H:20][O:10][C@:22](=[CH2:21])OC(=O)C.C/C=C/C[O-:23] 10=20;20,21=21,22;22,23=23
7876

---

[H:16]/[C:5](=[C:6](/[H:17])\[C:7]([H:18])([H:19])[O:8][C@@:1]([C:9]([H:20])([H:21])[H:22])([O-:2])[O:3][C:10](=[O:11])[C:12]([H:23])([H:24])[H:25])/[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t7\t2')
n_O > σ^*_C-O C/C=C/CO[C@@:20](C)([O-:10])[O:21]C(=O)C>>C/C=C/CO[C@@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](/C=C/C)O[C@@](C)([O-:10])OC(=O)C>>[H:20][O:10][C@](C)(O[CH-:21]/C=C/C)OC(=O)C 10=20;20,21=21
7876

---

[H:10016]/[C:10005](=[C:10006](/[H:10017])\[C:10007]([H:10018])([H:10019])[O:10008][C@@:10001]([C:10009]([H:10020])([H:10021])[H:10022])([O-:10002])[O:10003][C:10010](=[O:10011])[C:10012]([H:10023])([H:10024])[H:10025])/[C:10004]([H:10013])([H:10014])[H:10015].[H:16]/[C:5](=[C:6](/[H:17])\[C:7]([H:18])([H:19])[O:8][C@@:1]([C:9]([H:20])([H:21])[H:22])([O-:2])[O:3][C:10](=[O:11])[C:12]([H:23])([H:24])[H:25])/[C:4]([H:13])([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=C/CO[C@@](C)([O-])OC(=O)C.C/C=C/CO[C@@:20](C)([O-:10])[O:21]C(=O)C>>C/C=C/CO[C@@:20](=[O:10])C.C/C=C/CO[C@@](C)([O-])OC(=O)C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C/C=C/CO[C@@](C)([O-])[O:10]C(=O)C.C/C=C/CO[C@@:20](C)([O-])[O:21]C(=O)C>>C/C=C/CO[C@@](C)([O-])[O+:10](C(=O)C)[C@@:20](C)([O-])OC/C=C/C.CC(=O)[O-:21] 10=20;20,21=21
7878

---

[H:14][C:3]([H:15])([H:16])[C:4](=[O:7])[O:8][C:1](=[O:2])[C:9]([H:17])([H:18])[H:19].[H:20][C:10]([H:21])([C:11]([H:22])([H:23])[O:12][H:24])[C:5]([H:25])([H:26])[Mg:6][Br:13]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '24\tsigma\t12\t2; 11\tsigma\t10\t2')
σ_C-Mg > π^*_C=O CC(=O)O[C:20](=[O:21])C.C(CO)[CH2:10][Mg:11]Br>>CC(=O)O[C:20](C)([CH2:10]CCO)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-O > σ^*_C-C [H:20][O:21][CH2:22][CH2:23][CH2:10][Mg:11]Br.CC(=O)OC(=O)C>>[H:20][CH2:10][CH2-:23].CC(=O)OC(=O)C.[CH2:22]=[O:21].[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
7879

---

[H:14][C:3]([H:15])([H:16])[C:4](=[O:7])[O:8][C:1](=[O:2])[C:9]([H:17])([H:18])[H:19].[H:20][C:10]([H:21])([C:11]([H:22])([H:23])[O:12][H:24])[C:5]([H:25])([H:26])[Mg:6][Br:13]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('20\tsigma\t10\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O CC(=O)O[C:20](=[O:21])C.C(CO)[CH2:10][Mg:11]Br>>CC(=O)O[C:20](C)([CH2:10]CCO)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11](CO)C[Mg]Br.CC(=O)O[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])OC(=O)C.C([CH+:11]C[Mg]Br)O 10,11=10,20;20,21=21
7879

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:3][C@:1]([C:7]([H:17])([H:18])[H:19])([C:8]([H:20])([H:21])[C:9]([H:22])([H:23])[C:11]([H:24])([H:25])[O:12][H:26])[O:2][Mg:10][Br:13]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '5\tpi\t6\t2')
σ_O-Mg > σ^*_C-O CC(=O)[O:21][C@:20](C)(CCCO)[O:10][Mg:11]Br>>C[C@:20](=[O:10])CCCO.CC(=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > π^*_C=O C[C:20](=[O:21])O[C@](C)(CCCO)[O:10][Mg:11]Br>>C[C@@]1(O[C:20]([O:10]1)(C)[O-:21])CCCO.[Mg+:11]Br 10,11=10,20;20,21=21
7882

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:3][C@:1]([C:7]([H:17])([H:18])[H:19])([C:8]([H:20])([H:21])[C:9]([H:22])([H:23])[C:11]([H:24])([H:25])[O:12][H:26])[O:2][Mg:10][Br:13]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('10\tsigma\t2\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-O CC(=O)[O:21][C@:20](C)(CCCO)[O:10][Mg:11]Br>>C[C@:20](=[O:10])CCCO.CC(=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_Mg-O > σ^*_C-O CC(=O)[O:21][C@:20](C)(CCCO)[O:11][Mg:10]Br>>CC(=O)[O-:21].C[C@:20](CCCO)([O+:11])[Mg:10]Br 10,11=10,20;20,21=21
7882

---

[H:10014][C:10004]([H:10015])([H:10016])[C:10005](=[O:10006])[O:10003][C@:10001]([C:10007]([H:10017])([H:10018])[H:10019])([C:10008]([H:10020])([H:10021])[C:10009]([H:10022])([H:10023])[C:10011]([H:10024])([H:10025])[O:10012][H:10026])[O:10002][Mg:10010][Br:10013].[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:3][C@:1]([C:7]([H:17])([H:18])[H:19])([C:8]([H:20])([H:21])[C:9]([H:22])([H:23])[C:11]([H:24])([H:25])[O:12][H:26])[O:2][Mg:10][Br:13]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-O CC(=O)O[C@](C)(CCCO)O[Mg]Br.CC(=O)[O:21][C@:20](C)(CCCO)[O:10][Mg:11]Br>>C[C@:20](=[O:10])CCCO.CC(=O)[O-:21].CC(=O)O[C@](C)(CCCO)O[Mg]Br.[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-C > σ^*_C-O CC(=O)[O:10][C@:11](C)(CCCO)O[Mg]Br.CC(=O)[O:21][C@:20](C)(CCCO)O[Mg]Br>>CC(=O)[O-:21].CC(=O)[O:10][C@@:20](C)(CCCO)O[Mg]Br.C[C@+:11](CCCO)O[Mg]Br 10,11=10,20;20,21=21
7884

---

[H:10014][C:10004]([H:10015])([H:10016])[C:10005](=[O:10006])[O:10003][C@:10001]([C:10007]([H:10017])([H:10018])[H:10019])([C:10008]([H:10020])([H:10021])[C:10009]([H:10022])([H:10023])[C:10011]([H:10024])([H:10025])[O:10012][H:10026])[O:10002][Mg:10010][Br:10013].[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:3][C@:1]([C:7]([H:17])([H:18])[H:19])([C:8]([H:20])([H:21])[C:9]([H:22])([H:23])[C:11]([H:24])([H:25])[O:12][H:26])[O:2][Mg:10][Br:13]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10008\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-O CC(=O)O[C@](C)(CCCO)O[Mg]Br.CC(=O)[O:21][C@:20](C)(CCCO)[O:10][Mg:11]Br>>C[C@:20](=[O:10])CCCO.CC(=O)[O-:21].CC(=O)O[C@](C)(CCCO)O[Mg]Br.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > σ^*_C-O CC(=O)O[C@:10](C)([CH2:11]CCO)O[Mg]Br.CC(=O)[O:21][C@:20](C)(CCCO)O[Mg]Br>>CC(=O)[O-:21].CC(=O)O[C@@:10](C)([C@@:20](C)(CCCO)O[Mg]Br)O[Mg]Br.[CH2+:11]CCO 10,11=10,20;20,21=21
7884

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:3][C@@:1]([C:7]([H:17])([H:18])[H:19])([C:8]([H:20])([H:21])[C:9]([H:22])([H:23])[C:11]([H:24])([H:25])[O:12][H:26])[O:2][Mg:10][Br:13]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '8\tsigma\t1\t2')
σ_O-Mg > σ^*_C-O CC(=O)[O:21][C@@:20](C)(CCCO)[O:10][Mg:11]Br>>C[C@@:20](=[O:10])CCCO.CC(=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_C-C CC(=O)O[C@@:21](C)([CH2:20]CCO)[O:10][Mg:11]Br>>C[C@@-:21]([O:10][CH2:20]CCO)OC(=O)C.[Mg+:11]Br 10,11=10,20;20,21=21
7885

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:3][C@@:1]([C:7]([H:17])([H:18])[H:19])([C:8]([H:20])([H:21])[C:9]([H:22])([H:23])[C:11]([H:24])([H:25])[O:12][H:26])[O:2][Mg:10][Br:13]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '22\tsigma\t9\t2; 11\tsigma\t12\t2')
σ_O-Mg > σ^*_C-O CC(=O)[O:21][C@@:20](C)(CCCO)[O:10][Mg:11]Br>>C[C@@:20](=[O:10])CCCO.CC(=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_H-C > σ^*_C-O [H:20][CH:21](C[C@](C)(OC(=O)C)[O:10][Mg:11]Br)[CH2:22][OH:23]>>[H:20][O:10][C@](C)(C[CH:21]=[CH2:22])OC(=O)C.[OH-:23].[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
7885

---

[H:14][C:4]([H:15])([H:16])[C:5](=[O:6])[O:3][C@@:1]([C:7]([H:17])([H:18])[H:19])([C:8]([H:20])([H:21])[C:9]([H:22])([H:23])[C:11]([H:24])([H:25])[O:12][H:26])[O:2][Mg:10][Br:13]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '22\tsigma\t9\t2')
σ_O-Mg > σ^*_C-O CC(=O)[O:21][C@@:20](C)(CCCO)[O:10][Mg:11]Br>>C[C@@:20](=[O:10])CCCO.CC(=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_H-C [H:20][CH:21](C[C@](C)(OC(=O)C)[O:10][Mg:11]Br)CO>>[H:20][O:10][C@](C)(C[CH-:21]CO)OC(=O)C.[Mg+:11]Br 10,11=10,20;20,21=21
7885

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:54])([H:55])[H:56])[N:5]([H:74])[H:75])[H:64])[H:63].[H:76][c:31]1[c:32]([c:33]([c:34]2[c:35]([c:36]1[H:79])-[c:37]3[c:38]([c:39]([c:40]([c:41]([c:42]3[C:43]2([H:84])[C:44]([H:85])([H:86])[O:45][C:1](=[O:2])[O:46][N:47]4[C:52](=[O:53])[C:51]([C:50]([C:48]4=[O:49])([H:87])[H:88])([H:89])[H:90])[H:83])[H:82])[H:81])[H:80])[H:78])[H:77]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '58\tsigma\t12\t2; 10\tsigma\t11\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][C:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH:21](c1ccccc1)[C@:22]([H:23])(C(=O)OCc2ccc(cc2)OC)NC(=O)[C@@H](C)[NH2:10].c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O>>[H-:23].[H:20][NH2+:10][C@H](C)C(=O)N[C@:22](=[CH:21]c1ccccc1)C(=O)OCc2ccc(cc2)OC.c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7888

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:54])([H:55])[H:56])[N:5]([H:74])[H:75])[H:64])[H:63].[H:76][c:31]1[c:32]([c:33]([c:34]2[c:35]([c:36]1[H:79])-[c:37]3[c:38]([c:39]([c:40]([c:41]([c:42]3[C:43]2([H:84])[C:44]([H:85])([H:86])[O:45][C:1](=[O:2])[O:46][N:47]4[C:52](=[O:53])[C:51]([C:50]([C:48]4=[O:49])([H:87])[H:88])([H:89])[H:90])[H:83])[H:82])[H:81])[H:80])[H:78])[H:77]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '70\tsigma\t28\t2; 23\tsigma\t22\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][C:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][c:21]1cc(cc[c:22]1[CH2:23]OC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)[NH2:10])OC.c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O>>[H:20][NH2+:10][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)O[CH2-:23].COc1cc[c:22][c:21]c1.c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7888

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:54])([H:55])[H:56])[N:5]([H:74])[H:75])[H:64])[H:63].[H:76][c:31]1[c:32]([c:33]([c:34]2[c:35]([c:36]1[H:79])-[c:37]3[c:38]([c:39]([c:40]([c:41]([c:42]3[C:43]2([H:84])[C:44]([H:85])([H:86])[O:45][C:1](=[O:2])[O:46][N:47]4[C:52](=[O:53])[C:51]([C:50]([C:48]4=[O:49])([H:87])[H:88])([H:89])[H:90])[H:83])[H:82])[H:81])[H:80])[H:78])[H:77]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '24\tsigma\t67\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][C:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_N > σ^*_C-H [H:21][c:20]1cc(ccc1COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)[NH2:10])OC.c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O>>[H-:21].C[C@@H]1C(=O)N[C@@H](C(=O)OCc2ccc(c[c:20]2[NH2+:10]1)OC)Cc3ccccc3.c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O 10=20;20,21=21
7888

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:54])([H:55])[H:56])[N:5]([H:74])[H:75])[H:64])[H:63].[H:76][c:31]1[c:32]([c:33]([c:34]2[c:35]([c:36]1[H:79])-[c:37]3[c:38]([c:39]([c:40]([c:41]([c:42]3[C:43]2([H:84])[C:44]([H:85])([H:86])[O:45][C:1](=[O:2])[O:46][N:47]4[C:52](=[O:53])[C:51]([C:50]([C:48]4=[O:49])([H:87])[H:88])([H:89])[H:90])[H:83])[H:82])[H:81])[H:80])[H:78])[H:77]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t27\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][C:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_N > σ^*_C:C C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2[cH:20][cH:21]c(cc2)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O>>C[C@@H]1C(=O)N[C@@H](C(=O)OCc2ccc([cH-:21][cH:20]2[NH2+:10]1)OC)Cc3ccccc3.c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O 10=20;20,21=21
7888

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:54])([H:55])[H:56])[N:5]([H:74])[H:75])[H:64])[H:63].[H:76][c:31]1[c:32]([c:33]([c:34]2[c:35]([c:36]1[H:79])-[c:37]3[c:38]([c:39]([c:40]([c:41]([c:42]3[C:43]2([H:84])[C:44]([H:85])([H:86])[O:45][C:1](=[O:2])[O:46][N:47]4[C:52](=[O:53])[C:51]([C:50]([C:48]4=[O:49])([H:87])[H:88])([H:89])[H:90])[H:83])[H:82])[H:81])[H:80])[H:78])[H:77]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t30\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][C:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_N > σ^*_O-C C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)[O:20][CH3:21])[NH2:10].c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O>>[CH3-:21].C[C@@H]1C(=O)N[C@@H](C(=O)OCc2ccc(cc2)[O:20][NH2+:10]1)Cc3ccccc3.c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O 10=20;20,21=21
7888

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:54])([H:55])[H:56])[N:5]([H:74])[H:75])[H:64])[H:63].[H:76][c:31]1[c:32]([c:33]([c:34]2[c:35]([c:36]1[H:79])-[c:37]3[c:38]([c:39]([c:40]([c:41]([c:42]3[C:43]2([H:84])[C:44]([H:85])([H:86])[O:45][C:1](=[O:2])[O:46][N:47]4[C:52](=[O:53])[C:51]([C:50]([C:48]4=[O:49])([H:87])[H:88])([H:89])[H:90])[H:83])[H:82])[H:81])[H:80])[H:78])[H:77]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '33\tpi\t32\t2; 31\tsigma\t76\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][C:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_N > π^*_C:C > σ^*_C-H [H:23][c:22]1[cH:21][cH:20]c2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10]>>[H-:23].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][cH:20]3[cH:21][c:22]cc-4c3C(c5c4cccc5)COC(=O)ON6C(=O)CCC6=O 10=20;20,21=21,22;22,23=23
7888

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:54])([H:55])[H:56])[N:5]([H:74])[H:75])[H:64])[H:63].[H:76][c:31]1[c:32]([c:33]([c:34]2[c:35]([c:36]1[H:79])-[c:37]3[c:38]([c:39]([c:40]([c:41]([c:42]3[C:43]2([H:84])[C:44]([H:85])([H:86])[O:45][C:1](=[O:2])[O:46][N:47]4[C:52](=[O:53])[C:51]([C:50]([C:48]4=[O:49])([H:87])[H:88])([H:89])[H:90])[H:83])[H:82])[H:81])[H:80])[H:78])[H:77]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '42\tpi\t37\t2; 35\tsigma\t36\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][C:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_N > π^*_C:C > σ^*_C-C C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2[c:22]([cH:23]1)-[c:21]3cccc[c:20]3C2COC(=O)ON4C(=O)CCC4=O>>[cH-:23]=cc=cc1[c:22]=[c:21]2cccc[c:20]2(C1COC(=O)ON3C(=O)CCC3=O)[NH2+:10][C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC 10=20;20,21=21,22;22,23=23
7888

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:54])([H:55])[H:56])[N:5]([H:74])[H:75])[H:64])[H:63].[H:76][c:31]1[c:32]([c:33]([c:34]2[c:35]([c:36]1[H:79])-[c:37]3[c:38]([c:39]([c:40]([c:41]([c:42]3[C:43]2([H:84])[C:44]([H:85])([H:86])[O:45][C:1](=[O:2])[O:46][N:47]4[C:52](=[O:53])[C:51]([C:50]([C:48]4=[O:49])([H:87])[H:88])([H:89])[H:90])[H:83])[H:82])[H:81])[H:80])[H:78])[H:77]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '36\tsigma\t35\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][C:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_N > σ^*_C-C C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2[c:21]([cH:20]1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][cH:20]=cc=cc3[c-:21]-c4ccccc4C3COC(=O)ON5C(=O)CCC5=O 10=20;20,21=21
7888

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:54])([H:55])[H:56])[N:5]([H:74])[H:75])[H:64])[H:63].[H:76][c:31]1[c:32]([c:33]([c:34]2[c:35]([c:36]1[H:79])-[c:37]3[c:38]([c:39]([c:40]([c:41]([c:42]3[C:43]2([H:84])[C:44]([H:85])([H:86])[O:45][C:1](=[O:2])[O:46][N:47]4[C:52](=[O:53])[C:51]([C:50]([C:48]4=[O:49])([H:87])[H:88])([H:89])[H:90])[H:83])[H:82])[H:81])[H:80])[H:78])[H:77]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '50\tsigma\t87\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][C:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20]1CC(=O)N(C1=O)OC(=O)OCC2c3ccccc3-c4c2cccc4.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10]>>[H-:21].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][CH:20]3CC(=O)N(C3=O)OC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
7888

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:54])([H:55])[H:56])[N:5]([H:74])[H:75])[H:64])[H:63].[H:76][c:31]1[c:32]([c:33]([c:34]2[c:35]([c:36]1[H:79])-[c:37]3[c:38]([c:39]([c:40]([c:41]([c:42]3[C:43]2([H:84])[C:44]([H:85])([H:86])[O:45][C:1](=[O:2])[O:46][N:47]4[C:52](=[O:53])[C:51]([C:50]([C:48]4=[O:49])([H:87])[H:88])([H:89])[H:90])[H:83])[H:82])[H:81])[H:80])[H:78])[H:77]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t4\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][C:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
σ_C-C > π^*_C=O [CH3:10][C@H:11](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N.c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>[CH3:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H+:11]N 10,11=10,20;20,21=21
7888

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:54])([H:55])[H:56])[N:5]([H:74])[H:75])[H:64])[H:63].[H:76][c:31]1[c:32]([c:33]([c:34]2[c:35]([c:36]1[H:79])-[c:37]3[c:38]([c:39]([c:40]([c:41]([c:42]3[C:43]2([H:84])[C:44]([H:85])([H:86])[O:45][C:1](=[O:2])[O:46][N:47]4[C:52](=[O:53])[C:51]([C:50]([C:48]4=[O:49])([H:87])[H:88])([H:89])[H:90])[H:83])[H:82])[H:81])[H:80])[H:78])[H:77]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2; 4\tsigma\t3\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][C:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
σ_C-C > π_O=C > π^*_C=O [CH3:13][C@H:12]([C:11](=[O:10])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N.c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>[CH3+:13].COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)N[C:11](=[C@H:12]N)[O:10][C:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10,11=10,20;12,13=11,12;20,21=21
7888

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:54])([H:55])[H:56])[N:5]([H:74])[H:75])[H:64])[H:63].[H:76][c:31]1[c:32]([c:33]([c:34]2[c:35]([c:36]1[H:79])-[c:37]3[c:38]([c:39]([c:40]([c:41]([c:42]3[C:43]2([H:84])[C:44]([H:85])([H:86])[O:45][C:1](=[O:2])[O:46][N:47]4[C:52](=[O:53])[C:51]([C:50]([C:48]4=[O:49])([H:87])[H:88])([H:89])[H:90])[H:83])[H:82])[H:81])[H:80])[H:78])[H:77]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('20\tpi\t19\t2; 10\tsigma\t12\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][C:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
σ_C-C > π_O=C > π^*_C=O C[C@H](C(=O)N[C@H:12]([CH2:13]c1ccccc1)[C:11](=[O:10])OCc2ccc(cc2)OC)N.c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H:12]=[C:11](OCc1ccc(cc1)OC)[O:10][C:20]([O-:21])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O)N.[CH2+:13]c1ccccc1 10,11=10,20;12,13=11,12;20,21=21
7888

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:54])([H:55])[H:56])[N:5]([H:74])[H:75])[H:64])[H:63].[H:76][c:31]1[c:32]([c:33]([c:34]2[c:35]([c:36]1[H:79])-[c:37]3[c:38]([c:39]([c:40]([c:41]([c:42]3[C:43]2([H:84])[C:44]([H:85])([H:86])[O:45][C:1](=[O:2])[O:46][N:47]4[C:52](=[O:53])[C:51]([C:50]([C:48]4=[O:49])([H:87])[H:88])([H:89])[H:90])[H:83])[H:82])[H:81])[H:80])[H:78])[H:77]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tsigma\t10\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][C:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][C@@:11](Cc1ccccc1)(C(=O)OCc2ccc(cc2)OC)NC(=O)[C@@H](C)N.c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>[H:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C[C@H](C(=O)N[C@+:11](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N 10,11=10,20;20,21=21
7888

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:54])([H:55])[H:56])[N:5]([H:74])[H:75])[H:64])[H:63].[H:76][c:31]1[c:32]([c:33]([c:34]2[c:35]([c:36]1[H:79])-[c:37]3[c:38]([c:39]([c:40]([c:41]([c:42]3[C:43]2([H:84])[C:44]([H:85])([H:86])[O:45][C:1](=[O:2])[O:46][N:47]4[C:52](=[O:53])[C:51]([C:50]([C:48]4=[O:49])([H:87])[H:88])([H:89])[H:90])[H:83])[H:82])[H:81])[H:80])[H:78])[H:77]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('21\tsigma\t22\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][C:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)[O:10][CH2:11]c2ccc(cc2)OC)N.c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)[O:10][C:20]([O-:21])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O)N.COc1ccc(cc1)[CH2+:11] 10,11=10,20;20,21=21
7888

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:54])([H:55])[H:56])[N:5]([H:74])[H:75])[H:64])[H:63].[H:76][c:31]1[c:32]([c:33]([c:34]2[c:35]([c:36]1[H:79])-[c:37]3[c:38]([c:39]([c:40]([c:41]([c:42]3[C:43]2([H:84])[C:44]([H:85])([H:86])[O:45][C:1](=[O:2])[O:46][N:47]4[C:52](=[O:53])[C:51]([C:50]([C:48]4=[O:49])([H:87])[H:88])([H:89])[H:90])[H:83])[H:82])[H:81])[H:80])[H:78])[H:77]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('25\tpi\t24\t2; 23\tpi\t28\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][C:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OC[c:12]2[cH:13]cc([cH:10][cH:11]2)OC)N.c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>[cH:11]=[c:12]COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)N.[cH+:13]=cc(=[cH:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O)OC 10,11=10,20;12,13=11,12;20,21=21
7888

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:54])([H:55])[H:56])[N:5]([H:74])[H:75])[H:64])[H:63].[H:76][c:31]1[c:32]([c:33]([c:34]2[c:35]([c:36]1[H:79])-[c:37]3[c:38]([c:39]([c:40]([c:41]([c:42]3[C:43]2([H:84])[C:44]([H:85])([H:86])[O:45][C:1](=[O:2])[O:46][N:47]4[C:52](=[O:53])[C:51]([C:50]([C:48]4=[O:49])([H:87])[H:88])([H:89])[H:90])[H:83])[H:82])[H:81])[H:80])[H:78])[H:77]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('23\tpi\t28\t2; 27\tpi\t26\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][C:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OC[c:10]2[cH:11][cH:12][c:13](cc2)OC)N.c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>[cH:11]=[cH:12].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OC[c:10](=cc=[c+:13]OC)[C:20]([O-:21])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O)N 10,11=10,20;12,13=11,12;20,21=21
7888

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:54])([H:55])[H:56])[N:5]([H:74])[H:75])[H:64])[H:63].[H:76][c:31]1[c:32]([c:33]([c:34]2[c:35]([c:36]1[H:79])-[c:37]3[c:38]([c:39]([c:40]([c:41]([c:42]3[C:43]2([H:84])[C:44]([H:85])([H:86])[O:45][C:1](=[O:2])[O:46][N:47]4[C:52](=[O:53])[C:51]([C:50]([C:48]4=[O:49])([H:87])[H:88])([H:89])[H:90])[H:83])[H:82])[H:81])[H:80])[H:78])[H:77]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('36\tsigma\t79\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][C:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][c:10]1cccc2c1-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N>>[H+:11].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N.c1ccc2c(c1)-c3c4ccc[c:10]3[C:20](OCC24)([O-:21])ON5C(=O)CCC5=O 10,11=10,20;20,21=21
7888

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:54])([H:55])[H:56])[N:5]([H:74])[H:75])[H:64])[H:63].[H:76][c:31]1[c:32]([c:33]([c:34]2[c:35]([c:36]1[H:79])-[c:37]3[c:38]([c:39]([c:40]([c:41]([c:42]3[C:43]2([H:84])[C:44]([H:85])([H:86])[O:45][C:1](=[O:2])[O:46][N:47]4[C:52](=[O:53])[C:51]([C:50]([C:48]4=[O:49])([H:87])[H:88])([H:89])[H:90])[H:83])[H:82])[H:81])[H:80])[H:78])[H:77]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('77\tsigma\t32\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][C:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1ccc-2c(c1)C(c3c2cccc3)CO[C:20](=[O:21])ON4C(=O)CCC4=O.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N>>[H:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1c[c+:11]cc3)ON4C(=O)CCC4=O.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N 10,11=10,20;20,21=21
7888

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:54])([H:55])[H:56])[N:5]([H:74])[H:75])[H:64])[H:63].[H:10076][c:10031]1[c:10032]([c:10033]([c:10034]2[c:10035]([c:10036]1[H:10079])-[c:10037]3[c:10038]([c:10039]([c:10040]([c:10041]([c:10042]3[C:10043]2([H:10084])[C:10044]([H:10085])([H:10086])[O:10045][C:10001](=[O:10002])[O:10046][N:10047]4[C:10052](=[O:10053])[C:10051]([C:10050]([C:10048]4=[O:10049])([H:10087])[H:10088])([H:10089])[H:10090])[H:10083])[H:10082])[H:10081])[H:10080])[H:10078])[H:10077].[H:76][c:31]1[c:32]([c:33]([c:34]2[c:35]([c:36]1[H:79])-[c:37]3[c:38]([c:39]([c:40]([c:41]([c:42]3[C:43]2([H:84])[C:44]([H:85])([H:86])[O:45][C:1](=[O:2])[O:46][N:47]4[C:52](=[O:53])[C:51]([C:50]([C:48]4=[O:49])([H:87])[H:88])([H:89])[H:90])[H:83])[H:82])[H:81])[H:80])[H:78])[H:77]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10045\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O.c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+:10][C:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O 10=20;20,21=21
σ_C-O > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N.c1ccc2c(c1)-c3ccccc3C2C[O:11][C:10](=O)ON4C(=O)CCC4=O.c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N.c1ccc2c(c1)-c3ccccc3C2C[O+:11].c1ccc2c(c1)-c3ccccc3C2CO[C:20]([C:10](=O)ON4C(=O)CCC4=O)([O-:21])ON5C(=O)CCC5=O 10,11=10,20;20,21=21
7890

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t6\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-C [H:20][NH+:21]([C@H:22]([CH3:23])C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].[CH3-:23].COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H:22]=[NH+:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21,22;22,23=23
7891

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2; 7\tsigma\t9\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][C@@:21](C)([C:22](=O)[NH:23][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@:21](=[C:22]=O)[NH2+][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)[NH-:23] 10=20;20,21=21,22;22,23=23
7891

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tpi\t7\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > π^*_O=C > σ^*_N-C C[C@H]([C:21](=[O:20])[NH:22][C@H:23](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>C[C@H]([C:21](=[NH:22])[O:20][O:10]C(=O)[O-])[NH2+][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.COc1ccc(cc1)COC(=O)[C@H-:23]Cc2ccccc2 10=20;20,21=21,22;22,23=23
7891

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t10\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_C-C C[C@H](C(=O)N[C@H:21]([CH2:20]c1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H-:21]C(=O)OCc1ccc(cc1)OC)[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.c1ccc(cc1)[CH2:20][O:10]C(=O)[O-] 10=20;20,21=21
7891

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tpi\t13\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > π^*_C-C C[C@H](C(=O)N[C@H](C[c:21]1[cH:20]cccc1)C(=O)OCc2ccc(cc2)OC)[NH2+][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](C[c-:21]=cc=cc=[cH:20][O:10]C(=O)[O-])C(=O)OCc1ccc(cc1)OC)[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
7891

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '23\tpi\t28\t2; 27\tpi\t26\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OC[c:20]2[cH:21][cH:22][c:23](cc2)OC)[NH2+][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[cH:21]=[cH:22].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OC[c:20](=cc=[c-:23]OC)[O:10]C(=O)[O-])[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7891

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '31\tsigma\t32\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+][C@:20]([O-:21])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+][C@:20](OCC3c4ccccc4-c5c3cccc5)([O:10]C(=O)[O-])ON6C(=O)CCC6=O.[O-2:21] 10=20;20,21=21
7891

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 31\tsigma\t33\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-O [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@:22]([O-])([O:23]CC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH+:21]=[C@:22]([O-])ON3C(=O)CCC3=O.c1ccc2c(c1)-c3ccccc3C2C[O-:23] 10=20;20,21=21,22;22,23=23
7891

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '35\tsigma\t43\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_C-C C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+][C@]([O-])(OC[CH:20]3[c:21]4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+][C@]([O-])(OC[CH:20](c3ccccc3c4cccc[c-:21]4)[O:10]C(=O)[O-])ON5C(=O)CCC5=O 10=20;20,21=21
7891

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '40\tpi\t39\t2; 38\tsigma\t84\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][cH:20]c-2c(c1)C(c3c2cccc3)CO[C@]([NH2+][C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-])ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H-:23].[cH:21]=[c:22]c=c1c(=[cH:20][O:10]C(=O)[O-])-c2ccccc2C1CO[C@]([NH2+][C@H](C)C(=O)N[C@H](Cc3ccccc3)C(=O)OCc4ccc(cc4)OC)([O-])ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7891

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '82\tsigma\t35\t2; 43\tpi\t44\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][C:21]1([c:22]2[cH:23]cccc2-c3c1cccc3)CO[C@]([NH2+][C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-])ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].[cH-:23]=cc=cc-1[c:22]=[C:21](c2c1cccc2)CO[C@]([NH2+][C@H](C)C(=O)N[C@H](Cc3ccccc3)C(=O)OCc4ccc(cc4)OC)([O-])ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7891

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '89\tsigma\t46\t2; 45\tsigma\t44\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c2c(c1)-c3ccccc3C2CO[C@]([NH2+][C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-])ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+][C@]([O-])(OCC3[c]4[cH-:23][cH:22][c:21]cc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21,22;22,23=23
7891

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '91\tsigma\t52\t2; 50\tpi\t51\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1CC(=O)N([C:22]1=[O:23])O[C@@]([NH2+][C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)OCc3ccc(cc3)OC)([O-])OCC4c5ccccc5-c6c4cccc6.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)C[CH:21]=[C:22]6[O-:23] 10=20;20,21=21,22;22,23=23
7891

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '77\tsigma\t30\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]Oc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)[NH2+][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)O[CH2-:21])[NH2+][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
7891

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]([C@H:11](C)[C:10](=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-]>>[H:20][C:10](=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C[C@H+:11][NH:21][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7891

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('21\tsigma\t22\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
σ_O-C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)[O:10][CH2:11]c2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-]>>[H:20][O:10]C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.COc1ccc(cc1)[CH2+:11].C(=O)([O-])[O-] 10,11=10,20;20,21=21
7891

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('20\tpi\t19\t2; 21\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > π_O=C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)[C:11](=[O:10])[O:12]Cc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-]>>[H:20][O:10][C:11](=[O+:12]Cc1ccc(cc1)OC)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-] 10,11=10,20;12=11;20,21=21
7891

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('25\tsigma\t26\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
σ_C:C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2cc[c:11]([cH:10]c2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-]>>[H:20][cH:10]1cc(cc[c+:11]1OC)COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7891

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('41\tsigma\t40\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
σ_C:C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@]([O-])(OCC3c4ccccc4-[c:10]5c3ccc[cH:11]5)ON6C(=O)CCC6=O.C(=O)([O-])[O-]>>[H:20][c:10]1-2[cH+:11]cccc1C(c3c2cccc3)CO[C@]([NH:21][C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-])ON6C(=O)CCC6=O.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7891

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2; 5\tsigma\t4\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C [CH3:23][C@H:22]([C:21](=[O:20])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@]([O-:10])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O>>[CH3-:23].COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)N[C:21]3=[C@H:22]N[C@]([O:10][O:20]3)(OCC4c5ccccc5-c6c4cccc6)ON7C(=O)CCC7=O 10=20;20,21=21,22;22,23=23
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t7\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H:20]([C:21](=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@]([O-:10])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O>>C[C@@H:20]1N[C@]([O:10]1)(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)N[C-:21]=O 10=20;20,21=21
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '54\tsigma\t4\t2; 5\tsigma\t31\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][CH2:21][C@H:22](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:23][C@]([O-:10])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O>>[H:20][O:10][C@@]([NH-:23])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.COc1ccc(cc1)COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tpi\t8\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C=O C[C@H]([C:20](=[O:21])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@]([O-:10])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O>>C[C@@H]1[C:20]([O:10][C@@](N1)(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O)(N[C@H](Cc6ccccc6)C(=O)OCc7ccc(cc7)OC)[O-:21] 10=20;20,21=21
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H](C(=O)N[C@H]([CH2:20][c:21]1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@]([O-:10])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O>>C[C@@H]1C(=O)N[C@H]([CH2:20][O:10][C@@](N1)(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O)C(=O)OCc6ccc(cc6)OC.c1cc[c-:21]cc1 10=20;20,21=21
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t21\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)[O:21][CH2:20]c2ccc(cc2)OC)N[C@]([O-:10])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)[O-:21])N[C@]([O:10][CH2:20]c2ccc(cc2)OC)(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '28\tpi\t23\t2; 22\tsigma\t65\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][CH:22]([c:21]1[cH:20]cc(cc1)OC)OC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N[C@]([O-:10])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O>>[H-:23].C[C@@H]1C(=O)N[C@@H](C(=O)O[CH:22]=[c:21]ccc(c[cH:20][O:10][C@@](N1)(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O)OC)Cc6ccccc6 10=20;20,21=21,22;22,23=23
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '30\tsigma\t29\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)[O:21][CH3:20])N[C@]([O-:10])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)[O-:21])N[C@]([O:10][CH3:20])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t5\t2; 31\tsigma\t1\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_N-C [H:20][C@@:21](C)(C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:22][C@:23]([O-:10])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O>>[H:20][O:10][C@-:23](OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C[C@@:21](=[NH:22])C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC 10=20;20,21=21,22;22,23=23
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '78\tsigma\t36\t2; 35\tsigma\t34\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc-2[c:22]1[CH:23](c3c2cccc3)CO[C@](N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-:10])ON6C(=O)CCC6=O>>[H:20][O:10][C@@](N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)(OC[CH-:23]c3ccccc3c4ccc[c:21][c:22]4)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '79\tsigma\t37\t2; 36\tsigma\t35\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc-2[c:23]([cH:22]1)C(c3c2cccc3)CO[C@](N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-:10])ON6C(=O)CCC6=O>>[H:20][O:10][C@@](N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)(OCC3[c-:23]4[cH:22][c:21]ccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21,22;22,23=23
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '79\tsigma\t37\t2; 38\tpi\t39\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]c-2c(c1)C(c3c2cccc3)CO[C@](N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-:10])ON6C(=O)CCC6=O>>[H:20][O:10][C@@](N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)(OCC3c4ccccc4-c(=[cH-:23])c3=c[c:21]=[cH:22])ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '38\tpi\t39\t2; 40\tpi\t35\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@]([O-:10])(OCC3c4ccccc4-[c:22]5[c:23]3cc[cH:20][cH:21]5)ON6C(=O)CCC6=O>>[cH:21]=[c:22]c1ccccc1C2[c-:23]cc[cH:20][O:10][C@](OC2)(N[C@H](C)C(=O)N[C@H](Cc3ccccc3)C(=O)OCc4ccc(cc4)OC)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '42\tpi\t43\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@]([O-:10])(OCC3[c:20]4[cH:21]cccc4-c5c3cccc5)ON6C(=O)CCC6=O>>[cH-:21]=cc=cc-1[c:20]2C(CO[C@@]([O:10]2)(N[C@H](C)C(=O)N[C@H](Cc3ccccc3)C(=O)OCc4ccc(cc4)OC)ON5C(=O)CCC5=O)c6c1cccc6 10=20;20,21=21
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '82\tsigma\t43\t2; 44\tpi\t45\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc-2c1C(c3c2cccc3)CO[C@](N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-:10])ON6C(=O)CCC6=O>>[H:20][O:10][C@@](N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)(OCC3c4ccccc4-[c](c3=[c:21]=[cH:22])c=[cH-:23])ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '50\tsigma\t48\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@]([O-:10])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)C[CH2:20][C:21]6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@]3([O:10][CH2:20]CC(=O)N(O3)[C-:21]=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '75\tsigma\t33\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C1c2ccccc2-c3c1cccc3)O[C@](N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-:10])ON6C(=O)CCC6=O>>[H:20][O:10][C@@](N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)(O[CH-:21]C3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('15\tsigma\t16\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1cc[cH:11][cH:10]c1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@@H]1C(=O)N[C@H](Cc2cc[cH+:11][cH:10](c2)[C@:20](N1)([O-])OCC3c4ccccc4-c5c3cccc5)C(=O)OCc6ccc(cc6)OC.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tpi\t17\t2; 18\tpi\t13\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-O C[C@H](C(=O)N[C@H](C[c:13]1[cH:12][cH:11][cH:10]cc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>[cH:11]=[cH:12].C[C@@H]1C(=O)N[C@H](C[c+:13]cc[cH:10][C@:20](N1)([O-])OCC2c3ccccc3-c4c2cccc4)C(=O)OCc5ccc(cc5)OC.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('22\tsigma\t23\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)O[CH2:10][c:11]2ccc(cc2)OC)N[C@:20]([O-])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@@H]1C(=O)N[C@@H](C(=O)O[CH2:10][C@:20](N1)([O-])OCC2c3ccccc3-c4c2cccc4)Cc5ccccc5.COc1cc[c+:11]cc1.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('28\tpi\t23\t2; 24\tpi\t25\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OC[c:11]2[cH:10]cc([cH:13][cH:12]2)OC)N[C@:20]([O-])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>[cH:12]=[c:11]COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)N[C@@:20]([cH:10]=cc(=[cH+:13])OC)([O-])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('26\tpi\t27\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2c[cH:11][c:10](cc2)OC)N[C@:20]([O-])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>[cH+:11]=cc1cc[c:10]([C@:20](N[C@@H](C(=O)N[C@@H](C(=O)OC1)Cc2ccccc2)C)([O-])OCC3c4ccccc4-c5c3cccc5)OC.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('26\tpi\t27\t2; 28\tpi\t23\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OC[c:13]2[cH:12][cH:11][c:10](cc2)OC)N[C@:20]([O-])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>[cH:12]=[cH:11].C[C@@H]1C(=O)N[C@@H](C(=O)OC[c+:13]cc[c:10]([C@:20](N1)([O-])OCC2c3ccccc3-c4c2cccc4)OC)Cc5ccccc5.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('29\tsigma\t30\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)[O:10][CH3:11])N[C@:20]([O-])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>[CH3+:11].C[C@@H]1C(=O)N[C@@H](C(=O)OCc2ccc(cc2)[O:10][C@:20](N1)([O-])OCC3c4ccccc4-c5c3cccc5)Cc6ccccc6.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('38\tsigma\t37\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-])(OCC3c4ccccc4-c5c3c[cH:11][cH:10]c5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]3([cH:10]4cc-5c(c[cH+:11]4)C(CO3)c6c5cccc6)[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7894

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('67\tsigma\t24\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][c:11]1cc(ccc1COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N[C@:20]([O-])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O)OC>>[H:10][C@:20](N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(c[c+:11]2)OC)([O-])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7894

---

[H:10062][c:10016]1[c:10017]([c:10018]([c:10013]([c:10014]([c:10015]1[H:10061])[H:10060])[C:10012]([H:10058])([H:10059])[C@:10010]([H:10011])([C:10019](=[O:10020])[O:10021][C:10022]([H:10065])([H:10066])[c:10023]2[c:10028]([c:10027]([c:10026]([c:10025]([c:10024]2[H:10067])[H:10068])[O:10029][C:10030]([H:10071])([H:10072])[H:10073])[H:10069])[H:10070])[N:10009]([H:10057])[C:10007](=[O:10008])[C@@:10005]([H:10006])([C:10004]([H:10054])([H:10055])[H:10056])[N:10031]([H:10074])[C@:10001]([O-:10002])([O:10032][C:10033]([H:10075])([H:10076])[C:10034]3([c:10042]4[c:10043]([c:10044]([c:10045]([c:10046]([c:10041]4-[c:10040]5[c:10035]3[c:10036]([c:10037]([c:10038]([c:10039]5[H:10081])[H:10080])[H:10079])[H:10078])[H:10085])[H:10084])[H:10083])[H:10082])[H:10077])[O:10003][N:10047]6[C:10052](=[O:10053])[C:10051]([C:10050]([C:10048]6=[O:10049])([H:10086])[H:10087])([H:10088])[H:10089])[H:10064])[H:10063].[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10032\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:10]([O-])([O:11]CC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20]([O-])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]([C@@:10](N[C@H](C)C(=O)N[C@H](Cc3ccccc3)C(=O)OCc4ccc(cc4)OC)([O-])ON5C(=O)CCC5=O)([O-])OCC6c7ccccc7-c8c6cccc8.c1ccc2c(c1)-c3ccccc3C2C[O+:11].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7896

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t2\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_N-H [H:21][NH+:20]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H-:21].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH+:20]([C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O)[O:10]C(=O)[O-] 10=20;20,21=21
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tsigma\t13\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_C:C C[C@H](C(=O)N[C@H](C[c:21]1cccc[cH:20]1)C(=O)OCc2ccc(cc2)OC)[NH2+][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](C[c-:21]1cccc[cH:20]1[O:10]C(=O)[O-])C(=O)OCc2ccc(cc2)OC)[NH2+][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tpi\t13\t2; 14\tpi\t15\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C C[C@H](C(=O)N[C@H](C[c:21]1[cH:20]cc[cH:23][cH:22]1)C(=O)OCc2ccc(cc2)OC)[NH2+][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[cH-:23]=cc=[cH:20][O:10]C(=O)[O-].[cH:22]=[c:21]C[C@H](C(=O)OCc1ccc(cc1)OC)NC(=O)[C@@H](C)[NH2+][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '15\tsigma\t67\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cccc(c1)C[C@H](C(=O)OCc2ccc(cc2)OC)NC(=O)[C@@H](C)[NH2+][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H-:21].C[C@H](C(=O)N[C@H](Cc1ccc[c:20](c1)[O:10]C(=O)[O-])C(=O)OCc2ccc(cc2)OC)[NH2+][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t22\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_O-C C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)[O:20][CH2:21]c2ccc(cc2)OC)[NH2+][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)[O:20][O:10]C(=O)[O-])[NH2+][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.COc1ccc(cc1)[CH2-:21] 10=20;20,21=21
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '23\tsigma\t22\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_C-C C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)O[CH2:21][c:20]2ccc(cc2)OC)[NH2+][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)O[CH2-:21])[NH2+][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.COc1cc[c:20](cc1)[O:10]C(=O)[O-] 10=20;20,21=21
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '74\tsigma\t25\t2; 24\tsigma\t23\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][c:23](ccc1OC)COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)[NH2+][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OC[c-:23]2[cH]cc([c:21][cH:22]2)OC)[NH2+][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21,22;22,23=23
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 31\tsigma\t32\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-O [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@:22]([O-:23])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH+:21]=[C@@:22](OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.[O-2:23] 10=20;20,21=21,22;22,23=23
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '31\tsigma\t33\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+][C@@:20]([O-])([O:21]CC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+][C@:20]([O-])([O:10]C(=O)[O-])ON3C(=O)CCC3=O.c1ccc2c(c1)-c3ccccc3C2C[O-:21] 10=20;20,21=21
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '82\tsigma\t35\t2; 34\tsigma\t33\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23][C@@]([NH2+][C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-])ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+][C@@]([O-])([O-:23])ON3C(=O)CCC3=O.[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '82\tsigma\t35\t2; 36\tsigma\t37\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][C:21]1(c2ccccc2-c3[c:22]1[cH:23]ccc3)CO[C@@]([NH2+][C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-])ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+][C@@]([O-])(OC[C:21]3=[c:22]4[cH-:23]cccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21,22;22,23=23
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '40\tpi\t39\t2; 38\tsigma\t84\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][cH:20]c-2c(c1)C(c3c2cccc3)CO[C@@]([NH2+][C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-])ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H-:23].[cH:21]=[c:22]c=c1c(=[cH:20][O:10]C(=O)[O-])-c2ccccc2C1CO[C@@]([NH2+][C@H](C)C(=O)N[C@H](Cc3ccccc3)C(=O)OCc4ccc(cc4)OC)([O-])ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '39\tsigma\t85\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc2c(c1)-c3ccccc3C2CO[C@@]([NH2+][C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-])ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H-:21].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+][C@@]([O-])(OCC3c4ccccc4-c5c3cc[c:20](c5)[O:10]C(=O)[O-])ON6C(=O)CCC6=O 10=20;20,21=21
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '87\tsigma\t44\t2; 43\tsigma\t42\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]-2[c:22]1C(c3c2cccc3)CO[C@@]([NH2+][C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-])ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+][C@@]([O-])(OCC3c4ccccc4-[c-:23]5[c:22]3[c:21]ccc5)ON6C(=O)CCC6=O 10=20;20,21=21,22;22,23=23
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '90\tsigma\t47\t2; 46\tpi\t45\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc2c1-c3ccccc3C2CO[C@@]([NH2+][C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-])ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].[cH-:23]=c[c]1c(=[c:21]=[cH:22])-c2ccccc2C1CO[C@@]([NH2+][C@H](C)C(=O)N[C@H](Cc3ccccc3)C(=O)OCc4ccc(cc4)OC)([O-])ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '52\tsigma\t91\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC(=O)N(C1=O)O[C@]([NH2+][C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)OCc3ccc(cc3)OC)([O-])OCC4c5ccccc5-c6c4cccc6.C(=O)([O-])[O-:10]>>[H-:21].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)C[CH:20](C6=O)[O:10]C(=O)[O-] 10=20;20,21=21
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '86\tsigma\t40\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1cccc2c1-c3ccccc3C2CO[C@@]([NH2+][C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-])ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH2+][C@@]([O-])(OCC3c4ccccc4-c5c3ccc[c-:21]5)ON6C(=O)CCC6=O 10=20;20,21=21
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tpi\t7\t2; 9\tsigma\t63\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
σ_N-H > π_O=C > σ^*_H-N [H:20][NH+:21]([C@H](C)[C:11](=[O:10])[N:12]([H:13])[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-]>>[H+:13].[H:20][O:10][C:11](=[N:12][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@H](C)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-] 10,11=10,20;12,13=11,12;20,21=21
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('24\tsigma\t23\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
σ_C:C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OC[c:11]2ccc(c[cH:10]2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-]>>[H:20][cH:10]1cc(cc[c+:11]1COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O)OC.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('49\tsigma\t54\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)O[N:10]6[C:11](=O)CCC6=O.C(=O)([O-])[O-]>>[H:20][N:10](C(=O)CC[C+:11]=O)O[C@]([NH:21][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])OCC3c4ccccc4-c5c3cccc5.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('55\tpi\t54\t2; 49\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_N > π_O=C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)O[N:12]6[C:11](=[O:10])CCC6=O.C(=O)([O-])[O-]>>[H:20][O:10][C:11]1=[N+:12](C(=O)CC1)O[C@]([NH:21][C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)OCc3ccc(cc3)OC)([O-])OCC4c5ccccc5-c6c4cccc6.C(=O)([O-])[O-] 10,11=10,20;12=11;20,21=21
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('50\tpi\t51\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
π_C=O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CC[C:10]6=[O:11].C(=O)([O-])[O-]>>[H:20][C:10]1(CCC(=O)N1O[C@]([NH:21][C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)OCc3ccc(cc3)OC)([O-])OCC4c5ccccc5-c6c4cccc6)[O+:11].C(=O)([O-])[O-] 10,11=10,20;20,21=21
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('50\tsigma\t52\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)C[CH2:11][C:10]6=O.C(=O)([O-])[O-]>>[H:20][C:10](=O)N(C(=O)C[CH2+:11])O[C@]([NH:21][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])OCC3c4ccccc4-c5c3cccc5.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('51\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=[O:10].C(=O)([O-])[O-]>>[H:20][O+:10]=C1CCC(=O)N1O[C@]([NH:21][C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)OCc3ccc(cc3)OC)([O-])OCC4c5ccccc5-c6c4cccc6.C(=O)([O-])[O-] 10=20;20,21=21
7897

---

[H:68][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:67])[H:66])[C:12]([H:64])([H:65])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:71])([H:72])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:73])[H:74])[O:29][C:30]([H:77])([H:78])[H:79])[H:75])[H:76])[N:9]([H:63])[C:7](=[O:8])[C@@:4]([H:5])([C:6]([H:60])([H:61])[H:62])[N+:1]([H:2])([H:59])[C@@:31]([O-:32])([O:33][C:34]([H:80])([H:81])[C:35]3([c:43]4[c:44]([c:45]([c:46]([c:47]([c:42]4-[c:41]5[c:36]3[c:37]([c:38]([c:39]([c:40]5[H:86])[H:85])[H:84])[H:83])[H:90])[H:89])[H:88])[H:87])[H:82])[O:48][N:49]6[C:54](=[O:55])[C:53]([C:52]([C:50]6=[O:51])([H:91])[H:92])([H:93])[H:94])[H:70])[H:69].[C:56](=[O:57])([O-:58])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('58\tsigma\t56\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
σ_O-C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.[C:11](=O)([O-:10])[O-]>>[H:20][O-:10].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@]([O-])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O.[C+:11](=O)[O-] 10,11=10,20;20,21=21
7897

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2; 5\tsigma\t31\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-N C[C@H:22]([C:21](=[O:20])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:23][C@@]([O-:10])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O>>C[C@@H:22]=[C:21](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[O:20][O:10][C@]([NH-:23])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21,22;22,23=23
7900

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2; 9\tsigma\t10\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_N-C C[C@H]([C:21](=[O:20])[NH:22][C@H:23](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@]([O-:10])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O>>C[C@@H]1[C:21](=[NH:22])[O:20][O:10][C@](N1)(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.COc1ccc(cc1)COC(=O)[C@H-:23]Cc2ccccc2 10=20;20,21=21,22;22,23=23
7900

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21](Cc1ccccc1)(C(=O)OCc2ccc(cc2)OC)NC(=O)[C@@H](C)N[C@@]([O-:10])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O>>[H:20][O:10][C@](N[C@H](C)C(=O)N[C@-:21](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
7900

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t60\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccccc1C[C@H](C(=O)OCc2ccc(cc2)OC)NC(=O)[C@@H](C)N[C@@]([O-:10])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O>>[H-:21].C[C@@H]1C(=O)N[C@H](Cc2cccc[c:20]2[O:10][C@](N1)(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O)C(=O)OCc7ccc(cc7)OC 10=20;20,21=21
7900

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t10\t2; 19\tpi\t20\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](Cc1ccccc1)([C:22](=[O:23])OCc2ccc(cc2)OC)NC(=O)[C@@H](C)N[C@@]([O-:10])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O>>[H:20][O:10][C@](N[C@H](C)C(=O)N[C@@:21](=[C:22]([O-:23])OCc1ccc(cc1)OC)Cc2ccccc2)(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21,22;22,23=23
7900

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '25\tpi\t24\t2; 23\tpi\t28\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OC[c:22]2[cH:23]cc([cH:20][cH:21]2)OC)N[C@@]([O-:10])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O>>[cH-:23]=cc(=[cH:20][O:10][C@](N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OC[c:22]=[cH:21])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O)OC 10=20;20,21=21,22;22,23=23
7900

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t31\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-N C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:21][C@@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH-:21].c1ccc2c(c1)-c3ccccc3C2CO[C@:20](=[O:10])ON4C(=O)CCC4=O 10=20;20,21=21
7900

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '77\tsigma\t34\t2; 35\tpi\t40\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][C:21]1(c2ccccc2-[c:23]3[c:22]1cccc3)CO[C@@](N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-:10])ON6C(=O)CCC6=O>>[H:20][O:10][C@](N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)(OC[C:21]3=[c:22]cccc[c-:23]-c4c3cccc4)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7900

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '80\tsigma\t38\t2; 37\tpi\t36\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]c2c(c1)-c3ccccc3C2CO[C@@](N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-:10])ON6C(=O)CCC6=O>>[H:20][O:10][C@](N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)(OCC3c(=[cH-:23])c(=c[c:21]=[cH:22])-c4c3cccc4)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7900

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '78\tsigma\t36\t2; 37\tsigma\t38\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc-2c1C(c3c2cccc3)CO[C@@](N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)([O-:10])ON6C(=O)CCC6=O>>[H:20][O:10][C@](N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)(OCC3c4ccccc4-c5c3[c:21][cH:22][cH-:23][cH]5)ON6C(=O)CCC6=O 10=20;20,21=21,22;22,23=23
7900

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_N > σ^*_C-O C[C@H](C(=O)[NH:10][C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]([O-])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@@H]1C(=O)[NH+:10]([C@@:20](N1)([O-])OCC2c3ccccc3-c4c2cccc4)[C@H](Cc5ccccc5)C(=O)OCc6ccc(cc6)OC.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
7900

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('22\tsigma\t21\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)[O:11][CH2:10]c2ccc(cc2)OC)N[C@@:20]([O-])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)[O+:11])N[C@:20]([CH2:10]c2ccc(cc2)OC)([O-])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7900

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('31\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_N > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C@@:20]([O-])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH+:10]=[C@:20]([O-])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
7900

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('39\tpi\t38\t2; 37\tpi\t36\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]([O-])(OCC3c4ccccc4-c5c3[cH:13][cH:12][cH:11][cH:10]5)[O:21]N6C(=O)CCC6=O>>[cH:12]=[cH:11].[cH+:13]=c1c-2[cH:10][C@@:20](OCC1c3c2cccc3)(N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC)[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7900

---

[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('74\tsigma\t31\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_H-N > σ^*_C-O [H:10][N:11]([C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[C@@:20]([O-])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>[H:10][C@@:20]([N+:11][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)([O-])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7900

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21](Cc1ccccc1)(C(=O)[O-])[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@-:21](C(=O)[O-])[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
7903

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]([CH2:22][c:23]1ccccc1)(C(=O)[O-])[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].[CH2:22]=[C@:21](C(=O)[O-])[NH2+][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.c1cc[c-:23]cc1 10=20;20,21=21,22;22,23=23
7903

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tpi\t8\t2; 7\tpi\t12\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C c1c[cH:23][c:22]([cH:21][cH:20]1)C[C@H](C(=O)[O-])[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[cH-:23]=cc=[cH:20][O:10]C(=O)[O-].[cH:21]=[c:22]C[C@H](C(=O)[O-])[NH2+][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7903

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '55\tsigma\t22\t2; 21\tpi\t26\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[c:23]-2[c:22]1C(c3c2cccc3)CO[C@]([NH2+][C@H](Cc4ccccc4)C(=O)[O-])([O-])ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH2+][C@]([O-])(OCC2[c:22][c:21]ccc[c-:23]-c3c2cccc3)ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7903

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t22\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_C:C c1ccc(cc1)C[C@H](C(=O)[O-])[NH2+][C@]([O-])(OCC2c3ccccc3-c4[c:20]2[cH:21]ccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[cH-:21]1cccc-2[c:20]1(C(c3c2cccc3)CO[C@]([NH2+][C@H](Cc4ccccc4)C(=O)[O-])([O-])ON5C(=O)CCC5=O)[O:10]C(=O)[O-] 10=20;20,21=21
7903

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '56\tsigma\t23\t2; 24\tpi\t25\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]c-2c(c1)C(c3c2cccc3)CO[C@]([NH2+][C@H](Cc4ccccc4)C(=O)[O-])([O-])ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].[cH-:23]=c-1c(=c[c:21]=[cH:22])C(c2c1cccc2)CO[C@]([NH2+][C@H](Cc3ccccc3)C(=O)[O-])([O-])ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7903

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '26\tsigma\t25\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_C:C c1ccc(cc1)C[C@H](C(=O)[O-])[NH2+][C@]([O-])(OCC2c3ccccc3-[c:20]4c2ccc[cH:21]4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[cH-:21]1cccc2[c:20]1(-c3ccccc3C2CO[C@]([NH2+][C@H](Cc4ccccc4)C(=O)[O-])([O-])ON5C(=O)CCC5=O)[O:10]C(=O)[O-] 10=20;20,21=21
7903

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '32\tpi\t27\t2; 26\tpi\t21\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C c1ccc(cc1)C[C@H](C(=O)[O-])[NH2+][C@]([O-])(OCC2c3ccc[cH:20][c:21]3-[c:22]4[c:23]2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>c1ccc(cc1)C[C@H](C(=O)[O-])[NH2+][C@]([O-])(OCC2[c-:23]cccc[c:22]=[c:21]c2c=cc=[cH:20][O:10]C(=O)[O-])ON3C(=O)CCC3=O 10=20;20,21=21,22;22,23=23
7903

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '32\tpi\t27\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > π^*_C-C c1ccc(cc1)C[C@H](C(=O)[O-])[NH2+][C@]([O-])(OCC2c3ccc[cH:20][c:21]3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>c1ccc(cc1)C[C@H](C(=O)[O-])[NH2+][C@]([O-])(OCC2c3ccccc3-[c-:21]c2c=cc=[cH:20][O:10]C(=O)[O-])ON4C(=O)CCC4=O 10=20;20,21=21
7903

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '42\tpi\t41\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > π^*_O=C c1ccc(cc1)C[C@H](C(=O)[O-])[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.[C:21](=[O:20])([O-])[O-:10]>>c1ccc(cc1)C[C@H](C(=O)[O-])[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.[C-:21]1([O:20][O:10]1)[O-] 10=20;20,21=21
7903

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tpi\t12\t2; 11\tpi\t10\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
π_C-C > π_C-C > σ^*_H-N [H:20][NH+:21]([C@H](C[c:10]1[cH:11][cH:12][cH:13]cc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:20][c:10](=cc=[cH+:13])C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[cH:12]=[cH:11].C(=O)([O-])[O-] 10,11=10,20;12,13=11,12;20,21=21
7903

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('12\tpi\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
π_C-C > σ^*_H-N [H:20][NH+:21]([C@H](C[c:11]1[cH:10]cccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:20][cH:10]=cc=cc=[c+:11]C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7903

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('16\tsigma\t33\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
σ_C-O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@:10]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:11]N5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:20][C@@:10]([NH:21][C@H](Cc1ccccc1)C(=O)[O-])([O-])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O+:11].C(=O)([O-])[O-] 10,11=10,20;20,21=21
7903

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('24\tsigma\t23\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
σ_C:C > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2c[cH:11][cH:10]c4)ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:20][cH:10]1cc-2c(c[cH+:11]1)C(c3c2cccc3)CO[C@]([NH:21][C@H](Cc4ccccc4)C(=O)[O-])([O-])ON5C(=O)CCC5=O.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7903

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('34\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_N > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)O[N:10]5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:20][N+:10]1(C(=O)CCC1=O)O[C@@]([NH:21][C@H](Cc2ccccc2)C(=O)[O-])([O-])OCC3c4ccccc4-c5c3cccc5.C(=O)([O-])[O-] 10=20;20,21=21
7903

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('41\tpi\t42\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
π_C=O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.[C:10](=[O:11])([O-])[O-]>>[H:20][C:10]([O-])([O-])[O+:11].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10,11=10,20;20,21=21
7903

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('41\tsigma\t43\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
σ_C-O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.[C:10](=O)([O-:11])[O-]>>[H:20][C:10](=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.[O:11] 10,11=10,20;20,21=21
7903

---

[H:10049][c:10010]1[c:10011]([c:10012]([c:10007]([c:10008]([c:10009]1[H:10048])[H:10047])[C:10006]([H:10045])([H:10046])[C@:10004]([H:10005])([C:10013](=[O:10014])[O-:10015])[N+:10001]([H:10002])([H:10044])[C@:10016]([O-:10017])([O:10018][C:10019]([H:10052])([H:10053])[C:10020]2([c:10028]3[c:10029]([c:10030]([c:10031]([c:10032]([c:10027]3-[c:10026]4[c:10021]2[c:10022]([c:10023]([c:10024]([c:10025]4[H:10058])[H:10057])[H:10056])[H:10055])[H:10062])[H:10061])[H:10060])[H:10059])[H:10054])[O:10033][N:10034]5[C:10039](=[O:10040])[C:10038]([C:10037]([C:10035]5=[O:10036])([H:10063])[H:10064])([H:10065])[H:10066])[H:10051])[H:10050].[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10016\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.c1ccc(cc1)C[C@H](C(=O)[O-])[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.c1ccc(cc1)C[C@H](C(=O)[O-])[NH2+:10][C@:11]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:20][NH2+:10][C@H](Cc1ccccc1)C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.c1ccc2c(c1)-c3ccccc3C2CO[C@@+:11]([O-])ON4C(=O)CCC4=O.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7905

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '42\tsigma\t8\t2; 7\tsigma\t6\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1C[C@H](C(=O)[O-])N[C@]([O-:10])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O>>[H:20][O:10][C@@](N[C@H](C[c:22]1[cH-:23]ccc[c:21]1)C(=O)[O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7906

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t7\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C c1cc[c:21](cc1)[CH2:20][C@H](C(=O)[O-])N[C@]([O-:10])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O>>c1cc[c-:21]cc1.c1ccc2c(c1)-c3ccccc3C2CO[C@@]4(N[C@H]([CH2:20][O:10]4)C(=O)[O-])ON5C(=O)CCC5=O 10=20;20,21=21
7906

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tpi\t13\t2; 11\tsigma\t12\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][C@@:22](Cc1ccccc1)([C:21](=[O:20])[O-])N[C@]([O-:10])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O>>[H-:23].c1ccc(cc1)C[C@@:22]2=[C:21]([O:20][O:10][C@@](N2)(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O)[O-] 10=20;20,21=21,22;22,23=23
7906

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '46\tsigma\t16\t2; 11\tsigma\t13\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-C [H:20][N:21]([C@H:22](Cc1ccccc1)[C:23](=O)[O-])[C@]([O-:10])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O>>[H:20][O:10][C@@]([N:21]=[C@H:22]Cc1ccccc1)(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.[C-:23](=O)[O-] 10=20;20,21=21,22;22,23=23
7906

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '49\tsigma\t19\t2; 18\tsigma\t47\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]([C:21]1(c2ccccc2-c3c1cccc3)[H:20])O[C@](N[C@H](Cc4ccccc4)C(=O)[O-])([O-:10])ON5C(=O)CCC5=O>>[H-:23].[H:20][O:10][C@@](N[C@H](Cc1ccccc1)C(=O)[O-])(O[CH:22]=[C:21]2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7906

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '25\tpi\t20\t2; 19\tsigma\t49\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][C:22]1(c2ccccc2-[c:20]3[c:21]1cccc3)CO[C@](N[C@H](Cc4ccccc4)C(=O)[O-])([O-:10])ON5C(=O)CCC5=O>>[H-:23].c1ccc(cc1)C[C@H](C(=O)[O-])N[C@]2(OC[C:22]3=[c:21]cccc[c:20]([O:10]2)-c4c3cccc4)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7906

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '49\tsigma\t19\t2; 20\tpi\t25\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][C:21]1(c2ccccc2-[c:23]3[c:22]1cccc3)CO[C@](N[C@H](Cc4ccccc4)C(=O)[O-])([O-:10])ON5C(=O)CCC5=O>>[H:20][O:10][C@@](N[C@H](Cc1ccccc1)C(=O)[O-])(OC[C:21]2=[c:22]cccc[c-:23]-c3c2cccc3)ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7906

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '53\tsigma\t24\t2; 23\tsigma\t22\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc2c1-c3ccccc3C2CO[C@](N[C@H](Cc4ccccc4)C(=O)[O-])([O-:10])ON5C(=O)CCC5=O>>[H:20][O:10][C@@](N[C@H](Cc1ccccc1)C(=O)[O-])(OCC2c3c[cH-:23][cH:22][c:21]c3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7906

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '25\tsigma\t24\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C:C c1ccc(cc1)C[C@H](C(=O)[O-])N[C@]([O-:10])(OCC2c3ccccc3-[c:20]4c2ccc[cH:21]4)ON5C(=O)CCC5=O>>[cH-:21]1cccc2[c:20]13-c4ccccc4C2CO[C@@]([O:10]3)(N[C@H](Cc5ccccc5)C(=O)[O-])ON6C(=O)CCC6=O 10=20;20,21=21
7906

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t39\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][c:10]1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>[H+:11].c1ccc2c(c1)-c3ccccc3C2CO[C@:20]4([c:10]5ccc(cc5)C[C@@H](N4)C(=O)[O-])[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7906

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O c1cc[c:11]([cH:10]c1)C[C@H](C(=O)[O-])N[C@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1cc[c+:11]2[cH:10](c1)[C@:20](N[C@H](C2)C(=O)[O-])([O-])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7906

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O c1cc[c:10](cc1)[CH2:11][C@H](C(=O)[O-])N[C@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>[CH2+:11][C@H](C(=O)[O-])N[C@@:20]([c:10]1ccccc1)([O-])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7906

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tpi\t13\t2; 11\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_C-O c1ccc(cc1)[CH2:13][C@H:12]([C:11](=[O:10])[O-])N[C@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>[CH2+:13]c1ccccc1.c1ccc2c(c1)-c3ccccc3C2CO[C@@:20]4(N[C@H:12]=[C:11]([O:10]4)[O-])[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7906

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tpi\t13\t2; 11\tsigma\t16\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-N > π_O=C > σ^*_C-O c1ccc(cc1)C[C@H:12]([C:11](=[O:10])[O-])[NH:13][C@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@@H:12]=[C:11]([O-])[O:10][C@:20]([NH+:13])([O-])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7906

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tpi\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
π_C=O > σ^*_C-O c1ccc(cc1)C[C@H]([C:10](=[O:11])[O-])N[C@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@@H]2[C:10]([C@:20](N2)([O-])OCC3c4ccccc4-c5c3cccc5)([O-])[O+:11].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7906

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('19\tsigma\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-])(O[CH2:11][CH:10]2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>[CH2+:11]O[C@@:20]([CH:10]1c2ccccc2-c3c1cccc3)(N[C@H](Cc4ccccc4)C(=O)[O-])[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7906

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('24\tpi\t23\t2; 22\tsigma\t51\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_C-O [H:13][c:12]1[cH:11][cH:10]c-2c(c1)C(c3c2cccc3)CO[C@:20](N[C@H](Cc4ccccc4)C(=O)[O-])([O-])[O:21]N5C(=O)CCC5=O>>[H+:13].[cH:11]=[c:12]c=c1c-2[cH:10][C@:20](OCC1c3c2cccc3)(N[C@H](Cc4ccccc4)C(=O)[O-])[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7906

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('32\tsigma\t37\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_N-C > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21][N:10]5[C:11](=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20]([N:10](C(=O)CC[C+:11]=O)[O-:21])([O-])OCC2c3ccccc3-c4c2cccc4 10,11=10,20;20,21=21
7906

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('50\tsigma\t21\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][c:11]1cccc-2c1C(c3c2cccc3)CO[C@:20](N[C@H](Cc4ccccc4)C(=O)[O-])([O-])[O:21]N5C(=O)CCC5=O>>[H:10][C@:20](N[C@H](Cc1ccccc1)C(=O)[O-])([O-])OCC2c3ccccc3-c4c2[c+:11]ccc4.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7906

---

[H:10039][c:10004]1[c:10009]([c:10008]([c:10007]([c:10006]([c:10005]1[H:10040])[H:10041])[C:10010]([H:10044])([H:10045])[C@:10011]([H:10012])([C:10013](=[O:10014])[O-:10015])[N:10016]([H:10046])[C@:10001]([O-:10002])([O:10017][C:10018]([H:10047])([H:10048])[C:10019]2([c:10027]3[c:10028]([c:10029]([c:10030]([c:10031]([c:10026]3-[c:10025]4[c:10020]2[c:10021]([c:10022]([c:10023]([c:10024]4[H:10053])[H:10052])[H:10051])[H:10050])[H:10057])[H:10056])[H:10055])[H:10054])[H:10049])[O:10003][N:10032]5[C:10037](=[O:10038])[C:10036]([C:10035]([C:10033]5=[O:10034])([H:10058])[H:10059])([H:10060])[H:10061])[H:10042])[H:10043].[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10016\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.c1ccc(cc1)C[C@H](C(=O)[O-])N[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-N > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])[NH:11][C@:10]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])[NH+:11].c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20]([C@@:10]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O)([O-])OCC6c7ccccc7-c8c6cccc8.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7908

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '23\tsigma\t56\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc-2c(c1)C(c3c2cccc3)CO[C@@]([NH2+][C@H](Cc4ccccc4)C(=O)[O-])([O-])ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H-:21].c1ccc(cc1)C[C@H](C(=O)[O-])[NH2+][C@@]([O-])(OCC2c3ccccc3-c4c2c[c:20](cc4)[O:10]C(=O)[O-])ON5C(=O)CCC5=O 10=20;20,21=21
7909

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '25\tpi\t24\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > π^*_C-C c1ccc(cc1)C[C@H](C(=O)[O-])[NH2+][C@@]([O-])(OCC2c3ccccc3-c4c2cc[cH:21][cH:20]4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[cH-:21]=cc=c1c(=[cH:20][O:10]C(=O)[O-])-c2ccccc2C1CO[C@@]([NH2+][C@H](Cc3ccccc3)C(=O)[O-])([O-])ON4C(=O)CCC4=O 10=20;20,21=21
7909

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '26\tsigma\t27\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_C-C c1ccc(cc1)C[C@H](C(=O)[O-])[NH2+][C@@]([O-])(OCC2c3cccc[c:21]3-[c:20]4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>c1ccc(cc1)C[C@H](C(=O)[O-])[NH2+][C@@]([O-])(OCC(c2cccc[c-:21]2)c3cccc[c:20]3[O:10]C(=O)[O-])ON4C(=O)CCC4=O 10=20;20,21=21
7909

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '30\tsigma\t29\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_C:C c1ccc(cc1)C[C@H](C(=O)[O-])[NH2+][C@@]([O-])(OCC2c3[cH:21][cH:20]ccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[cH-:21]1[cH:20](ccc-2c1C(c3c2cccc3)CO[C@@]([NH2+][C@H](Cc4ccccc4)C(=O)[O-])([O-])ON5C(=O)CCC5=O)[O:10]C(=O)[O-] 10=20;20,21=21
7909

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '36\tpi\t35\t2; 37\tsigma\t38\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C c1ccc(cc1)C[C@H](C(=O)[O-])[NH2+][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)[CH2:23][CH2:22][C:21]5=[O:20].C(=O)([O-])[O-:10]>>[CH2-:23]C(=O)N([C:21](=[CH2:22])[O:20][O:10]C(=O)[O-])O[C@]([NH2+][C@H](Cc1ccccc1)C(=O)[O-])([O-])OCC2c3ccccc3-c4c2cccc4 10=20;20,21=21,22;22,23=23
7909

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '36\tpi\t35\t2; 37\tsigma\t63\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1CC(=O)N([C:21]1=[O:20])O[C@]([NH2+][C@H](Cc2ccccc2)C(=O)[O-])([O-])OCC3c4ccccc4-c5c3cccc5.C(=O)([O-])[O-:10]>>[H-:23].c1ccc(cc1)C[C@H](C(=O)[O-])[NH2+][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)C[CH:22]=[C:21]5[O:20][O:10]C(=O)[O-] 10=20;20,21=21,22;22,23=23
7909

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('14\tpi\t13\t2; 4\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-N [H:20][NH+:21]([C@H:12]([CH2:13]c1ccccc1)[C:11](=[O:10])[O-])[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:20][O:10][C:11](=[C@@H:12][NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O)[O-].[CH2+:13]c1ccccc1.C(=O)([O-])[O-] 10,11=10,20;12,13=11,12;20,21=21
7909

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tpi\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
π_C-C > σ^*_H-N [H:20][NH+:21]([C@H](C[c:10]1[cH:11]cccc1)C(=O)[O-])[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:20][c:10](=cc=cc=[cH+:11])C[C@H](C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7909

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('12\tpi\t7\t2; 8\tsigma\t47\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
σ_C-H > π_C-C > σ^*_H-N [H:13][c:12]1ccc[cH:10][c:11]1C[C@H](C(=O)[O-])[NH+:21]([H:20])[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H+:13].[H:20][cH:10]=cc=c[c:12]=[c:11]C[C@H](C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-] 10,11=10,20;12,13=11,12;20,21=21
7909

---

[H:49][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:48])[H:47])[C:6]([H:45])([H:46])[C@:4]([H:5])([C:13](=[O:14])[O-:15])[N+:1]([H:2])([H:44])[C@@:16]([O-:17])([O:18][C:19]([H:52])([H:53])[C:20]2([c:28]3[c:29]([c:30]([c:31]([c:32]([c:27]3-[c:26]4[c:21]2[c:22]([c:23]([c:24]([c:25]4[H:58])[H:57])[H:56])[H:55])[H:62])[H:61])[H:60])[H:59])[H:54])[O:33][N:34]5[C:39](=[O:40])[C:38]([C:37]([C:35]5=[O:36])([H:63])[H:64])([H:65])[H:66])[H:51])[H:50].[C:41](=[O:42])([O-:43])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('43\tsigma\t41\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
σ_O-C > σ^*_H-N [H:20][NH+:21]([C@H](Cc1ccccc1)C(=O)[O-])[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.[C:11](=O)([O-:10])[O-]>>[H:20][O-:10].c1ccc(cc1)C[C@H](C(=O)[O-])[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.[C+:11](=O)[O-] 10,11=10,20;20,21=21
7909

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t18\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-C c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@]([O-:10])([O:20][CH2:21]C2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O>>[CH2-:21]C1c2ccccc2-c3c1cccc3.c1ccc(cc1)C[C@H](C(=O)[O-])N[C@]2([O:10][O:20]2)ON3C(=O)CCC3=O 10=20;20,21=21
7912

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '50\tsigma\t21\t2; 20\tpi\t25\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[c:23]-2[c:22]1C(c3c2cccc3)CO[C@@](N[C@H](Cc4ccccc4)C(=O)[O-])([O-:10])ON5C(=O)CCC5=O>>[H:20][O:10][C@](N[C@H](Cc1ccccc1)C(=O)[O-])(OCC2[c:22][c:21]ccc[c-:23]-c3c2cccc3)ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7912

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tpi\t21\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@]([O-:10])(OCC2c3ccccc3-c4c2[cH:21][cH:20]cc4)ON5C(=O)CCC5=O>>[cH-:21]=c1c-2cc[cH:20][O:10][C@@](OCC1c3c2cccc3)(N[C@H](Cc4ccccc4)C(=O)[O-])ON5C(=O)CCC5=O 10=20;20,21=21
7912

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tpi\t23\t2; 22\tpi\t21\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@]([O-:10])(OCC2c3ccccc3-c4c2[cH:23][cH:22][cH:21][cH:20]4)ON5C(=O)CCC5=O>>[cH-:23]=c1c-2[cH:20][O:10][C@@](OCC1c3c2cccc3)(N[C@H](Cc4ccccc4)C(=O)[O-])ON5C(=O)CCC5=O.[cH:22]=[cH:21] 10=20;20,21=21,22;22,23=23
7912

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tpi\t9\t2; 8\tpi\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-O [cH:10]1[cH:11][cH:12][c:13](cc1)C[C@H](C(=O)[O-])N[C@@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>[cH:11]=[cH:12].c1ccc2c(c1)-c3ccccc3C2CO[C@@:20]4([cH:10]cc[c+:13]C[C@@H](N4)C(=O)[O-])[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7912

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('25\tpi\t20\t2; 19\tsigma\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20]([O-])(O[CH2:13][CH:12]2c3ccccc3-[c:10]4[c:11]2cccc4)[O:21]N5C(=O)CCC5=O>>[CH2+:13]O[C@:20]([c:10]-1cccc[c:11]=[CH:12]c2c1cccc2)(N[C@H](Cc3ccccc3)C(=O)[O-])[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7912

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('23\tpi\t24\t2; 25\tpi\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20]([O-])(OCC2c3ccccc3-[c:12]4[c:13]2cc[cH:10][cH:11]4)[O:21]N5C(=O)CCC5=O>>[cH:11]=[c:12]c1ccccc1C2[c+:13]cc[cH:10][C@@:20](OC2)(N[C@H](Cc3ccccc3)C(=O)[O-])[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7912

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('33\tsigma\t32\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-N > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21][N:11]5C(=O)CC[C:10]5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20]([C:10](=O)CCC(=O)[N+:11][O-:21])([O-])OCC2c3ccccc3-c4c2cccc4 10,11=10,20;20,21=21
7912

---

[H:39][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:40])[H:41])[C:10]([H:44])([H:45])[C@:11]([H:12])([C:13](=[O:14])[O-:15])[N:16]([H:46])[C@@:1]([O-:2])([O:17][C:18]([H:47])([H:48])[C:19]2([c:27]3[c:28]([c:29]([c:30]([c:31]([c:26]3-[c:25]4[c:20]2[c:21]([c:22]([c:23]([c:24]4[H:53])[H:52])[H:51])[H:50])[H:57])[H:56])[H:55])[H:54])[H:49])[O:3][N:32]5[C:37](=[O:38])[C:36]([C:35]([C:33]5=[O:34])([H:58])[H:59])([H:60])[H:61])[H:42])[H:43]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('47\tsigma\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C[C@H](C(=O)[O-])N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>c1ccc(cc1)C[C@H](C(=O)[O-])N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C1c2ccccc2-c3c1cccc3)O[C@@:20](N[C@H](Cc4ccccc4)C(=O)[O-])([O-])[O:21]N5C(=O)CCC5=O>>[H:10][C@@:20](N[C@H](Cc1ccccc1)C(=O)[O-])([O-])O[CH+:11]C2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7912

---

[H:70][c:27]1[c:28]([c:29]([c:30]2[c:31]([c:32]1[H:73])-[c:33]3[c:34]([c:35]([c:36]([c:37]([c:38]3[C:39]2([H:78])[C:40]([H:79])([H:80])[O:41][C:1](=[O:2])[O:42][N:43]4[C:48](=[O:49])[C:47]([C:46]([C:44]4=[O:45])([H:81])[H:82])([H:83])[H:84])[H:77])[H:76])[H:75])[H:74])[H:72])[H:71].[H:61][c:20]1[c:21]([c:22]([c:23]([c:24]([c:19]1[C:18]([H:59])([H:60])[O:17][C:15](=[O:16])[C@@:10]([H:11])([C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[N:9]([H:53])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:50])([H:51])[H:52])[N:5]([H:68])[H:69])[H:64])[H:63])[O:25][C:26]([H:65])([H:66])[H:67])[H:62]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t8\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+:10][C:20]([O-:21])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_N > π^*_C=O C[C@H]([C:20](=[O:21])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O>>C[C@@H]1[C:20]([NH2+:10]1)(N[C@H](CCO)C(=O)OCc2ccc(cc2)OC)[O-:21].c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O 10=20;20,21=21
7915

---

[H:70][c:27]1[c:28]([c:29]([c:30]2[c:31]([c:32]1[H:73])-[c:33]3[c:34]([c:35]([c:36]([c:37]([c:38]3[C:39]2([H:78])[C:40]([H:79])([H:80])[O:41][C:1](=[O:2])[O:42][N:43]4[C:48](=[O:49])[C:47]([C:46]([C:44]4=[O:45])([H:81])[H:82])([H:83])[H:84])[H:77])[H:76])[H:75])[H:74])[H:72])[H:71].[H:61][c:20]1[c:21]([c:22]([c:23]([c:24]([c:19]1[C:18]([H:59])([H:60])[O:17][C:15](=[O:16])[C@@:10]([H:11])([C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[N:9]([H:53])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:50])([H:51])[H:52])[N:5]([H:68])[H:69])[H:64])[H:63])[O:25][C:26]([H:65])([H:66])[H:67])[H:62]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 9\tsigma\t53\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+:10][C:20]([O-:21])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_N > π^*_O=C > σ^*_N-H [H:23][N:22]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C:21](=[O:20])[C@@H](C)[NH2:10].c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O>>[H-:23].C[C@@H]1[C:21](=[N:22][C@H](CCO)C(=O)OCc2ccc(cc2)OC)[O:20][NH2+:10]1.c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7915

---

[H:70][c:27]1[c:28]([c:29]([c:30]2[c:31]([c:32]1[H:73])-[c:33]3[c:34]([c:35]([c:36]([c:37]([c:38]3[C:39]2([H:78])[C:40]([H:79])([H:80])[O:41][C:1](=[O:2])[O:42][N:43]4[C:48](=[O:49])[C:47]([C:46]([C:44]4=[O:45])([H:81])[H:82])([H:83])[H:84])[H:77])[H:76])[H:75])[H:74])[H:72])[H:71].[H:61][c:20]1[c:21]([c:22]([c:23]([c:24]([c:19]1[C:18]([H:59])([H:60])[O:17][C:15](=[O:16])[C@@:10]([H:11])([C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[N:9]([H:53])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:50])([H:51])[H:52])[N:5]([H:68])[H:69])[H:64])[H:63])[O:25][C:26]([H:65])([H:66])[H:67])[H:62]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tpi\t15\t2; 10\tsigma\t11\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+:10][C:20]([O-:21])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_N > π^*_O=C > σ^*_C-H [H:23][C@@:22](CCO)([C:21](=[O:20])OCc1ccc(cc1)OC)NC(=O)[C@@H](C)[NH2:10].c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O>>[H-:23].C[C@@H]1C(=O)N[C@@:22](=[C:21]([O:20][NH2+:10]1)OCc2ccc(cc2)OC)CCO.c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7915

---

[H:70][c:27]1[c:28]([c:29]([c:30]2[c:31]([c:32]1[H:73])-[c:33]3[c:34]([c:35]([c:36]([c:37]([c:38]3[C:39]2([H:78])[C:40]([H:79])([H:80])[O:41][C:1](=[O:2])[O:42][N:43]4[C:48](=[O:49])[C:47]([C:46]([C:44]4=[O:45])([H:81])[H:82])([H:83])[H:84])[H:77])[H:76])[H:75])[H:74])[H:72])[H:71].[H:61][c:20]1[c:21]([c:22]([c:23]([c:24]([c:19]1[C:18]([H:59])([H:60])[O:17][C:15](=[O:16])[C@@:10]([H:11])([C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[N:9]([H:53])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:50])([H:51])[H:52])[N:5]([H:68])[H:69])[H:64])[H:63])[O:25][C:26]([H:65])([H:66])[H:67])[H:62]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t22\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+:10][C:20]([O-:21])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_N > σ^*_C:C C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1c[cH:20][c:21](cc1)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O>>C[C@@H]1C(=O)N[C@@H](C(=O)OCc2cc[c-:21]([cH:20](c2)[NH2+:10]1)OC)CCO.c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O 10=20;20,21=21
7915

---

[H:70][c:27]1[c:28]([c:29]([c:30]2[c:31]([c:32]1[H:73])-[c:33]3[c:34]([c:35]([c:36]([c:37]([c:38]3[C:39]2([H:78])[C:40]([H:79])([H:80])[O:41][C:1](=[O:2])[O:42][N:43]4[C:48](=[O:49])[C:47]([C:46]([C:44]4=[O:45])([H:81])[H:82])([H:83])[H:84])[H:77])[H:76])[H:75])[H:74])[H:72])[H:71].[H:61][c:20]1[c:21]([c:22]([c:23]([c:24]([c:19]1[C:18]([H:59])([H:60])[O:17][C:15](=[O:16])[C@@:10]([H:11])([C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[N:9]([H:53])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:50])([H:51])[H:52])[N:5]([H:68])[H:69])[H:64])[H:63])[O:25][C:26]([H:65])([H:66])[H:67])[H:62]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t26\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+:10][C:20]([O-:21])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_N > σ^*_O-C C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)[O:20][CH3:21])[NH2:10].c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O>>[CH3-:21].C[C@@H]1C(=O)N[C@@H](C(=O)OCc2ccc(cc2)[O:20][NH2+:10]1)CCO.c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O 10=20;20,21=21
7915

---

[H:70][c:27]1[c:28]([c:29]([c:30]2[c:31]([c:32]1[H:73])-[c:33]3[c:34]([c:35]([c:36]([c:37]([c:38]3[C:39]2([H:78])[C:40]([H:79])([H:80])[O:41][C:1](=[O:2])[O:42][N:43]4[C:48](=[O:49])[C:47]([C:46]([C:44]4=[O:45])([H:81])[H:82])([H:83])[H:84])[H:77])[H:76])[H:75])[H:74])[H:72])[H:71].[H:61][c:20]1[c:21]([c:22]([c:23]([c:24]([c:19]1[C:18]([H:59])([H:60])[O:17][C:15](=[O:16])[C@@:10]([H:11])([C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[N:9]([H:53])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:50])([H:51])[H:52])[N:5]([H:68])[H:69])[H:64])[H:63])[O:25][C:26]([H:65])([H:66])[H:67])[H:62]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '30\tsigma\t39\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+:10][C:20]([O-:21])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_N > σ^*_C-C C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2:10].c1cc[c:20]2c(c1)-c3ccccc3[CH:21]2COC(=O)ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+:10][c:20]2ccccc2c3ccccc3[CH-:21]COC(=O)ON4C(=O)CCC4=O 10=20;20,21=21
7915

---

[H:70][c:27]1[c:28]([c:29]([c:30]2[c:31]([c:32]1[H:73])-[c:33]3[c:34]([c:35]([c:36]([c:37]([c:38]3[C:39]2([H:78])[C:40]([H:79])([H:80])[O:41][C:1](=[O:2])[O:42][N:43]4[C:48](=[O:49])[C:47]([C:46]([C:44]4=[O:45])([H:81])[H:82])([H:83])[H:84])[H:77])[H:76])[H:75])[H:74])[H:72])[H:71].[H:61][c:20]1[c:21]([c:22]([c:23]([c:24]([c:19]1[C:18]([H:59])([H:60])[O:17][C:15](=[O:16])[C@@:10]([H:11])([C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[N:9]([H:53])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:50])([H:51])[H:52])[N:5]([H:68])[H:69])[H:64])[H:63])[O:25][C:26]([H:65])([H:66])[H:67])[H:62]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '72\tsigma\t29\t2; 30\tsigma\t39\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+:10][C:20]([O-:21])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc-2[c:22]1[CH:23](c3c2cccc3)COC(=O)ON4C(=O)CCC4=O.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2:10]>>[H:20][NH2+:10][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC.c1ccc(c(c1)[CH-:23]COC(=O)ON2C(=O)CCC2=O)c3ccc[c:21][c:22]3 10=20;20,21=21,22;22,23=23
7915

---

[H:70][c:27]1[c:28]([c:29]([c:30]2[c:31]([c:32]1[H:73])-[c:33]3[c:34]([c:35]([c:36]([c:37]([c:38]3[C:39]2([H:78])[C:40]([H:79])([H:80])[O:41][C:1](=[O:2])[O:42][N:43]4[C:48](=[O:49])[C:47]([C:46]([C:44]4=[O:45])([H:81])[H:82])([H:83])[H:84])[H:77])[H:76])[H:75])[H:74])[H:72])[H:71].[H:61][c:20]1[c:21]([c:22]([c:23]([c:24]([c:19]1[C:18]([H:59])([H:60])[O:17][C:15](=[O:16])[C@@:10]([H:11])([C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[N:9]([H:53])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:50])([H:51])[H:52])[N:5]([H:68])[H:69])[H:64])[H:63])[O:25][C:26]([H:65])([H:66])[H:67])[H:62]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '30\tpi\t31\t2; 32\tsigma\t73\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+:10][C:20]([O-:21])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_N > π^*_C:C > σ^*_C-H [H:23][c:22]1ccc[c:20]2[c:21]1-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2:10]>>[H-:23].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+:10][c:20]23[cH]cc[c:22][c:21]2-c4ccccc4C3COC(=O)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7915

---

[H:70][c:27]1[c:28]([c:29]([c:30]2[c:31]([c:32]1[H:73])-[c:33]3[c:34]([c:35]([c:36]([c:37]([c:38]3[C:39]2([H:78])[C:40]([H:79])([H:80])[O:41][C:1](=[O:2])[O:42][N:43]4[C:48](=[O:49])[C:47]([C:46]([C:44]4=[O:45])([H:81])[H:82])([H:83])[H:84])[H:77])[H:76])[H:75])[H:74])[H:72])[H:71].[H:61][c:20]1[c:21]([c:22]([c:23]([c:24]([c:19]1[C:18]([H:59])([H:60])[O:17][C:15](=[O:16])[C@@:10]([H:11])([C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[N:9]([H:53])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:50])([H:51])[H:52])[N:5]([H:68])[H:69])[H:64])[H:63])[O:25][C:26]([H:65])([H:66])[H:67])[H:62]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t42\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+:10][C:20]([O-:21])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_N > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=O)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+:10][C:20](=O)OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
7915

---

[H:70][c:27]1[c:28]([c:29]([c:30]2[c:31]([c:32]1[H:73])-[c:33]3[c:34]([c:35]([c:36]([c:37]([c:38]3[C:39]2([H:78])[C:40]([H:79])([H:80])[O:41][C:1](=[O:2])[O:42][N:43]4[C:48](=[O:49])[C:47]([C:46]([C:44]4=[O:45])([H:81])[H:82])([H:83])[H:84])[H:77])[H:76])[H:75])[H:74])[H:72])[H:71].[H:61][c:20]1[c:21]([c:22]([c:23]([c:24]([c:19]1[C:18]([H:59])([H:60])[O:17][C:15](=[O:16])[C@@:10]([H:11])([C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[N:9]([H:53])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:50])([H:51])[H:52])[N:5]([H:68])[H:69])[H:64])[H:63])[O:25][C:26]([H:65])([H:66])[H:67])[H:62]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('13\tsigma\t14\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+:10][C:20]([O-:21])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
σ_C-O > π^*_C=O C[C@H](C(=O)N[C@H](C[CH2:10][OH:11])C(=O)OCc1ccc(cc1)OC)N.c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](C[CH2:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O)C(=O)OCc5ccc(cc5)OC)N.[OH+:11] 10,11=10,20;20,21=21
7915

---

[H:70][c:27]1[c:28]([c:29]([c:30]2[c:31]([c:32]1[H:73])-[c:33]3[c:34]([c:35]([c:36]([c:37]([c:38]3[C:39]2([H:78])[C:40]([H:79])([H:80])[O:41][C:1](=[O:2])[O:42][N:43]4[C:48](=[O:49])[C:47]([C:46]([C:44]4=[O:45])([H:81])[H:82])([H:83])[H:84])[H:77])[H:76])[H:75])[H:74])[H:72])[H:71].[H:61][c:20]1[c:21]([c:22]([c:23]([c:24]([c:19]1[C:18]([H:59])([H:60])[O:17][C:15](=[O:16])[C@@:10]([H:11])([C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[N:9]([H:53])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:50])([H:51])[H:52])[N:5]([H:68])[H:69])[H:64])[H:63])[O:25][C:26]([H:65])([H:66])[H:67])[H:62]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('30\tsigma\t39\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+:10][C:20]([O-:21])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
σ_C-C > π^*_C=O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N.c1cc[c:10]2c(c1)-c3ccccc3[CH:11]2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N.c1ccc-2c(c1)[CH+:11]CO[C:20]([c:10]3c2cccc3)([O-:21])ON4C(=O)CCC4=O 10,11=10,20;20,21=21
7915

---

[H:70][c:27]1[c:28]([c:29]([c:30]2[c:31]([c:32]1[H:73])-[c:33]3[c:34]([c:35]([c:36]([c:37]([c:38]3[C:39]2([H:78])[C:40]([H:79])([H:80])[O:41][C:1](=[O:2])[O:42][N:43]4[C:48](=[O:49])[C:47]([C:46]([C:44]4=[O:45])([H:81])[H:82])([H:83])[H:84])[H:77])[H:76])[H:75])[H:74])[H:72])[H:71].[H:61][c:20]1[c:21]([c:22]([c:23]([c:24]([c:19]1[C:18]([H:59])([H:60])[O:17][C:15](=[O:16])[C@@:10]([H:11])([C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[N:9]([H:53])[C:7](=[O:8])[C@@:4]([H:6])([C:3]([H:50])([H:51])[H:52])[N:5]([H:68])[H:69])[H:64])[H:63])[O:25][C:26]([H:65])([H:66])[H:67])[H:62]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('33\tpi\t38\t2; 39\tsigma\t40\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+:10][C:20]([O-:21])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
σ_C-C > π_C:C > π^*_C=O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N.c1ccc2c(c1)-[c:10]3cccc[c:11]3[CH:12]2[CH2:13]O[C:20](=[O:21])ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N.[CH2+:13]O[C:20]([c:10]1-2cccc[c:11]1=[CH:12]c3c2cccc3)([O-:21])ON4C(=O)CCC4=O 10,11=10,20;12,13=11,12;20,21=21
7915

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tpi\t15\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][C@@:22](CCO)([C:21](=[O:20])OCc1ccc(cc1)OC)NC(=O)[C@@H](C)[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H-:23].C[C@H](C(=O)N[C@@:22](=[C:21](OCc1ccc(cc1)OC)[O:20][O:10]C(=O)[O-])CCO)[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '15\tsigma\t10\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_C-C C[C@H](C(=O)N[C@H:21](CCO)[C:20](=O)OCc1ccc(cc1)OC)[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H-:21]CCO)[NH2+][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.COc1ccc(cc1)CO[C:20](=O)[O:10]C(=O)[O-] 10=20;20,21=21
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tpi\t15\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > π^*_O=C C[C@H](C(=O)N[C@H](CCO)[C:21](=[O:20])OCc1ccc(cc1)OC)[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](CCO)[C-:21](OCc1ccc(cc1)OC)[O:20][O:10]C(=O)[O-])[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tpi\t20\t2; 19\tpi\t24\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C C[C@H](C(=O)N[C@H](CCO)C(=O)OC[c:22]1[cH:23]cc([cH:20][cH:21]1)OC)[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[cH-:23]=cc(=[cH:20][O:10]C(=O)[O-])OC.[cH:21]=[c:22]COC(=O)[C@@H](CCO)NC(=O)[C@@H](C)[NH2+][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '67\tsigma\t20\t2; 19\tpi\t24\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1cc(c[cH:23][c:22]1COC(=O)[C@@H](CCO)NC(=O)[C@@H](C)[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O)OC.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].[cH-:23]=cc(=c[c:21]=[c:22]COC(=O)[C@@H](CCO)NC(=O)[C@@H](C)[NH2+][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O)OC 10=20;20,21=21,22;22,23=23
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tpi\t20\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > π^*_C-C C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc([cH:20][cH:21]1)OC)[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[cH-:21]=c(c=cc(=[cH:20][O:10]C(=O)[O-])OC)COC(=O)[C@@H](CCO)NC(=O)[C@@H](C)[NH2+][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '67\tsigma\t20\t2; 21\tsigma\t22\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][c:23](ccc1COC(=O)[C@@H](CCO)NC(=O)[C@@H](C)[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O)OC.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1c[cH][c-:23]([cH:22][c:21]1)OC)[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '22\tsigma\t21\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_C:C C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1cc[c:20]([cH:21]c1)OC)[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1c[cH-:21][c:20](cc1)(OC)[O:10]C(=O)[O-])[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '22\tpi\t23\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > π^*_C-C C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1c[cH:21][c:20](cc1)OC)[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[cH-:21]=cc(=cc=[c:20](OC)[O:10]C(=O)[O-])COC(=O)[C@@H](CCO)NC(=O)[C@@H](C)[NH2+][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '20\tpi\t21\t2; 22\tsigma\t25\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1cc[c:22]([cH:21][cH:20]1)[O:23]C)[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[cH:21]=[c:22]c=cc(=[cH:20][O:10]C(=O)[O-])COC(=O)[C@@H](CCO)NC(=O)[C@@H](C)[NH2+][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C[O-:23] 10=20;20,21=21,22;22,23=23
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '19\tpi\t24\t2; 23\tpi\t22\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C C[C@H](C(=O)N[C@H](CCO)C(=O)OC[c:20]1[cH:21][cH:22][c:23](cc1)OC)[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[cH:21]=[cH:22].C[C@H](C(=O)N[C@H](CCO)C(=O)OC[c:20](=cc=[c-:23]OC)[O:10]C(=O)[O-])[NH2+][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '37\tpi\t32\t2; 31\tsigma\t76\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > π^*_C:C > σ^*_C-H [H:23][C:22]1([c:21]2cccc[c:20]2-c3c1cccc3)CO[C@]([NH2+][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H-:23].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+][C@]([O-])(OC[C:22]2=[c:21]3cccc[c:20]3(-c4c2cccc4)[O:10]C(=O)[O-])ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '32\tsigma\t31\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_C-C C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+][C@]([O-])(OC[CH:21]2[c:20]3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+][C@]([O-])(OC[CH-:21]c2ccccc2c3cccc[c:20]3[O:10]C(=O)[O-])ON4C(=O)CCC4=O 10=20;20,21=21
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '48\tsigma\t49\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_C-C C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)[CH2:21][CH2:20]C5=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON(C(=O)[CH2-:21])C(=O)[CH2:20][O:10]C(=O)[O-] 10=20;20,21=21
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '65\tsigma\t18\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](c1ccc(cc1)OC)OC(=O)[C@@H](CCO)NC(=O)[C@@H](C)[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)O[CH-:21]c1ccc(cc1)OC)[NH2+][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('18\tsigma\t19\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)O[CH2:10][c:11]1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:20][CH2:10]OC(=O)[C@@H](CCO)NC(=O)[C@@H](C)[NH:21][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.COc1cc[c+:11]cc1.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('25\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)[O:10]C)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:20][O+:10](C)c1ccc(cc1)COC(=O)[C@@H](CCO)NC(=O)[C@@H](C)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-] 10=20;20,21=21
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('23\tpi\t22\t2; 25\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > π_C-C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1c[cH:10][c:11](cc1)[O:12]C)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:20][cH:10]=cc(=cc=[c:11]=[O+:12]C)COC(=O)[C@@H](CCO)NC(=O)[C@@H](C)[NH:21][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-] 10,11=10,20;12=11;20,21=21
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('29\tsigma\t30\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
σ_O-C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])([O:10][CH2:11]C2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:20][O:10][C@]([NH:21][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])ON2C(=O)CCC2=O.[CH2+:11]C1c2ccccc2-c3c1cccc3.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('35\tpi\t36\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
π_C:C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3cc[cH:10][cH:11]c3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:20][cH:10]1ccc2c([cH+:11]1)-c3ccccc3C2CO[C@]([NH:21][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])ON5C(=O)CCC5=O.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('32\tpi\t37\t2; 36\tpi\t35\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
π_C:C > π_C:C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2[c:10]3cc[cH:13][cH:12][c:11]3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:20][c:10]12cc[cH+:13][cH:12][c:11]1-c3ccccc3C2CO[C@]([NH:21][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])ON5C(=O)CCC5=O.C(=O)([O-])[O-] 10,11=10,20;12,13=11,12;20,21=21
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('40\tsigma\t41\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
σ_C:C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2[cH:10][cH:11]cc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:20][cH:10]1[cH+:11]ccc-2c1C(c3c2cccc3)CO[C@]([NH:21][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])ON5C(=O)CCC5=O.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('43\tpi\t38\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
π_C-C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-[c:11]4c2ccc[cH:10]4)ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:20][cH:10]=cc=cc1[c+:11]-c2ccccc2C1CO[C@]([NH:21][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc3ccc(cc3)OC)([O-])ON4C(=O)CCC4=O.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7918

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('80\tsigma\t36\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][c:11]1cccc2c1-c3ccccc3C2CO[C@]([NH+:21]([H:20])[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:10][H:20].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@]([O-])(OCC2c3ccccc3-c4c2ccc[c+:11]4)ON5C(=O)CCC5=O.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7918

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C C[C@H]([C:21](=[O:20])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@]([O-:10])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O>>C[C@@H]1[C-:21]([O:20][O:10][C@@](N1)(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O)N[C@H](CCO)C(=O)OCc6ccc(cc6)OC 10=20;20,21=21
7921

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_N-C C[C@H](C(=O)[NH:20][C@H:21](CCO)C(=O)OCc1ccc(cc1)OC)N[C@]([O-:10])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O>>C[C@@H]1C(=O)[NH:20][O:10][C@@](N1)(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.COc1ccc(cc1)COC(=O)[C@H-:21]CCO 10=20;20,21=21
7921

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t15\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H](C(=O)N[C@H:20](CCO)[C:21](=O)OCc1ccc(cc1)OC)N[C@]([O-:10])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O>>C[C@@H]1C(=O)N[C@H:20]([O:10][C@@](N1)(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O)CCO.COc1ccc(cc1)CO[C-:21]=O 10=20;20,21=21
7921

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tsigma\t20\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@H](C(=O)N[C@H](CCO)C(=O)OC[c:20]1ccc(c[cH:21]1)OC)N[C@]([O-:10])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O>>C[C@@H]1C(=O)N[C@@H](C(=O)OC[c:20]2([cH-:21]cc(cc2)OC)[O:10][C@@](N1)(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O)CCO 10=20;20,21=21
7921

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '71\tsigma\t30\t2; 29\tsigma\t28\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23][C@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-:10])ON5C(=O)CCC5=O>>[H:20][O:10][C@@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:23])ON2C(=O)CCC2=O.[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
7921

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '30\tsigma\t71\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20]1(c2ccccc2-c3c1cccc3)CO[C@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-:10])ON5C(=O)CCC5=O>>[H-:21].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@]2(OC[C:20]3([O:10]2)c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O 10=20;20,21=21
7921

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '73\tsigma\t33\t2; 34\tpi\t35\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C:C [H:20][c:21]1[cH:22][cH:23]c-2c(c1)C(c3c2cccc3)CO[C@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-:10])ON5C(=O)CCC5=O>>[H:20][O:10][C@@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)(OCC2c3ccccc3-[c]4c2c[c:21][cH:22][cH-:23]4)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7921

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_N-C > σ^*_C-O C[C@H]([C:11](=O)[NH:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H]([C+:11]=O)N[C@@:20]([NH:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7921

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tpi\t15\t2; 10\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-N > π_O=C > σ^*_C-O C[C@H](C(=O)[NH:13][C@H:12](CCO)[C:11](=[O:10])OCc1ccc(cc1)OC)N[C@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)[NH+:13])N[C@@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:10][C:11](=[C@H:12]CCO)OCc4ccc(cc4)OC.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7921

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('22\tsigma\t25\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1cc[c:10](cc1)[O:11]C)N[C@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@@H]1C(=O)N[C@@H](C(=O)OCc2cc[c:10](cc2)[C@:20](N1)([O-])OCC3c4ccccc4-c5c3cccc5)CCO.C[O+:11].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7921

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('27\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_N > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:10][C@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH+:10]=[C@@:20]([O-])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
7921

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('33\tpi\t32\t2; 31\tsigma\t30\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-C > π_C:C > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-])(OC[CH:13]2[c:12]3[cH:11][cH:10]ccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]2([cH:10]3[cH]cc([c:12][cH:11]3)-c4ccccc4[CH+:13]CO2)[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7921

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('36\tpi\t31\t2; 32\tsigma\t72\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-H > π_C:C > σ^*_C-O [H:13][c:12]1ccc[c:10]-2[c:11]1C(c3c2cccc3)CO[C@:20](N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])[O:21]N5C(=O)CCC5=O>>[H+:13].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]2([c:10]3-4[cH]cc[c:12][c:11]3C(CO2)c5c4cccc5)[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7921

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('45\tpi\t44\t2; 43\tsigma\t48\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_N-C > π_O=C > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21][N:12]5[C:13](=O)CC[C:11]5=[O:10]>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:10][C:11](=[N:12][O-:21])CC[C+:13]=O 10,11=10,20;12,13=11,12;20,21=21
7921

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('45\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=[O:10]>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O+:10]=C5CCC(=O)N5[O-:21] 10=20;20,21=21
7921

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('45\tpi\t44\t2; 46\tsigma\t47\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)[CH2:13][CH2:12][C:11]5=[O:10]>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:10][C:11](=[CH2:12])N(C(=O)[CH2+:13])[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7921

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t7\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-C [H:20][NH+:21]([C@H:22](C)[C:23](=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@@H:22]=[NH+:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.COc1ccc(cc1)COC(=O)[C@@H](CCO)N[C-:23]=O 10=20;20,21=21,22;22,23=23
7924

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '60\tsigma\t12\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](CO)[C@:22]([H:23])(C(=O)OCc1ccc(cc1)OC)NC(=O)[C@@H](C)[NH2+][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H-:23].[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@:22](=[CH:21]CO)C(=O)OCc1ccc(cc1)OC)[NH2+][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7924

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '15\tsigma\t17\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)[C:20](=O)[O:21]Cc1ccc(cc1)OC)[NH2+][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](CCO)[C:20](=O)[O:10]C(=O)[O-])[NH2+][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.COc1ccc(cc1)C[O-:21] 10=20;20,21=21
7924

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '65\tsigma\t18\t2; 19\tpi\t24\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][CH:21]([c:22]1[cH:23]cc(cc1)OC)OC(=O)[C@@H](CCO)NC(=O)[C@@H](C)[NH2+][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].[cH-:23]=cc(=cc=[c:22]=[CH:21]OC(=O)[C@@H](CCO)NC(=O)[C@@H](C)[NH2+][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O)OC 10=20;20,21=21,22;22,23=23
7924

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '71\tsigma\t26\t2; 25\tsigma\t22\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH2:21][O:22][c:23]1ccc(cc1)COC(=O)[C@@H](CCO)NC(=O)[C@@H](C)[NH2+][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1cc[c-:23]cc1)[NH2+][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.[CH2:21]=[O:22] 10=20;20,21=21,22;22,23=23
7924

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 27\tsigma\t29\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-O [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@:22]([O-])([O:23]CC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH+:21]=[C@@:22]([O-])ON2C(=O)CCC2=O.c1ccc2c(c1)-c3ccccc3C2C[O-:23] 10=20;20,21=21,22;22,23=23
7924

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '74\tsigma\t30\t2; 31\tsigma\t39\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH:22]1c2ccccc2-c3[c:23]1cccc3)O[C@@]([NH2+][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+][C@@]([O-])(O[CH:21]=[CH:22]c2ccccc2c3cccc[c-:23]3)ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7924

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '40\tpi\t39\t2; 31\tsigma\t76\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][C:22]1(c2ccccc2-c3[c:21]1[cH:20]ccc3)CO[C@@]([NH2+][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H-:23].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+][C@@]([O-])(OC[C:22]2=[c:21]c(-c3c2cccc3)c=cc=[cH:20][O:10]C(=O)[O-])ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7924

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '33\tsigma\t32\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_C-C C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+][C@@]([O-])(OCC2[c:21]3[cH:20]cccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+][C@@]([O-])(OCC2[c-:21]c(-c3c2cccc3)c=cc=[cH:20][O:10]C(=O)[O-])ON4C(=O)CCC4=O 10=20;20,21=21
7924

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '78\tsigma\t34\t2; 33\tsigma\t32\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1ccc-2[c:23]([cH:22]1)C(c3c2cccc3)CO[C@@]([NH2+][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].[cH:22]=[c:21]c=cc-1[c-:23]C(c2c1cccc2)CO[C@@]([NH2+][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc3ccc(cc3)OC)([O-])ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7924

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[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '47\tpi\t46\t2; 45\tsigma\t50\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > π^*_O=C > σ^*_N-C C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)O[N:22]5[C:23](=O)CC[C:21]5=[O:20].C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)O[N:22]=[C:21](CC[C-:23]=O)[O:20][O:10]C(=O)[O-] 10=20;20,21=21,22;22,23=23
7924

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[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '48\tsigma\t46\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_C-C C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)C[CH2:20][C:21]5=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON([C-:21]=O)C(=O)C[CH2:20][O:10]C(=O)[O-] 10=20;20,21=21
7924

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '53\tpi\t52\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > π^*_O=C C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.[C:21](=[O:20])([O-])[O-:10]>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.[C-:21]1([O:20][O:10]1)[O-] 10=20;20,21=21
7924

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '77\tsigma\t33\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1cccc-2c1C(c3c2cccc3)CO[C@@]([NH2+][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH2+][C@@]([O-])(OCC2c3ccccc3-c4c2[c-:21]ccc4)ON5C(=O)CCC5=O 10=20;20,21=21
7924

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t15\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H:10](CCO)[C:11](=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H][C@:10]([H:20])(CCO)NC(=O)[C@@H](C)[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.COc1ccc(cc1)CO[C+:11]=O.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7924

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('20\tpi\t21\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
π_C-C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc([cH:11][cH:10]1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:20][cH:10]=c(c=cc(=[cH+:11])OC)COC(=O)[C@@H](CCO)NC(=O)[C@@H](C)[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7924

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('27\tsigma\t44\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
σ_C-O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@:10]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:11]N5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:20][C@:10]([NH:21][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O+:11].C(=O)([O-])[O-] 10,11=10,20;20,21=21
7924

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('43\tpi\t38\t2; 37\tpi\t32\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
π_C:C > π_C-C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2[c:13]3cccc[c:12]3-[c:11]4c2ccc[cH:10]4)ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:20][cH:10]=cc=cc1[c:11]=[c:12]2cccc[c+:13]2C1CO[C@@]([NH:21][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc3ccc(cc3)OC)([O-])ON4C(=O)CCC4=O.C(=O)([O-])[O-] 10,11=10,20;12,13=11,12;20,21=21
7924

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('41\tsigma\t40\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
σ_C:C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2[cH:11][cH:10]cc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:20][cH:10]1ccc-2c([cH+:11]1)C(c3c2cccc3)CO[C@@]([NH:21][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])ON5C(=O)CCC5=O.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7924

---

[H:79][c:35]1[c:34]([c:33]([c:32]2[c:37]([c:36]1[H:80])-[c:38]3[c:43]([c:42]([c:41]([c:40]([c:39]3[C:31]2([H:76])[C:30]([H:74])([H:75])[O:29][C@@:27]([N+:1]([H:2])([H:55])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:59])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:65])([H:66])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:67])[H:68])[O:25][C:26]([H:71])([H:72])[H:73])[H:69])[H:70])[C:12]([H:60])([H:61])[C:13]([H:62])([H:63])[O:14][H:64])[C:6]([H:56])([H:57])[H:58])([O-:28])[O:44][N:45]5[C:50](=[O:51])[C:49]([C:48]([C:46]5=[O:47])([H:85])[H:86])([H:87])[H:88])[H:81])[H:82])[H:83])[H:84])[H:77])[H:78].[C:52](=[O:53])([O-:54])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('74\tsigma\t30\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH:11](C1c2ccccc2-c3c1cccc3)O[C@@]([NH+:21]([H:20])[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])ON5C(=O)CCC5=O.C(=O)([O-])[O-]>>[H:10][H:20].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C@@]([O-])(O[CH+:11]C2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7924

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t53\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_N-H [H:21][N:20]([C@H](CCO)C(=O)OCc1ccc(cc1)OC)C(=O)[C@@H](C)N[C@@]([O-:10])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O>>[H-:21].C[C@@H]1C(=O)[N:20]([O:10][C@](N1)(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O)[C@H](CCO)C(=O)OCc6ccc(cc6)OC 10=20;20,21=21
7927

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t12\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H](C(=O)N[C@H:20]([CH2:21]CO)C(=O)OCc1ccc(cc1)OC)N[C@@]([O-:10])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O>>C[C@@H]1C(=O)N[C@@H:20]([O:10][C@](N1)(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O)C(=O)OCc6ccc(cc6)OC.[CH2-:21]CO 10=20;20,21=21
7927

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t17\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O:21][CH2:20]c1ccc(cc1)OC)N[C@@]([O-:10])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-:21])N[C@@]([O:10][CH2:20]c1ccc(cc1)OC)(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
7927

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tpi\t19\t2; 20\tpi\t21\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C C[C@H](C(=O)N[C@H](CCO)C(=O)OC[c:21]1[cH:20]cc([cH:23][cH:22]1)OC)N[C@@]([O-:10])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O>>[cH-:23]=c(c=[cH:20][O:10][C@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)OC[c:21]=[cH:22])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O)OC 10=20;20,21=21,22;22,23=23
7927

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '61\tsigma\t20\t2; 21\tsigma\t22\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][c:23](ccc1COC(=O)[C@@H](CCO)NC(=O)[C@@H](C)N[C@@]([O-:10])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O)OC>>[H:20][O:10][C@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1c[cH][c-:23]([cH:22][c:21]1)OC)(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7927

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '29\tsigma\t28\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@]([O-:10])([O:21][CH2:20]C2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@]([O-:21])([O:10][CH2:20]C2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
7927

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '33\tpi\t32\t2; 31\tsigma\t30\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C:C > σ^*_C-C C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@]([O-:10])(OC[CH:23]2[c:22]3[cH:21][cH:20]ccc3-c4c2cccc4)ON5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@]2(OC[CH-:23]c3ccccc3-c4c[cH][cH:20]([cH:21][c:22]4)[O:10]2)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7927

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '72\tsigma\t32\t2; 31\tpi\t36\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C:C [H:20][c:21]1ccc[c:23]-2[c:22]1C(c3c2cccc3)CO[C@@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-:10])ON5C(=O)CCC5=O>>[H:20][O:10][C@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)(OCC2c3ccccc3-[c-:23]4[c:22]2[c:21]ccc4)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7927

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '73\tsigma\t33\t2; 32\tsigma\t31\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1ccc-2[c:23]([cH:22]1)C(c3c2cccc3)CO[C@@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-:10])ON5C(=O)CCC5=O>>[H:20][O:10][C@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)(OCC2[c-:23]c(-c3c2cccc3)c=c[c:21]=[cH:22])ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7927

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '71\tsigma\t30\t2; 38\tsigma\t37\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][C:21]1(c2ccccc2-[c:23]3[c:22]1cccc3)CO[C@@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-:10])ON5C(=O)CCC5=O>>[H:20][O:10][C@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)(OC[C:21]2=[c:22]3cccc[c-:23]3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7927

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '77\tsigma\t40\t2; 41\tsigma\t42\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c-2c(c1)C(c3c2cccc3)CO[C@@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-:10])ON5C(=O)CCC5=O>>[H:20][O:10][C@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)(OCC2c3ccccc3-[c]4c2c[c:21][cH:22][cH-:23]4)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7927

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '80\tsigma\t46\t2; 44\tsigma\t43\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][CH:21]1CC(=O)[N:23]([C:22]1=O)O[C@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc2ccc(cc2)OC)([O-:10])OCC3c4ccccc4-c5c3cccc5>>[H:20][O:10][C@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)(OCC2c3ccccc3-c4c2cccc4)O[N-:23]C(=O)C[CH:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
7927

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tsigma\t13\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C[C@H](C(=O)N[C@H](C[CH2:11][OH:10])C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](C[CH2+:11])C(=O)OCc1ccc(cc1)OC)N[C@:20]([OH:10])([O-])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7927

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('20\tsigma\t61\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][c:10]1cc(ccc1COC(=O)[C@@H](CCO)NC(=O)[C@@H](C)N[C@@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O)OC>>[H+:11].C[C@@H]1C(=O)N[C@@H](C(=O)OCc2ccc(c[c:10]2[C@@:20](N1)([O-])OCC3c4ccccc4-c5c3cccc5)OC)CCO.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7927

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('21\tpi\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc([cH:10][cH:11]1)OC)N[C@@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>[cH+:11]=c1ccc([cH:10][C@@:20](N[C@@H](C(=O)N[C@@H](C(=O)OC1)CCO)C)([O-])OCC2c3ccccc3-c4c2cccc4)OC.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7927

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('35\tsigma\t36\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-])(OCC2c3ccc[cH:10][c:11]3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]2([cH:10]cccc3[c+:11]-c4ccccc4C3CO2)[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7927

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('41\tsigma\t42\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-])(OCC2c3ccccc3-c4c2cc[cH:10][cH:11]4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]2([cH:10]3ccc4c([cH+:11]3)-c5ccccc5C4CO2)[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7927

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('45\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=[O:10]>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O+:10]=C5CCC(=O)N5[O-:21] 10=20;20,21=21
7927

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('59\tsigma\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](c1ccc(cc1)OC)OC(=O)[C@@H](CCO)NC(=O)[C@@H](C)N[C@@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>[H:10][C@@:20](N[C@H](C)C(=O)N[C@H](CCO)C(=O)O[CH+:11]c1ccc(cc1)OC)([O-])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7927

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('68\tsigma\t27\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_H-N > σ^*_C-O [H:10][N:11]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[C@@:20]([O-])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>[H:10][C@@:20]([N+:11][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7927

---

[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('69\tsigma\t29\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C1c2ccccc2-c3c1cccc3)O[C@@:20](N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC)([O-])[O:21]N5C(=O)CCC5=O>>[H:10][C@@:20](N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-])O[CH+:11]C2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7927

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t6\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-C [H:20][NH+:21]([C@H:22]([CH3:23])C(=O)N[C@H](CCO)C(=O)[O-])[C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].[CH3-:23].c1ccc2c(c1)-c3ccccc3C2CO[C@]([NH+:21]=[C@H:22]C(=O)N[C@H](CCO)C(=O)[O-])([O-])ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7930

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tpi\t7\t2; 4\tsigma\t6\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C [CH3:23][C@H:22]([C:21](=[O:20])N[C@H](CCO)C(=O)[O-])[NH2+][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[CH3-:23].c1ccc2c(c1)-c3ccccc3C2CO[C@]([NH2+][C@H:22]=[C:21](N[C@H](CCO)C(=O)[O-])[O:20][O:10]C(=O)[O-])([O-])ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7930

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t4\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C@H:21](C(=O)N[C@H](CCO)C(=O)[O-])[NH2+][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[CH3:20][O:10]C(=O)[O-].c1ccc2c(c1)-c3ccccc3C2CO[C@]([NH2+][C@H-:21]C(=O)N[C@H](CCO)C(=O)[O-])([O-])ON4C(=O)CCC4=O 10=20;20,21=21
7930

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tpi\t7\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > π^*_O=C > σ^*_N-C C[C@H]([C:21](=[O:20])[NH:22][C@H:23](CCO)C(=O)[O-])[NH2+][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>C[C@H]([C:21](=[NH:22])[O:20][O:10]C(=O)[O-])[NH2+][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(CO)[C@@H-:23]C(=O)[O-] 10=20;20,21=21,22;22,23=23
7930

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t10\t2; 12\tsigma\t13\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]([CH2:22][CH2:23]O)(C(=O)[O-])NC(=O)[C@@H](C)[NH2+][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@:21](=[CH2:22])C(=O)[O-])[NH2+][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[CH2-:23]O 10=20;20,21=21,22;22,23=23
7930

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tsigma\t13\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_O-C C[C@H](C(=O)N[C@H](C[CH2:21][OH:20])C(=O)[O-])[NH2+][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](C[CH2-:21])C(=O)[O-])[NH2+][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O:10][OH:20] 10=20;20,21=21
7930

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '58\tsigma\t22\t2; 23\tsigma\t24\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1([c:22]2[cH:23]cccc2-c3c1cccc3)CO[C@]([NH2+][C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-])ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].[cH-:23]=cc=cc-1[c:22]=[C:21](c2c1cccc2)CO[C@]([NH2+][C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-])ON3C(=O)CCC3=O 10=20;20,21=21,22;22,23=23
7930

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '61\tsigma\t26\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc2c(c1)-c3ccccc3C2CO[C@]([NH2+][C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-])ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH2+][C@]([O-])(OCC1c2ccccc2-c3c1cc[c-:21]c3)ON4C(=O)CCC4=O 10=20;20,21=21
7930

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH+:21]([C@H](C)[C:11](=O)[NH:10][C@H](CCO)C(=O)[O-])[C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-]>>[H:20][NH:10][C@H](CCO)C(=O)[O-].C[C@H]([C+:11]=O)[NH:21][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7930

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('12\tsigma\t10\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H:11]([CH2:10]CO)C(=O)[O-])[C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-]>>[H:20][CH2:10]CO.C[C@H](C(=O)N[C@H+:11]C(=O)[O-])[NH:21][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7930

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('18\tsigma\t20\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
σ_C-O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@:10]([O-])([O:11]CC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-]>>[H:20][C@@:10]([NH:21][C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-])ON1C(=O)CCC1=O.c1ccc2c(c1)-c3ccccc3C2C[O+:11].C(=O)([O-])[O-] 10,11=10,20;20,21=21
7930

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('23\tpi\t28\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
π_C:C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@]([O-])(OCC1[c:10]2cccc[c:11]2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-]>>[H:20][c:10]12cccc[c+:11]1-c3ccccc3C2CO[C@]([NH:21][C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-])ON4C(=O)CCC4=O.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7930

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tpi\t16\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C=O C[C@H](C(=O)N[C@H](CCO)[C:20](=[O:21])[O-])N[C@]([O-:10])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O>>C[C@@H]1C(=O)N[C@@H]([C:20]([O:10][C@@](N1)(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O)([O-:21])[O-])CCO 10=20;20,21=21
7933

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '33\tpi\t28\t2; 27\tsigma\t26\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@]([O-:10])(OCC1c2ccc[cH:23][c:22]2-[c:21]3c1ccc[cH:20]3)ON4C(=O)CCC4=O>>[cH-:23]=cc=cc1[c:22]=[c:21]c2ccc[cH:20][O:10][C@](OCC21)(N[C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])ON3C(=O)CCC3=O 10=20;20,21=21,22;22,23=23
7933

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '61\tsigma\t33\t2; 28\tsigma\t29\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]2[c:22]1-c3ccccc3C2CO[C@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-:10])ON4C(=O)CCC4=O>>[H:20][O:10][C@@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])(OCC1[c-:23]2[cH]cc[c:21][c:22]2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7933

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '59\tsigma\t31\t2; 32\tsigma\t33\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c-2c(c1)C(c3c2cccc3)CO[C@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-:10])ON4C(=O)CCC4=O>>[H:20][O:10][C@@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])(OCC1c2ccccc2-[c]3c1c[c:21][cH:22][cH-:23]3)ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7933

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '36\tpi\t35\t2; 34\tsigma\t39\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_N-C C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@]([O-:10])(OCC1c2ccccc2-c3c1cccc3)O[N:22]4[C:23](=O)CC[C:21]4=[O:20]>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@]1(O[N:22]=[C:21]([O:20][O:10]1)CC[C-:23]=O)OCC2c3ccccc3-c4c2cccc4 10=20;20,21=21,22;22,23=23
7933

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '47\tsigma\t13\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C[C@H](C(=O)[O-])NC(=O)[C@@H](C)N[C@]([O-:10])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O)O>>[H:20][O:10][C@@](N[C@H](C)C(=O)N[C@H](C[CH-:21]O)C(=O)[O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
7933

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '56\tsigma\t25\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc2c(c1)-c3ccccc3C2CO[C@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-:10])ON4C(=O)CCC4=O>>[H:20][O:10][C@@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])(OCC1c2ccccc2-c3c1cc[c-:21]c3)ON4C(=O)CCC4=O 10=20;20,21=21
7933

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_N-C > σ^*_C-O C[C@H](C(=O)[NH:10][C@H:11](CCO)C(=O)[O-])N[C@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@@H]1C(=O)[NH:10][C@:20](N1)([O-])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21].C(CO)[C@@H+:11]C(=O)[O-] 10,11=10,20;20,21=21
7933

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsigma\t47\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C[C@H](C(=O)[O-])NC(=O)[C@@H](C)N[C@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O)O>>[H+:11].C[C@@H]1C(=O)N[C@H](C[CH:10]([C@:20](N1)([O-])OCC2c3ccccc3-c4c2cccc4)O)C(=O)[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7933

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('15\tpi\t16\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
π_C=O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)[C:10](=[O:11])[O-])N[C@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@@H]1C(=O)N[C@@H]([C:10]([C@:20](N1)([O-])OCC2c3ccccc3-c4c2cccc4)([O-])[O+:11])CCO.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7933

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('27\tpi\t22\t2; 21\tsigma\t29\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-C > π_C:C > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20]([O-])(OC[CH:12]1[c:11]2cccc[c:10]2-c3[c:13]1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]1([c:10]2(cccc[c:11]2=[CH:12]CO1)c3cccc[c+:13]3)[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7933

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('27\tsigma\t26\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20]([O-])(OCC1c2ccc[cH:11][c:10]2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>[cH+:11]=cc=cc1[c:10]2-c3ccccc3C1CO[C@@:20]2(N[C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7933

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('53\tsigma\t21\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][C:11]1(c2ccccc2-c3c1cccc3)CO[C@:20](N[C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-])[O:21]N4C(=O)CCC4=O>>[H:10][C@:20](N[C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-])OC[C+:11]1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7933

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2; 1\tsigma\t18\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_N-C [H:20][C@@:21](C)(C(=O)N[C@H](CCO)C(=O)[O-])[NH2+:22][C@@:23]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@@:21](=[NH2+:22])C(=O)N[C@H](CCO)C(=O)[O-].c1ccc2c(c1)-c3ccccc3C2CO[C@@-:23]([O-])ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2; 7\tsigma\t9\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][C@@:21](C)([C:22](=O)[NH:23][C@H](CCO)C(=O)[O-])[NH2+][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@:21](=[C:22]=O)[NH2+][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(CO)[C@H](C(=O)[O-])[NH-:23] 10=20;20,21=21,22;22,23=23
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tpi\t7\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > π^*_O=C > σ^*_N-C C[C@H]([C:21](=[O:20])[NH:22][C@H:23](CCO)C(=O)[O-])[NH2+][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>C[C@H]([C:21](=[NH:22])[O:20][O:10]C(=O)[O-])[NH2+][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(CO)[C@@H-:23]C(=O)[O-] 10=20;20,21=21,22;22,23=23
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '51\tsigma\t12\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][CH:21](CO)[C@H:22](C(=O)[O-])[NH:23]C(=O)[C@@H](C)[NH2+][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)[NH-:23])[NH2+][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C([CH:21]=[C@H:22]C(=O)[O-])O 10=20;20,21=21,22;22,23=23
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21](CCO)(C(=O)[O-])NC(=O)[C@@H](C)[NH2+][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@-:21](CCO)C(=O)[O-])[NH2+][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t10\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_C-C C[C@H](C(=O)N[C@H:21]([CH2:20]CO)C(=O)[O-])[NH2+][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H-:21]C(=O)[O-])[NH2+][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C([CH2:20][O:10]C(=O)[O-])O 10=20;20,21=21
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_C-C C[C@H](C(=O)N[C@H]([CH2:20][CH2:21]O)C(=O)[O-])[NH2+][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H]([CH2:20][O:10]C(=O)[O-])C(=O)[O-])[NH2+][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[CH2-:21]O 10=20;20,21=21
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t14\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](C[CH2:20][OH:21])C(=O)[O-])[NH2+][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](C[CH2:20][O:10]C(=O)[O-])C(=O)[O-])[NH2+][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[OH-:21] 10=20;20,21=21
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '15\tsigma\t10\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_C-C C[C@H](C(=O)N[C@H:21](CCO)[C:20](=O)[O-])[NH2+][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H-:21]CCO)[NH2+][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[C:20](=O)([O-])[O:10]C(=O)[O-] 10=20;20,21=21
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '19\tsigma\t18\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_O-C C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH2+][C@@:21]([O-:20])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH2+][C@-:21](OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O:10][O-:20] 10=20;20,21=21
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '20\tsigma\t21\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_O-C C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH2+][C@@]([O-])([O:20][CH2:21]C1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH2+][C@]([O-])(ON1C(=O)CCC1=O)[O:20][O:10]C(=O)[O-].[CH2-:21]C1c2ccccc2-c3c1cccc3 10=20;20,21=21
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '28\tpi\t23\t2; 22\tsigma\t21\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > π^*_C:C > σ^*_C-C C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH2+][C@@]([O-])(O[CH2:23][CH:22]1[c:21]2cccc[c:20]2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH2+][C@@]([O-])(O[CH2-:23])ON1C(=O)CCC1=O.c1ccc-2c(c1)[CH:22]=[c:21]3[c:20]2(cccc3)[O:10]C(=O)[O-] 10=20;20,21=21,22;22,23=23
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '56\tsigma\t21\t2; 22\tsigma\t30\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH:22]1c2ccccc2-c3[c:23]1cccc3)O[C@@]([NH2+][C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-])ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH2+][C@@]([O-])(O[CH:21]=[CH:22]c1ccccc1c2cccc[c-:23]2)ON3C(=O)CCC3=O 10=20;20,21=21,22;22,23=23
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '23\tsigma\t22\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_C-C C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH2+][C@@]([O-])(OC[CH:21]1[c:20]2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH2+][C@@]([O-])(OC[CH-:21]c1ccccc1c2cccc[c:20]2[O:10]C(=O)[O-])ON3C(=O)CCC3=O 10=20;20,21=21
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '59\tsigma\t24\t2; 23\tsigma\t22\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc-2[c:22]1[CH:23](c3c2cccc3)CO[C@@]([NH2+][C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-])ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH2+][C@@]([O-])(OC[CH-:23]c1ccccc1c2ccc[c:21][c:22]2)ON3C(=O)CCC3=O 10=20;20,21=21,22;22,23=23
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '61\tsigma\t26\t2; 25\tpi\t24\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_H-C > π^*_C:C [H:20][c:21]1[cH:22][cH:23]c2c(c1)-c3ccccc3C2CO[C@@]([NH2+][C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-])ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH2+][C@@]([O-])(OCC1[c]2[cH-:23][cH:22][c:21]cc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '34\tpi\t29\t2; 28\tpi\t23\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > π^*_C-C > π^*_C:C C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH2+][C@@]([O-])(OCC1[c:23]2cccc[c:22]2-[c:21]3c1ccc[cH:20]3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH2+][C@@]([O-])(OCC1[c-:23]2cccc[c:22]2=[c:21]c1c=cc=[cH:20][O:10]C(=O)[O-])ON3C(=O)CCC3=O 10=20;20,21=21,22;22,23=23
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '62\tsigma\t27\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1cccc2c1-c3ccccc3C2CO[C@@]([NH2+][C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-])ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH2+][C@@]([O-])(OCC1c2ccccc2-c3c1ccc[c-:21]3)ON4C(=O)CCC4=O 10=20;20,21=21
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tpi\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
π_C=O > σ^*_H-N [H:20][NH+:21]([C@H](C)[C:10](=[O:11])N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-]>>[H:20][C:10]([C@@H](C)[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O)(N[C@H](CCO)C(=O)[O-])[O+:11].C(=O)([O-])[O-] 10,11=10,20;20,21=21
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('16\tpi\t15\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
π_O=C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)[C:11](=[O:10])[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-]>>[H:20][O:10][C+:11]([C@@H](CCO)NC(=O)[C@@H](C)[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O)[O-].C(=O)([O-])[O-] 10,11=10,20;20,21=21
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('23\tsigma\t24\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1[c:10]2[cH:11]cccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-]>>[H:20][c:10]1c(-c2ccccc2C1CO[C@@]([NH:21][C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-])ON3C(=O)CCC3=O)c=cc=[cH+:11].C(=O)([O-])[O-] 10,11=10,20;20,21=21
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('34\tpi\t29\t2; 28\tsigma\t27\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
σ_C-C > π_C-C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccc[cH:13][c:12]2-[c:11]3c1ccc[cH:10]3)ON4C(=O)CCC4=O.C(=O)([O-])[O-]>>[H:20][cH:10]=cc=cc1[c:11]=[c:12]c(C1CO[C@@]([NH:21][C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-])ON2C(=O)CCC2=O)c=cc=[cH+:13].C(=O)([O-])[O-] 10,11=10,20;12,13=11,12;20,21=21
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('38\tpi\t37\t2; 36\tsigma\t41\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
σ_N-C > π_O=C > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)O[N:12]4[C:13](=O)CC[C:11]4=[O:10].C(=O)([O-])[O-]>>[H:20][O:10][C:11](=[N:12]O[C@]([NH:21][C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-])OCC1c2ccccc2-c3c1cccc3)CC[C+:13]=O.C(=O)([O-])[O-] 10,11=10,20;12,13=11,12;20,21=21
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('37\tpi\t38\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
π_C=O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CC[C:10]4=[O:11].C(=O)([O-])[O-]>>[H:20][C:10]1(CCC(=O)N1O[C@]([NH:21][C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-])OCC2c3ccccc3-c4c2cccc4)[O+:11].C(=O)([O-])[O-] 10,11=10,20;20,21=21
7936

---

[H:61][c:26]1[c:25]([c:24]([c:23]2[c:28]([c:27]1[H:62])-[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[C:22]2([H:58])[C:21]([H:56])([H:57])[O:20][C@@:18]([N+:1]([H:2])([H:46])[C@@:4]([H:5])([C:7](=[O:8])[N:9]([H:50])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:51])([H:52])[C:13]([H:53])([H:54])[O:14][H:55])[C:6]([H:47])([H:48])[H:49])([O-:19])[O:35][N:36]4[C:41](=[O:42])[C:40]([C:39]([C:37]4=[O:38])([H:67])[H:68])([H:69])[H:70])[H:63])[H:64])[H:65])[H:66])[H:59])[H:60].[C:43](=[O:44])([O-:45])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('62\tsigma\t27\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(=O)([O-])[O-:10]>>[H:20][O:10]C(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][c:11]1cccc2c1-c3ccccc3C2CO[C@@]([NH+:21]([H:20])[C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-])ON4C(=O)CCC4=O.C(=O)([O-])[O-]>>[H:10][H:20].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:21][C@@]([O-])(OCC1c2ccccc2-c3c1ccc[c+:11]3)ON4C(=O)CCC4=O.C(=O)([O-])[O-] 10,11=10,20;20,21=21
7936

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t41\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@]([O-:10])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O>>[H-:21].c1ccc2c(c1)-c3ccccc3C2CO[C@]4(N[C@H]([CH2:20][O:10]4)C(=O)N[C@H](CCO)C(=O)[O-])ON5C(=O)CCC5=O 10=20;20,21=21
7939

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21](C)(C(=O)N[C@H](CCO)C(=O)[O-])N[C@@]([O-:10])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O>>[H:20][O:10][C@](N[C@-:21](C)C(=O)N[C@H](CCO)C(=O)[O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
7939

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '44\tsigma\t9\t2; 10\tsigma\t15\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-N > σ^*_C-C [H:20][N:21]([C@H:22](CCO)[C:23](=O)[O-])C(=O)[C@@H](C)N[C@@]([O-:10])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O>>[H:20][O:10][C@](N[C@H](C)C(=O)[N:21]=[C@H:22]CCO)(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[C-:23](=O)[O-] 10=20;20,21=21,22;22,23=23
7939

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t17\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)[C:20](=O)[O-:21])N[C@@]([O-:10])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O>>C[C@@H]1C(=O)N[C@@H]([C:20](=O)[O:10][C@](N1)(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O)CCO.[O-2:21] 10=20;20,21=21
7939

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t5\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_N-C C[C@H:21](C(=O)N[C@H](CCO)C(=O)[O-])[NH:20][C@@]([O-:10])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O>>C[C@@H-:21]C(=O)N[C@H](CCO)C(=O)[O-].c1ccc2c(c1)-c3ccccc3C2CO[C@]4([NH:20][O:10]4)ON5C(=O)CCC5=O 10=20;20,21=21
7939

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tsigma\t20\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-C C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@]([O-:10])([O:20][CH2:21]C1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@]1([O:20][O:10]1)ON2C(=O)CCC2=O.[CH2-:21]C1c2ccccc2-c3c1cccc3 10=20;20,21=21
7939

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '21\tsigma\t29\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@]([O-:10])(OC[CH:20]1c2ccccc2-c3[c:21]1cccc3)ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@]1(OC[CH:20]([O:10]1)c2ccccc2c3cccc[c-:21]3)ON4C(=O)CCC4=O 10=20;20,21=21
7939

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '27\tpi\t22\t2; 21\tsigma\t29\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C:C > σ^*_C-C C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@]([O-:10])(OC[CH:22]1[c:21]2cccc[c:20]2-c3[c:23]1cccc3)ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@]1(OC[CH:22]=[c:21]2cccc[c:20]2([O:10]1)c3cccc[c-:23]3)ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7939

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tpi\t27\t2; 26\tpi\t25\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C:C > π^*_C:C C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@]([O-:10])(OCC1[c:20]2cc[cH:23][cH:22][c:21]2-c3c1cccc3)ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@]1(OCC2c3ccccc3-[c:21]4[c:20]2(cc[cH-:23][cH:22]4)[O:10]1)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7939

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '27\tsigma\t28\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@]([O-:10])(OCC1c2cccc[c:20]2-[c:21]3c1cccc3)ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@]1(OCC(c2cccc[c:20]2[O:10]1)c3cccc[c-:21]3)ON4C(=O)CCC4=O 10=20;20,21=21
7939

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '32\tsigma\t33\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@]([O-:10])(OCC1c2ccccc2-c3c1cc[cH:20][cH:21]3)ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@]1(OCC2c3ccccc3-c4c2cc[cH:20]([cH-:21]4)[O:10]1)ON5C(=O)CCC5=O 10=20;20,21=21
7939

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '33\tsigma\t32\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@]([O-:10])(OCC1c2ccccc2-c3c1cc[cH:21][cH:20]3)ON4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@]1(OCC2c3cc[cH-:21][cH:20](c3-c4c2cccc4)[O:10]1)ON5C(=O)CCC5=O 10=20;20,21=21
7939

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '37\tsigma\t38\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@]([O-:10])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)[CH2:21][CH2:20]C4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@]1([O:10][CH2:20]C(=O)N(O1)C(=O)[CH2-:21])OCC2c3ccccc3-c4c2cccc4 10=20;20,21=21
7939

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '53\tsigma\t21\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21]1(c2ccccc2-c3c1cccc3)CO[C@@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-:10])ON4C(=O)CCC4=O>>[H:20][O:10][C@](N[C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])(OC[C-:21]1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21
7939

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][C@@:11](CCO)(C(=O)[O-])NC(=O)[C@@H](C)N[C@@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>[H:10][C@@:20](N[C@H](C)C(=O)N[C@+:11](CCO)C(=O)[O-])([O-])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7939

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=[O:10])[O-])N[C@@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@@H]1C(=O)N[C@@H](C(=[O+:10][C@@:20](N1)([O-])OCC2c3ccccc3-c4c2cccc4)[O-])CCO.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
7939

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('30\tpi\t29\t2; 21\tsigma\t22\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-])(OC[CH:12]1[c:13]2ccccc2-c3[c:11]1[cH:10]ccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20]1([cH:10]cccc([c:11]=[CH:12]CO1)c2cccc[c+:13]2)[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7939

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('29\tpi\t30\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-])(OCC1c2ccccc2-c3[c:10]1[cH:11]ccc3)[O:21]N4C(=O)CCC4=O>>[cH+:11]=cc=cc-1[c:10]2C(CO[C@:20]2(N[C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[O-])c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7939

---

[H:56][c:25]1[c:24]([c:23]([c:22]2[c:27]([c:26]1[H:57])-[c:28]3[c:33]([c:32]([c:31]([c:30]([c:29]3[C:21]2([H:53])[C:20]([H:51])([H:52])[O:19][C@@:1]([N:18]([H:50])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:44])[C@@:10]([H:11])([C:15](=[O:16])[O-:17])[C:12]([H:45])([H:46])[C:13]([H:47])([H:48])[O:14][H:49])[C:4]([H:41])([H:42])[H:43])([O-:2])[O:3][N:34]4[C:39](=[O:40])[C:38]([C:37]([C:35]4=[O:36])([H:62])[H:63])([H:64])[H:65])[H:58])[H:59])[H:60])[H:61])[H:54])[H:55]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('57\tsigma\t26\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][c:11]1cccc2c1-c3ccccc3C2CO[C@@:20](N[C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-])[O:21]N4C(=O)CCC4=O>>[H:10][C@@:20](N[C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])([O-])OCC1c2ccccc2-c3c1ccc[c+:11]3.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7939

---

[H:35][c:6]1[c:7]([c:8]([c:9]2[c:10]([c:11]1[H:38])-[c:12]3[c:13]([c:14]([c:15]([c:16]([c:17]3[C:18]2([H:43])[C:19]([H:44])([H:45])[O:20][C:1](=[O:2])[O:21][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:46])[H:47])([H:48])[H:49])[H:42])[H:41])[H:40])[H:39])[H:37])[H:36].[H:30][C:3]([H:31])([H:32])[C:4]([H:33])([H:34])[O-:5].[Na+:29]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > π^*_C=O CC[O-:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.[Na+]>>CC[O:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[Na+] 10=20;20,21=21
n_O > σ^*_C-C CC[O-:10].[cH:20]1[cH:21]cc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O.[Na+]>>[cH-:21]=cc1c(-c2ccccc2C1COC(=O)ON3C(=O)CCC3=O)c=[cH:20][O:10]CC.[Na+] 10=20;20,21=21
7942

---

[H:35][c:6]1[c:7]([c:8]([c:9]2[c:10]([c:11]1[H:38])-[c:12]3[c:13]([c:14]([c:15]([c:16]([c:17]3[C:18]2([H:43])[C:19]([H:44])([H:45])[O:20][C:1](=[O:2])[O:21][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:46])[H:47])([H:48])[H:49])[H:42])[H:41])[H:40])[H:39])[H:37])[H:36].[H:30][C:3]([H:31])([H:32])[C:4]([H:33])([H:34])[O-:5].[Na+:29]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '35\tsigma\t6\t2; 11\tsigma\t10\t2')
n_O > π^*_C=O CC[O-:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.[Na+]>>CC[O:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1ccc2[c:23]([cH:22]1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O.CC[O-:10].[Na+]>>[H:20][O:10]CC.[cH:22]=[c:21]c=cc1[c-:23]-c2ccccc2C1COC(=O)ON3C(=O)CCC3=O.[Na+] 10=20;20,21=21,22;22,23=23
7942

---

[H:35][c:6]1[c:7]([c:8]([c:9]2[c:10]([c:11]1[H:38])-[c:12]3[c:13]([c:14]([c:15]([c:16]([c:17]3[C:18]2([H:43])[C:19]([H:44])([H:45])[O:20][C:1](=[O:2])[O:21][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:46])[H:47])([H:48])[H:49])[H:42])[H:41])[H:40])[H:39])[H:37])[H:36].[H:30][C:3]([H:31])([H:32])[C:4]([H:33])([H:34])[O-:5].[Na+:29]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '24\tpi\t23\t2; 22\tsigma\t27\t2')
n_O > π^*_C=O CC[O-:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.[Na+]>>CC[O:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[Na+] 10=20;20,21=21
n_O > π^*_O=C > σ^*_N-C CC[O-:10].c1ccc2c(c1)-c3ccccc3C2COC(=O)O[N:22]4[C:23](=O)CC[C:21]4=[O:20].[Na+]>>CC[O:10][O:20][C:21](=[N:22]OC(=O)OCC1c2ccccc2-c3c1cccc3)CC[C-:23]=O.[Na+] 10=20;20,21=21,22;22,23=23
7942

---

[H:35][c:6]1[c:7]([c:8]([c:9]2[c:10]([c:11]1[H:38])-[c:12]3[c:13]([c:14]([c:15]([c:16]([c:17]3[C:18]2([H:43])[C:19]([H:44])([H:45])[O:20][C:1](=[O:2])[O:21][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:46])[H:47])([H:48])[H:49])[H:42])[H:41])[H:40])[H:39])[H:37])[H:36].[H:30][C:3]([H:31])([H:32])[C:4]([H:33])([H:34])[O-:5].[Na+:29]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t22\t2')
n_O > π^*_C=O CC[O-:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.[Na+]>>CC[O:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[Na+] 10=20;20,21=21
n_O > σ^*_C-N CC[O-:10].c1ccc2c(c1)-c3ccccc3C2COC(=O)O[N:21]4C(=O)CC[C:20]4=O.[Na+]>>CC[O:10][C:20](=O)CCC(=O)[N-:21]OC(=O)OCC1c2ccccc2-c3c1cccc3.[Na+] 10=20;20,21=21
7942

---

[H:35][c:6]1[c:7]([c:8]([c:9]2[c:10]([c:11]1[H:38])-[c:12]3[c:13]([c:14]([c:15]([c:16]([c:17]3[C:18]2([H:43])[C:19]([H:44])([H:45])[O:20][C:1](=[O:2])[O:21][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:46])[H:47])([H:48])[H:49])[H:42])[H:41])[H:40])[H:39])[H:37])[H:36].[H:30][C:3]([H:31])([H:32])[C:4]([H:33])([H:34])[O-:5].[Na+:29]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.[Na+]>>CC[O:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[Na+] 10=20;20,21=21
σ_O-C > π^*_C=O C[CH2:11][O-:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.[Na+]>>C[CH2+:11].c1ccc2c(c1)-c3ccccc3C2CO[C:20]([O-:21])([O-:10])ON4C(=O)CCC4=O.[Na+] 10,11=10,20;20,21=21
7942

---

[H:35][c:6]1[c:7]([c:8]([c:9]2[c:10]([c:11]1[H:38])-[c:12]3[c:13]([c:14]([c:15]([c:16]([c:17]3[C:18]2([H:43])[C:19]([H:44])([H:45])[O:20][C:1](=[O:2])[O:21][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:46])[H:47])([H:48])[H:49])[H:42])[H:41])[H:40])[H:39])[H:37])[H:36].[H:30][C:3]([H:31])([H:32])[C:4]([H:33])([H:34])[O-:5].[Na+:29]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('18\tsigma\t43\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.[Na+]>>CC[O:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[Na+] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][C:10]1(c2ccccc2-c3c1cccc3)CO[C:20](=[O:21])ON4C(=O)CCC4=O.CC[O-].[Na+]>>[H+:11].CC[O-].c1ccc2c(c1)-c3ccccc3[C:10]24CO[C:20]4([O-:21])ON5C(=O)CCC5=O.[Na+] 10,11=10,20;20,21=21
7942

---

[H:35][c:6]1[c:7]([c:8]([c:9]2[c:10]([c:11]1[H:38])-[c:12]3[c:13]([c:14]([c:15]([c:16]([c:17]3[C:18]2([H:43])[C:19]([H:44])([H:45])[O:20][C:1](=[O:2])[O:21][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:46])[H:47])([H:48])[H:49])[H:42])[H:41])[H:40])[H:39])[H:37])[H:36].[H:30][C:3]([H:31])([H:32])[C:4]([H:33])([H:34])[O-:5].[Na+:29]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('23\tpi\t24\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[O-:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.[Na+]>>CC[O:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[Na+] 10=20;20,21=21
π_C=O > π^*_C=O CC[O-].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CC[C:10]4=[O:11].[Na+]>>CC[O-].c1ccc2c(c1)-c3ccccc3C2CO[C:20]4([C:10]5(CCC(=O)N5O4)[O+:11])[O-:21].[Na+] 10,11=10,20;20,21=21
7942

---

[H:39][c:13]1[c:12]([c:11]([c:10]2[c:15]([c:14]1[H:40])-[c:16]3[c:21]([c:20]([c:19]([c:18]([c:17]3[C:9]2([H:36])[C:8]([H:34])([H:35])[O:7][C@@:1]([O-:2])([O:6][C:5]([H:32])([H:33])[C:4]([H:29])([H:30])[H:31])[O:3][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:45])[H:46])([H:47])[H:48])[H:41])[H:42])[H:43])[H:44])[H:37])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t7\t2')
n_O > σ^*_C-O CCO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CCO[C@:20]([O-:10])([O:21]CC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O>>CCO[C@:20](=[O:10])ON1C(=O)CCC1=O.c1ccc2c(c1)-c3ccccc3C2C[O-:21] 10=20;20,21=21
7945

---

[H:39][c:13]1[c:12]([c:11]([c:10]2[c:15]([c:14]1[H:40])-[c:16]3[c:21]([c:20]([c:19]([c:18]([c:17]3[C:9]2([H:36])[C:8]([H:34])([H:35])[O:7][C@@:1]([O-:2])([O:6][C:5]([H:32])([H:33])[C:4]([H:29])([H:30])[H:31])[O:3][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:45])[H:46])([H:47])[H:48])[H:41])[H:42])[H:43])[H:44])[H:37])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '37\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_C-O CCO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc-2[c:22]1[CH:23](c3c2cccc3)CO[C@@]([O-:10])(OCC)ON4C(=O)CCC4=O>>[H:20][O:10][C@@](OCC)(OC[CH-:23]c1ccccc1c2ccc[c:21][c:22]2)ON3C(=O)CCC3=O 10=20;20,21=21,22;22,23=23
7945

---

[H:39][c:13]1[c:12]([c:11]([c:10]2[c:15]([c:14]1[H:40])-[c:16]3[c:21]([c:20]([c:19]([c:18]([c:17]3[C:9]2([H:36])[C:8]([H:34])([H:35])[O:7][C@@:1]([O-:2])([O:6][C:5]([H:32])([H:33])[C:4]([H:29])([H:30])[H:31])[O:3][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:45])[H:46])([H:47])[H:48])[H:41])[H:42])[H:43])[H:44])[H:37])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '21\tpi\t16\t2; 15\tsigma\t14\t2')
n_O > σ^*_C-O CCO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C CCO[C@]([O-:10])(OCC1c2ccc[cH:23][c:22]2-[c:21]3c1ccc[cH:20]3)ON4C(=O)CCC4=O>>[cH-:23]=cc=cc1[c:22]=[c:21]c2ccc[cH:20][O:10][C@](OCC21)(OCC)ON3C(=O)CCC3=O 10=20;20,21=21,22;22,23=23
7945

---

[H:39][c:13]1[c:12]([c:11]([c:10]2[c:15]([c:14]1[H:40])-[c:16]3[c:21]([c:20]([c:19]([c:18]([c:17]3[C:9]2([H:36])[C:8]([H:34])([H:35])[O:7][C@@:1]([O-:2])([O:6][C:5]([H:32])([H:33])[C:4]([H:29])([H:30])[H:31])[O:3][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:45])[H:46])([H:47])[H:48])[H:41])[H:42])[H:43])[H:44])[H:37])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t22\t2')
n_O > σ^*_C-O CCO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-N CCO[C@]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:20][N:21]4C(=O)CCC4=O>>CCO[C@]1([O:10][O:20]1)OCC2c3ccccc3-c4c2cccc4.C1CC(=O)[N-:21]C1=O 10=20;20,21=21
7945

---

[H:39][c:13]1[c:12]([c:11]([c:10]2[c:15]([c:14]1[H:40])-[c:16]3[c:21]([c:20]([c:19]([c:18]([c:17]3[C:9]2([H:36])[C:8]([H:34])([H:35])[O:7][C@@:1]([O-:2])([O:6][C:5]([H:32])([H:33])[C:4]([H:29])([H:30])[H:31])[O:3][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:45])[H:46])([H:47])[H:48])[H:41])[H:42])[H:43])[H:44])[H:37])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tpi\t23\t2; 25\tsigma\t26\t2')
n_O > σ^*_C-O CCO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO[C@]([O-:10])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)[CH2:23][CH2:22][C:21]4=[O:20]>>CCO[C@@]1(ON([C:21](=[CH2:22])[O:20][O:10]1)C(=O)[CH2-:23])OCC2c3ccccc3-c4c2cccc4 10=20;20,21=21,22;22,23=23
7945

---

[H:39][c:13]1[c:12]([c:11]([c:10]2[c:15]([c:14]1[H:40])-[c:16]3[c:21]([c:20]([c:19]([c:18]([c:17]3[C:9]2([H:36])[C:8]([H:34])([H:35])[O:7][C@@:1]([O-:2])([O:6][C:5]([H:32])([H:33])[C:4]([H:29])([H:30])[H:31])[O:3][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:45])[H:46])([H:47])[H:48])[H:41])[H:42])[H:43])[H:44])[H:37])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CCO[C@:20]([O-])([O:10]CC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@:20](=[O+:10]CC1c2ccccc2-c3c1cccc3)[O-].C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
7945

---

[H:39][c:13]1[c:12]([c:11]([c:10]2[c:15]([c:14]1[H:40])-[c:16]3[c:21]([c:20]([c:19]([c:18]([c:17]3[C:9]2([H:36])[C:8]([H:34])([H:35])[O:7][C@@:1]([O-:2])([O:6][C:5]([H:32])([H:33])[C:4]([H:29])([H:30])[H:31])[O:3][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:45])[H:46])([H:47])[H:48])[H:41])[H:42])[H:43])[H:44])[H:37])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tpi\t15\t2; 16\tsigma\t17\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C:C > π_C:C > σ^*_C-O CCO[C@:20]([O-])(OCC1[c:10]2cccc[c:11]2-[c:12]3[c:13]1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@@:20]1([c:10]23cccc[c:11]2=[c:12]4cccc[c+:13]4C3CO1)[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7945

---

[H:39][c:13]1[c:12]([c:11]([c:10]2[c:15]([c:14]1[H:40])-[c:16]3[c:21]([c:20]([c:19]([c:18]([c:17]3[C:9]2([H:36])[C:8]([H:34])([H:35])[O:7][C@@:1]([O-:2])([O:6][C:5]([H:32])([H:33])[C:4]([H:29])([H:30])[H:31])[O:3][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:45])[H:46])([H:47])[H:48])[H:41])[H:42])[H:43])[H:44])[H:37])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('25\tsigma\t23\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CCO[C@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)C[CH2:10][C:11]4=O>>CCO[C@@:20]([CH2:10]CC(=O)N([C+:11]=O)[O-:21])([O-])OCC1c2ccccc2-c3c1cccc3 10,11=10,20;20,21=21
7945

---

[H:39][c:13]1[c:12]([c:11]([c:10]2[c:15]([c:14]1[H:40])-[c:16]3[c:21]([c:20]([c:19]([c:18]([c:17]3[C:9]2([H:36])[C:8]([H:34])([H:35])[O:7][C@@:1]([O-:2])([O:6][C:5]([H:32])([H:33])[C:4]([H:29])([H:30])[H:31])[O:3][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:45])[H:46])([H:47])[H:48])[H:41])[H:42])[H:43])[H:44])[H:37])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('24\tpi\t23\t2; 25\tsigma\t26\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_C-O CCO[C@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)[CH2:13][CH2:12][C:11]4=[O:10]>>CCO[C@@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:10][C:11](=[CH2:12])N(C(=O)[CH2+:13])[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7945

---

[H:39][c:13]1[c:12]([c:11]([c:10]2[c:15]([c:14]1[H:40])-[c:16]3[c:21]([c:20]([c:19]([c:18]([c:17]3[C:9]2([H:36])[C:8]([H:34])([H:35])[O:7][C@:1]([O-:2])([O:6][C:5]([H:32])([H:33])[C:4]([H:29])([H:30])[H:31])[O:3][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:45])[H:46])([H:47])[H:48])[H:41])[H:42])[H:43])[H:44])[H:37])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tpi\t10\t2; 11\tsigma\t37\t2')
n_O > σ^*_C-O CCO[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C:C > σ^*_C-H [H:23][c:22]1ccc[c:20]-2[c:21]1C(c3c2cccc3)CO[C@]([O-:10])(OCC)ON4C(=O)CCC4=O>>[H-:23].CCO[C@@]1(OCC2c3ccccc3-[c:20]4([c:21]2[c:22]ccc4)[O:10]1)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23
7948

---

[H:39][c:13]1[c:12]([c:11]([c:10]2[c:15]([c:14]1[H:40])-[c:16]3[c:21]([c:20]([c:19]([c:18]([c:17]3[C:9]2([H:36])[C:8]([H:34])([H:35])[O:7][C@:1]([O-:2])([O:6][C:5]([H:32])([H:33])[C:4]([H:29])([H:30])[H:31])[O:3][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:45])[H:46])([H:47])[H:48])[H:41])[H:42])[H:43])[H:44])[H:37])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t16\t2')
n_O > σ^*_C-O CCO[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@]([O-:10])(OCC1c2cccc[c:20]2-[c:21]3c1cccc3)ON4C(=O)CCC4=O>>CCO[C@@]1(OCC(c2cccc[c:20]2[O:10]1)c3cccc[c-:21]3)ON4C(=O)CCC4=O 10=20;20,21=21
7948

---

[H:39][c:13]1[c:12]([c:11]([c:10]2[c:15]([c:14]1[H:40])-[c:16]3[c:21]([c:20]([c:19]([c:18]([c:17]3[C:9]2([H:36])[C:8]([H:34])([H:35])[O:7][C@:1]([O-:2])([O:6][C:5]([H:32])([H:33])[C:4]([H:29])([H:30])[H:31])[O:3][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:45])[H:46])([H:47])[H:48])[H:41])[H:42])[H:43])[H:44])[H:37])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '25\tsigma\t23\t2')
n_O > σ^*_C-O CCO[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@]([O-:10])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)C[CH2:20][C:21]4=O>>CCO[C@@]1([O:10][CH2:20]CC(=O)N(O1)[C-:21]=O)OCC2c3ccccc3-c4c2cccc4 10=20;20,21=21
7948

---

[H:39][c:13]1[c:12]([c:11]([c:10]2[c:15]([c:14]1[H:40])-[c:16]3[c:21]([c:20]([c:19]([c:18]([c:17]3[C:9]2([H:36])[C:8]([H:34])([H:35])[O:7][C@:1]([O-:2])([O:6][C:5]([H:32])([H:33])[C:4]([H:29])([H:30])[H:31])[O:3][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:45])[H:46])([H:47])[H:48])[H:41])[H:42])[H:43])[H:44])[H:37])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C[CH2:10][O:11][C@@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[CH2:10][C@:20]([O-])([O+:11])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7948

---

[H:39][c:13]1[c:12]([c:11]([c:10]2[c:15]([c:14]1[H:40])-[c:16]3[c:21]([c:20]([c:19]([c:18]([c:17]3[C:9]2([H:36])[C:8]([H:34])([H:35])[O:7][C@:1]([O-:2])([O:6][C:5]([H:32])([H:33])[C:4]([H:29])([H:30])[H:31])[O:3][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:45])[H:46])([H:47])[H:48])[H:41])[H:42])[H:43])[H:44])[H:37])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C[CH2:11][O:10][C@@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C[CH2+:11].c1ccc2c(c1)-c3ccccc3C2CO[C@:20](=[O:10])[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7948

---

[H:39][c:13]1[c:12]([c:11]([c:10]2[c:15]([c:14]1[H:40])-[c:16]3[c:21]([c:20]([c:19]([c:18]([c:17]3[C:9]2([H:36])[C:8]([H:34])([H:35])[O:7][C@:1]([O-:2])([O:6][C:5]([H:32])([H:33])[C:4]([H:29])([H:30])[H:31])[O:3][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:45])[H:46])([H:47])[H:48])[H:41])[H:42])[H:43])[H:44])[H:37])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tpi\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
π_C:C > σ^*_C-O CCO[C@@:20]([O-])(OCC1c2[cH:11][cH:10]ccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@:20]1([cH:10]2ccc-3c([cH+:11]2)C(CO1)c4c3cccc4)[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7948

---

[H:39][c:13]1[c:12]([c:11]([c:10]2[c:15]([c:14]1[H:40])-[c:16]3[c:21]([c:20]([c:19]([c:18]([c:17]3[C:9]2([H:36])[C:8]([H:34])([H:35])[O:7][C@:1]([O-:2])([O:6][C:5]([H:32])([H:33])[C:4]([H:29])([H:30])[H:31])[O:3][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:45])[H:46])([H:47])[H:48])[H:41])[H:42])[H:43])[H:44])[H:37])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tpi\t14\t2; 15\tpi\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
π_C:C > π_C:C > σ^*_C-O CCO[C@@:20]([O-])(OCC1[c:13]2cc[cH:10][cH:11][c:12]2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@:20]1([cH:10]2cc[c+:13]3[c:12]([cH:11]2)-c4ccccc4C3CO1)[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7948

---

[H:39][c:13]1[c:12]([c:11]([c:10]2[c:15]([c:14]1[H:40])-[c:16]3[c:21]([c:20]([c:19]([c:18]([c:17]3[C:9]2([H:36])[C:8]([H:34])([H:35])[O:7][C@:1]([O-:2])([O:6][C:5]([H:32])([H:33])[C:4]([H:29])([H:30])[H:31])[O:3][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:45])[H:46])([H:47])[H:48])[H:41])[H:42])[H:43])[H:44])[H:37])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('18\tsigma\t19\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O CCO[C@@:20]([O-])(OCC1c2ccccc2-c3c1[cH:10][cH:11]cc3)[O:21]N4C(=O)CCC4=O>>CCO[C@:20]1([cH:10]2[cH+:11]ccc-3c2C(CO1)c4c3cccc4)[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7948

---

[H:39][c:13]1[c:12]([c:11]([c:10]2[c:15]([c:14]1[H:40])-[c:16]3[c:21]([c:20]([c:19]([c:18]([c:17]3[C:9]2([H:36])[C:8]([H:34])([H:35])[O:7][C@:1]([O-:2])([O:6][C:5]([H:32])([H:33])[C:4]([H:29])([H:30])[H:31])[O:3][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:45])[H:46])([H:47])[H:48])[H:41])[H:42])[H:43])[H:44])[H:37])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('20\tsigma\t21\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O CCO[C@@:20]([O-])(OCC1c2ccccc2-c3c1cc[cH:10][cH:11]3)[O:21]N4C(=O)CCC4=O>>CCO[C@:20]1([cH:10]2ccc3c([cH+:11]2)-c4ccccc4C3CO1)[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7948

---

[H:10039][c:10013]1[c:10012]([c:10011]([c:10010]2[c:10015]([c:10014]1[H:10040])-[c:10016]3[c:10021]([c:10020]([c:10019]([c:10018]([c:10017]3[C:10009]2([H:10036])[C:10008]([H:10034])([H:10035])[O:10007][C@:10001]([O-:10002])([O:10006][C:10005]([H:10032])([H:10033])[C:10004]([H:10029])([H:10030])[H:10031])[O:10003][N:10022]4[C:10027](=[O:10028])[C:10026]([C:10025]([C:10023]4=[O:10024])([H:10045])[H:10046])([H:10047])[H:10048])[H:10041])[H:10042])[H:10043])[H:10044])[H:10037])[H:10038].[H:39][c:13]1[c:12]([c:11]([c:10]2[c:15]([c:14]1[H:40])-[c:16]3[c:21]([c:20]([c:19]([c:18]([c:17]3[C:9]2([H:36])[C:8]([H:34])([H:35])[O:7][C@:1]([O-:2])([O:6][C:5]([H:32])([H:33])[C:4]([H:29])([H:30])[H:31])[O:3][N:22]4[C:27](=[O:28])[C:26]([C:25]([C:23]4=[O:24])([H:45])[H:46])([H:47])[H:48])[H:41])[H:42])[H:43])[H:44])[H:37])[H:38]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.CCO[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.CCO[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CCO[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:10]N4C(=O)CCC4=O.CCO[C@@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>CCO[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)[O+:10]([C@:20]([O-])(OCC)OCC4c5ccccc5-c6c4cccc6)N7C(=O)CCC7=O.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
7950

---

[H:39][c:8]1[c:9]([c:10]([c:11]2[c:12]([c:13]1[H:42])-[c:14]3[c:15]([c:16]([c:17]([c:18]([c:19]3[C:20]2([H:47])[C:21]([H:48])([H:49])[O:22][C:1](=[O:2])[O:23][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:50])[H:51])([H:52])[H:53])[H:46])[H:45])[H:44])[H:43])[H:41])[H:40].[H:35]/[C:4](=[C:6](/[H:36])\[C:7]([H:37])([H:38])[O-:5])/[C:3]([H:32])([H:33])[H:34].[Na+:31]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tpi\t9\t2')
n_O > π^*_C=O C/C=C/C[O-:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.[Na+]>>C/C=C/C[O:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[Na+] 10=20;20,21=21
n_O > π^*_C:C C/C=C/C[O-:10].c1[cH:21][cH:20]c2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O.[Na+]>>C/C=C/C[O:10][cH:20]1[cH-:21]ccc-2c1C(c3c2cccc3)COC(=O)ON4C(=O)CCC4=O.[Na+] 10=20;20,21=21
7951

---

[H:39][c:8]1[c:9]([c:10]([c:11]2[c:12]([c:13]1[H:42])-[c:14]3[c:15]([c:16]([c:17]([c:18]([c:19]3[C:20]2([H:47])[C:21]([H:48])([H:49])[O:22][C:1](=[O:2])[O:23][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:50])[H:51])([H:52])[H:53])[H:46])[H:45])[H:44])[H:43])[H:41])[H:40].[H:35]/[C:4](=[C:6](/[H:36])\[C:7]([H:37])([H:38])[O-:5])/[C:3]([H:32])([H:33])[H:34].[Na+:31]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '47\tsigma\t20\t2; 11\tsigma\t10\t2')
n_O > π^*_C=O C/C=C/C[O-:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.[Na+]>>C/C=C/C[O:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1([c:22]2[cH:23]cccc2-c3c1cccc3)COC(=O)ON4C(=O)CCC4=O.C/C=C/C[O-:10].[Na+]>>[H:20][O:10]C/C=C/C.[cH-:23]=cc=cc-1[c:22]=[C:21](c2c1cccc2)COC(=O)ON3C(=O)CCC3=O.[Na+] 10=20;20,21=21,22;22,23=23
7951

---

[H:39][c:8]1[c:9]([c:10]([c:11]2[c:12]([c:13]1[H:42])-[c:14]3[c:15]([c:16]([c:17]([c:18]([c:19]3[C:20]2([H:47])[C:21]([H:48])([H:49])[O:22][C:1](=[O:2])[O:23][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:50])[H:51])([H:52])[H:53])[H:46])[H:45])[H:44])[H:43])[H:41])[H:40].[H:35]/[C:4](=[C:6](/[H:36])\[C:7]([H:37])([H:38])[O-:5])/[C:3]([H:32])([H:33])[H:34].[Na+:31]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t8\t2')
n_O > π^*_C=O C/C=C/C[O-:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.[Na+]>>C/C=C/C[O:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[Na+] 10=20;20,21=21
n_O > π^*_C:C C/C=C/C[O-:10].[cH:21]1ccc2c([cH:20]1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O.[Na+]>>C/C=C/C[O:10][cH:20]1[cH-:21]ccc2c1-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O.[Na+] 10=20;20,21=21
7951

---

[H:39][c:8]1[c:9]([c:10]([c:11]2[c:12]([c:13]1[H:42])-[c:14]3[c:15]([c:16]([c:17]([c:18]([c:19]3[C:20]2([H:47])[C:21]([H:48])([H:49])[O:22][C:1](=[O:2])[O:23][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:50])[H:51])([H:52])[H:53])[H:46])[H:45])[H:44])[H:43])[H:41])[H:40].[H:35]/[C:4](=[C:6](/[H:36])\[C:7]([H:37])([H:38])[O-:5])/[C:3]([H:32])([H:33])[H:34].[Na+:31]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t22\t2')
n_O > π^*_C=O C/C=C/C[O-:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.[Na+]>>C/C=C/C[O:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[Na+] 10=20;20,21=21
n_O > σ^*_C-O C/C=C/C[O-:10].c1ccc2c(c1)-c3ccccc3C2C[O:21][C:20](=O)ON4C(=O)CCC4=O.[Na+]>>C/C=C/C[O:10][C:20](=O)ON1C(=O)CCC1=O.c1ccc2c(c1)-c3ccccc3C2C[O-:21].[Na+] 10=20;20,21=21
7951

---

[H:39][c:8]1[c:9]([c:10]([c:11]2[c:12]([c:13]1[H:42])-[c:14]3[c:15]([c:16]([c:17]([c:18]([c:19]3[C:20]2([H:47])[C:21]([H:48])([H:49])[O:22][C:1](=[O:2])[O:23][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:50])[H:51])([H:52])[H:53])[H:46])[H:45])[H:44])[H:43])[H:41])[H:40].[H:35]/[C:4](=[C:6](/[H:36])\[C:7]([H:37])([H:38])[O-:5])/[C:3]([H:32])([H:33])[H:34].[Na+:31]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t24\t2')
n_O > π^*_C=O C/C=C/C[O-:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.[Na+]>>C/C=C/C[O:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[Na+] 10=20;20,21=21
n_O > σ^*_C-N C/C=C/C[O-:10].c1ccc2c(c1)-c3ccccc3C2COC(=O)O[N:21]4C(=O)CC[C:20]4=O.[Na+]>>C/C=C/C[O:10][C:20](=O)CCC(=O)[N-:21]OC(=O)OCC1c2ccccc2-c3c1cccc3.[Na+] 10=20;20,21=21
7951

---

[H:39][c:8]1[c:9]([c:10]([c:11]2[c:12]([c:13]1[H:42])-[c:14]3[c:15]([c:16]([c:17]([c:18]([c:19]3[C:20]2([H:47])[C:21]([H:48])([H:49])[O:22][C:1](=[O:2])[O:23][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:50])[H:51])([H:52])[H:53])[H:46])[H:45])[H:44])[H:43])[H:41])[H:40].[H:35]/[C:4](=[C:6](/[H:36])\[C:7]([H:37])([H:38])[O-:5])/[C:3]([H:32])([H:33])[H:34].[Na+:31]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '26\tpi\t25\t2')
n_O > π^*_C=O C/C=C/C[O-:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.[Na+]>>C/C=C/C[O:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[Na+] 10=20;20,21=21
n_O > π^*_O=C C/C=C/C[O-:10].c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CC[C:21]4=[O:20].[Na+]>>C/C=C/C[O:10][O:20][C-:21]1CCC(=O)N1OC(=O)OCC2c3ccccc3-c4c2cccc4.[Na+] 10=20;20,21=21
7951

---

[H:39][c:8]1[c:9]([c:10]([c:11]2[c:12]([c:13]1[H:42])-[c:14]3[c:15]([c:16]([c:17]([c:18]([c:19]3[C:20]2([H:47])[C:21]([H:48])([H:49])[O:22][C:1](=[O:2])[O:23][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:50])[H:51])([H:52])[H:53])[H:46])[H:45])[H:44])[H:43])[H:41])[H:40].[H:35]/[C:4](=[C:6](/[H:36])\[C:7]([H:37])([H:38])[O-:5])/[C:3]([H:32])([H:33])[H:34].[Na+:31]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '35\tsigma\t4\t2')
n_O > π^*_C=O C/C=C/C[O-:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.[Na+]>>C/C=C/C[O:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[Na+] 10=20;20,21=21
n_O > σ^*_H-C [H:20]/[C:21](=C\C[O-:10])/C.c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O.[Na+]>>[H:20][O:10]C/C=[C-:21]/C.c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O.[Na+] 10=20;20,21=21
7951

---

[H:39][c:8]1[c:9]([c:10]([c:11]2[c:12]([c:13]1[H:42])-[c:14]3[c:15]([c:16]([c:17]([c:18]([c:19]3[C:20]2([H:47])[C:21]([H:48])([H:49])[O:22][C:1](=[O:2])[O:23][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:50])[H:51])([H:52])[H:53])[H:46])[H:45])[H:44])[H:43])[H:41])[H:40].[H:35]/[C:4](=[C:6](/[H:36])\[C:7]([H:37])([H:38])[O-:5])/[C:3]([H:32])([H:33])[H:34].[Na+:31]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tpi\t12\t2; 13\tpi\t8\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C/C=C/C[O-:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.[Na+]>>C/C=C/C[O:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[Na+] 10=20;20,21=21
π_C:C > π_C:C > π^*_C=O C/C=C/C[O-].[cH:13]1cc[c:10]2[c:11]([cH:12]1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.[Na+]>>C/C=C/C[O-].c1ccc2c(c1)-[c:11]3[cH:12][cH+:13]cc[c:10]34C2CO[C:20]4([O-:21])ON5C(=O)CCC5=O.[Na+] 10,11=10,20;12,13=11,12;20,21=21
7951

---

[H:39][c:8]1[c:9]([c:10]([c:11]2[c:12]([c:13]1[H:42])-[c:14]3[c:15]([c:16]([c:17]([c:18]([c:19]3[C:20]2([H:47])[C:21]([H:48])([H:49])[O:22][C:1](=[O:2])[O:23][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:50])[H:51])([H:52])[H:53])[H:46])[H:45])[H:44])[H:43])[H:41])[H:40].[H:35]/[C:4](=[C:6](/[H:36])\[C:7]([H:37])([H:38])[O-:5])/[C:3]([H:32])([H:33])[H:34].[Na+:31]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('42\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C/C=C/C[O-:10].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.[Na+]>>C/C=C/C[O:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[Na+] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1cccc2c1-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.C/C=C/C[O-].[Na+]>>[H:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1ccc[c+:11]3)ON4C(=O)CCC4=O.C/C=C/C[O-].[Na+] 10,11=10,20;20,21=21
7951

---

[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tpi\t12\t2; 11\tsigma\t10\t2')
n_O > σ^*_C-O C/C=C/CO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C:C > σ^*_C-C C/C=C/CO[C@]([O-:10])(O[CH2:23][CH:22]1[c:21]2cccc[c:20]2-c3c1cccc3)ON4C(=O)CCC4=O>>C/C=C/CO[C@@](O[CH2-:23])([O:10][c:20]1-2cccc[c:21]1=[CH:22]c3c2cccc3)ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7954

---

[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tpi\t14\t2')
n_O > σ^*_C-O C/C=C/CO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C:C C/C=C/CO[C@]([O-:10])(OCC1c2[cH:20][cH:21]ccc2-c3c1cccc3)ON4C(=O)CCC4=O>>C/C=C/CO[C@]1(OCC2c3ccccc3-c4c2[cH:20]([cH-:21]cc4)[O:10]1)ON5C(=O)CCC5=O 10=20;20,21=21
7954

---

[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tpi\t12\t2')
n_O > σ^*_C-O C/C=C/CO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C:C C/C=C/CO[C@]([O-:10])(OCC1[c:21]2cccc[c:20]2-c3c1cccc3)ON4C(=O)CCC4=O>>C/C=C/CO[C@]1(OCC2[c-:21]3cccc[c:20]3([O:10]1)-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21
7954

---

[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '40\tsigma\t11\t2; 19\tsigma\t18\t2')
n_O > σ^*_C-O C/C=C/CO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][C:21]1(c2ccccc2-[c:23]3[c:22]1cccc3)CO[C@@]([O-:10])(OC/C=C/C)ON4C(=O)CCC4=O>>[H:20][O:10][C@@](OC/C=C/C)(OC[C:21]1=[c:22]2cccc[c-:23]2-c3c1cccc3)ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7954

---

[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '47\tsigma\t22\t2; 23\tpi\t18\t2')
n_O > σ^*_C-O C/C=C/CO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc2[c:23]([cH:22]1)-c3ccccc3C2CO[C@@]([O-:10])(OC/C=C/C)ON4C(=O)CCC4=O>>[H:20][O:10][C@@](OC/C=C/C)(OCC1c2ccccc2-[c-:23]c1c=c[c:21]=[cH:22])ON3C(=O)CCC3=O 10=20;20,21=21,22;22,23=23
7954

---

[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '26\tpi\t25\t2; 27\tsigma\t28\t2')
n_O > σ^*_C-O C/C=C/CO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C C/C=C/CO[C@]([O-:10])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)[CH2:23][CH2:22][C:21]4=[O:20]>>C/C=C/CO[C@@]1(ON([C:21](=[CH2:22])[O:20][O:10]1)C(=O)[CH2-:23])OCC2c3ccccc3-c4c2cccc4 10=20;20,21=21,22;22,23=23
7954

---

[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=C/CO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C/C=C/CO[C@:20]([O-])([O:10][CH2:11]C1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@:20](=[O:10])[O-].[CH2+:11]C1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7954

---

[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=C/CO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C/C=C/CO[C@:20]([O-])([O:10]CC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@:20](=[O+:10]CC1c2ccccc2-c3c1cccc3)[O-].C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
7954

---

[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=C/CO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C/C=C/CO[C@:20]([O-])(O[CH2:10][CH:11]1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@@:20]1([CH2:10]O1)[O-].c1ccc-2c(c1)[CH+:11]c3c2cccc3.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7954

---

[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('24\tsigma\t29\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=C/CO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_N-C > σ^*_C-O C/C=C/CO[C@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:21][N:10]4[C:11](=O)CCC4=O>>C/C=C/CO[C@@:20]([N:10](C(=O)CC[C+:11]=O)[O-:21])([O-])OCC1c2ccccc2-c3c1cccc3 10,11=10,20;20,21=21
7954

---

[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('26\tpi\t25\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=C/CO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
π_O=C > σ^*_C-O C/C=C/CO[C@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CC[C:11]4=[O:10]>>C/C=C/CO[C@@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:10][C+:11]4CCC(=O)N4[O-:21] 10,11=10,20;20,21=21
7954

---

[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('26\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=C/CO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C/C=C/CO[C@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=[O:10]>>C/C=C/CO[C@@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O+:10]=C4CCC(=O)N4[O-:21] 10=20;20,21=21
7954

---

[H:10043][c:10015]1[c:10014]([c:10013]([c:10012]2[c:10017]([c:10016]1[H:10044])-[c:10018]3[c:10023]([c:10022]([c:10021]([c:10020]([c:10019]3[C:10011]2([H:10040])[C:10010]([H:10038])([H:10039])[O:10009][C@@:10001]([O-:10002])([O:10008][C:10007]([H:10036])([H:10037])/[C:10006](=[C:10005](\[H:10034])/[C:10004]([H:10031])([H:10032])[H:10033])/[H:10035])[O:10003][N:10024]4[C:10029](=[O:10030])[C:10028]([C:10027]([C:10025]4=[O:10026])([H:10049])[H:10050])([H:10051])[H:10052])[H:10045])[H:10046])[H:10047])[H:10048])[H:10041])[H:10042].[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10008\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=C/CO[C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C/C=C/CO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C/C=C/CO[C@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C/C=C/C[O:11][C@:10]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C/C=C/CO[C@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/C[O+:11].C/C=C/CO[C@@:20]([C@@:10]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O)([O-])OCC5c6ccccc6-c7c5cccc7.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7956

---

[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tpi\t19\t2; 11\tsigma\t40\t2')
n_O > σ^*_C-O C/C=C/CO[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][C:22]1(c2ccccc2-c3[c:21]1[cH:20]ccc3)CO[C@]([O-:10])(OC/C=C/C)ON4C(=O)CCC4=O>>[H-:23].C/C=C/CO[C@]1([O:10][cH:20]cccc-2[c:21]=[C:22](CO1)c3c2cccc3)ON4C(=O)CCC4=O 10=20;20,21=21,22;22,23=23
7957

---

[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tpi\t17\t2')
n_O > σ^*_C-O C/C=C/CO[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > π^*_C:C C/C=C/CO[C@@]([O-:10])(OCC1[c:20]2cccc[c:21]2-c3c1cccc3)ON4C(=O)CCC4=O>>C/C=C/CO[C@@]1(OCC2c3ccccc3-[c-:21]4[c:20]2(cccc4)[O:10]1)ON5C(=O)CCC5=O 10=20;20,21=21
7957

---

[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tsigma\t21\t2')
n_O > σ^*_C-O C/C=C/CO[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C:C C/C=C/CO[C@@]([O-:10])(OCC1c2ccccc2-c3c1[cH:20][cH:21]cc3)ON4C(=O)CCC4=O>>C/C=C/CO[C@@]1(OCC2c3ccccc3-c4c2[cH:20]([cH-:21]cc4)[O:10]1)ON5C(=O)CCC5=O 10=20;20,21=21
7957

---

[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=C/CO[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11]/[CH:10]=C/CO[C@@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>[CH3+:11].c1ccc2c(c1)-c3ccccc3C2CO[C@@:20]4([CH:10]=CCO4)[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7957

---

[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('17\tpi\t12\t2; 11\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=C/CO[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-C > π_C:C > σ^*_C-O C/C=C/CO[C@@:20]([O-])(O[CH2:13][CH:12]1[c:11]2cccc[c:10]2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@:20]([c:10]1-2cccc[c:11]1=[CH:12]c3c2cccc3)([O-])O[CH2+:13].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7957

---

[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('20\tpi\t19\t2; 11\tsigma\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=C/CO[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_C-O C/C=C/CO[C@@:20]([O-])(OC[CH:12]1[c:13]2ccccc2-c3[c:11]1[cH:10]ccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@:20]1([cH:10]cccc([c:11]=[CH:12]CO1)c2cccc[c+:13]2)[O-].C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7957

---

[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('22\tpi\t21\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=C/CO[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O C/C=C/CO[C@@:20]([O-])(OCC1c2ccccc2-c3c1c[cH:11][cH:10]c3)[O:21]N4C(=O)CCC4=O>>[cH+:11]=cc1c-2c[cH:10][C@:20](OCC1c3c2cccc3)([O-])OC/C=C/C.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7957

---

[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('34\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=C/CO[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10]/[C:11](=C\CO[C@@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O)/C>>[H:10][C@:20]([O-])(OC/C=[C+:11]/C)OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7957

---

[H:10043][c:10015]1[c:10014]([c:10013]([c:10012]2[c:10017]([c:10016]1[H:10044])-[c:10018]3[c:10023]([c:10022]([c:10021]([c:10020]([c:10019]3[C:10011]2([H:10040])[C:10010]([H:10038])([H:10039])[O:10009][C@:10001]([O-:10002])([O:10008][C:10007]([H:10036])([H:10037])/[C:10006](=[C:10005](\[H:10034])/[C:10004]([H:10031])([H:10032])[H:10033])/[H:10035])[O:10003][N:10024]4[C:10029](=[O:10030])[C:10028]([C:10027]([C:10025]4=[O:10026])([H:10049])[H:10050])([H:10051])[H:10052])[H:10045])[H:10046])[H:10047])[H:10048])[H:10041])[H:10042].[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=C/CO[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C/C=C/CO[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C/C=C/CO[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C/C=C/CO[C@@:10]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:11]N4C(=O)CCC4=O.C/C=C/CO[C@@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@@:10]([C@:20]([O-])(OC/C=C/C)OCC1c2ccccc2-c3c1cccc3)([O-])OCC4c5ccccc5-c6c4cccc6.C1CC(=O)N(C1=O)[O-:21].C1CC(=O)N(C1=O)[O+:11] 10,11=10,20;20,21=21
7959

---

[H:10043][c:10015]1[c:10014]([c:10013]([c:10012]2[c:10017]([c:10016]1[H:10044])-[c:10018]3[c:10023]([c:10022]([c:10021]([c:10020]([c:10019]3[C:10011]2([H:10040])[C:10010]([H:10038])([H:10039])[O:10009][C@:10001]([O-:10002])([O:10008][C:10007]([H:10036])([H:10037])/[C:10006](=[C:10005](\[H:10034])/[C:10004]([H:10031])([H:10032])[H:10033])/[H:10035])[O:10003][N:10024]4[C:10029](=[O:10030])[C:10028]([C:10027]([C:10025]4=[O:10026])([H:10049])[H:10050])([H:10051])[H:10052])[H:10045])[H:10046])[H:10047])[H:10048])[H:10041])[H:10042].[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C/C=C/CO[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C/C=C/CO[C@@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C/C=C/CO[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C/C=C/CO[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:10]N4C(=O)CCC4=O.C/C=C/CO[C@@:20]([O-])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@@]([O-])(OCC1c2ccccc2-c3c1cccc3)[O+:10]([C@:20]([O-])(OC/C=C/C)OCC4c5ccccc5-c6c4cccc6)N7C(=O)CCC7=O.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
7959

---

[H:32][c:3]1[c:4]([c:7]([c:8]2[c:9]([c:10]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C:1](=[O:2])[O:20][N:21]4[C:26](=[O:27])[C:25]([C:24]([C:22]4=[O:23])([H:43])[H:44])([H:45])[H:46])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33].[H:47][C:28]([H:48])([C:29]([H:49])([H:50])[N:30]([H:51])[H:52])[C:5]([H:53])([H:54])[Mg:6][Br:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '7\tpi\t4\t2; 3\tpi\t10\t2')
σ_C-Mg > π^*_C=O c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.C(CN)[CH2:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C:20]([CH2:10]CCN)([O-:21])ON4C(=O)CCC4=O.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > π^*_C:C > π^*_C:C [cH:22]1[cH:21][cH:20]c2c([cH:23]1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O.C(CN)[CH2:10][Mg:11]Br>>[cH-:23]1[cH:22][cH:21][cH:20](c2c1-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O)[CH2:10]CCN.[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
7960

---

[H:32][c:3]1[c:4]([c:7]([c:8]2[c:9]([c:10]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C:1](=[O:2])[O:20][N:21]4[C:26](=[O:27])[C:25]([C:24]([C:22]4=[O:23])([H:43])[H:44])([H:45])[H:46])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33].[H:47][C:28]([H:48])([C:29]([H:49])([H:50])[N:30]([H:51])[H:52])[C:5]([H:53])([H:54])[Mg:6][Br:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '35\tsigma\t10\t2; 3\tsigma\t32\t2')
σ_C-Mg > π^*_C=O c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.C(CN)[CH2:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C:20]([CH2:10]CCN)([O-:21])ON4C(=O)CCC4=O.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C > σ^*_C-H [H:23][c:22]1ccc2c([c:21]1[H:20])-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O.C(CN)[CH2:10][Mg:11]Br>>[H-:23].[H:20][CH2:10]CCN.c1ccc2c(c1)-c3[c:21][c:22]ccc3C2COC(=O)ON4C(=O)CCC4=O.[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
7960

---

[H:32][c:3]1[c:4]([c:7]([c:8]2[c:9]([c:10]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C:1](=[O:2])[O:20][N:21]4[C:26](=[O:27])[C:25]([C:24]([C:22]4=[O:23])([H:43])[H:44])([H:45])[H:46])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33].[H:47][C:28]([H:48])([C:29]([H:49])([H:50])[N:30]([H:51])[H:52])[C:5]([H:53])([H:54])[Mg:6][Br:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '18\tsigma\t19\t2')
σ_C-Mg > π^*_C=O c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.C(CN)[CH2:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C:20]([CH2:10]CCN)([O-:21])ON4C(=O)CCC4=O.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2[CH2:20][O:21]C(=O)ON4C(=O)CCC4=O.C(CN)[CH2:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2[CH2:20][CH2:10]CCN.C1CC(=O)N(C1=O)OC(=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
7960

---

[H:32][c:3]1[c:4]([c:7]([c:8]2[c:9]([c:10]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C:1](=[O:2])[O:20][N:21]4[C:26](=[O:27])[C:25]([C:24]([C:22]4=[O:23])([H:43])[H:44])([H:45])[H:46])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33].[H:47][C:28]([H:48])([C:29]([H:49])([H:50])[N:30]([H:51])[H:52])[C:5]([H:53])([H:54])[Mg:6][Br:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '43\tsigma\t24\t2; 22\tpi\t23\t2')
σ_C-Mg > π^*_C=O c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.C(CN)[CH2:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C:20]([CH2:10]CCN)([O-:21])ON4C(=O)CCC4=O.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C > π^*_C=O [H:20][CH:21]1CC(=O)N([C:22]1=[O:23])OC(=O)OCC2c3ccccc3-c4c2cccc4.C(CN)[CH2:10][Mg:11]Br>>[H:20][CH2:10]CCN.c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)C[CH:21]=[C:22]4[O-:23].[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
7960

---

[H:32][c:3]1[c:4]([c:7]([c:8]2[c:9]([c:10]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C:1](=[O:2])[O:20][N:21]4[C:26](=[O:27])[C:25]([C:24]([C:22]4=[O:23])([H:43])[H:44])([H:45])[H:46])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33].[H:47][C:28]([H:48])([C:29]([H:49])([H:50])[N:30]([H:51])[H:52])[C:5]([H:53])([H:54])[Mg:6][Br:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '47\tsigma\t28\t2; 29\tsigma\t30\t2')
σ_C-Mg > π^*_C=O c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.C(CN)[CH2:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C:20]([CH2:10]CCN)([O-:21])ON4C(=O)CCC4=O.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C > σ^*_C-N [H:20][CH:21]([CH2:22][NH2:23])[CH2:10][Mg:11]Br.c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O>>[H:20][CH2:10][CH:21]=[CH2:22].c1ccc2c(c1)-c3ccccc3C2COC(=O)ON4C(=O)CCC4=O.[NH2-:23].[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
7960

---

[H:32][c:3]1[c:4]([c:7]([c:8]2[c:9]([c:10]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C:1](=[O:2])[O:20][N:21]4[C:26](=[O:27])[C:25]([C:24]([C:22]4=[O:23])([H:43])[H:44])([H:45])[H:46])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33].[H:47][C:28]([H:48])([C:29]([H:49])([H:50])[N:30]([H:51])[H:52])[C:5]([H:53])([H:54])[Mg:6][Br:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('9\tsigma\t11\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.C(CN)[CH2:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C:20]([CH2:10]CCN)([O-:21])ON4C(=O)CCC4=O.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > π^*_C=O c1ccc2[c:10](c1)-[c:11]3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.C(CN)C[Mg]Br>>c1ccc([c+:11]c1)C2CO[C:20]([c:10]3c2cccc3)([O-:21])ON4C(=O)CCC4=O.C(CN)C[Mg]Br 10,11=10,20;20,21=21
7960

---

[H:32][c:3]1[c:4]([c:7]([c:8]2[c:9]([c:10]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C:1](=[O:2])[O:20][N:21]4[C:26](=[O:27])[C:25]([C:24]([C:22]4=[O:23])([H:43])[H:44])([H:45])[H:46])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33].[H:47][C:28]([H:48])([C:29]([H:49])([H:50])[N:30]([H:51])[H:52])[C:5]([H:53])([H:54])[Mg:6][Br:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('19\tsigma\t18\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.C(CN)[CH2:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C:20]([CH2:10]CCN)([O-:21])ON4C(=O)CCC4=O.[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-C > π^*_C=O c1ccc2c(c1)-c3ccccc3C2[CH2:11][O:10][C:20](=[O:21])ON4C(=O)CCC4=O.C(CN)C[Mg]Br>>[CH2+:11]C1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)O[C:20](=[O:10])[O-:21].C(CN)C[Mg]Br 10,11=10,20;20,21=21
7960

---

[H:32][c:3]1[c:4]([c:7]([c:8]2[c:9]([c:10]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C:1](=[O:2])[O:20][N:21]4[C:26](=[O:27])[C:25]([C:24]([C:22]4=[O:23])([H:43])[H:44])([H:45])[H:46])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33].[H:47][C:28]([H:48])([C:29]([H:49])([H:50])[N:30]([H:51])[H:52])[C:5]([H:53])([H:54])[Mg:6][Br:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('21\tsigma\t20\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.C(CN)[CH2:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C:20]([CH2:10]CCN)([O-:21])ON4C(=O)CCC4=O.[Mg+:11]Br 10,11=10,20;20,21=21
σ_N-O > π^*_C=O c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])[O:11][N:10]4C(=O)CCC4=O.C(CN)C[Mg]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C:20]([N:10]4C(=O)CCC4=O)([O-:21])[O+:11].C(CN)C[Mg]Br 10,11=10,20;20,21=21
7960

---

[H:32][c:3]1[c:4]([c:7]([c:8]2[c:9]([c:10]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C:1](=[O:2])[O:20][N:21]4[C:26](=[O:27])[C:25]([C:24]([C:22]4=[O:23])([H:43])[H:44])([H:45])[H:46])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33].[H:47][C:28]([H:48])([C:29]([H:49])([H:50])[N:30]([H:51])[H:52])[C:5]([H:53])([H:54])[Mg:6][Br:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('27\tpi\t26\t2; 21\tsigma\t20\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.C(CN)[CH2:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C:20]([CH2:10]CCN)([O-:21])ON4C(=O)CCC4=O.[Mg+:11]Br 10,11=10,20;20,21=21
σ_N-O > π_O=C > π^*_C=O c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])[O:13][N:12]4[C:11](=[O:10])CCC4=O.C(CN)C[Mg]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C:20]([O-:21])([O+:13])[O:10][C:11]4=[N:12]C(=O)CC4.C(CN)C[Mg]Br 10,11=10,20;12,13=11,12;20,21=21
7960

---

[H:32][c:3]1[c:4]([c:7]([c:8]2[c:9]([c:10]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C:1](=[O:2])[O:20][N:21]4[C:26](=[O:27])[C:25]([C:24]([C:22]4=[O:23])([H:43])[H:44])([H:45])[H:46])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33].[H:47][C:28]([H:48])([C:29]([H:49])([H:50])[N:30]([H:51])[H:52])[C:5]([H:53])([H:54])[Mg:6][Br:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('23\tsp2\tNone\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.C(CN)[CH2:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C:20]([CH2:10]CCN)([O-:21])ON4C(=O)CCC4=O.[Mg+:11]Br 10,11=10,20;20,21=21
n_O > π^*_C=O c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=[O:10].C(CN)C[Mg]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C:20]4(ON5C(=O)CCC5=[O+:10]4)[O-:21].C(CN)C[Mg]Br 10=20;20,21=21
7960

---

[H:32][c:3]1[c:4]([c:7]([c:8]2[c:9]([c:10]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C:1](=[O:2])[O:20][N:21]4[C:26](=[O:27])[C:25]([C:24]([C:22]4=[O:23])([H:43])[H:44])([H:45])[H:46])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33].[H:47][C:28]([H:48])([C:29]([H:49])([H:50])[N:30]([H:51])[H:52])[C:5]([H:53])([H:54])[Mg:6][Br:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('5\tsigma\t53\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.C(CN)[CH2:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C:20]([CH2:10]CCN)([O-:21])ON4C(=O)CCC4=O.[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](CCN)[Mg]Br.c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>[H+:11].c1ccc2c(c1)-c3ccccc3C2CO[C:20]([CH:10](CCN)[Mg]Br)([O-:21])ON4C(=O)CCC4=O 10,11=10,20;20,21=21
7960

---

[H:32][c:3]1[c:4]([c:7]([c:8]2[c:9]([c:10]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C:1](=[O:2])[O:20][N:21]4[C:26](=[O:27])[C:25]([C:24]([C:22]4=[O:23])([H:43])[H:44])([H:45])[H:46])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33].[H:47][C:28]([H:48])([C:29]([H:49])([H:50])[N:30]([H:51])[H:52])[C:5]([H:53])([H:54])[Mg:6][Br:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('49\tsigma\t29\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.C(CN)[CH2:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C:20]([CH2:10]CCN)([O-:21])ON4C(=O)CCC4=O.[Mg+:11]Br 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11](CC[Mg]Br)N.c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>[H:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(C[Mg]Br)[CH+:11]N 10,11=10,20;20,21=21
7960

---

[H:32][c:3]1[c:4]([c:7]([c:8]2[c:9]([c:10]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C:1](=[O:2])[O:20][N:21]4[C:26](=[O:27])[C:25]([C:24]([C:22]4=[O:23])([H:43])[H:44])([H:45])[H:46])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33].[H:47][C:28]([H:48])([C:29]([H:49])([H:50])[N:30]([H:51])[H:52])[C:5]([H:53])([H:54])[Mg:6][Br:31]
('5\tsigma\t6\t2', '1\tpi\t2\t2') ('53\tsigma\t5\t2', '1\tpi\t2\t2')
σ_C-Mg > π^*_C=O c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O.C(CN)[CH2:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C:20]([CH2:10]CCN)([O-:21])ON4C(=O)CCC4=O.[Mg+:11]Br 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11](CCN)[Mg]Br.c1ccc2c(c1)-c3ccccc3C2CO[C:20](=[O:21])ON4C(=O)CCC4=O>>[H:10][C:20]([O-:21])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.C(CN)[CH+:11][Mg]Br 10,11=10,20;20,21=21
7960

---

[H:32][c:4]1[c:5]([c:6]([c:7]2[c:8]([c:9]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C@:1]([C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([H:47])([H:48])[N:23]([H:49])[H:50])([O:3][N:25]4[C:30](=[O:31])[C:29]([C:28]([C:26]4=[O:27])([H:51])[H:52])([H:53])[H:54])[O:2][Mg:10][Br:24])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '4\tpi\t9\t2; 8\tpi\t7\t2')
σ_O-Mg > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@:20](CCCN)([O:21]N4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@:20](=[O:10])CCCN.C1CC(=O)N(C1=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > π^*_C:C > π^*_C:C [cH:20]1cc[c:23]2[c:22]([cH:21]1)-c3ccccc3C2CO[C@](CCCN)(ON4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-[c:22]3[cH:21][cH:20]4cc[c-:23]3C2CO[C@]([O:10]4)(CCCN)ON5C(=O)CCC5=O.[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
7963

---

[H:32][c:4]1[c:5]([c:6]([c:7]2[c:8]([c:9]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C@:1]([C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([H:47])([H:48])[N:23]([H:49])[H:50])([O:3][N:25]4[C:30](=[O:31])[C:29]([C:28]([C:26]4=[O:27])([H:51])[H:52])([H:53])[H:54])[O:2][Mg:10][Br:24])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '7\tpi\t8\t2; 9\tsigma\t35\t2')
σ_O-Mg > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@:20](CCCN)([O:21]N4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@:20](=[O:10])CCCN.C1CC(=O)N(C1=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > π^*_C:C > σ^*_C-H [H:23][c:22]1ccc[c:20]2[c:21]1-c3ccccc3C2CO[C@](CCCN)(ON4C(=O)CCC4=O)[O:10][Mg:11]Br>>[H-:23].c1ccc2c(c1)-[c:21]3[c:22]ccc[c:20]34C2CO[C@]([O:10]4)(CCCN)ON5C(=O)CCC5=O.[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
7963

---

[H:32][c:4]1[c:5]([c:6]([c:7]2[c:8]([c:9]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C@:1]([C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([H:47])([H:48])[N:23]([H:49])[H:50])([O:3][N:25]4[C:30](=[O:31])[C:29]([C:28]([C:26]4=[O:27])([H:51])[H:52])([H:53])[H:54])[O:2][Mg:10][Br:24])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '26\tpi\t27\t2')
σ_O-Mg > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@:20](CCCN)([O:21]N4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@:20](=[O:10])CCCN.C1CC(=O)N(C1=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > π^*_C=O c1ccc2c(c1)-c3ccccc3C2CO[C@](CCCN)(ON4C(=O)CC[C:20]4=[O:21])[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@]4([O:10][C:20]5(CCC(=O)N5O4)[O-:21])CCCN.[Mg+:11]Br 10,11=10,20;20,21=21
7963

---

[H:32][c:4]1[c:5]([c:6]([c:7]2[c:8]([c:9]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C@:1]([C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([H:47])([H:48])[N:23]([H:49])[H:50])([O:3][N:25]4[C:30](=[O:31])[C:29]([C:28]([C:26]4=[O:27])([H:51])[H:52])([H:53])[H:54])[O:2][Mg:10][Br:24])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '41\tsigma\t18\t2')
σ_O-Mg > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@:20](CCCN)([O:21]N4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@:20](=[O:10])CCCN.C1CC(=O)N(C1=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_H-C [H:20][CH:21](C1c2ccccc2-c3c1cccc3)O[C@](CCCN)(ON4C(=O)CCC4=O)[O:10][Mg:11]Br>>[H:20][O:10][C@](CCCN)(O[CH-:21]C1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.[Mg+:11]Br 10,11=10,20;20,21=21
7963

---

[H:32][c:4]1[c:5]([c:6]([c:7]2[c:8]([c:9]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C@:1]([C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([H:47])([H:48])[N:23]([H:49])[H:50])([O:3][N:25]4[C:30](=[O:31])[C:29]([C:28]([C:26]4=[O:27])([H:51])[H:52])([H:53])[H:54])[O:2][Mg:10][Br:24])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '51\tsigma\t28\t2')
σ_O-Mg > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@:20](CCCN)([O:21]N4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@:20](=[O:10])CCCN.C1CC(=O)N(C1=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_H-C [H:20][CH:21]1CC(=O)N(C1=O)O[C@@](CCCN)(OCC2c3ccccc3-c4c2cccc4)[O:10][Mg:11]Br>>[H:20][O:10][C@](CCCN)(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)C[CH-:21]C4=O.[Mg+:11]Br 10,11=10,20;20,21=21
7963

---

[H:32][c:4]1[c:5]([c:6]([c:7]2[c:8]([c:9]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C@:1]([C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([H:47])([H:48])[N:23]([H:49])[H:50])([O:3][N:25]4[C:30](=[O:31])[C:29]([C:28]([C:26]4=[O:27])([H:51])[H:52])([H:53])[H:54])[O:2][Mg:10][Br:24])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('8\tpi\t7\t2; 6\tsigma\t34\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@:20](CCCN)([O:21]N4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@:20](=[O:10])CCCN.C1CC(=O)N(C1=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-H > π_C:C > σ^*_C-O [H:13][c:12]1ccc[c:10]-2[c:11]1C(c3c2cccc3)CO[C@:20](CCCN)([O:21]N4C(=O)CCC4=O)O[Mg]Br>>[H+:13].c1ccc-2c(c1)C3CO[C@:20]([c:10]24[c:11]3[c:12]ccc4)(CCCN)O[Mg]Br.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
7963

---

[H:32][c:4]1[c:5]([c:6]([c:7]2[c:8]([c:9]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C@:1]([C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([H:47])([H:48])[N:23]([H:49])[H:50])([O:3][N:25]4[C:30](=[O:31])[C:29]([C:28]([C:26]4=[O:27])([H:51])[H:52])([H:53])[H:54])[O:2][Mg:10][Br:24])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('7\tsigma\t17\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@:20](CCCN)([O:21]N4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@:20](=[O:10])CCCN.C1CC(=O)N(C1=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > σ^*_C-O c1cc[c:10]2c(c1)-c3ccccc3[CH:11]2CO[C@:20](CCCN)([O:21]N4C(=O)CCC4=O)O[Mg]Br>>c1ccc-2c(c1)[CH+:11]CO[C@:20]([c:10]3c2cccc3)(CCCN)O[Mg]Br.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7963

---

[H:32][c:4]1[c:5]([c:6]([c:7]2[c:8]([c:9]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C@:1]([C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([H:47])([H:48])[N:23]([H:49])[H:50])([O:3][N:25]4[C:30](=[O:31])[C:29]([C:28]([C:26]4=[O:27])([H:51])[H:52])([H:53])[H:54])[O:2][Mg:10][Br:24])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('8\tsigma\t11\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@:20](CCCN)([O:21]N4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@:20](=[O:10])CCCN.C1CC(=O)N(C1=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > σ^*_C-O c1ccc2[c:10](c1)-[c:11]3ccccc3C2CO[C@:20](CCCN)([O:21]N4C(=O)CCC4=O)O[Mg]Br>>c1ccc([c+:11]c1)C2CO[C@:20]([c:10]3c2cccc3)(CCCN)O[Mg]Br.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7963

---

[H:32][c:4]1[c:5]([c:6]([c:7]2[c:8]([c:9]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C@:1]([C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([H:47])([H:48])[N:23]([H:49])[H:50])([O:3][N:25]4[C:30](=[O:31])[C:29]([C:28]([C:26]4=[O:27])([H:51])[H:52])([H:53])[H:54])[O:2][Mg:10][Br:24])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('9\tsigma\t35\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@:20](CCCN)([O:21]N4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@:20](=[O:10])CCCN.C1CC(=O)N(C1=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-H > σ^*_C-O [H:11][c:10]1cccc2c1-c3ccccc3C2CO[C@:20](CCCN)([O:21]N4C(=O)CCC4=O)O[Mg]Br>>[H+:11].c1ccc2c(c1)-c3c4ccc[c:10]3[C@@:20](OCC24)(CCCN)O[Mg]Br.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7963

---

[H:32][c:4]1[c:5]([c:6]([c:7]2[c:8]([c:9]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C@:1]([C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([H:47])([H:48])[N:23]([H:49])[H:50])([O:3][N:25]4[C:30](=[O:31])[C:29]([C:28]([C:26]4=[O:27])([H:51])[H:52])([H:53])[H:54])[O:2][Mg:10][Br:24])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('27\tpi\t26\t2; 25\tsigma\t30\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@:20](CCCN)([O:21]N4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@:20](=[O:10])CCCN.C1CC(=O)N(C1=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_N-C > π_O=C > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@:20](CCCN)([O:21][N:12]4[C:13](=O)CC[C:11]4=[O:10])O[Mg]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@@:20](CCCN)([O:10][C:11](=[N:12][O-:21])CC[C+:13]=O)O[Mg]Br 10,11=10,20;12,13=11,12;20,21=21
7963

---

[H:10032][c:10004]1[c:10005]([c:10006]([c:10007]2[c:10008]([c:10009]1[H:10035])-[c:10011]3[c:10012]([c:10013]([c:10014]([c:10015]([c:10016]3[C:10017]2([H:10040])[C:10018]([H:10041])([H:10042])[O:10019][C@:10001]([C:10020]([H:10043])([H:10044])[C:10021]([H:10045])([H:10046])[C:10022]([H:10047])([H:10048])[N:10023]([H:10049])[H:10050])([O:10003][N:10025]4[C:10030](=[O:10031])[C:10029]([C:10028]([C:10026]4=[O:10027])([H:10051])[H:10052])([H:10053])[H:10054])[O:10002][Mg:10010][Br:10024])[H:10039])[H:10038])[H:10037])[H:10036])[H:10034])[H:10033].[H:32][c:4]1[c:5]([c:6]([c:7]2[c:8]([c:9]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C@:1]([C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([H:47])([H:48])[N:23]([H:49])[H:50])([O:3][N:25]4[C:30](=[O:31])[C:29]([C:28]([C:26]4=[O:27])([H:51])[H:52])([H:53])[H:54])[O:2][Mg:10][Br:24])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10025\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@](CCCN)(ON4C(=O)CCC4=O)O[Mg]Br.c1ccc2c(c1)-c3ccccc3C2CO[C@:20](CCCN)([O:21]N4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@:20](=[O:10])CCCN.c1ccc2c(c1)-c3ccccc3C2CO[C@](CCCN)(ON4C(=O)CCC4=O)O[Mg]Br.C1CC(=O)N(C1=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-N > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@](CCCN)([O:10][N:11]4C(=O)CCC4=O)O[Mg]Br.c1ccc2c(c1)-c3ccccc3C2CO[C@:20](CCCN)([O:21]N4C(=O)CCC4=O)O[Mg]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@](CCCN)([O:10][C@:20](CCCN)(OCC4c5ccccc5-c6c4cccc6)O[Mg]Br)O[Mg]Br.C1CC(=O)[N+:11]C1=O.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7965

---

[H:32][c:4]1[c:5]([c:6]([c:7]2[c:8]([c:9]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C@@:1]([C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([H:47])([H:48])[N:23]([H:49])[H:50])([O:3][N:25]4[C:30](=[O:31])[C:29]([C:28]([C:26]4=[O:27])([H:51])[H:52])([H:53])[H:54])[O:2][Mg:10][Br:24])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '6\tpi\t5\t2')
σ_O-Mg > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@@:20](CCCN)([O:21]N4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@@:20](=[O:10])CCCN.C1CC(=O)N(C1=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > π^*_C:C c1[cH:21][cH:20]c2c(c1)-c3ccccc3C2CO[C@@](CCCN)(ON4C(=O)CCC4=O)[O:10][Mg:11]Br>>[cH-:21]1ccc-2c3[cH:20]1[O:10][C@](OCC3c4c2cccc4)(CCCN)ON5C(=O)CCC5=O.[Mg+:11]Br 10,11=10,20;20,21=21
7966

---

[H:32][c:4]1[c:5]([c:6]([c:7]2[c:8]([c:9]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C@@:1]([C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([H:47])([H:48])[N:23]([H:49])[H:50])([O:3][N:25]4[C:30](=[O:31])[C:29]([C:28]([C:26]4=[O:27])([H:51])[H:52])([H:53])[H:54])[O:2][Mg:10][Br:24])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '6\tsigma\t7\t2')
σ_O-Mg > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@@:20](CCCN)([O:21]N4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@@:20](=[O:10])CCCN.C1CC(=O)N(C1=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_C-C c1c[cH:20][c:21]2c(c1)-c3ccccc3C2CO[C@@](CCCN)(ON4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccc[cH:20][O:10][C@](OCC2[c-:21]3)(CCCN)ON4C(=O)CCC4=O.[Mg+:11]Br 10,11=10,20;20,21=21
7966

---

[H:32][c:4]1[c:5]([c:6]([c:7]2[c:8]([c:9]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C@@:1]([C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([H:47])([H:48])[N:23]([H:49])[H:50])([O:3][N:25]4[C:30](=[O:31])[C:29]([C:28]([C:26]4=[O:27])([H:51])[H:52])([H:53])[H:54])[O:2][Mg:10][Br:24])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '34\tsigma\t6\t2; 7\tpi\t8\t2')
σ_O-Mg > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@@:20](CCCN)([O:21]N4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@@:20](=[O:10])CCCN.C1CC(=O)N(C1=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_H-C > π^*_C:C [H:20][c:21]1ccc[c:23]-2[c:22]1C(c3c2cccc3)CO[C@@](CCCN)(ON4C(=O)CCC4=O)[O:10][Mg:11]Br>>[H:20][O:10][C@@](CCCN)(OCC1c2ccccc2-[c-:23]3[c:22]1[c:21]ccc3)ON4C(=O)CCC4=O.[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
7966

---

[H:32][c:4]1[c:5]([c:6]([c:7]2[c:8]([c:9]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C@@:1]([C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([H:47])([H:48])[N:23]([H:49])[H:50])([O:3][N:25]4[C:30](=[O:31])[C:29]([C:28]([C:26]4=[O:27])([H:51])[H:52])([H:53])[H:54])[O:2][Mg:10][Br:24])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '1\tsigma\t19\t2')
σ_O-Mg > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@@:20](CCCN)([O:21]N4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@@:20](=[O:10])CCCN.C1CC(=O)N(C1=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2C[O:21][C@@:20](CCCN)(ON4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2C[O-:21].C1CC(=O)N(C1=O)O[C@:20](=[O:10])CCCN.[Mg+:11]Br 10,11=10,20;20,21=21
7966

---

[H:32][c:4]1[c:5]([c:6]([c:7]2[c:8]([c:9]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C@@:1]([C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([H:47])([H:48])[N:23]([H:49])[H:50])([O:3][N:25]4[C:30](=[O:31])[C:29]([C:28]([C:26]4=[O:27])([H:51])[H:52])([H:53])[H:54])[O:2][Mg:10][Br:24])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('25\tsp3\tNone\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@@:20](CCCN)([O:21]N4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@@:20](=[O:10])CCCN.C1CC(=O)N(C1=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
n_N > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@@:20](CCCN)([O:21][N:10]4C(=O)CCC4=O)O[Mg]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@:20](CCCN)([N+:10]4(C(=O)CCC4=O)[O-:21])O[Mg]Br 10=20;20,21=21
7966

---

[H:32][c:4]1[c:5]([c:6]([c:7]2[c:8]([c:9]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C@@:1]([C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([H:47])([H:48])[N:23]([H:49])[H:50])([O:3][N:25]4[C:30](=[O:31])[C:29]([C:28]([C:26]4=[O:27])([H:51])[H:52])([H:53])[H:54])[O:2][Mg:10][Br:24])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('40\tsigma\t17\t2', '1\tsigma\t3\t2')
σ_O-Mg > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@@:20](CCCN)([O:21]N4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@@:20](=[O:10])CCCN.C1CC(=O)N(C1=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_H-C > σ^*_C-O [H:10][C:11]1(c2ccccc2-c3c1cccc3)CO[C@@:20](CCCN)([O:21]N4C(=O)CCC4=O)O[Mg]Br>>[H:10][C@@:20](CCCN)(OC[C+:11]1c2ccccc2-c3c1cccc3)O[Mg]Br.C1CC(=O)N(C1=O)[O-:21] 10,11=10,20;20,21=21
7966

---

[H:10032][c:10004]1[c:10005]([c:10006]([c:10007]2[c:10008]([c:10009]1[H:10035])-[c:10011]3[c:10012]([c:10013]([c:10014]([c:10015]([c:10016]3[C:10017]2([H:10040])[C:10018]([H:10041])([H:10042])[O:10019][C@@:10001]([C:10020]([H:10043])([H:10044])[C:10021]([H:10045])([H:10046])[C:10022]([H:10047])([H:10048])[N:10023]([H:10049])[H:10050])([O:10003][N:10025]4[C:10030](=[O:10031])[C:10029]([C:10028]([C:10026]4=[O:10027])([H:10051])[H:10052])([H:10053])[H:10054])[O:10002][Mg:10010][Br:10024])[H:10039])[H:10038])[H:10037])[H:10036])[H:10034])[H:10033].[H:32][c:4]1[c:5]([c:6]([c:7]2[c:8]([c:9]1[H:35])-[c:11]3[c:12]([c:13]([c:14]([c:15]([c:16]3[C:17]2([H:40])[C:18]([H:41])([H:42])[O:19][C@@:1]([C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([H:47])([H:48])[N:23]([H:49])[H:50])([O:3][N:25]4[C:30](=[O:31])[C:29]([C:28]([C:26]4=[O:27])([H:51])[H:52])([H:53])[H:54])[O:2][Mg:10][Br:24])[H:39])[H:38])[H:37])[H:36])[H:34])[H:33]
('2\tsigma\t10\t2', '1\tsigma\t3\t2') ('2\tsigma\t10\t2', '10010\tsigma\t10024\t2')
σ_O-Mg > σ^*_C-O c1ccc2c(c1)-c3ccccc3C2CO[C@@](CCCN)(ON4C(=O)CCC4=O)O[Mg]Br.c1ccc2c(c1)-c3ccccc3C2CO[C@@:20](CCCN)([O:21]N4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@@:20](=[O:10])CCCN.c1ccc2c(c1)-c3ccccc3C2CO[C@@](CCCN)(ON4C(=O)CCC4=O)O[Mg]Br.C1CC(=O)N(C1=O)[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_O-Mg > σ^*_Mg-Br c1ccc2c(c1)-c3ccccc3C2CO[C@@](CCCN)(ON4C(=O)CCC4=O)O[Mg:20][Br:21].c1ccc2c(c1)-c3ccccc3C2CO[C@@](CCCN)(ON4C(=O)CCC4=O)[O:10][Mg:11]Br>>c1ccc2c(c1)-c3ccccc3C2CO[C@@](CCCN)(ON4C(=O)CCC4=O)O[Mg:20][O:10][C@@](CCCN)(OCC5c6ccccc6-c7c5cccc7)ON8C(=O)CCC8=O.[Mg+:11]Br.[Br-:21] 10,11=10,20;20,21=21
7967

---

[H:72][c:33]1[c:34]([c:35]([c:30]([c:31]([c:32]1[H:71])[H:70])[C:29]([H:68])([H:69])[C@:27]([H:28])([C:36](=[O:37])[O:38][C:39]([H:75])([H:76])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:77])[H:78])[O:46][C:47]([H:81])([H:82])[H:83])[H:79])[H:80])[N:26]([H:67])[C:24](=[O:25])[C@@:21]([H:22])([C:23]([H:64])([H:65])[H:66])[N:20]([H:63])[C:18](=[O:19])[O:3][C:2]([H:61])([H:62])[C:1]3([c:13]4[c:14]([c:15]([c:16]([c:17]([c:12]4-[c:11]5[c:4]3[c:5]([c:8]([c:9]([c:10]5[H:56])[H:55])[H:54])[H:53])[H:60])[H:59])[H:58])[H:57])[H:7])[H:74])[H:73].[H:84][C:48]1([C:52]([C:51]([N:6]([C:50]([C:49]1([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:85]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('6\tsp3\tNone\t2', '37\tpi\t36\t2; 27\tsigma\t29\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
n_N > π^*_O=C > σ^*_C-C C[C@H](C(=O)N[C@H:22]([CH2:23]c1ccccc1)[C:21](=[O:20])OCc2ccc(cc2)OC)NC(=O)OCC3c4ccccc4-c5c3cccc5.C1CC[NH:10]CC1>>C[C@H](C(=O)N[C@H:22]=[C:21](OCc1ccc(cc1)OC)[O:20][NH+:10]2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.[CH2-:23]c1ccccc1 10=20;20,21=21,22;22,23=23
7969

---

[H:72][c:33]1[c:34]([c:35]([c:30]([c:31]([c:32]1[H:71])[H:70])[C:29]([H:68])([H:69])[C@:27]([H:28])([C:36](=[O:37])[O:38][C:39]([H:75])([H:76])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:77])[H:78])[O:46][C:47]([H:81])([H:82])[H:83])[H:79])[H:80])[N:26]([H:67])[C:24](=[O:25])[C@@:21]([H:22])([C:23]([H:64])([H:65])[H:66])[N:20]([H:63])[C:18](=[O:19])[O:3][C:2]([H:61])([H:62])[C:1]3([c:13]4[c:14]([c:15]([c:16]([c:17]([c:12]4-[c:11]5[c:4]3[c:5]([c:8]([c:9]([c:10]5[H:56])[H:55])[H:54])[H:53])[H:60])[H:59])[H:58])[H:57])[H:7])[H:74])[H:73].[H:84][C:48]1([C:52]([C:51]([N:6]([C:50]([C:49]1([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:85]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('6\tsp3\tNone\t2', '67\tsigma\t26\t2; 27\tsigma\t36\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-N > σ^*_C-C [H:20][N:21]([C@H:22](Cc1ccccc1)[C:23](=O)OCc2ccc(cc2)OC)C(=O)[C@@H](C)NC(=O)OCC3c4ccccc4-c5c3cccc5.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)[N:21]=[C@H:22]Cc1ccccc1)NC(=O)OCC2c3ccccc3-c4c2cccc4.COc1ccc(cc1)CO[C-:23]=O 10=20;20,21=21,22;22,23=23
7969

---

[H:72][c:33]1[c:34]([c:35]([c:30]([c:31]([c:32]1[H:71])[H:70])[C:29]([H:68])([H:69])[C@:27]([H:28])([C:36](=[O:37])[O:38][C:39]([H:75])([H:76])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:77])[H:78])[O:46][C:47]([H:81])([H:82])[H:83])[H:79])[H:80])[N:26]([H:67])[C:24](=[O:25])[C@@:21]([H:22])([C:23]([H:64])([H:65])[H:66])[N:20]([H:63])[C:18](=[O:19])[O:3][C:2]([H:61])([H:62])[C:1]3([c:13]4[c:14]([c:15]([c:16]([c:17]([c:12]4-[c:11]5[c:4]3[c:5]([c:8]([c:9]([c:10]5[H:56])[H:55])[H:54])[H:53])[H:60])[H:59])[H:58])[H:57])[H:7])[H:74])[H:73].[H:84][C:48]1([C:52]([C:51]([N:6]([C:50]([C:49]1([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:85]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('6\tsp3\tNone\t2', '31\tsigma\t30\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
n_N > σ^*_C:C C[C@H](C(=O)N[C@H](C[c:21]1cccc[cH:20]1)C(=O)OCc2ccc(cc2)OC)NC(=O)OCC3c4ccccc4-c5c3cccc5.C1CC[NH:10]CC1>>C[C@H](C(=O)N[C@H](C[c-:21]1cccc[cH:20]1[NH+:10]2CCCCC2)C(=O)OCc3ccc(cc3)OC)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
7969

---

[H:72][c:33]1[c:34]([c:35]([c:30]([c:31]([c:32]1[H:71])[H:70])[C:29]([H:68])([H:69])[C@:27]([H:28])([C:36](=[O:37])[O:38][C:39]([H:75])([H:76])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:77])[H:78])[O:46][C:47]([H:81])([H:82])[H:83])[H:79])[H:80])[N:26]([H:67])[C:24](=[O:25])[C@@:21]([H:22])([C:23]([H:64])([H:65])[H:66])[N:20]([H:63])[C:18](=[O:19])[O:3][C:2]([H:61])([H:62])[C:1]3([c:13]4[c:14]([c:15]([c:16]([c:17]([c:12]4-[c:11]5[c:4]3[c:5]([c:8]([c:9]([c:10]5[H:56])[H:55])[H:54])[H:53])[H:60])[H:59])[H:58])[H:57])[H:7])[H:74])[H:73].[H:84][C:48]1([C:52]([C:51]([N:6]([C:50]([C:49]1([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:85]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('6\tsp3\tNone\t2', '38\tsigma\t39\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
n_N > σ^*_O-C C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)[O:20][CH2:21]c2ccc(cc2)OC)NC(=O)OCC3c4ccccc4-c5c3cccc5.C1CC[NH:10]CC1>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)[O:20][NH+:10]2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)[CH2-:21] 10=20;20,21=21
7969

---

[H:72][c:33]1[c:34]([c:35]([c:30]([c:31]([c:32]1[H:71])[H:70])[C:29]([H:68])([H:69])[C@:27]([H:28])([C:36](=[O:37])[O:38][C:39]([H:75])([H:76])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:77])[H:78])[O:46][C:47]([H:81])([H:82])[H:83])[H:79])[H:80])[N:26]([H:67])[C:24](=[O:25])[C@@:21]([H:22])([C:23]([H:64])([H:65])[H:66])[N:20]([H:63])[C:18](=[O:19])[O:3][C:2]([H:61])([H:62])[C:1]3([c:13]4[c:14]([c:15]([c:16]([c:17]([c:12]4-[c:11]5[c:4]3[c:5]([c:8]([c:9]([c:10]5[H:56])[H:55])[H:54])[H:53])[H:60])[H:59])[H:58])[H:57])[H:7])[H:74])[H:73].[H:84][C:48]1([C:52]([C:51]([N:6]([C:50]([C:49]1([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:85]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('11\tpi\t4\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-[c:10]3[c:11]1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC.C1CCNCC1>>[H:20][c:10]-1cccc[c+:11][C:21](=[CH2:22])c2c1cccc2.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:23].C1CCNCC1 10,11=10,20;20,21=21,22;22,23=23
7969

---

[H:72][c:33]1[c:34]([c:35]([c:30]([c:31]([c:32]1[H:71])[H:70])[C:29]([H:68])([H:69])[C@:27]([H:28])([C:36](=[O:37])[O:38][C:39]([H:75])([H:76])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:77])[H:78])[O:46][C:47]([H:81])([H:82])[H:83])[H:79])[H:80])[N:26]([H:67])[C:24](=[O:25])[C@@:21]([H:22])([C:23]([H:64])([H:65])[H:66])[N:20]([H:63])[C:18](=[O:19])[O:3][C:2]([H:61])([H:62])[C:1]3([c:13]4[c:14]([c:15]([c:16]([c:17]([c:12]4-[c:11]5[c:4]3[c:5]([c:8]([c:9]([c:10]5[H:56])[H:55])[H:54])[H:53])[H:60])[H:59])[H:58])[H:57])[H:7])[H:74])[H:73].[H:84][C:48]1([C:52]([C:51]([N:6]([C:50]([C:49]1([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:85]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('16\tsigma\t17\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2cc[cH:10][cH:11]c2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC.C1CCNCC1>>[H:20][cH:10]1ccc2c([cH+:11]1)-c3ccccc3[C:21]2=[CH2:22].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:23].C1CCNCC1 10,11=10,20;20,21=21,22;22,23=23
7969

---

[H:72][c:33]1[c:34]([c:35]([c:30]([c:31]([c:32]1[H:71])[H:70])[C:29]([H:68])([H:69])[C@:27]([H:28])([C:36](=[O:37])[O:38][C:39]([H:75])([H:76])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:77])[H:78])[O:46][C:47]([H:81])([H:82])[H:83])[H:79])[H:80])[N:26]([H:67])[C:24](=[O:25])[C@@:21]([H:22])([C:23]([H:64])([H:65])[H:66])[N:20]([H:63])[C:18](=[O:19])[O:3][C:2]([H:61])([H:62])[C:1]3([c:13]4[c:14]([c:15]([c:16]([c:17]([c:12]4-[c:11]5[c:4]3[c:5]([c:8]([c:9]([c:10]5[H:56])[H:55])[H:54])[H:53])[H:60])[H:59])[H:58])[H:57])[H:7])[H:74])[H:73].[H:84][C:48]1([C:52]([C:51]([N:6]([C:50]([C:49]1([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:85]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('19\tpi\t18\t2; 20\tsigma\t63\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
σ_N-H > π_O=C > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23][C:11](=[O:10])[N:12]([H:13])[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC.C1CCNCC1>>[H+:13].[H:20][O:10][C:11](=[N:12][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3.C1CCNCC1 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
7969

---

[H:72][c:33]1[c:34]([c:35]([c:30]([c:31]([c:32]1[H:71])[H:70])[C:29]([H:68])([H:69])[C@:27]([H:28])([C:36](=[O:37])[O:38][C:39]([H:75])([H:76])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:77])[H:78])[O:46][C:47]([H:81])([H:82])[H:83])[H:79])[H:80])[N:26]([H:67])[C:24](=[O:25])[C@@:21]([H:22])([C:23]([H:64])([H:65])[H:66])[N:20]([H:63])[C:18](=[O:19])[O:3][C:2]([H:61])([H:62])[C:1]3([c:13]4[c:14]([c:15]([c:16]([c:17]([c:12]4-[c:11]5[c:4]3[c:5]([c:8]([c:9]([c:10]5[H:56])[H:55])[H:54])[H:53])[H:60])[H:59])[H:58])[H:57])[H:7])[H:74])[H:73].[H:84][C:48]1([C:52]([C:51]([N:6]([C:50]([C:49]1([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:85]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('29\tsigma\t30\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H]([CH2:10][c:11]4ccccc4)C(=O)OCc5ccc(cc5)OC.C1CCNCC1>>[H:20][CH2:10][C@H](C(=O)OCc1ccc(cc1)OC)NC(=O)[C@@H](C)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3.c1cc[c+:11]cc1.C1CCNCC1 10,11=10,20;20,21=21,22;22,23=23
7969

---

[H:72][c:33]1[c:34]([c:35]([c:30]([c:31]([c:32]1[H:71])[H:70])[C:29]([H:68])([H:69])[C@:27]([H:28])([C:36](=[O:37])[O:38][C:39]([H:75])([H:76])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:77])[H:78])[O:46][C:47]([H:81])([H:82])[H:83])[H:79])[H:80])[N:26]([H:67])[C:24](=[O:25])[C@@:21]([H:22])([C:23]([H:64])([H:65])[H:66])[N:20]([H:63])[C:18](=[O:19])[O:3][C:2]([H:61])([H:62])[C:1]3([c:13]4[c:14]([c:15]([c:16]([c:17]([c:12]4-[c:11]5[c:4]3[c:5]([c:8]([c:9]([c:10]5[H:56])[H:55])[H:54])[H:53])[H:60])[H:59])[H:58])[H:57])[H:7])[H:74])[H:73].[H:84][C:48]1([C:52]([C:51]([N:6]([C:50]([C:49]1([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:85]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('31\tsigma\t30\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](C[c:11]4cccc[cH:10]4)C(=O)OCc5ccc(cc5)OC.C1CCNCC1>>[H:20][cH:10]1cccc[c+:11]1C[C@H](C(=O)OCc2ccc(cc2)OC)NC(=O)[C@@H](C)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3.C1CCNCC1 10,11=10,20;20,21=21,22;22,23=23
7969

---

[H:72][c:33]1[c:34]([c:35]([c:30]([c:31]([c:32]1[H:71])[H:70])[C:29]([H:68])([H:69])[C@:27]([H:28])([C:36](=[O:37])[O:38][C:39]([H:75])([H:76])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:77])[H:78])[O:46][C:47]([H:81])([H:82])[H:83])[H:79])[H:80])[N:26]([H:67])[C:24](=[O:25])[C@@:21]([H:22])([C:23]([H:64])([H:65])[H:66])[N:20]([H:63])[C:18](=[O:19])[O:3][C:2]([H:61])([H:62])[C:1]3([c:13]4[c:14]([c:15]([c:16]([c:17]([c:12]4-[c:11]5[c:4]3[c:5]([c:8]([c:9]([c:10]5[H:56])[H:55])[H:54])[H:53])[H:60])[H:59])[H:58])[H:57])[H:7])[H:74])[H:73].[H:84][C:48]1([C:52]([C:51]([N:6]([C:50]([C:49]1([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:85]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('33\tsigma\t32\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](Cc4cc[cH:10][cH:11]c4)C(=O)OCc5ccc(cc5)OC.C1CCNCC1>>[H:20][cH:10]1ccc(c[cH+:11]1)C[C@H](C(=O)OCc2ccc(cc2)OC)NC(=O)[C@@H](C)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3.C1CCNCC1 10,11=10,20;20,21=21,22;22,23=23
7969

---

[H:72][c:33]1[c:34]([c:35]([c:30]([c:31]([c:32]1[H:71])[H:70])[C:29]([H:68])([H:69])[C@:27]([H:28])([C:36](=[O:37])[O:38][C:39]([H:75])([H:76])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:77])[H:78])[O:46][C:47]([H:81])([H:82])[H:83])[H:79])[H:80])[N:26]([H:67])[C:24](=[O:25])[C@@:21]([H:22])([C:23]([H:64])([H:65])[H:66])[N:20]([H:63])[C:18](=[O:19])[O:3][C:2]([H:61])([H:62])[C:1]3([c:13]4[c:14]([c:15]([c:16]([c:17]([c:12]4-[c:11]5[c:4]3[c:5]([c:8]([c:9]([c:10]5[H:56])[H:55])[H:54])[H:53])[H:60])[H:59])[H:58])[H:57])[H:7])[H:74])[H:73].[H:10084][C:10048]1([C:10052]([C:10051]([N:10006]([C:10050]([C:10049]1([H:10086])[H:10087])([H:10088])[H:10089])[H:10090])([H:10091])[H:10092])([H:10093])[H:10094])[H:10085].[H:84][C:48]1([C:52]([C:51]([N:6]([C:50]([C:49]1([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:85]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('6\tsp3\tNone\t2', '10091\tsigma\t10051\t2; 10006\tsigma\t10090\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC.C1CCNCC1.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3.C1CCNCC1 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_N-H [H:20][CH:21]1CCCC[N:22]1[H:23].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OCC3c4ccccc4-c5c3cccc5.C1CC[NH:10]CC1>>[H-:23].[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)OCC3c4ccccc4-c5c3cccc5.C1CC[N:22]=[CH:21]C1 10=20;20,21=21,22;22,23=23
7970

---

[H:58][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:57])[H:56])[C:19]([H:54])([H:55])[C@:17]([H:18])([C:26](=[O:27])[O:28][C:29]([H:61])([H:62])[c:30]2[c:35]([c:34]([c:33]([c:32]([c:31]2[H:63])[H:64])[O:36][C:37]([H:67])([H:68])[H:69])[H:65])[H:66])[N:16]([H:53])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:50])([H:51])[H:52])[N:2]([H:70])[C:4](=[O:38])[O-:3])[H:60])[H:59].[H:44][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:42])[H:43])([H:40])[H:41])([H:7])[H:39])([H:48])[H:49])([H:46])[H:47])[H:45]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '13\tsigma\t12\t2; 14\tpi\t15\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
n_O > σ_N-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12].C1CC[NH2+]CC1>>[H:20][NH:10][C@@:21](=[C:22](N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[O-:23])C.C1CC[NH2+]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21,22;22,23=23
7972

---

[H:58][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:57])[H:56])[C:19]([H:54])([H:55])[C@:17]([H:18])([C:26](=[O:27])[O:28][C:29]([H:61])([H:62])[c:30]2[c:35]([c:34]([c:33]([c:32]([c:31]2[H:63])[H:64])[O:36][C:37]([H:67])([H:68])[H:69])[H:65])[H:66])[N:16]([H:53])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:50])([H:51])[H:52])[N:2]([H:70])[C:4](=[O:38])[O-:3])[H:60])[H:59].[H:44][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:42])[H:43])([H:40])[H:41])([H:7])[H:39])([H:48])[H:49])([H:46])[H:47])[H:45]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '56\tsigma\t21\t2; 20\tpi\t25\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
n_O > σ_N-C > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[cH:23][c:22]1C[C@H](C(=O)OCc2ccc(cc2)OC)NC(=O)[C@@H](C)[NH:10][C:11](=O)[O-:12].C1CC[NH2+]CC1>>[H:20][NH:10][C@H](C)C(=O)N[C@H](C[c:22]=[c:21]c=cc=[cH-:23])C(=O)OCc1ccc(cc1)OC.C1CC[NH2+]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21,22;22,23=23
7972

---

[H:58][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:57])[H:56])[C:19]([H:54])([H:55])[C@:17]([H:18])([C:26](=[O:27])[O:28][C:29]([H:61])([H:62])[c:30]2[c:35]([c:34]([c:33]([c:32]([c:31]2[H:63])[H:64])[O:36][C:37]([H:67])([H:68])[H:69])[H:65])[H:66])[N:16]([H:53])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:50])([H:51])[H:52])[N:2]([H:70])[C:4](=[O:38])[O-:3])[H:60])[H:59].[H:44][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:42])[H:43])([H:40])[H:41])([H:7])[H:39])([H:48])[H:49])([H:46])[H:47])[H:45]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '25\tpi\t20\t2; 21\tpi\t22\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
n_O > σ_N-C > π^*_C-C > π^*_C-C C[C@H](C(=O)N[C@H](C[c:21]1[cH:20]cc[cH:23][cH:22]1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12].C1CC[NH2+]CC1>>[cH-:23]=cc=[cH:20][NH:10][C@H](C)C(=O)N[C@H](C[c:21]=[cH:22])C(=O)OCc1ccc(cc1)OC.C1CC[NH2+]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21,22;22,23=23
7972

---

[H:58][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:57])[H:56])[C:19]([H:54])([H:55])[C@:17]([H:18])([C:26](=[O:27])[O:28][C:29]([H:61])([H:62])[c:30]2[c:35]([c:34]([c:33]([c:32]([c:31]2[H:63])[H:64])[O:36][C:37]([H:67])([H:68])[H:69])[H:65])[H:66])[N:16]([H:53])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:50])([H:51])[H:52])[N:2]([H:70])[C:4](=[O:38])[O-:3])[H:60])[H:59].[H:44][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:42])[H:43])([H:40])[H:41])([H:7])[H:39])([H:48])[H:49])([H:46])[H:47])[H:45]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '22\tsigma\t23\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
n_O > σ_N-C > σ^*_C:C C[C@H](C(=O)N[C@H](Cc1cc[cH:21][cH:20]c1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12].C1CC[NH2+]CC1>>C[C@@H]1C(=O)N[C@H](Cc2cc[cH-:21][cH:20](c2)[NH:10]1)C(=O)OCc3ccc(cc3)OC.C1CC[NH2+]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
7972

---

[H:58][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:57])[H:56])[C:19]([H:54])([H:55])[C@:17]([H:18])([C:26](=[O:27])[O:28][C:29]([H:61])([H:62])[c:30]2[c:35]([c:34]([c:33]([c:32]([c:31]2[H:63])[H:64])[O:36][C:37]([H:67])([H:68])[H:69])[H:65])[H:66])[N:16]([H:53])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:50])([H:51])[H:52])[N:2]([H:70])[C:4](=[O:38])[O-:3])[H:60])[H:59].[H:44][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:42])[H:43])([H:40])[H:41])([H:7])[H:39])([H:48])[H:49])([H:46])[H:47])[H:45]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '25\tsigma\t24\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
n_O > σ_N-C > σ^*_C:C C[C@H](C(=O)N[C@H](Cc1[cH:20][cH:21]ccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12].C1CC[NH2+]CC1>>C[C@@H]1C(=O)N[C@H](Cc2ccc[cH-:21][cH:20]2[NH:10]1)C(=O)OCc3ccc(cc3)OC.C1CC[NH2+]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
7972

---

[H:58][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:57])[H:56])[C:19]([H:54])([H:55])[C@:17]([H:18])([C:26](=[O:27])[O:28][C:29]([H:61])([H:62])[c:30]2[c:35]([c:34]([c:33]([c:32]([c:31]2[H:63])[H:64])[O:36][C:37]([H:67])([H:68])[H:69])[H:65])[H:66])[N:16]([H:53])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:50])([H:51])[H:52])[N:2]([H:70])[C:4](=[O:38])[O-:3])[H:60])[H:59].[H:44][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:42])[H:43])([H:40])[H:41])([H:7])[H:39])([H:48])[H:49])([H:46])[H:47])[H:45]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '25\tpi\t20\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
n_O > σ_N-C > π^*_C-C C[C@H](C(=O)N[C@H](C[c:21]1[cH:20]cccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12].C1CC[NH2+]CC1>>C[C@@H]1C(=O)N[C@H](C[c-:21]cccc[cH:20][NH:10]1)C(=O)OCc2ccc(cc2)OC.C1CC[NH2+]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
7972

---

[H:58][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:57])[H:56])[C:19]([H:54])([H:55])[C@:17]([H:18])([C:26](=[O:27])[O:28][C:29]([H:61])([H:62])[c:30]2[c:35]([c:34]([c:33]([c:32]([c:31]2[H:63])[H:64])[O:36][C:37]([H:67])([H:68])[H:69])[H:65])[H:66])[N:16]([H:53])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:50])([H:51])[H:52])[N:2]([H:70])[C:4](=[O:38])[O-:3])[H:60])[H:59].[H:44][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:42])[H:43])([H:40])[H:41])([H:7])[H:39])([H:48])[H:49])([H:46])[H:47])[H:45]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '29\tsigma\t28\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
n_O > σ_N-C > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)[O:21][CH2:20]c2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12].C1CC[NH2+]CC1>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)[O-:21])[NH:10][CH2:20]c2ccc(cc2)OC.C1CC[NH2+]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
7972

---

[H:58][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:57])[H:56])[C:19]([H:54])([H:55])[C@:17]([H:18])([C:26](=[O:27])[O:28][C:29]([H:61])([H:62])[c:30]2[c:35]([c:34]([c:33]([c:32]([c:31]2[H:63])[H:64])[O:36][C:37]([H:67])([H:68])[H:69])[H:65])[H:66])[N:16]([H:53])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:50])([H:51])[H:52])[N:2]([H:70])[C:4](=[O:38])[O-:3])[H:60])[H:59].[H:44][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:42])[H:43])([H:40])[H:41])([H:7])[H:39])([H:48])[H:49])([H:46])[H:47])[H:45]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '33\tpi\t34\t2; 35\tsigma\t66\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
n_O > σ_N-C > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][c:20](ccc1COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)[NH:10][C:11](=O)[O-:12])OC.C1CC[NH2+]CC1>>[H-:23].[cH:21]=[c:22]c1cc[c:20]([NH:10][C@@H](C(=O)N[C@@H](C(=O)OC1)Cc2ccccc2)C)OC.C1CC[NH2+]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21,22;22,23=23
7972

---

[H:58][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:57])[H:56])[C:19]([H:54])([H:55])[C@:17]([H:18])([C:26](=[O:27])[O:28][C:29]([H:61])([H:62])[c:30]2[c:35]([c:34]([c:33]([c:32]([c:31]2[H:63])[H:64])[O:36][C:37]([H:67])([H:68])[H:69])[H:65])[H:66])[N:16]([H:53])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:50])([H:51])[H:52])[N:2]([H:70])[C:4](=[O:38])[O-:3])[H:60])[H:59].[H:44][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:42])[H:43])([H:40])[H:41])([H:7])[H:39])([H:48])[H:49])([H:46])[H:47])[H:45]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '37\tsigma\t36\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
n_O > σ_N-C > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)[O:21][CH3:20])[NH:10][C:11](=O)[O-:12].C1CC[NH2+]CC1>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)[O-:21])[NH:10][CH3:20].C1CC[NH2+]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
7972

---

[H:58][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:57])[H:56])[C:19]([H:54])([H:55])[C@:17]([H:18])([C:26](=[O:27])[O:28][C:29]([H:61])([H:62])[c:30]2[c:35]([c:34]([c:33]([c:32]([c:31]2[H:63])[H:64])[O:36][C:37]([H:67])([H:68])[H:69])[H:65])[H:66])[N:16]([H:53])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:50])([H:51])[H:52])[N:2]([H:70])[C:4](=[O:38])[O-:3])[H:60])[H:59].[H:44][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:42])[H:43])([H:40])[H:41])([H:7])[H:39])([H:48])[H:49])([H:46])[H:47])[H:45]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '50\tsigma\t11\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
n_O > σ_N-C > σ^*_H-C [H:20][CH2:21][C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12].C1CC[NH2+]CC1>>[H:20][NH:10][C@H]([CH2-:21])C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C1CC[NH2+]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
7972

---

[H:58][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:57])[H:56])[C:19]([H:54])([H:55])[C@:17]([H:18])([C:26](=[O:27])[O:28][C:29]([H:61])([H:62])[c:30]2[c:35]([c:34]([c:33]([c:32]([c:31]2[H:63])[H:64])[O:36][C:37]([H:67])([H:68])[H:69])[H:65])[H:66])[N:16]([H:53])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:50])([H:51])[H:52])[N:2]([H:70])[C:4](=[O:38])[O-:3])[H:60])[H:59].[H:44][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:42])[H:43])([H:40])[H:41])([H:7])[H:39])([H:48])[H:49])([H:46])[H:47])[H:45]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '61\tsigma\t29\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
n_O > σ_N-C > σ^*_H-C [H:20][CH:21](c1ccc(cc1)OC)OC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)[NH:10][C:11](=O)[O-:12].C1CC[NH2+]CC1>>[H:20][NH:10][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)O[CH-:21]c2ccc(cc2)OC.C1CC[NH2+]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
7972

---

[H:58][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:57])[H:56])[C:19]([H:54])([H:55])[C@:17]([H:18])([C:26](=[O:27])[O:28][C:29]([H:61])([H:62])[c:30]2[c:35]([c:34]([c:33]([c:32]([c:31]2[H:63])[H:64])[O:36][C:37]([H:67])([H:68])[H:69])[H:65])[H:66])[N:16]([H:53])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:50])([H:51])[H:52])[N:2]([H:70])[C:4](=[O:38])[O-:3])[H:60])[H:59].[H:44][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:42])[H:43])([H:40])[H:41])([H:7])[H:39])([H:48])[H:49])([H:46])[H:47])[H:45]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('25\tpi\t20\t2; 19\tsigma\t54\t2', '7\tsigma\t6\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
σ_C-H > π_C-C > σ^*_H-N [H:13][CH:12]([c:11]1[cH:10]cccc1)[C@H](C(=O)OCc2ccc(cc2)OC)NC(=O)[C@@H](C)NC(=O)[O-].[H:20][NH+:21]1CCCCC1>>[H+:13].[H:20][cH:10]=cc=cc=[c:11]=[CH:12][C@H](C(=O)OCc1ccc(cc1)OC)NC(=O)[C@@H](C)NC(=O)[O-].C1CC[NH:21]CC1 10,11=10,20;12,13=11,12;20,21=21
7972

---

[H:58][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:57])[H:56])[C:19]([H:54])([H:55])[C@:17]([H:18])([C:26](=[O:27])[O:28][C:29]([H:61])([H:62])[c:30]2[c:35]([c:34]([c:33]([c:32]([c:31]2[H:63])[H:64])[O:36][C:37]([H:67])([H:68])[H:69])[H:65])[H:66])[N:16]([H:53])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:50])([H:51])[H:52])[N:2]([H:70])[C:4](=[O:38])[O-:3])[H:60])[H:59].[H:44][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:42])[H:43])([H:40])[H:41])([H:7])[H:39])([H:48])[H:49])([H:46])[H:47])[H:45]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('31\tpi\t32\t2', '7\tsigma\t6\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
π_C-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc([cH:11][cH:10]2)OC)NC(=O)[O-]>>[H:20][cH:10]=c(c=cc(=[cH+:11])OC)COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[O-].C1CC[NH:21]CC1 10,11=10,20;20,21=21
7972

---

[H:58][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:57])[H:56])[C:19]([H:54])([H:55])[C@:17]([H:18])([C:26](=[O:27])[O:28][C:29]([H:61])([H:62])[c:30]2[c:35]([c:34]([c:33]([c:32]([c:31]2[H:63])[H:64])[O:36][C:37]([H:67])([H:68])[H:69])[H:65])[H:66])[N:16]([H:53])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:50])([H:51])[H:52])[N:2]([H:70])[C:4](=[O:38])[O-:3])[H:60])[H:59].[H:44][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:42])[H:43])([H:40])[H:41])([H:7])[H:39])([H:48])[H:49])([H:46])[H:47])[H:45]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('37\tsigma\t36\t2', '7\tsigma\t6\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
σ_C-O > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)[O:11][CH3:10])NC(=O)[O-]>>[H:20][CH3:10].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)[O+:11])NC(=O)[O-].C1CC[NH:21]CC1 10,11=10,20;20,21=21
7972

---

[H:58][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:57])[H:56])[C:19]([H:54])([H:55])[C@:17]([H:18])([C:26](=[O:27])[O:28][C:29]([H:61])([H:62])[c:30]2[c:35]([c:34]([c:33]([c:32]([c:31]2[H:63])[H:64])[O:36][C:37]([H:67])([H:68])[H:69])[H:65])[H:66])[N:16]([H:53])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:50])([H:51])[H:52])[N:2]([H:70])[C:4](=[O:38])[O-:3])[H:60])[H:59].[H:44][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:42])[H:43])([H:40])[H:41])([H:7])[H:39])([H:48])[H:49])([H:46])[H:47])[H:45]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('57\tsigma\t22\t2', '7\tsigma\t6\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-N [H:10][c:11]1cccc(c1)C[C@H](C(=O)OCc2ccc(cc2)OC)NC(=O)[C@@H](C)NC(=O)[O-].[H:20][NH+:21]1CCCCC1>>[H:10][H:20].C[C@H](C(=O)N[C@H](Cc1ccc[c+:11]c1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-].C1CC[NH:21]CC1 10,11=10,20;20,21=21
7972

---

[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 13\tsigma\t12\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C:C [H:20][C:21]1(c2ccccc2-[c:23]3[c:22]1cccc3)COC(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OC[C:21]2=[c:22]3cccc[c-:23]3-c4c2cccc4 10=20;20,21=21,22;22,23=23
7975

---

[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('6\tsp3\tNone\t2', '20\tsigma\t59\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
n_N > σ^*_N-H [H:21][N:20]([C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)C(=O)OCC2c3ccccc3-c4c2cccc4.C1CC[NH:10]CC1>>[H-:21].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[N:20](C(=O)OCC2c3ccccc3-c4c2cccc4)[NH+:10]5CCCCC5 10=20;20,21=21
7975

---

[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('6\tsp3\tNone\t2', '60\tsigma\t23\t2; 21\tsigma\t20\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-N [H:20][CH2:21][C@H:22](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:23]C(=O)OCC2c3ccccc3-c4c2cccc4.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.COc1ccc(cc1)COC(=O)[C@@H](CCO)NC(=O)[C@@H:22]=[CH2:21].c1ccc2c(c1)-c3ccccc3C2COC(=O)[NH-:23] 10=20;20,21=21,22;22,23=23
7975

---

[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('6\tsp3\tNone\t2', '25\tpi\t24\t2; 21\tsigma\t20\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
n_N > π^*_O=C > σ^*_C-N C[C@H:22]([C:21](=[O:20])N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:23]C(=O)OCC2c3ccccc3-c4c2cccc4.C1CC[NH:10]CC1>>C[C@@H:22]=[C:21](N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[O:20][NH+:10]2CCCCC2.c1ccc2c(c1)-c3ccccc3C2COC(=O)[NH-:23] 10=20;20,21=21,22;22,23=23
7975

---

[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('6\tsp3\tNone\t2', '29\tsigma\t27\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C C[C@H](C(=O)N[C@H:21]([CH2:20]CO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CC[NH:10]CC1>>C[C@H](C(=O)N[C@H-:21]C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CC[NH+:10](CC1)[CH2:20]CO 10=20;20,21=21
7975

---

[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('6\tsp3\tNone\t2', '34\tsigma\t32\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
n_N > σ^*_O-C C[C@H](C(=O)N[C@H](CCO)[C:21](=O)[O:20]Cc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CC[NH:10]CC1>>C[C@H](C(=O)N[C@H](CCO)[C-:21]=O)NC(=O)OCC1c2ccccc2-c3c1cccc3.COc1ccc(cc1)C[O:20][NH+:10]2CCCCC2 10=20;20,21=21
7975

---

[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('6\tsp3\tNone\t2', '72\tsigma\t38\t2; 39\tsigma\t42\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-O [H:20][c:21]1cc(cc[c:22]1[O:23]C)COC(=O)[C@@H](CCO)NC(=O)[C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1cc[c:22][c:21]c1)NC(=O)OCC2c3ccccc3-c4c2cccc4.C[O-:23] 10=20;20,21=21,22;22,23=23
7975

---

[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('9\tsigma\t8\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2c[cH:11][cH:10]cc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CCNCC1>>[H:20][cH:10]=cc-1c([C:21](=[CH2:22])c2c1cccc2)c=[cH+:11].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].C1CCNCC1 10,11=10,20;20,21=21,22;22,23=23
7975

---

[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('4\tpi\t11\t2; 12\tsigma\t13\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
σ_C:C > π_C:C > σ^*_H-C > σ^*_C-O [H:20][C:21]1([c:10]2cccc[c:11]2-[c:12]3[c:13]1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CCNCC1>>[H:20][c:10]12cccc[c:11]1=[c:12]3cccc[c+:13]3[C:21]2=[CH2:22].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].C1CCNCC1 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
7975

---

[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('20\tsigma\t18\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
σ_N-C > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23][C:11](=O)[NH:10][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CCNCC1>>[H:20][NH:10][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC.[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3.C1CCNCC1.[C+:11](=O)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
7975

---

[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('24\tsigma\t26\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
σ_C-N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)[C:10](=O)[NH:11][C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CCNCC1>>[H:20][C:10](=O)[C@@H](C)NC(=O)[O-:23].COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH+:11].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3.C1CCNCC1 10,11=10,20;20,21=21,22;22,23=23
7975

---

[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('33\tsp2\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=[O:10])OCc4ccc(cc4)OC.C1CCNCC1>>[H:20][O+:10]=C([C@@H](CCO)NC(=O)[C@@H](C)NC(=O)[O-:23])OCc1ccc(cc1)OC.[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3.C1CCNCC1 10=20;20,21=21,22;22,23=23
7975

---

[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('33\tpi\t32\t2; 34\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
n_O > π_O=C > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)[C:11](=[O:10])[O:12]Cc4ccc(cc4)OC.C1CCNCC1>>[H:20][O:10][C:11](=[O+:12]Cc1ccc(cc1)OC)[C@@H](CCO)NC(=O)[C@@H](C)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3.C1CCNCC1 10,11=10,20;12=11;20,21=21,22;22,23=23
7975

---

[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('42\tsigma\t43\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)[O:10][CH3:11].C1CCNCC1>>[H:20][O:10]c1ccc(cc1)COC(=O)[C@@H](CCO)NC(=O)[C@@H](C)NC(=O)[O-:23].[CH3+:11].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3.C1CCNCC1 10,11=10,20;20,21=21,22;22,23=23
7975

---

[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('84\tsigma\t6\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
σ_H-N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.[H:10][N:11]1CCCCC1>>[H:20][H:10].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3.C1CC[N+:11]CC1 10,11=10,20;20,21=21,22;22,23=23
7975

---

[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:10078][C:10044]1([C:10048]([C:10047]([N:10006]([C:10046]([C:10045]1([H:10080])[H:10081])([H:10082])[H:10083])[H:10084])([H:10085])[H:10086])([H:10087])[H:10088])[H:10079].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]
('6\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2') ('6\tsp3\tNone\t2', '10085\tsigma\t10047\t2; 10006\tsigma\t10084\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CCNCC1.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3.C1CCNCC1 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_N-H [H:20][CH:21]1CCCC[N:22]1[H:23].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CC[NH:10]CC1>>[H-:23].[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CC[N:22]=[CH:21]C1 10=20;20,21=21,22;22,23=23
7976

---

[H:57][c:27]1[c:28]([c:29]([c:30]([c:31]([c:26]1[C:25]([H:55])([H:56])[O:24][C:22](=[O:23])[C@@:17]([H:18])([C:19]([H:50])([H:51])[C:20]([H:52])([H:53])[O:21][H:54])[N:16]([H:49])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:46])([H:47])[H:48])[N:2]([H:64])[C:4](=[O:34])[O-:3])[H:60])[H:59])[O:32][C:33]([H:61])([H:62])[H:63])[H:58].[H:40][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:38])[H:39])([H:36])[H:37])([H:7])[H:35])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '18\tsigma\t17\t2; 16\tsigma\t49\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
n_O > σ_N-C > σ^*_H-C > σ^*_N-H [H:20][C@@:21](CCO)(C(=O)OCc1ccc(cc1)OC)[N:22]([H:23])C(=O)[C@@H](C)[NH:10][C:11](=O)[O-:12].C1CC[NH2+]CC1>>[H-:23].[H:20][NH:10][C@H](C)C(=O)[N:22]=[C@:21](CCO)C(=O)OCc1ccc(cc1)OC.C1CC[NH2+]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21,22;22,23=23
7978

---

[H:57][c:27]1[c:28]([c:29]([c:30]([c:31]([c:26]1[C:25]([H:55])([H:56])[O:24][C:22](=[O:23])[C@@:17]([H:18])([C:19]([H:50])([H:51])[C:20]([H:52])([H:53])[O:21][H:54])[N:16]([H:49])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:46])([H:47])[H:48])[N:2]([H:64])[C:4](=[O:34])[O-:3])[H:60])[H:59])[O:32][C:33]([H:61])([H:62])[H:63])[H:58].[H:40][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:38])[H:39])([H:36])[H:37])([H:7])[H:35])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '25\tsigma\t55\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
n_O > σ_N-C > σ^*_C-H [H:21][CH:20](c1ccc(cc1)OC)OC(=O)[C@@H](CCO)NC(=O)[C@@H](C)[NH:10][C:11](=O)[O-:12].C1CC[NH2+]CC1>>[H-:21].C[C@@H]1C(=O)N[C@@H](C(=O)O[CH:20]([NH:10]1)c2ccc(cc2)OC)CCO.C1CC[NH2+]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
7978

---

[H:57][c:27]1[c:28]([c:29]([c:30]([c:31]([c:26]1[C:25]([H:55])([H:56])[O:24][C:22](=[O:23])[C@@:17]([H:18])([C:19]([H:50])([H:51])[C:20]([H:52])([H:53])[O:21][H:54])[N:16]([H:49])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:46])([H:47])[H:48])[N:2]([H:64])[C:4](=[O:34])[O-:3])[H:60])[H:59])[O:32][C:33]([H:61])([H:62])[H:63])[H:58].[H:40][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:38])[H:39])([H:36])[H:37])([H:7])[H:35])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '27\tsigma\t26\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
n_O > σ_N-C > σ^*_C:C C[C@H](C(=O)N[C@H](CCO)C(=O)OC[c:21]1[cH:20]cc(cc1)OC)[NH:10][C:11](=O)[O-:12].C1CC[NH2+]CC1>>C[C@@H]1C(=O)N[C@@H](C(=O)OC[c-:21]2ccc(c[cH:20]2[NH:10]1)OC)CCO.C1CC[NH2+]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
7978

---

[H:57][c:27]1[c:28]([c:29]([c:30]([c:31]([c:26]1[C:25]([H:55])([H:56])[O:24][C:22](=[O:23])[C@@:17]([H:18])([C:19]([H:50])([H:51])[C:20]([H:52])([H:53])[O:21][H:54])[N:16]([H:49])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:46])([H:47])[H:48])[N:2]([H:64])[C:4](=[O:34])[O-:3])[H:60])[H:59])[O:32][C:33]([H:61])([H:62])[H:63])[H:58].[H:40][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:38])[H:39])([H:36])[H:37])([H:7])[H:35])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('12\tsigma\t11\t2', '7\tsigma\t6\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.[CH3:11][C@H:10](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-]>>[H][C@@:10]([H:20])(C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-].[CH3+:11].C1CC[NH:21]CC1 10,11=10,20;20,21=21
7978

---

[H:57][c:27]1[c:28]([c:29]([c:30]([c:31]([c:26]1[C:25]([H:55])([H:56])[O:24][C:22](=[O:23])[C@@:17]([H:18])([C:19]([H:50])([H:51])[C:20]([H:52])([H:53])[O:21][H:54])[N:16]([H:49])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:46])([H:47])[H:48])[N:2]([H:64])[C:4](=[O:34])[O-:3])[H:60])[H:59])[O:32][C:33]([H:61])([H:62])[H:63])[H:58].[H:40][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:38])[H:39])([H:36])[H:37])([H:7])[H:35])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('14\tsigma\t12\t2', '7\tsigma\t6\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H:11]([C:10](=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-]>>[H:20][C:10](=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC.C[C@H+:11]NC(=O)[O-].C1CC[NH:21]CC1 10,11=10,20;20,21=21
7978

---

[H:57][c:27]1[c:28]([c:29]([c:30]([c:31]([c:26]1[C:25]([H:55])([H:56])[O:24][C:22](=[O:23])[C@@:17]([H:18])([C:19]([H:50])([H:51])[C:20]([H:52])([H:53])[O:21][H:54])[N:16]([H:49])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:46])([H:47])[H:48])[N:2]([H:64])[C:4](=[O:34])[O-:3])[H:60])[H:59])[O:32][C:33]([H:61])([H:62])[H:63])[H:58].[H:40][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:38])[H:39])([H:36])[H:37])([H:7])[H:35])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('31\tpi\t26\t2; 25\tsigma\t24\t2', '7\tsigma\t6\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
σ_C-O > π_C-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)[O:13][CH2:12][c:11]1ccc(c[cH:10]1)OC)NC(=O)[O-]>>[H:20][cH:10]=cc(=cc=[c:11]=[CH2:12])OC.C[C@H](C(=O)N[C@H](CCO)C(=O)[O+:13])NC(=O)[O-].C1CC[NH:21]CC1 10,11=10,20;12,13=11,12;20,21=21
7978

---

[H:10057][c:10027]1[c:10028]([c:10029]([c:10030]([c:10031]([c:10026]1[C:10025]([H:10055])([H:10056])[O:10024][C:10022](=[O:10023])[C@@:10017]([H:10018])([C:10019]([H:10050])([H:10051])[C:10020]([H:10052])([H:10053])[O:10021][H:10054])[N:10016]([H:10049])[C:10014](=[O:10015])[C@@:10012]([H:10013])([C:10011]([H:10046])([H:10047])[H:10048])[N:10002]([H:10064])[C:10004](=[O:10034])[O-:10003])[H:10060])[H:10059])[O:10032][C:10033]([H:10061])([H:10062])[H:10063])[H:10058].[H:57][c:27]1[c:28]([c:29]([c:30]([c:31]([c:26]1[C:25]([H:55])([H:56])[O:24][C:22](=[O:23])[C@@:17]([H:18])([C:19]([H:50])([H:51])[C:20]([H:52])([H:53])[O:21][H:54])[N:16]([H:49])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:46])([H:47])[H:48])[N:2]([H:64])[C:4](=[O:34])[O-:3])[H:60])[H:59])[O:32][C:33]([H:61])([H:62])[H:63])[H:58].[H:40][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:38])[H:39])([H:36])[H:37])([H:7])[H:35])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '10004\tpi\t10034\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-].C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
n_O > σ_N-C > π^*_C=O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C:20](=[O:21])[O-].C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:10][C:11](=O)[O-:12].C1CC[NH2+]CC1>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C:20]([NH:10][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc2ccc(cc2)OC)([O-:21])[O-].C1CC[NH2+]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
7979

---

[H:57][c:27]1[c:28]([c:29]([c:30]([c:31]([c:26]1[C:25]([H:55])([H:56])[O:24][C:22](=[O:23])[C@@:17]([H:18])([C:19]([H:50])([H:51])[C:20]([H:52])([H:53])[O:21][H:54])[N:16]([H:49])[C:14](=[O:15])[C@@:12]([H:13])([C:11]([H:46])([H:47])[H:48])[N:2]([H:64])[C:4](=[O:34])[O-:3])[H:60])[H:59])[O:32][C:33]([H:61])([H:62])[H:63])[H:58].[H:10040][C:10008]1([C:10009]([C:10010]([N+:10006]([C:10001]([C:10005]1([H:10038])[H:10039])([H:10036])[H:10037])([H:10007])[H:10035])([H:10044])[H:10045])([H:10042])[H:10043])[H:10041].[H:40][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:38])[H:39])([H:36])[H:37])([H:7])[H:35])([H:44])[H:45])([H:42])[H:43])[H:41]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('10006\tsigma\t10007\t2', '7\tsigma\t6\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:10][C:11](=O)[O-:12].C1CC[NH2+]CC1>>[H:20][NH:10][C@H](C)C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC.C1CC[NH2+]CC1.C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
σ_N-H > σ^*_H-N [H:11][NH+:10]1CCCCC1.[H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-]>>[H+:11].[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-].C1CC[NH:21]CC1 10,11=10,20;20,21=21
7980

---

[H:31][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:29])[H:30])([H:27])[H:28])([H:7])[H:26])([H:35])[H:36])([H:33])[H:34])[H:32].[H:37][C:11]([H:38])([H:39])[C@:12]([H:13])([C:14](=[O:15])[N:16]([H:40])[C@@:17]([H:18])([C:22](=[O:23])[O-:24])[C:19]([H:41])([H:42])[C:20]([H:43])([H:44])[O:21][H:45])[N:2]([H:46])[C:4](=[O:25])[O-:3]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '16\tsigma\t14\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](CCO)C(=O)[O-].C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
n_O > σ_N-C > σ^*_N-C C[C@H]([C:21](=O)[NH:20][C@H](CCO)C(=O)[O-])[NH:10][C:11](=O)[O-:12].C1CC[NH2+]CC1>>C[C@H]([C-:21]=O)[NH:10][NH:20][C@H](CCO)C(=O)[O-].C1CC[NH2+]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
7981

---

[H:31][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:29])[H:30])([H:27])[H:28])([H:7])[H:26])([H:35])[H:36])([H:33])[H:34])[H:32].[H:37][C:11]([H:38])([H:39])[C@:12]([H:13])([C:14](=[O:15])[N:16]([H:40])[C@@:17]([H:18])([C:22](=[O:23])[O-:24])[C:19]([H:41])([H:42])[C:20]([H:43])([H:44])[O:21][H:45])[N:2]([H:46])[C:4](=[O:25])[O-:3]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('1\tsigma\t27\t2', '7\tsigma\t6\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](CCO)C(=O)[O-].C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_H-N [H:11][CH:10]1CCCC[NH+:21]1[H:20].C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])NC(=O)[O-]>>[H+:11].[H:20][CH:10]1CCCC[NH:21]1.C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])NC(=O)[O-] 10,11=10,20;20,21=21
7981

---

[H:31][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:29])[H:30])([H:27])[H:28])([H:7])[H:26])([H:35])[H:36])([H:33])[H:34])[H:32].[H:37][C:11]([H:38])([H:39])[C@:12]([H:13])([C:14](=[O:15])[N:16]([H:40])[C@@:17]([H:18])([C:22](=[O:23])[O-:24])[C:19]([H:41])([H:42])[C:20]([H:43])([H:44])[O:21][H:45])[N:2]([H:46])[C:4](=[O:25])[O-:3]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('11\tsigma\t12\t2', '7\tsigma\t6\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](CCO)C(=O)[O-].C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.[CH3:10][C@H:11](C(=O)N[C@H](CCO)C(=O)[O-])NC(=O)[O-]>>[H:20][CH3:10].C1CC[NH:21]CC1.C(CO)[C@H](C(=O)[O-])NC(=O)[C@@H+:11]NC(=O)[O-] 10,11=10,20;20,21=21
7981

---

[H:31][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:29])[H:30])([H:27])[H:28])([H:7])[H:26])([H:35])[H:36])([H:33])[H:34])[H:32].[H:37][C:11]([H:38])([H:39])[C@:12]([H:13])([C:14](=[O:15])[N:16]([H:40])[C@@:17]([H:18])([C:22](=[O:23])[O-:24])[C:19]([H:41])([H:42])[C:20]([H:43])([H:44])[O:21][H:45])[N:2]([H:46])[C:4](=[O:25])[O-:3]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('15\tpi\t14\t2; 12\tsigma\t11\t2', '7\tsigma\t6\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](CCO)C(=O)[O-].C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
σ_C-C > π_O=C > σ^*_H-N [H:20][NH+:21]1CCCCC1.[CH3:13][C@H:12]([C:11](=[O:10])N[C@H](CCO)C(=O)[O-])NC(=O)[O-]>>[H:20][O:10][C:11](=[C@@H:12]NC(=O)[O-])N[C@H](CCO)C(=O)[O-].[CH3+:13].C1CC[NH:21]CC1 10,11=10,20;12,13=11,12;20,21=21
7981

---

[H:31][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:29])[H:30])([H:27])[H:28])([H:7])[H:26])([H:35])[H:36])([H:33])[H:34])[H:32].[H:37][C:11]([H:38])([H:39])[C@:12]([H:13])([C:14](=[O:15])[N:16]([H:40])[C@@:17]([H:18])([C:22](=[O:23])[O-:24])[C:19]([H:41])([H:42])[C:20]([H:43])([H:44])[O:21][H:45])[N:2]([H:46])[C:4](=[O:25])[O-:3]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('13\tsigma\t12\t2', '7\tsigma\t6\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](CCO)C(=O)[O-].C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-N [H:10][C@@:11](C)(C(=O)N[C@H](CCO)C(=O)[O-])NC(=O)[O-].[H:20][NH+:21]1CCCCC1>>[H:20][H:10].C[C@+:11](C(=O)N[C@H](CCO)C(=O)[O-])NC(=O)[O-].C1CC[NH:21]CC1 10,11=10,20;20,21=21
7981

---

[H:31][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:29])[H:30])([H:27])[H:28])([H:7])[H:26])([H:35])[H:36])([H:33])[H:34])[H:32].[H:37][C:11]([H:38])([H:39])[C@:12]([H:13])([C:14](=[O:15])[N:16]([H:40])[C@@:17]([H:18])([C:22](=[O:23])[O-:24])[C:19]([H:41])([H:42])[C:20]([H:43])([H:44])[O:21][H:45])[N:2]([H:46])[C:4](=[O:25])[O-:3]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('17\tsigma\t16\t2', '7\tsigma\t6\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](CCO)C(=O)[O-].C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
σ_C-N > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)[NH:11][C@H:10](CCO)C(=O)[O-])NC(=O)[O-]>>[H][C@:10]([H:20])(CCO)C(=O)[O-].C[C@H](C(=O)[NH+:11])NC(=O)[O-].C1CC[NH:21]CC1 10,11=10,20;20,21=21
7981

---

[H:31][C:8]1([C:9]([C:10]([N+:6]([C:1]([C:5]1([H:29])[H:30])([H:27])[H:28])([H:7])[H:26])([H:35])[H:36])([H:33])[H:34])[H:32].[H:37][C:11]([H:38])([H:39])[C@:12]([H:13])([C:14](=[O:15])[N:16]([H:40])[C@@:17]([H:18])([C:22](=[O:23])[O-:24])[C:19]([H:41])([H:42])[C:20]([H:43])([H:44])[O:21][H:45])[N:2]([H:46])[C:4](=[O:25])[O-:3]
('2\tsigma\t4\t2; 3\tsp3\tNone\t2', '7\tsigma\t6\t2') ('25\tpi\t4\t2', '7\tsigma\t6\t2')
n_O > σ_N-C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])[NH:10][C:11](=O)[O-:12]>>[H:20][NH:10][C@H](C)C(=O)N[C@H](CCO)C(=O)[O-].C1CC[NH:21]CC1.[C:11](=O)=[O:12] 10,11=10,20;12=11;20,21=21
π_O=C > σ^*_H-N [H:20][NH+:21]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])N[C:11](=[O:10])[O-]>>[H:20][O:10][C+:11](N[C@H](C)C(=O)N[C@H](CCO)C(=O)[O-])[O-].C1CC[NH:21]CC1 10,11=10,20;20,21=21
7981

---

[H:5][C:3]([H:6])([H:7])[C@:1]([H:4])([N:2]([H:9])[H:10])[O+:8]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '11\tsigma\t8\t2; 1\tsigma\t4\t2')
n_N > σ^*_C-O C[C@H:20]([NH2:10])[OH2+:21]>>C[C@@H:20]=[NH2+:10].[OH2:21] 10=20;20,21=21
n_N > σ^*_H-O > σ^*_C-H [H:23][C@@:22](C)([NH2:10])[OH+:21][H:20]>>[H-:23].[H:20][NH2+:10][C@:22](=[OH+:21])C 10=20;20,21=21,22;22,23=23
7987

---

[H:5][C:3]([H:6])([H:7])[C@@:1]([H:4])([N:2]([H:9])[H:10])[O+:8]([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('9\tsigma\t2\t2', '1\tsigma\t8\t2')
n_N > σ^*_C-O C[C@@H:20]([NH2:10])[OH2+:21]>>C[C@H:20]=[NH2+:10].[OH2:21] 10=20;20,21=21
σ_H-N > σ^*_C-O [H:10][NH:11][C@H:20](C)[OH2+:21]>>[H][C@@:20]([H:10])(C)[NH+:11].[OH2:21] 10,11=10,20;20,21=21
7993

---

[H:6][C:3]([H:7])([H:8])[C:1](=[O:2])[C:5]([H:9])([H:10])[H:11].[H:12][N:4]([H:13])[H:14]
('4\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t6\t2')
n_N > π^*_C=O C[C:20](=[O:21])C.[NH3:10]>>C[C:20](C)([NH3+:10])[O-:21] 10=20;20,21=21
n_N > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])C.[NH3:10]>>[H-:23].C[C:21](=[CH2:22])[O:20][NH3+:10] 10=20;20,21=21,22;22,23=23
7996

---

[H:10005][C:10003]([H:10006])([H:10007])[C:10001]([C:10004]([H:10009])([H:10010])[H:10011])([N:10002]([H:10012])[H:10013])[O+:10008]([H:10014])[H:10015].[H:5][C:3]([H:6])([H:7])[C:1]([C:4]([H:9])([H:10])[H:11])([N:2]([H:12])[H:13])[O+:8]([H:14])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('10008\tsp3\tNone\t2', '1\tsigma\t8\t2')
n_N > σ^*_C-O CC(C)(N)[OH2+].C[C:20](C)([NH2:10])[OH2+:21]>>C[C:20](=[NH2+:10])C.CC(C)(N)[OH2+].[OH2:21] 10=20;20,21=21
n_O > σ^*_C-O CC(C)(N)[OH2+:10].C[C:20](C)(N)[OH2+:21]>>CC(C)(N)[OH2+2:10][C:20](C)(C)N.[OH2:21] 10=20;20,21=21
8001

---

[H:6][C:3]([H:8])([H:9])[C:1](=[N+:2]([H:10])[H:11])[C:4]([H:12])([H:13])[H:14].[C-:7]#[N:5]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp\tNone\t2', '3\tsigma\t1\t2')
n_C > π^*_C=N C[C:20](=[NH2+:21])C.[C-:10]#N>>C[C:20](C)([C:10]#N)[NH2:21] 10=20;20,21=21
n_C > σ^*_C-C [CH3:20][C:21](=[NH2+])C.[C-:10]#N>>C[C-:21]=[NH2+].[CH3:20][C:10]#N 10=20;20,21=21
8002

---

[H:6][C:3]([H:8])([H:9])[C:1](=[N+:2]([H:10])[H:11])[C:4]([H:12])([H:13])[H:14].[C-:7]#[N:5]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp\tNone\t2', '10\tsigma\t2\t2')
n_C > π^*_C=N C[C:20](=[NH2+:21])C.[C-:10]#N>>C[C:20](C)([C:10]#N)[NH2:21] 10=20;20,21=21
n_C > σ^*_H-N [H:20][NH+:21]=C(C)C.[C-:10]#N>>[H:20][C:10]#N.CC(=[NH:21])C 10=20;20,21=21
8002

---

[H:6][C:3]([H:8])([H:9])[C:1](=[N+:2]([H:10])[H:11])[C:4]([H:12])([H:13])[H:14].[C-:7]#[N:5]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('5\tsp\tNone\t2', '1\tpi\t2\t2')
n_C > π^*_C=N C[C:20](=[NH2+:21])C.[C-:10]#N>>C[C:20](C)([C:10]#N)[NH2:21] 10=20;20,21=21
n_N > π^*_C=N C[C:20](=[NH2+:21])C.[C-]#[N:10]>>C[C:20](C)([NH2:21])[N+:10]#[C-] 10=20;20,21=21
8002

---

[H:10006][C:10003]([H:10008])([H:10009])[C:10001](=[N+:10002]([H:10010])[H:10011])[C:10004]([H:10012])([H:10013])[H:10014].[H:6][C:3]([H:8])([H:9])[C:1](=[N+:2]([H:10])[H:11])[C:4]([H:12])([H:13])[H:14].[C-:7]#[N:5]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('10002\tsigma\t10010\t2', '1\tpi\t2\t2')
n_C > π^*_C=N CC(=[NH2+])C.C[C:20](=[NH2+:21])C.[C-:10]#N>>CC(=[NH2+])C.C[C:20](C)([C:10]#N)[NH2:21] 10=20;20,21=21
σ_N-H > π^*_C=N [H:11][NH+:10]=C(C)C.C[C:20](=[NH2+:21])C.[C-]#N>>[H+:11].CC(=[NH+:10][C:20](C)(C)[NH2:21])C.[C-]#N 10,11=10,20;20,21=21
8004

---

[H:9][C:1](=[O:2])[C:3]([H:5])([H:6])[H:8].[C-:7]#[N:4]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp\tNone\t2', '9\tsigma\t1\t2')
n_C > π^*_C=O C[CH:20]=[O:21].[C-:10]#N>>C[CH:20]([C:10]#N)[O-:21] 10=20;20,21=21
n_C > σ^*_H-C [H:20][C:21](=O)C.[C-:10]#N>>[H:20][C:10]#N.C[C-:21]=O 10=20;20,21=21
8005

---

[H:13][C:7]([H:14])([H:15])[C@:8]([H:9])([C:10]#[N:11])[O-:1].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:12]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C[C@H](C#N)[O-:10]>>[H:20][O:10][C@H](C)C#N.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21](C)(C#N)[O-:10].OS(=O)(=O)O>>[H:20][O:10][C@-:21](C)C#N.OS(=O)(=O)O 10=20;20,21=21
8008

---

[H:13][C:7]([H:14])([H:15])[C@:8]([H:9])([C:10]#[N:11])[O-:1].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:12]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '10\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C[C@H](C#N)[O-:10]>>[H:20][O:10][C@H](C)C#N.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H:21]([C:20]#N)[O-:10].OS(=O)(=O)O>>C[C@@H-:21][O:10][C:20]#N.OS(=O)(=O)O 10=20;20,21=21
8008

---

[H:13][C:7]([H:14])([H:15])[C@@:8]([H:9])([C:10]#[N:11])[O-:1].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:12]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '4\tpi\t2\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C[C@@H](C#N)[O-:10]>>[H:20][O:10][C@@H](C)C#N.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=S C[C@@H](C#N)[O-:10].O[S:21](=[O:20])(=O)O>>C[C@@H](C#N)[O:10][O:20][S-:21](=O)(O)O 10=20;20,21=21
8011

---

[H:13][C:7]([H:14])([H:15])[C@@:8]([H:9])([C:10]#[N:11])[O-:1].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:12]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('8\tsigma\t7\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C[C@@H](C#N)[O-:10]>>[H:20][O:10][C@@H](C)C#N.OS(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.[CH3:11][C@@H:10](C#N)[O-]>>[H][C@@:10]([H:20])(C#N)[O-].[CH3+:11].OS(=O)(=O)[O-:21] 10,11=10,20;20,21=21
8011

---

[H:6][C:3]([H:8])([H:9])[C:1](=[O:2])[C:4]([H:10])([H:11])[H:12].[C-:7]#[N:5]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('7\tsp\tNone\t2', '3\tsigma\t1\t2')
n_C > π^*_C=O C[C:20](=[O:21])C.[C-:10]#N>>C[C:20](C)([C:10]#N)[O-:21] 10=20;20,21=21
n_C > σ^*_C-C [CH3:20][C:21](=O)C.[C-:10]#N>>C[C-:21]=O.[CH3:20][C:10]#N 10=20;20,21=21
8014

---

[H:10006][C:10003]([H:10008])([H:10009])[C:10001](=[O:10002])[C:10004]([H:10010])([H:10011])[H:10012].[H:6][C:3]([H:8])([H:9])[C:1](=[O:2])[C:4]([H:10])([H:11])[H:12].[C-:7]#[N:5]
('7\tsp\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC(=O)C.C[C:20](=[O:21])C.[C-:10]#N>>CC(=O)C.C[C:20](C)([C:10]#N)[O-:21] 10=20;20,21=21
n_O > π^*_C=O CC(=[O:10])C.C[C:20](=[O:21])C.[C-]#N>>CC(=[O+:10][C:20](C)(C)[O-:21])C.[C-]#N 10=20;20,21=21
8016

---

[H:13][C:7]([H:14])([H:15])[C:8]([C:10]#[N:11])([C:9]([H:16])([H:17])[H:18])[O-:1].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:12]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '20\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CC(C)(C#N)[O-:10]>>[H:20][O:10]C(C)(C)C#N.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]S(=O)(=O)O.CC(C)(C#N)[O-:10]>>[H-:21].CC(C)(C#N)[O:10][O:20]S(=O)(=O)O 10=20;20,21=21
8017

---

[H:13][C:7]([H:14])([H:15])[C:8]([C:10]#[N:11])([C:9]([H:16])([H:17])[H:18])[O-:1].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:12]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '7\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CC(C)(C#N)[O-:10]>>[H:20][O:10]C(C)(C)C#N.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(C)(C#N)[O-:10].OS(=O)(=O)O>>[H-:21].CC1([CH2:20][O:10]1)C#N.OS(=O)(=O)O 10=20;20,21=21
8017

---

[H:9][C:1](=[O:2])[C:3]([H:6])([H:7])[H:8].[H:10][N:5]([H:11])[O:4][H:12]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tsigma\t4\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[CH:20]=[O:21].[NH2:10]O>>C[CH:20]([NH2+:10]O)[O-:21] 10=20;20,21=21
σ_H-O > π^*_C=O [H:10][O:11]N.C[CH:20]=[O:21]>>[H:10][CH:20](C)[O-:21].N[O+:11] 10,11=10,20;20,21=21
8020

---

[H:11][C:6]([H:12])([H:13])[C@@:4]([H:5])([N+:1]([H:2])([H:10])[O:8][H:14])[O-:7].[H:15][N:3]([H:16])[O:9][H:17]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tsigma\t8\t2; 1\tsigma\t2\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](C)[O-])O.[NH2:10]O>>[H:20][NH2+:10]O.C[C@@H]([NH:21]O)[O-] 10=20;20,21=21
n_N > σ^*_H-O > σ^*_N-H [H:23][NH+:22]([C@H](C)[O-])[O:21][H:20].[NH2:10]O>>[H-:23].[H:20][NH2+:10]O.C[C@@H]([NH+:22]=[O:21])[O-] 10=20;20,21=21,22;22,23=23
8023

---

[H:11][C:6]([H:12])([H:13])[C@@:4]([H:5])([N+:1]([H:2])([H:10])[O:8][H:14])[O-:7].[H:15][N:3]([H:16])[O:9][H:17]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t6\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](C)[O-])O.[NH2:10]O>>[H:20][NH2+:10]O.C[C@@H]([NH:21]O)[O-] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@@:22]([H:23])([NH2+]O)[O-].[NH2:10]O>>[H-:23].[H:20][NH2+:10]O.[CH2:21]=[C@@:22]([NH2+]O)[O-] 10=20;20,21=21,22;22,23=23
8023

---

[H:11][C:6]([H:12])([H:13])[C@@:4]([H:5])([N+:1]([H:2])([H:10])[O:8][H:14])[O-:7].[H:15][N:3]([H:16])[O:9][H:17]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsigma\t9\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21]([C@H](C)[O-])O.[NH2:10]O>>[H:20][NH2+:10]O.C[C@@H]([NH:21]O)[O-] 10=20;20,21=21
σ_N-O > σ^*_H-N [H:20][NH+:21]([C@H](C)[O-])O.[NH2:10][OH:11]>>[H:20][NH2:10].C[C@@H]([NH:21]O)[O-].[OH+:11] 10,11=10,20;20,21=21
8023

---

[H:19][C:9]([H:20])([H:21])[C@@:10]([H:11])([N:12]([H:22])[O:13][H:23])[O-:2].[H:15][C:6]([H:16])([H:17])[C@@:3]([H:4])([N+:5]([H:1])([H:14])[O:8][H:18])[O-:7]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('15\tsigma\t6\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@H](C)[O-])O.C[C@@H](NO)[O-:10]>>[H:20][O:10][C@@H](C)NO.C[C@@H]([NH:21]O)[O-] 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH2:11][C@@H]([NH+:21]([H:20])O)[O-].C[C@@H](NO)[O-]>>[H:10][H:20].C[C@@H](NO)[O-].[CH2+:11][C@@H]([NH:21]O)[O-] 10,11=10,20;20,21=21
8026

---

[H:13][C:4]([H:14])([H:15])[C@@:6]([H:7])([N:8]([H:16])[O:9][H:17])[O-:2].[H:1][N+:5]([H:10])([H:11])[O:3][H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '5\tsigma\t3\t2')
n_O > σ^*_H-N [H:20][NH2+:21]O.C[C@@H](NO)[O-:10]>>[H:20][O:10][C@@H](C)NO.[NH2:21]O 10=20;20,21=21
n_O > σ^*_N-O C[C@@H](NO)[O-:10].[NH3+:20][OH:21]>>C[C@@H](NO)[O:10][NH3+:20].[OH-:21] 10=20;20,21=21
8029

---

[H:13][C:4]([H:14])([H:15])[C@@:6]([H:7])([N:8]([H:16])[O:9][H:17])[O-:2].[H:1][N+:5]([H:10])([H:11])[O:3][H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '17\tsigma\t9\t2')
n_O > σ^*_H-N [H:20][NH2+:21]O.C[C@@H](NO)[O-:10]>>[H:20][O:10][C@@H](C)NO.[NH2:21]O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]N[C@H](C)[O-:10].[NH3+]O>>[H:20][O:10][C@@H](C)N[O-:21].[NH3+]O 10=20;20,21=21
8029

---

[H:13][C:4]([H:14])([H:15])[C@@:6]([H:7])([N:8]([H:16])[O:9][H:17])[O-:2].[H:1][N+:5]([H:10])([H:11])[O:3][H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]O.C[C@@H](NO)[O-:10]>>[H:20][O:10][C@@H](C)NO.[NH2:21]O 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH2+:21]O.[CH3:11][C@@H:10](NO)[O-]>>[H][C@@:10]([H:20])(NO)[O-].[CH3+:11].[NH2:21]O 10,11=10,20;20,21=21
8029

---

[H:12][C:2]([H:13])([H:14])[C@@:6]([H:7])([N:8]([H:15])[O:9][H:16])[O:3][H:17].[H:4][N+:5]([H:10])[O:1][H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '2\tsigma\t12\t2')
n_O > σ^*_H-N [H:20][NH+:21]O.C[C@@H](NO)[OH:10]>>[H:20][OH+:10][C@@H](C)NO.[NH:21]O 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@@H](NO)[OH:10].[NH2+]O>>[H-:21].[CH2:20]1[C@H]([OH+:10]1)NO.[NH2+]O 10=20;20,21=21
8032

---

[H:12][C:2]([H:13])([H:14])[C@@:6]([H:7])([N:8]([H:15])[O:9][H:16])[O:3][H:17].[H:4][N+:5]([H:10])[O:1][H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '6\tsigma\t2\t2')
n_O > σ^*_H-N [H:20][NH+:21]O.C[C@@H](NO)[OH:10]>>[H:20][OH+:10][C@@H](C)NO.[NH:21]O 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C@@H:20](NO)[OH:10].[NH2+]O>>[CH3-:21].[C@@H:20](=[OH+:10])NO.[NH2+]O 10=20;20,21=21
8032

---

[H:12][C:2]([H:13])([H:14])[C@@:6]([H:7])([N:8]([H:15])[O:9][H:16])[O:3][H:17].[H:4][N+:5]([H:10])[O:1][H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '12\tsigma\t2\t2')
n_O > σ^*_H-N [H:20][NH+:21]O.C[C@@H](NO)[OH:10]>>[H:20][OH+:10][C@@H](C)NO.[NH:21]O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@H](NO)[OH:10].[NH2+]O>>[H:20][OH+:10][C@@H]([CH2-:21])NO.[NH2+]O 10=20;20,21=21
8032

---

[H:12][C:2]([H:13])([H:14])[C@@:6]([H:7])([N:8]([H:15])[O:9][H:16])[O:3][H:17].[H:4][N+:5]([H:10])[O:1][H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsigma\t11\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21]O.C[C@@H](NO)[OH:10]>>[H:20][OH+:10][C@@H](C)NO.[NH:21]O 10=20;20,21=21
σ_O-H > σ^*_H-N [H:20][NH+:21][O:10][H:11].C[C@@H](NO)O>>[H+:11].[H:20][O:10][NH:21].C[C@@H](NO)O 10,11=10,20;20,21=21
8032

---

[H:12][C:2]([H:13])([H:14])[C@@:6]([H:7])([N:8]([H:15])[O:9][H:16])[O:3][H:17].[H:4][N+:5]([H:10])[O:1][H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t6\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21]O.C[C@@H](NO)[OH:10]>>[H:20][OH+:10][C@@H](C)NO.[NH:21]O 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][C@:11](C)(NO)O.[H:20][NH+:21]O>>[H:10][H:20].C[C@@+:11](NO)O.[NH:21]O 10,11=10,20;20,21=21
8032

---

[H:12][C:2]([H:13])([H:14])[C@@:6]([H:7])([N:8]([H:15])[O:9][H:16])[O:3][H:17].[H:4][N+:5]([H:10])[O:1][H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsigma\t9\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21]O.C[C@@H](NO)[OH:10]>>[H:20][OH+:10][C@@H](C)NO.[NH:21]O 10=20;20,21=21
σ_N-O > σ^*_H-N [H:20][NH+:21]O.C[C@@H]([NH:10][OH:11])O>>[H:20][NH:10][C@H](C)O.[NH:21]O.[OH+:11] 10,11=10,20;20,21=21
8032

---

[H:12][C:2]([H:13])([H:14])[C@@:6]([H:7])([N:8]([H:15])[O:9][H:16])[O:3][H:17].[H:4][N+:5]([H:10])[O:1][H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('12\tsigma\t2\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21]O.C[C@@H](NO)[OH:10]>>[H:20][OH+:10][C@@H](C)NO.[NH:21]O 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][CH2:11][C@@H](NO)O.[H:20][NH+:21]O>>[H:10][H:20].[CH2+:11][C@@H](NO)O.[NH:21]O 10,11=10,20;20,21=21
8032

---

[H:10012][C:10002]([H:10013])([H:10014])[C@@:10006]([H:10007])([N:10008]([H:10015])[O:10009][H:10016])[O:10003][H:10017].[H:12][C:2]([H:13])([H:14])[C@@:6]([H:7])([N:8]([H:15])[O:9][H:16])[O:3][H:17].[H:4][N+:5]([H:10])[O:1][H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '10007\tsigma\t10006\t2; 10003\tsigma\t10017\t2')
n_O > σ^*_H-N [H:20][NH+:21]O.C[C@@H](NO)O.C[C@@H](NO)[OH:10]>>[H:20][OH+:10][C@@H](C)NO.C[C@@H](NO)O.[NH:21]O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-H [H:20][C@:21](C)(NO)[O:22][H:23].C[C@@H](NO)[OH:10].[NH2+]O>>[H-:23].[H:20][OH+:10][C@@H](C)NO.C[C@:21](=[O:22])NO.[NH2+]O 10=20;20,21=21,22;22,23=23
8033

---

[H:10007][C:10004]([H:10008])([H:10009])[C@@:10002]([H:10005])([N:10001]([H:10010])[O:10006][H:10011])[O+:10003]([H:10012])[H:10013].[H:7][C:4]([H:8])([H:9])[C@@:2]([H:5])([N:1]([H:10])[O:6][H:11])[O+:3]([H:12])[H:13]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '10001\tsigma\t10006\t2')
n_N > σ^*_C-O C[C@@H](NO)[OH2+].C[C@@H:20]([NH:10]O)[OH2+:21]>>C[C@H:20]=[NH+:10]O.C[C@@H](NO)[OH2+].[OH2:21] 10=20;20,21=21
n_N > σ^*_N-O C[C@@H]([NH:20][OH:21])[OH2+].C[C@@H]([NH:10]O)[OH2+]>>C[C@@H]([NH:20][NH+:10]([C@H](C)[OH2+])O)[OH2+].[OH-:21] 10=20;20,21=21
8036

---

[H:10007][C:10004]([H:10008])([H:10009])[C@@:10002]([H:10005])([N:10001]([H:10010])[O:10006][H:10011])[O+:10003]([H:10012])[H:10013].[H:7][C:4]([H:8])([H:9])[C@@:2]([H:5])([N:1]([H:10])[O:6][H:11])[O+:3]([H:12])[H:13]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O C[C@@H](NO)[OH2+].C[C@@H:20]([NH:10]O)[OH2+:21]>>C[C@H:20]=[NH+:10]O.C[C@@H](NO)[OH2+].[OH2:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@@H](NO)[OH2+:10].C[C@@H:20](NO)[OH2+:21]>>C[C@@H](NO)[OH2+2:10][C@H:20](C)NO.[OH2:21] 10=20;20,21=21
8037

---

[H:8]/[C:4](=[N+:1](/[H:2])\[O:6][H:12])/[C:5]([H:9])([H:10])[H:11].[H:13][N:3]([H:14])[O:7][H:15]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_N > σ^*_H-N [H:20]/[N+:21](=C\C)/O.[NH2:10]O>>[H:20][NH2+:10]O.C/C=[N:21]/O 10=20;20,21=21
n_N > σ^*_O-N C/C=[NH+:21]/[OH:20].[NH2:10]O>>[H]/[N:21]=C/C.[NH2+:10]([OH:20])O 10=20;20,21=21
8038

---

[H:8]/[C:4](=[N+:1](/[H:2])\[O:6][H:12])/[C:5]([H:9])([H:10])[H:11].[H:10013][N:10003]([H:10014])[O:10007][H:10015].[H:13][N:3]([H:14])[O:7][H:15]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10003\tsigma\t10013\t2')
n_N > σ^*_H-N [H:20]/[N+:21](=C\C)/O.NO.[NH2:10]O>>[H:20][NH2+:10]O.C/C=[N:21]/O.NO 10=20;20,21=21
n_N > σ^*_N-H [H:21][NH:20]O.C/C=[NH+]/O.[NH2:10]O>>[H-:21].C/C=[NH+]/O.[NH2+:10]([NH:20]O)O 10=20;20,21=21
8039

---

[H:10008]/[C:10004](=[N+:10001](/[H:10002])\[O:10006][H:10012])/[C:10005]([H:10009])([H:10010])[H:10011].[H:8]/[C:4](=[N+:1](/[H:2])\[O:6][H:12])/[C:5]([H:9])([H:10])[H:11].[H:13][N:3]([H:14])[O:7][H:15]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tpi\t10004\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20]/[N+:21](=C\C)/O.C/C=[NH+]/O.[NH2:10]O>>[H:20][NH2+:10]O.C/C=[NH+]/O.C/C=[N:21]/O 10=20;20,21=21
π_N=C > σ^*_H-N [H:20]/[N+:21](=C\C)/O.C/[CH:11]=[NH+:10]/O.NO>>[H:20][NH+:10]([CH+:11]C)O.C/C=[N:21]/O.NO 10,11=10,20;20,21=21
8040

---

[H:19][C:9]([H:20])([H:21])[C@:10]([H:11])([N:12]([H:22])[O:13][H:23])[O-:2].[H:15][C:6]([H:16])([H:17])[C@:3]([H:4])([N+:5]([H:1])([H:14])[O:8][H:18])[O-:7]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '12\tsigma\t10\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@@H](C)[O-])O.C[C@H](NO)[O-:10]>>[H:20][O:10][C@H](C)NO.C[C@H]([NH:21]O)[O-] 10=20;20,21=21
n_O > σ^*_N-C C[C@H]([NH2+]O)[O-].C[C@H:21]([NH:20]O)[O-:10]>>C[C@@H-:21][O:10][NH:20]O.C[C@H]([NH2+]O)[O-] 10=20;20,21=21
8044

---

[H:19][C:9]([H:20])([H:21])[C@:10]([H:11])([N:12]([H:22])[O:13][H:23])[O-:2].[H:15][C:6]([H:16])([H:17])[C@:3]([H:4])([N+:5]([H:1])([H:14])[O:8][H:18])[O-:7]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '12\tsigma\t22\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@@H](C)[O-])O.C[C@H](NO)[O-:10]>>[H:20][O:10][C@H](C)NO.C[C@H]([NH:21]O)[O-] 10=20;20,21=21
n_O > σ^*_N-H [H:21][N:20]([C@@H](C)[O-:10])O.C[C@H]([NH2+]O)[O-]>>[H-:21].C[C@@H]1[N:20]([O:10]1)O.C[C@H]([NH2+]O)[O-] 10=20;20,21=21
8044

---

[H:19][C:9]([H:20])([H:21])[C@:10]([H:11])([N:12]([H:22])[O:13][H:23])[O-:2].[H:15][C:6]([H:16])([H:17])[C@:3]([H:4])([N+:5]([H:1])([H:14])[O:8][H:18])[O-:7]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('12\tsigma\t10\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@@H](C)[O-])O.C[C@H](NO)[O-:10]>>[H:20][O:10][C@H](C)NO.C[C@H]([NH:21]O)[O-] 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH+:21]([C@@H](C)[O-])O.C[C@H:11]([NH:10]O)[O-]>>[H:20][NH:10]O.C[C@@H+:11][O-].C[C@H]([NH:21]O)[O-] 10,11=10,20;20,21=21
8044

---

[H:19][C:9]([H:20])([H:21])[C@:10]([H:11])([N:12]([H:22])[O:13][H:23])[O-:2].[H:15][C:6]([H:16])([H:17])[C@:3]([H:4])([N+:5]([H:1])([H:14])[O:8][H:18])[O-:7]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('18\tsigma\t8\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@@H](C)[O-])O.C[C@H](NO)[O-:10]>>[H:20][O:10][C@H](C)NO.C[C@H]([NH:21]O)[O-] 10=20;20,21=21
σ_H-O > σ^*_H-N [H:20][NH+:21]([C@@H](C)[O-])[O:11][H:10].C[C@H](NO)[O-]>>[H:20][H:10].C[C@H](NO)[O-].C[C@H]([NH:21][O+:11])[O-] 10,11=10,20;20,21=21
8044

---

[H:19][C:9]([H:20])([H:21])[C@:10]([H:11])([N:12]([H:22])[O:13][H:23])[O-:2].[H:10015][C:10006]([H:10016])([H:10017])[C@:10003]([H:10004])([N+:10005]([H:10001])([H:10014])[O:10008][H:10018])[O-:10007].[H:15][C:6]([H:16])([H:17])[C@:3]([H:4])([N+:5]([H:1])([H:14])[O:8][H:18])[O-:7]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsigma\t10003\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21]([C@@H](C)[O-])O.C[C@H]([NH2+]O)[O-].C[C@H](NO)[O-:10]>>[H:20][O:10][C@H](C)NO.C[C@H]([NH2+]O)[O-].C[C@H]([NH:21]O)[O-] 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH+:21]([C@@H](C)[O-])O.C[C@H:11]([NH2+:10]O)[O-].C[C@H](NO)[O-]>>[H:20][NH2+:10]O.C[C@@H+:11][O-].C[C@H](NO)[O-].C[C@H]([NH:21]O)[O-] 10,11=10,20;20,21=21
8046

---

[H:13][C:4]([H:14])([H:15])[C@:6]([H:7])([N:8]([H:16])[O:9][H:17])[O-:2].[H:1][N+:5]([H:10])([H:11])[O:3][H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '16\tsigma\t8\t2')
n_O > σ^*_H-N [H:20][NH2+:21]O.C[C@H](NO)[O-:10]>>[H:20][O:10][C@H](C)NO.[NH2:21]O 10=20;20,21=21
n_O > σ^*_H-N [H:20][N:21]([C@@H](C)[O-:10])O.[NH3+]O>>[H:20][O:10][C@H](C)[N-:21]O.[NH3+]O 10=20;20,21=21
8047

---

[H:13][C:4]([H:14])([H:15])[C@:6]([H:7])([N:8]([H:16])[O:9][H:17])[O-:2].[H:1][N+:5]([H:10])([H:11])[O:3][H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]O.C[C@H](NO)[O-:10]>>[H:20][O:10][C@H](C)NO.[NH2:21]O 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH2+:21]O.[CH3:11][C@H:10](NO)[O-]>>[H][C@:10]([H:20])(NO)[O-].[CH3+:11].[NH2:21]O 10,11=10,20;20,21=21
8047

---

[H:13][C:4]([H:14])([H:15])[C@:6]([H:7])([N:8]([H:16])[O:9][H:17])[O-:2].[H:1][N+:5]([H:10])([H:11])[O:3][H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tsigma\t6\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]O.C[C@H](NO)[O-:10]>>[H:20][O:10][C@H](C)NO.[NH2:21]O 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH2+:21]O.C[C@H:11]([NH:10]O)[O-]>>[H:20][NH:10]O.C[C@@H+:11][O-].[NH2:21]O 10,11=10,20;20,21=21
8047

---

[H:13][C:4]([H:14])([H:15])[C@:6]([H:7])([N:8]([H:16])[O:9][H:17])[O-:2].[H:10001][N+:10005]([H:10010])([H:10011])[O:10003][H:10012].[H:1][N+:5]([H:10])([H:11])[O:3][H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]O.C[C@H](NO)[O-:10].[NH3+]O>>[H:20][O:10][C@H](C)NO.[NH3+]O.[NH2:21]O 10=20;20,21=21
σ_H-N > σ^*_H-N [H:10][NH2+:11]O.[H:20][NH2+:21]O.C[C@H](NO)[O-]>>[H:10][H:20].C[C@H](NO)[O-].[NH2:21]O.[NH2+2:11]O 10,11=10,20;20,21=21
8049

---

[H:12][C:2]([H:13])([H:14])[C@:6]([H:7])([N:8]([H:15])[O:9][H:16])[O:3][H:17].[H:4][N+:5]([H:10])[O:1][H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '11\tsigma\t1\t2; 5\tsigma\t4\t2')
n_O > σ^*_H-N [H:20][NH+:21]O.C[C@H](NO)[OH:10]>>[H:20][OH+:10][C@H](C)NO.[NH:21]O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_N-H [H:23][NH+:22][O:21][H:20].C[C@H](NO)[OH:10]>>[H-:23].[H:20][OH+:10][C@H](C)NO.[NH+:22]=[O:21] 10=20;20,21=21,22;22,23=23
8050

---

[H:12][C:2]([H:13])([H:14])[C@:6]([H:7])([N:8]([H:15])[O:9][H:16])[O:3][H:17].[H:4][N+:5]([H:10])[O:1][H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '11\tsigma\t1\t2; 5\tsp3\tNone\t1')
n_O > σ^*_H-N [H:20][NH+:21]O.C[C@H](NO)[OH:10]>>[H:20][OH+:10][C@H](C)NO.[NH:21]O 10=20;20,21=21
n_O > σ^*_H-O > n_N [H:20][O:21][NH2+:22].C[C@H](NO)[OH:10]>>[H:20][OH+:10][C@H](C)NO.[NH2:22]=[O:21] 10=20;20,21=21,22
8050

---

[H:12][C:2]([H:13])([H:14])[C@:6]([H:7])([N:8]([H:15])[O:9][H:16])[O:3][H:17].[H:4][N+:5]([H:10])[O:1][H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21]O.C[C@H](NO)[OH:10]>>[H:20][OH+:10][C@H](C)NO.[NH:21]O 10=20;20,21=21
n_O > σ^*_O-N C[C@H](NO)[OH:10].[NH2+:21][OH:20]>>C[C@H](NO)[OH+:10][OH:20].[NH2:21] 10=20;20,21=21
8050

---

[H:12][C:2]([H:13])([H:14])[C@:6]([H:7])([N:8]([H:15])[O:9][H:16])[O:3][H:17].[H:4][N+:5]([H:10])[O:1][H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '12\tsigma\t2\t2')
n_O > σ^*_H-N [H:20][NH+:21]O.C[C@H](NO)[OH:10]>>[H:20][OH+:10][C@H](C)NO.[NH:21]O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@H](NO)[OH:10].[NH2+]O>>[H:20][OH+:10][C@H]([CH2-:21])NO.[NH2+]O 10=20;20,21=21
8050

---

[H:12][C:2]([H:13])([H:14])[C@:6]([H:7])([N:8]([H:15])[O:9][H:16])[O:3][H:17].[H:4][N+:5]([H:10])[O:1][H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsigma\t11\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21]O.C[C@H](NO)[OH:10]>>[H:20][OH+:10][C@H](C)NO.[NH:21]O 10=20;20,21=21
σ_O-H > σ^*_H-N [H:20][NH+:21][O:10][H:11].C[C@H](NO)O>>[H+:11].[H:20][O:10][NH:21].C[C@H](NO)O 10,11=10,20;20,21=21
8050

---

[H:7][C:4]([H:8])([H:9])[C@:2]([H:5])([N:1]([H:10])[O:6][H:11])[O+:3]([H:12])[H:13]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '12\tsigma\t3\t2; 2\tsigma\t4\t2')
n_N > σ^*_C-O C[C@H:20]([NH:10]O)[OH2+:21]>>C[C@@H:20]=[NH+:10]O.[OH2:21] 10=20;20,21=21
n_N > σ^*_H-O > σ^*_C-C [H:20][OH+:21][C@H:22]([CH3:23])[NH:10]O>>[H:20][NH+:10]([C@H:22]=[OH+:21])O.[CH3-:23] 10=20;20,21=21,22;22,23=23
8053

---

[H:7][C:4]([H:8])([H:9])[C@:2]([H:5])([N:1]([H:10])[O:6][H:11])[O+:3]([H:12])[H:13]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('10\tsigma\t1\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O C[C@H:20]([NH:10]O)[OH2+:21]>>C[C@@H:20]=[NH+:10]O.[OH2:21] 10=20;20,21=21
σ_H-N > σ^*_C-O [H:10][N:11]([C@@H:20](C)[OH2+:21])O>>[H][C@:20]([H:10])(C)[N+:11]O.[OH2:21] 10,11=10,20;20,21=21
8053

---

[H:10007][C:10004]([H:10008])([H:10009])[C@:10002]([H:10005])([N:10001]([H:10010])[O:10006][H:10011])[O+:10003]([H:10012])[H:10013].[H:7][C:4]([H:8])([H:9])[C@:2]([H:5])([N:1]([H:10])[O:6][H:11])[O+:3]([H:12])[H:13]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('1\tsp3\tNone\t2', '10001\tsigma\t10010\t2')
n_N > σ^*_C-O C[C@H](NO)[OH2+].C[C@H:20]([NH:10]O)[OH2+:21]>>C[C@@H:20]=[NH+:10]O.C[C@H](NO)[OH2+].[OH2:21] 10=20;20,21=21
n_N > σ^*_N-H [H:21][N:20]([C@@H](C)[OH2+])O.C[C@H]([NH:10]O)[OH2+]>>[H-:21].C[C@H]([NH+:10]([N:20]([C@@H](C)[OH2+])O)O)[OH2+] 10=20;20,21=21
8054

---

[H:7][C:3]([H:8])([H:9])[C:1](=[O:2])[C:4]([H:10])([H:11])[H:12].[H:13][N:5]([H:14])[O:6][H:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t15\t2')
n_N > π^*_C=O C[C:20](=[O:21])C.[NH2:10]O>>C[C:20](C)([NH2+:10]O)[O-:21] 10=20;20,21=21
n_N > σ^*_O-H [H:21][O:20][NH2:10].CC(=O)C>>[H-:21].CC(=O)C.[NH2+:10]=[O:20] 10=20;20,21=21
8056

---

[H:7][C:3]([H:8])([H:9])[C:1](=[O:2])[C:4]([H:10])([H:11])[H:12].[H:13][N:5]([H:14])[O:6][H:15]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsp3\tNone\t2', '1\tpi\t2\t2')
n_N > π^*_C=O C[C:20](=[O:21])C.[NH2:10]O>>C[C:20](C)([NH2+:10]O)[O-:21] 10=20;20,21=21
n_O > π^*_C=O C[C:20](=[O:21])C.N[OH:10]>>C[C:20](C)([O-:21])[OH+:10]N 10=20;20,21=21
8056

---

[H:11][C:5]([H:12])([H:13])[C:4]([C:6]([H:14])([H:15])[H:16])([N+:1]([H:2])([H:10])[O:8][H:17])[O-:7].[H:18][N:3]([H:19])[O:9][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_N > σ^*_H-N [H:20][NH+:21](C(C)(C)[O-])O.[NH2:10]O>>[H:20][NH2+:10]O.CC(C)([NH:21]O)[O-] 10=20;20,21=21
n_N > σ^*_C-C [CH3:21][C:20](C)([NH2+]O)[O-].[NH2:10]O>>[CH3-:21].C[C:20]([NH2+]O)([NH2+:10]O)[O-] 10=20;20,21=21
8059

---

[H:11][C:5]([H:12])([H:13])[C:4]([C:6]([H:14])([H:15])[H:16])([N+:1]([H:2])([H:10])[O:8][H:17])[O-:7].[H:18][N:3]([H:19])[O:9][H:20]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('17\tsigma\t8\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][NH+:21](C(C)(C)[O-])O.[NH2:10]O>>[H:20][NH2+:10]O.CC(C)([NH:21]O)[O-] 10=20;20,21=21
σ_H-O > σ^*_H-N [H:20][NH+:21](C(C)(C)[O-])[O:11][H:10].NO>>[H:20][H:10].CC(C)([NH:21][O+:11])[O-].NO 10,11=10,20;20,21=21
8059

---

[H:22][C:9]([H:23])([H:24])[C:10]([C:11]([H:25])([H:26])[H:27])([N:12]([H:28])[O:13][H:29])[O-:2].[H:15][C:4]([H:16])([H:17])[C:3]([C:6]([H:18])([H:19])[H:20])([N+:5]([H:1])([H:14])[O:8][H:21])[O-:7]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '15\tsigma\t4\t2; 3\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21](C(C)(C)[O-])O.CC(C)(NO)[O-:10]>>[H:20][O:10]C(C)(C)NO.CC(C)([NH:21]O)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][CH2:21][C:22](C)([NH2+:23]O)[O-].CC(C)(NO)[O-:10]>>[H:20][O:10]C(C)(C)NO.C[C:22](=[CH2:21])[O-].[NH2:23]O 10=20;20,21=21,22;22,23=23
8062

---

[H:13][C:4]([H:14])([H:15])[C:6]([C:7]([H:16])([H:17])[H:18])([N:8]([H:19])[O:9][H:20])[O-:2].[H:1][N+:5]([H:10])([H:11])[O:3][H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '5\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][NH2+:21]O.CC(C)(NO)[O-:10]>>[H:20][O:10]C(C)(C)NO.[NH2:21]O 10=20;20,21=21
n_O > σ^*_N-H [H:21][NH2+:20]O.CC(C)(NO)[O-:10]>>[H-:21].CC(C)(NO)[O:10][NH2+:20]O 10=20;20,21=21
8065

---

[H:13][C:4]([H:14])([H:15])[C:6]([C:7]([H:16])([H:17])[H:18])([N:8]([H:19])[O:9][H:20])[O-:2].[H:1][N+:5]([H:10])([H:11])[O:3][H:12]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tsigma\t6\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH2+:21]O.CC(C)(NO)[O-:10]>>[H:20][O:10]C(C)(C)NO.[NH2:21]O 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH2+:21]O.C[C:11](C)([NH:10]O)[O-]>>[H:20][NH:10]O.C[C+:11](C)[O-].[NH2:21]O 10,11=10,20;20,21=21
8065

---

[H:12][C:2]([H:13])([H:14])[C:6]([C:7]([H:15])([H:16])[H:17])([N:8]([H:18])[O:9][H:19])[O:3][H:20].[H:4][N+:5]([H:10])[O:1][H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '1\tsigma\t11\t2')
n_O > σ^*_H-N [H:20][NH+:21]O.CC(C)(NO)[OH:10]>>[H:20][OH+:10]C(C)(C)NO.[NH:21]O 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20][NH2+].CC(C)(NO)[OH:10]>>[H-:21].CC(C)(NO)[OH+:10][O:20][NH2+] 10=20;20,21=21
8068

---

[H:12][C:2]([H:13])([H:14])[C:6]([C:7]([H:15])([H:16])[H:17])([N:8]([H:18])[O:9][H:19])[O:3][H:20].[H:4][N+:5]([H:10])[O:1][H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsp3\tNone\t2', '19\tsigma\t9\t2; 8\tsigma\t18\t2')
n_O > σ^*_H-N [H:20][NH+:21]O.CC(C)(NO)[OH:10]>>[H:20][OH+:10]C(C)(C)NO.[NH:21]O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_N-H [H:23][N:22](C(C)(C)[OH:10])[O:21][H:20].[NH2+]O>>[H-:23].[H:20][OH+:10]C(C)(C)[N:22]=[O:21].[NH2+]O 10=20;20,21=21,22;22,23=23
8068

---

[H:12][C:2]([H:13])([H:14])[C:6]([C:7]([H:15])([H:16])[H:17])([N:8]([H:18])[O:9][H:19])[O:3][H:20].[H:4][N+:5]([H:10])[O:1][H:11]
('3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsigma\t6\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH+:21]O.CC(C)(NO)[OH:10]>>[H:20][OH+:10]C(C)(C)NO.[NH:21]O 10=20;20,21=21
σ_N-C > σ^*_H-N [H:20][NH+:21]O.C[C:11](C)([NH:10]O)O>>[H:20][NH:10]O.C[C+:11](C)O.[NH:21]O 10,11=10,20;20,21=21
8068

---

[H:7][C:4]([H:8])([H:9])[C:2]([C:5]([H:10])([H:11])[H:12])([N:1]([H:13])[O:6][H:14])[O+:3]([H:15])[H:16]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('6\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O C[C:20](C)([NH:10]O)[OH2+:21]>>C[C:20](=[NH+:10]O)C.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-O C[C:20](C)(N[OH:10])[OH2+:21]>>C[C:20]1(N[OH+:10]1)C.[OH2:21] 10=20;20,21=21
8071

---

[H:10007][C:10004]([H:10008])([H:10009])[C:10002]([C:10005]([H:10010])([H:10011])[H:10012])([N:10001]([H:10013])[O:10006][H:10014])[O+:10003]([H:10015])[H:10016].[H:7][C:4]([H:8])([H:9])[C:2]([C:5]([H:10])([H:11])[H:12])([N:1]([H:13])[O:6][H:14])[O+:3]([H:15])[H:16]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2') ('10003\tsigma\t10015\t2', '2\tsigma\t3\t2')
n_N > σ^*_C-O CC(C)(NO)[OH2+].C[C:20](C)([NH:10]O)[OH2+:21]>>C[C:20](=[NH+:10]O)C.CC(C)(NO)[OH2+].[OH2:21] 10=20;20,21=21
σ_O-H > σ^*_C-O [H:11][OH+:10]C(C)(C)NO.C[C:20](C)(NO)[OH2+:21]>>[H+:11].CC(C)(NO)[OH+:10][C:20](C)(C)NO.[OH2:21] 10,11=10,20;20,21=21
8073

---

[H:10009][C:10005]([H:10010])([H:10011])[C:10004](=[N+:10001]([H:10002])[O:10007][H:10015])[C:10006]([H:10012])([H:10013])[H:10014].[H:9][C:5]([H:10])([H:11])[C:4](=[N+:1]([H:2])[O:7][H:15])[C:6]([H:12])([H:13])[H:14].[H:16][N:3]([H:17])[O:8][H:18]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tpi\t10004\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-N [H:20][N+:21](=C(C)C)O.CC(=[NH+]O)C.[NH2:10]O>>[H:20][NH2+:10]O.CC(=[NH+]O)C.CC(=[N:21]O)C 10=20;20,21=21
π_N=C > σ^*_H-N [H:20][N+:21](=C(C)C)O.C[C:11](=[NH+:10]O)C.NO>>[H:20][NH+:10]([C+:11](C)C)O.CC(=[N:21]O)C.NO 10,11=10,20;20,21=21
8076

---

[H:24][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[C:4]([H:27])([H:28])[Cl:5])[H:25])[H:26])[O:7][C:6]([H:20])([H:21])[H:22])[H:23].[H:15][C:2]([H:16])([H:17])[C:3]([H:18])([H:19])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tpi\t9\t2; 8\tsigma\t7\t2')
n_O > σ^*_C-Cl CC[O-:10].COc1ccc(cc1)[CH2:20][Cl:21].[Na+]>>CC[O:10][CH2:20]c1ccc(cc1)OC.[Na+].[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-O CC[O-:10].C[O:23][c:22]1[cH:21][cH:20]c(cc1)CCl.[Na+]>>[cH:21]=[c:22]c=cc(=[cH:20][O:10]CC)CCl.C[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
8077

---

[H:24][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[C:4]([H:27])([H:28])[Cl:5])[H:25])[H:26])[O:7][C:6]([H:20])([H:21])[H:22])[H:23].[H:15][C:2]([H:16])([H:17])[C:3]([H:18])([H:19])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tpi\t9\t2; 8\tpi\t13\t2')
n_O > σ^*_C-Cl CC[O-:10].COc1ccc(cc1)[CH2:20][Cl:21].[Na+]>>CC[O:10][CH2:20]c1ccc(cc1)OC.[Na+].[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC[O-:10].CO[c:22]1[cH:21][cH:20]c(c[cH:23]1)CCl.[Na+]>>[cH-:23]=cc(=[cH:20][O:10]CC)CCl.[cH:21]=[c:22]OC.[Na+] 10=20;20,21=21,22;22,23=23
8077

---

[H:24][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[C:4]([H:27])([H:28])[Cl:5])[H:25])[H:26])[O:7][C:6]([H:20])([H:21])[H:22])[H:23].[H:15][C:2]([H:16])([H:17])[C:3]([H:18])([H:19])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tpi\t10\t2')
n_O > σ^*_C-Cl CC[O-:10].COc1ccc(cc1)[CH2:20][Cl:21].[Na+]>>CC[O:10][CH2:20]c1ccc(cc1)OC.[Na+].[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C CC[O-:10].COc1[cH:20][cH:21]c(cc1)CCl.[Na+]>>[cH-:21]=c(c=cc(=[cH:20][O:10]CC)OC)CCl.[Na+] 10=20;20,21=21
8077

---

[H:24][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[C:4]([H:27])([H:28])[Cl:5])[H:25])[H:26])[O:7][C:6]([H:20])([H:21])[H:22])[H:23].[H:15][C:2]([H:16])([H:17])[C:3]([H:18])([H:19])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tpi\t10\t2; 11\tsigma\t4\t2')
n_O > σ^*_C-Cl CC[O-:10].COc1ccc(cc1)[CH2:20][Cl:21].[Na+]>>CC[O:10][CH2:20]c1ccc(cc1)OC.[Na+].[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C CC[O-:10].COc1[cH:20][cH:21][c:22](cc1)[CH2:23]Cl.[Na+]>>[cH:21]=[c:22]c=cc(=[cH:20][O:10]CC)OC.[CH2-:23]Cl.[Na+] 10=20;20,21=21,22;22,23=23
8077

---

[H:24][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[C:4]([H:27])([H:28])[Cl:5])[H:25])[H:26])[O:7][C:6]([H:20])([H:21])[H:22])[H:23].[H:15][C:2]([H:16])([H:17])[C:3]([H:18])([H:19])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('13\tpi\t8\t2; 7\tsigma\t6\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Cl CC[O-:10].COc1ccc(cc1)[CH2:20][Cl:21].[Na+]>>CC[O:10][CH2:20]c1ccc(cc1)OC.[Na+].[Cl-:21] 10=20;20,21=21
σ_O-C > π_C-C > σ^*_C-Cl CC[O-].[CH3:13][O:12][c:11]1ccc(c[cH:10]1)[CH2:20][Cl:21].[Na+]>>[CH3+:13].CC[O-].[cH:10]1cc(=cc=[c:11]=[O:12])[CH2:20]1.[Na+].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
8077

---

[H:24][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[C:4]([H:27])([H:28])[Cl:5])[H:25])[H:26])[O:7][C:6]([H:20])([H:21])[H:22])[H:23].[H:15][C:2]([H:16])([H:17])[C:3]([H:18])([H:19])[O-:1].[Na+:14]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Cl CC[O-:10].COc1ccc(cc1)[CH2:20][Cl:21].[Na+]>>CC[O:10][CH2:20]c1ccc(cc1)OC.[Na+].[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-Cl CC[O-].C[O:10]c1ccc(cc1)[CH2:20][Cl:21].[Na+]>>CC[O-].C[O+:10]1[CH2:20]c2ccc1cc2.[Na+].[Cl-:21] 10=20;20,21=21
8077

---

[H:23][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:27])[H:26])[H:25])[H:24].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[O@@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '7\tsigma\t8\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_S-O CCC[O@@H+][S:20]([O-:21])(Cl)Cl.C1=CC=[N:10]C=C1>>CCC[O@@H+][S:20]([N+:10]1=CC=CC=C1)(Cl)Cl.[O-2:21] 10=20;20,21=21
8083

---

[H:23][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:27])[H:26])[H:25])[H:24].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[O@@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '11\tsigma\t23\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=CC=[N:10]C=C1.CCC[O@@H+]S([O-])(Cl)Cl>>[H-:21].CCC[O@@H+]S([O-])(Cl)Cl.C1=C[N+:10]2=CC=[C:20]21 10=20;20,21=21
8083

---

[H:23][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:27])[H:26])[H:25])[H:24].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[O@@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '11\tpi\t12\t2; 13\tsigma\t25\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > π^*_C=C > σ^*_C-H [H:23][C:22]1=[N:10]C=C[CH:20]=[CH:21]1.CCC[O@@H+]S([O-])(Cl)Cl>>[H-:23].CCC[O@@H+]S([O-])(Cl)Cl.C1=C[N+:10]2=[C:22]=[CH:21][CH:20]21 10=20;20,21=21,22;22,23=23
8083

---

[H:23][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:27])[H:26])[H:25])[H:24].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[O@@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('18\tsigma\t5\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)C[O@@+:21]([H:20])S([O-])(Cl)Cl.C1=CC=NC=C1>>[H:10][H:20].C[CH+:11]C[O:21]S([O-])(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
8083

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[O:7][S:1]([O-:2])([Cl:8])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t12\t2')
n_O > σ^*_S-Cl CCCO[S:20]([O-:10])(Cl)[Cl:21]>>CCCO[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)COS([O-:10])(Cl)Cl>>[H-:21].C[CH:20]1COS([O:10]1)(Cl)Cl 10=20;20,21=21
8086

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[O:7][S:1]([O-:2])([Cl:8])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl CCCO[S:20]([O-:10])(Cl)[Cl:21]>>CCCO[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
σ_O-C > σ^*_S-Cl CC[CH2:11][O:10][S:20]([O-])(Cl)[Cl:21]>>CC[CH2+:11].[O-][S:20](=[O:10])Cl.[Cl-:21] 10,11=10,20;20,21=21
8086

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[O:7][S:1]([O-:2])([Cl:8])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl CCCO[S:20]([O-:10])(Cl)[Cl:21]>>CCCO[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
n_Cl > σ^*_S-Cl CCCO[S:20]([O-])([Cl:10])[Cl:21]>>CCCO[S:20](=[Cl+:10])[O-].[Cl-:21] 10=20;20,21=21
8086

---

[H:9][C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O:5][S@:6](=[O:7])[Cl:8].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t8\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O CC[CH2:20][O:21][S@](=O)Cl.[Cl-:10]>>CC[CH2:20][Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
σ_S-Cl > σ^*_C-O CC[CH2:20][O:21][S@:10](=O)[Cl:11].[Cl-]>>CC[CH2:20][S@@:10](=O)[O-:21].[Cl-].[Cl+:11] 10,11=10,20;20,21=21
8089

---

[H:9][C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O:5][S@@:6](=[O:7])[Cl:8].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '7\tpi\t6\t2')
n_Cl > σ^*_C-O CC[CH2:20][O:21][S@@](=O)Cl.[Cl-:10]>>CC[CH2:20][Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > π^*_O=S CCCO[S@@:21](=[O:20])Cl.[Cl-:10]>>CCCO[S@@-:21]([O:20][Cl:10])Cl 10=20;20,21=21
8091

---

[H:9][C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O:5][S@@:6](=[O:7])[Cl:8].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tpi\t6\t2; 8\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O CC[CH2:20][O:21][S@@](=O)Cl.[Cl-:10]>>CC[CH2:20][Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > π_O=S > σ^*_C-O CC[CH2:20][O:21][S@@:11](=[O:10])[Cl:12].[Cl-]>>CC[CH2:20][O:10][S@@:11](=[Cl+:12])[O-:21].[Cl-] 10,11=10,20;12=11;20,21=21
8091

---

[H:23][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:27])[H:26])[H:25])[H:24].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[O@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '20\tsigma\t6\t2; 5\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][CH2:23][O@H+]S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2-:23][O@H+]S([O-])(Cl)Cl.[CH2:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
8093

---

[H:23][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:27])[H:26])[H:25])[H:24].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[O@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '14\tpi\t15\t2; 11\tpi\t12\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > π^*_C=C > π^*_C=C CCC[O@H+]S([O-])(Cl)Cl.[CH:22]1=[CH:23]C=[N:10][CH:20]=[CH:21]1>>CCC[O@H+]S([O-])(Cl)Cl.[CH-:23]1[CH:22]=[CH:21][CH:20]=[N+:10]=C1 10=20;20,21=21,22;22,23=23
8093

---

[H:23][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:27])[H:26])[H:25])[H:24].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[O@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '14\tsigma\t26\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=CC=CC=[N:10]1.CCC[O@H+]S([O-])(Cl)Cl>>[H-:21].CCC[O@H+]S([O-])(Cl)Cl.C1=CC=[N+:10]=[C:20]=C1 10=20;20,21=21
8093

---

[H:23][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:27])[H:26])[H:25])[H:24].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[O@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tpi\t12\t2; 13\tsigma\t25\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][C:12]1=NC=C[CH:10]=[CH:11]1.[H:20][O@@+:21](CCC)S([O-])(Cl)Cl>>[H+:13].[H:20][CH:10]1C=CN=[C:12]=[CH:11]1.CCC[O:21]S([O-])(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
8093

---

[H:23][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:27])[H:26])[H:25])[H:24].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[O@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('24\tsigma\t12\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CC=CN=C1.[H:20][O@@+:21](CCC)S([O-])(Cl)Cl>>[H:10][H:20].CCC[O:21]S([O-])(Cl)Cl.C1=CN=C[C+:11]=C1 10,11=10,20;20,21=21
8093

---

[H:23][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:27])[H:26])[H:25])[H:24].[H:20][C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[O@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('25\tsigma\t13\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=NC=CC=C1.[H:20][O@@+:21](CCC)S([O-])(Cl)Cl>>[H:10][H:20].CCC[O:21]S([O-])(Cl)Cl.C1=C[C+:11]=NC=C1 10,11=10,20;20,21=21
8093

---

[H:11][C:1]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:7])([C:8]([H:16])([H:17])[H:18])[O:2][H:19].[O:5]=[S:6]([Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > π^*_S=O CC[C@H](C)[OH:10].[O:21]=[S:20](Cl)Cl>>CC[C@H](C)[OH+:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21
n_O > σ^*_C-C C[CH2:20][C@H:21](C)[OH:10].O=S(Cl)Cl>>C[CH2:20][OH+:10][C@H-:21]C.O=S(Cl)Cl 10=20;20,21=21
8096

---

[H:11][C:1]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:7])([C:8]([H:16])([H:17])[H:18])[O:2][H:19].[O:5]=[S:6]([Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('4\tsigma\t3\t2', '6\tpi\t5\t2')
n_O > π^*_S=O CC[C@H](C)[OH:10].[O:21]=[S:20](Cl)Cl>>CC[C@H](C)[OH+:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21
σ_C-C > π^*_S=O C[CH2:11][C@H:10](C)O.[O:21]=[S:20](Cl)Cl>>C[CH2+:11].C[C@H:10](O)[S:20]([O-:21])(Cl)Cl 10,11=10,20;20,21=21
8096

---

[H:10011][C:10001]([H:10012])([H:10013])[C:10003]([H:10014])([H:10015])[C@:10004]([H:10007])([C:10008]([H:10016])([H:10017])[H:10018])[O:10002][H:10019].[H:11][C:1]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:7])([C:8]([H:16])([H:17])[H:18])[O:2][H:19].[O:5]=[S:6]([Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10004\t2')
n_O > π^*_S=O CC[C@H](C)O.CC[C@H](C)[OH:10].[O:21]=[S:20](Cl)Cl>>CC[C@H](C)O.CC[C@H](C)[OH+:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21
n_O > σ^*_O-C CC[C@H:21](C)[OH:20].CC[C@H](C)[OH:10].O=S(Cl)Cl>>CC[C@@H-:21]C.CC[C@H](C)[OH+:10][OH:20].O=S(Cl)Cl 10=20;20,21=21
8097

---

[H:11][C:1]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:7])([C:8]([H:16])([H:17])[H:18])[O:2][H:19].[O:10005]=[S:10006]([Cl:10009])[Cl:10010].[O:5]=[S:6]([Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('10006\tsp3\tNone\t2', '6\tpi\t5\t2')
n_O > π^*_S=O CC[C@H](C)[OH:10].O=S(Cl)Cl.[O:21]=[S:20](Cl)Cl>>CC[C@H](C)[OH+:10][S:20]([O-:21])(Cl)Cl.O=S(Cl)Cl 10=20;20,21=21
n_S > π^*_S=O CC[C@H](C)O.O=[S:10](Cl)Cl.[O:21]=[S:20](Cl)Cl>>CC[C@H](C)O.[O-:21][S:20]([S+:10](=O)(Cl)Cl)(Cl)Cl 10=20;20,21=21
8098

---

[H:26][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:30])[H:29])[H:28])[H:27].[H:23][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[C@:4]([H:5])([C:6]([H:18])([H:19])[H:20])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t6\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-O > σ^*_C-C [H:20][O@+:21]([C@@H:22]([CH3:23])CC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH3-:23].CC[C@@H:22]=[O+:21]S([O-])(Cl)Cl 10=20;20,21=21,22;22,23=23
8099

---

[H:26][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:30])[H:29])[H:28])[H:27].[H:23][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[C@:4]([H:5])([C:6]([H:18])([H:19])[H:20])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('17\tpi\t16\t2; 3\tpi\t15\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
π_N=C > π_C=C > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S([O-])(Cl)Cl.C1=C[CH:13]=[N:12][CH:11]=[CH:10]1>>[H:20][CH:10]1C=C[CH+:13][N:12]=[CH:11]1.CC[C@H](C)[O:21]S([O-])(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
8099

---

[H:26][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:30])[H:29])[H:28])[H:27].[H:23][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[C@:4]([H:5])([C:6]([H:18])([H:19])[H:20])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsigma\t16\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_N-C > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S([O-])(Cl)Cl.C1=CC=[N:10][CH:11]=C1>>[H:20][N:10]=CC=CC=[CH+:11].CC[C@H](C)[O:21]S([O-])(Cl)Cl 10,11=10,20;20,21=21
8099

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[O:5][S@:8](=[O:9])[Cl:10].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tpi\t8\t2')
n_Cl > σ^*_C-O CC[C@H:20](C)[O:21][S@](=O)Cl.[Cl-:10]>>CC[C@@H:20](C)[Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > π^*_O=S CC[C@H](C)O[S@:21](=[O:20])Cl.[Cl-:10]>>CC[C@H](C)O[S@-:21]([O:20][Cl:10])Cl 10=20;20,21=21
8105

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[O:5][S@:8](=[O:9])[Cl:10].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t2\t2')
n_Cl > σ^*_C-O CC[C@H:20](C)[O:21][S@](=O)Cl.[Cl-:10]>>CC[C@@H:20](C)[Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_H-C [H:20][CH2:21]C[C@H](C)O[S@](=O)Cl.[Cl-:10]>>[H:20][Cl:10].C[C@@H](C[CH2-:21])O[S@](=O)Cl 10=20;20,21=21
8105

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[O:5][S@@:8](=[O:9])[Cl:10].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_Cl > σ^*_C-O CC[C@H:20](C)[O:21][S@@](=O)Cl.[Cl-:10]>>CC[C@@H:20](C)[Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-C [CH3:20][CH2:21][C@H](C)O[S@@](=O)Cl.[Cl-:10]>>C[C@@H]([CH2-:21])O[S@@](=O)Cl.[CH3:20][Cl:10] 10=20;20,21=21
8107

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[O:5][S@@:8](=[O:9])[Cl:10].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '16\tsigma\t7\t2; 4\tsigma\t6\t2')
n_Cl > σ^*_C-O CC[C@H:20](C)[O:21][S@@](=O)Cl.[Cl-:10]>>CC[C@@H:20](C)[Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@@:22]([H:23])(CC)O[S@@](=O)Cl.[Cl-:10]>>[H-:23].[H:20][Cl:10].CC[C@:22](=[CH2:21])O[S@@](=O)Cl 10=20;20,21=21,22;22,23=23
8107

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[O:5][S@@:8](=[O:9])[Cl:10].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t4\t2')
n_Cl > σ^*_C-O CC[C@H:20](C)[O:21][S@@](=O)Cl.[Cl-:10]>>CC[C@@H:20](C)[Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_H-C [H:20][C@:21](C)(CC)O[S@@](=O)Cl.[Cl-:10]>>[H:20][Cl:10].CC[C@-:21](C)O[S@@](=O)Cl 10=20;20,21=21
8107

---

[H:26][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:30])[H:29])[H:28])[H:27].[H:23][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[C@:4]([H:5])([C:6]([H:18])([H:19])[H:20])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '16\tsigma\t29\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=CC=CC=[N:10]1.CC[C@H](C)[O@H+]S([O-])(Cl)Cl>>[H-:21].CC[C@H](C)[O@H+]S([O-])(Cl)Cl.C1=CC=[N+:10]=[C:20]=C1 10=20;20,21=21
8109

---

[H:26][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:30])[H:29])[H:28])[H:27].[H:23][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[C@:4]([H:5])([C:6]([H:18])([H:19])[H:20])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('14\tpi\t13\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S([O-])(Cl)Cl.[CH:11]1=[CH:10]C=NC=C1>>[H:20][CH:10]1C=NC=C[CH+:11]1.CC[C@H](C)[O:21]S([O-])(Cl)Cl 10,11=10,20;20,21=21
8109

---

[H:26][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:30])[H:29])[H:28])[H:27].[H:23][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[C@:4]([H:5])([C:6]([H:18])([H:19])[H:20])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('18\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@@H](CC)[O@+:21]([H:20])S([O-])(Cl)Cl.C1=CC=NC=C1>>[H:10][H:20].CC[C@H]([CH2+:11])[O:21]S([O-])(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
8109

---

[H:26][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:30])[H:29])[H:28])[H:27].[H:23][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[C@:4]([H:5])([C:6]([H:18])([H:19])[H:20])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('30\tsigma\t17\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CN=CC=C1.[H:20][O@@+:21]([C@@H](C)CC)S([O-])(Cl)Cl>>[H:10][H:20].CC[C@H](C)[O:21]S([O-])(Cl)Cl.C1=C[C+:11]=CN=C1 10,11=10,20;20,21=21
8109

---

[H:9][C:1]([H:10])([H:11])[C:3](=[O:4])[O:2][H:12].[O:5]=[S:6]([Cl:7])[Cl:8]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '1\tsigma\t9\t2')
n_O > π^*_S=O CC(=O)[OH:10].[O:21]=[S:20](Cl)Cl>>CC(=O)[OH+:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=O)[OH:10].O=S(Cl)Cl>>[H-:21].[CH2:20]1C(=O)[OH+:10]1.O=S(Cl)Cl 10=20;20,21=21
8112

---

[H:9][C:1]([H:10])([H:11])[C:3](=[O:4])[O:2][H:12].[O:5]=[S:6]([Cl:7])[Cl:8]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('9\tsigma\t1\t2', '6\tpi\t5\t2')
n_O > π^*_S=O CC(=O)[OH:10].[O:21]=[S:20](Cl)Cl>>CC(=O)[OH+:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21
σ_H-C > π^*_S=O [H:10][CH2:11]C(=O)O.[O:21]=[S:20](Cl)Cl>>[H:10][S:20]([O-:21])(Cl)Cl.[CH2+:11]C(=O)O 10,11=10,20;20,21=21
8112

---

[H:19][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:23])[H:22])[H:21])[H:20].[H:16][C:6]([H:17])([H:18])[C:4](=[O:5])[O@@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '11\tsigma\t15\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C CC(=O)[O@@H+]S([O-])(Cl)Cl.[CH:20]1=CC=[N:10]C=[CH:21]1>>CC(=O)[O@@H+]S([O-])(Cl)Cl.[CH-:21]=C[N+:10]1=CC=[CH:20]1 10=20;20,21=21
8115

---

[H:19][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:23])[H:22])[H:21])[H:20].[H:16][C:6]([H:17])([H:18])[C:4](=[O:5])[O@@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '21\tsigma\t13\t2; 12\tpi\t11\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=[N:10]C=C[CH:23]=[CH:22]1.CC(=O)[O@@H+]S([O-])(Cl)Cl>>[H:20][N+:10]1=[C:21]=[CH:22][CH-:23]C=C1.CC(=O)[O@@H+]S([O-])(Cl)Cl 10=20;20,21=21,22;22,23=23
8115

---

[H:19][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:23])[H:22])[H:21])[H:20].[H:16][C:6]([H:17])([H:18])[C:4](=[O:5])[O@@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '23\tsigma\t15\t2; 14\tsigma\t22\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][C:21]1=[C:22]([N:10]=CC=C1)[H:23].CC(=O)[O@@H+]S([O-])(Cl)Cl>>[H-:23].[H:20][N+:10]1=CC=C[C:21]#[C:22]1.CC(=O)[O@@H+]S([O-])(Cl)Cl 10=20;20,21=21,22;22,23=23
8115

---

[H:19][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:23])[H:22])[H:21])[H:20].[H:16][C:6]([H:17])([H:18])[C:4](=[O:5])[O@@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tpi\t12\t2; 13\tsigma\t21\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][C:12]1=NC=C[CH:10]=[CH:11]1.[H:20][O@+:21](C(=O)C)S([O-])(Cl)Cl>>[H+:13].[H:20][CH:10]1C=CN=[C:12]=[CH:11]1.CC(=O)[O:21]S([O-])(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
8115

---

[H:19][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:23])[H:22])[H:21])[H:20].[H:16][C:6]([H:17])([H:18])[C:4](=[O:5])[O@@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('13\tpi\t3\t2; 14\tsigma\t22\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_C-H > π_C=N > σ^*_H-O [H:13][C:12]1=CC=C[CH:10]=[N:11]1.[H:20][O@+:21](C(=O)C)S([O-])(Cl)Cl>>[H+:13].[H:20][CH:10]1C=CC=[C:12]=[N:11]1.CC(=O)[O:21]S([O-])(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
8115

---

[H:19][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:23])[H:22])[H:21])[H:20].[H:10016][C:10006]([H:10017])([H:10018])[C:10004](=[O:10005])[O@@+:10001]([H:10002])[S:10007]([O-:10008])([Cl:10009])[Cl:10010].[H:16][C:6]([H:17])([H:18])[C:4](=[O:5])[O@@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10004\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S([O-])(Cl)Cl.CC(=O)[O@@H+]S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O@@H+]S([O-])(Cl)Cl.CC(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@+:21](C(=O)C)S([O-])(Cl)Cl.C[C:11](=O)[O@@H+:10]S([O-])(Cl)Cl.C1=CC=NC=C1>>[H][O@+:10]([H:20])S([O-])(Cl)Cl.C[C+:11]=O.CC(=O)[O:21]S([O-])(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
8117

---

[H:9][C:4]([H:10])([H:11])[C:5](=[O:6])[O:7][S:1]([O-:2])([Cl:8])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tpi\t6\t2')
n_O > σ^*_S-Cl CC(=O)O[S:20]([O-:10])(Cl)[Cl:21]>>CC(=O)O[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
n_O > π^*_C=O C[C:20](=[O:21])OS([O-:10])(Cl)Cl>>C[C:20]1(OS([O:10]1)(Cl)Cl)[O-:21] 10=20;20,21=21
8118

---

[H:9][C:3]([H:10])([H:11])[C:1](=[O:2])[O:4][S@:6](=[O:7])[Cl:8].[Cl-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t8\t2')
n_Cl > π^*_C=O C[C:20](=[O:21])O[S@](=O)Cl.[Cl-:10]>>C[C:20]([O-:21])(O[S@](=O)Cl)[Cl:10] 10=20;20,21=21
n_Cl > σ^*_S-Cl CC(=O)O[S@:20](=O)[Cl:21].[Cl-:10]>>CC(=O)O[S@@:20](=O)[Cl:10].[Cl-:21] 10=20;20,21=21
8121

---

[H:9][C:3]([H:10])([H:11])[C:1](=[O:2])[O:4][S@:6](=[O:7])[Cl:8].[Cl-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2')
n_Cl > π^*_C=O C[C:20](=[O:21])O[S@](=O)Cl.[Cl-:10]>>C[C:20]([O-:21])(O[S@](=O)Cl)[Cl:10] 10=20;20,21=21
n_Cl > π^*_O=S CC(=O)O[S@:21](=[O:20])Cl.[Cl-:10]>>CC(=O)O[S@-:21]([O:20][Cl:10])Cl 10=20;20,21=21
8121

---

[H:10009][C:10004]([H:10010])([H:10011])[C@:10001]([O-:10002])([O:10003][S@:10005](=[O:10006])[Cl:10007])[Cl:10008].[H:9][C:4]([H:10])([H:11])[C@:1]([O-:2])([O:3][S@:5](=[O:6])[Cl:7])[Cl:8]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10008\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@]([O-])(O[S@](=O)Cl)Cl.C[C@:20]([O-:10])([O:21][S@](=O)Cl)Cl>>C[C@:20](=[O:10])Cl.C[C@]([O-])(O[S@](=O)Cl)Cl.[O-:21][S@](=O)Cl 10=20;20,21=21
σ_C-Cl > σ^*_C-O C[C@:10]([O-])(O[S@](=O)Cl)[Cl:11].C[C@:20]([O-])([O:21][S@](=O)Cl)Cl>>C[C@:10]([C@@:20](C)([O-])Cl)([O-])O[S@](=O)Cl.[O-:21][S@](=O)Cl.[Cl+:11] 10,11=10,20;20,21=21
8125

---

[H:9][C:4]([H:10])([H:11])[C@@:1]([O-:2])([O:3][S@:5](=[O:6])[Cl:7])[Cl:8]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tpi\t6\t2')
n_O > σ^*_C-O C[C@@:20]([O-:10])([O:21][S@](=O)Cl)Cl>>C[C@@:20](=[O:10])Cl.[O-:21][S@](=O)Cl 10=20;20,21=21
n_O > π^*_S=O C[C@@]([O-:10])(O[S@:20](=[O:21])Cl)Cl>>C[C@]1([O:10][S@@:20](O1)([O-:21])Cl)Cl 10=20;20,21=21
8126

---

[H:9][C:4]([H:10])([H:11])[C@@:1]([O-:2])([O:3][S@:5](=[O:6])[Cl:7])[Cl:8]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@:20]([O-:10])([O:21][S@](=O)Cl)Cl>>C[C@@:20](=[O:10])Cl.[O-:21][S@](=O)Cl 10=20;20,21=21
σ_S-Cl > σ^*_C-O C[C@@:20]([O-])([O:21][S@:10](=O)[Cl:11])Cl>>C[C@:20]([O-])([S@@:10](=O)[O-:21])Cl.[Cl+:11] 10,11=10,20;20,21=21
8126

---

[H:9][C:3]([H:10])([H:11])[C:1](=[O:2])[O:4][S@@:6](=[O:7])[Cl:8].[Cl-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t3\t2; 1\tsigma\t4\t2')
n_Cl > π^*_C=O C[C:20](=[O:21])O[S@@](=O)Cl.[Cl-:10]>>C[C:20]([O-:21])(O[S@@](=O)Cl)[Cl:10] 10=20;20,21=21
n_Cl > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=O)[O:23][S@@](=O)Cl.[Cl-:10]>>[H:20][Cl:10].[CH2:21]=[C:22]=O.[O-:23][S@@](=O)Cl 10=20;20,21=21,22;22,23=23
8129

---

[H:9][C:3]([H:10])([H:11])[C:1](=[O:2])[O:4][S@@:6](=[O:7])[Cl:8].[Cl-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t9\t2', '1\tpi\t2\t2')
n_Cl > π^*_C=O C[C:20](=[O:21])O[S@@](=O)Cl.[Cl-:10]>>C[C:20]([O-:21])(O[S@@](=O)Cl)[Cl:10] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10][C:20](=[O:21])O[S@@](=O)Cl.[Cl-]>>[H+:11].[CH2:10]=[C:20]([O-:21])O[S@@](=O)Cl.[Cl-] 10,11=10,20;20,21=21
8129

---

[H:9][C:4]([H:10])([H:11])[C@:1]([O-:2])([O:3][S@@:5](=[O:6])[Cl:7])[Cl:8]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@:20]([O-:10])([O:21][S@@](=O)Cl)Cl>>C[C@:20](=[O:10])Cl.[O-:21][S@@](=O)Cl 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@:20]([O-])([O:21][S@@](=O)Cl)Cl>>[H:10][C@@:20]([CH2+:11])([O-])Cl.[O-:21][S@@](=O)Cl 10,11=10,20;20,21=21
8131

---

[H:9][C:4]([H:10])([H:11])[C@@:1]([O-:2])([O:3][S@@:5](=[O:6])[Cl:7])[Cl:8]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@:20]([O-:10])([O:21][S@@](=O)Cl)Cl>>C[C@@:20](=[O:10])Cl.[O-:21][S@@](=O)Cl 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@@:20]([O-])([O:21][S@@](=O)Cl)Cl>>[H:10][C@:20]([CH2+:11])([O-])Cl.[O-:21][S@@](=O)Cl 10,11=10,20;20,21=21
8134

---

[H:19][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:23])[H:22])[H:21])[H:20].[H:16][C:6]([H:17])([H:18])[C:4](=[O:5])[O@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '14\tpi\t15\t2; 11\tpi\t12\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > π^*_C=C > π^*_C=C CC(=O)[O@H+]S([O-])(Cl)Cl.[CH:22]1=[CH:23]C=[N:10][CH:20]=[CH:21]1>>CC(=O)[O@H+]S([O-])(Cl)Cl.[CH-:23]1[CH:22]=[CH:21][CH:20]=[N+:10]=C1 10=20;20,21=21,22;22,23=23
8137

---

[H:19][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:23])[H:22])[H:21])[H:20].[H:16][C:6]([H:17])([H:18])[C:4](=[O:5])[O@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '23\tsigma\t15\t2; 11\tsigma\t19\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][C:22]1=CC=[N:10]C=[C:21]1[H:20].CC(=O)[O@H+]S([O-])(Cl)Cl>>[H-:23].[H:20][N+:10]1=CC=[C:22]=[C:21]=C1.CC(=O)[O@H+]S([O-])(Cl)Cl 10=20;20,21=21,22;22,23=23
8137

---

[H:19][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:23])[H:22])[H:21])[H:20].[H:16][C:6]([H:17])([H:18])[C:4](=[O:5])[O@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '19\tsigma\t11\t2; 12\tsigma\t13\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=[N:10]C=C1.CC(=O)[O@H+]S([O-])(Cl)Cl>>[H:20][N+:10](=[CH-:23])C=C[C:21]#[CH:22].CC(=O)[O@H+]S([O-])(Cl)Cl 10=20;20,21=21,22;22,23=23
8137

---

[H:19][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:23])[H:22])[H:21])[H:20].[H:16][C:6]([H:17])([H:18])[C:4](=[O:5])[O@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '15\tpi\t14\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > π^*_C=C CC(=O)[O@H+]S([O-])(Cl)Cl.C1=CC=[N:10][CH:21]=[CH:20]1>>CC(=O)[O@H+]S([O-])(Cl)Cl.[CH-:21]1[CH:20]2[N+:10]1=CC=C2 10=20;20,21=21
8137

---

[H:19][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:23])[H:22])[H:21])[H:20].[H:16][C:6]([H:17])([H:18])[C:4](=[O:5])[O@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '12\tpi\t11\t2; 15\tpi\t14\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > π^*_C=C > π^*_C=C CC(=O)[O@H+]S([O-])(Cl)Cl.[CH:21]1=[CH:20]C=[N:10][CH:23]=[CH:22]1>>CC(=O)[O@H+]S([O-])(Cl)Cl.[CH-:23]1[CH:22]=[CH:21][CH:20]2[N+:10]1=C2 10=20;20,21=21,22;22,23=23
8137

---

[H:19][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:23])[H:22])[H:21])[H:20].[H:16][C:6]([H:17])([H:18])[C:4](=[O:5])[O@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsigma\t14\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_N-C > σ^*_H-O [H:20][O@@+:21](C(=O)C)S([O-])(Cl)Cl.C1=CC=[N:10][CH:11]=C1>>[H:20][N:10]=CC=CC=[CH+:11].CC(=O)[O:21]S([O-])(Cl)Cl 10,11=10,20;20,21=21
8137

---

[H:19][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:23])[H:22])[H:21])[H:20].[H:16][C:6]([H:17])([H:18])[C:4](=[O:5])[O@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('14\tpi\t15\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@@+:21](C(=O)C)S([O-])(Cl)Cl.C1=CC=N[CH:10]=[CH:11]1>>[H:20][CH:10]1[CH+:11]C=CC=N1.CC(=O)[O:21]S([O-])(Cl)Cl 10,11=10,20;20,21=21
8137

---

[H:11][C:1]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:7])([C:8]([H:16])([H:17])[H:18])[O-:2].[O:5]=[S:6]([Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '14\tsigma\t3\t2')
n_O > π^*_S=O CC[C@H](C)[O-:10].[O:21]=[S:20](Cl)Cl>>CC[C@H](C)[O:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[C@H](C)[O-:10].O=S(Cl)Cl>>[H:20][O:10][C@@H](C)[CH-:21]C.O=S(Cl)Cl 10=20;20,21=21
8140

---

[H:11][C:1]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:7])([C:8]([H:16])([H:17])[H:18])[O-:2].[O:10005]=[S:10006]([Cl:10009])[Cl:10010].[O:5]=[S:6]([Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('10006\tpi\t10005\t2', '6\tpi\t5\t2')
n_O > π^*_S=O CC[C@H](C)[O-:10].O=S(Cl)Cl.[O:21]=[S:20](Cl)Cl>>CC[C@H](C)[O:10][S:20]([O-:21])(Cl)Cl.O=S(Cl)Cl 10=20;20,21=21
π_S=O > π^*_S=O CC[C@H](C)[O-].[O:11]=[S:10](Cl)Cl.[O:21]=[S:20](Cl)Cl>>CC[C@H](C)[O-].[O-:21][S:20]([S:10]([O+:11])(Cl)Cl)(Cl)Cl 10,11=10,20;20,21=21
8142

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[O:9][S:1]([O-:2])([Cl:10])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t14\t2')
n_O > σ^*_S-Cl CC[C@H](C)O[S:20]([O-:10])(Cl)[Cl:21]>>CC[C@H](C)O[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)[C@H](C)OS([O-:10])(Cl)Cl>>[H-:21].C[CH:20]1[C@@H](OS([O:10]1)(Cl)Cl)C 10=20;20,21=21
8143

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[O:9][S:1]([O-:2])([Cl:10])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t9\t2')
n_O > σ^*_S-Cl CC[C@H](C)O[S:20]([O-:10])(Cl)[Cl:21]>>CC[C@H](C)O[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-O CC[C@H:20](C)[O:21]S([O-:10])(Cl)Cl>>CC[C@@H:20](C)[O:10]S([O-:21])(Cl)Cl 10=20;20,21=21
8143

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[O:9][S:1]([O-:2])([Cl:10])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t5\t2; 6\tsigma\t9\t2')
n_O > σ^*_S-Cl CC[C@H](C)O[S:20]([O-:10])(Cl)[Cl:21]>>CC[C@H](C)O[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@H:22](C)[O:23]S([O-:10])(Cl)Cl>>[H:20][O:10]S([O-:23])(Cl)Cl.C[CH:21]=[C@@H:22]C 10=20;20,21=21,22;22,23=23
8143

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[O:9][S:1]([O-:2])([Cl:10])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_S-Cl CC[C@H](C)O[S:20]([O-:10])(Cl)[Cl:21]>>CC[C@H](C)O[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21](C)(CC)OS([O-:10])(Cl)Cl>>[H:20][O:10]S(O[C@@-:21](C)CC)(Cl)Cl 10=20;20,21=21
8143

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[O:9][S:1]([O-:2])([Cl:10])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl CC[C@H](C)O[S:20]([O-:10])(Cl)[Cl:21]>>CC[C@H](C)O[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_S-Cl [H:11][CH:10](C)[C@H](C)O[S:20]([O-])(Cl)[Cl:21]>>[H+:11].C[C@H]1[CH:10]([S:20](O1)([O-])Cl)C.[Cl-:21] 10,11=10,20;20,21=21
8143

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[O:9][S:1]([O-:2])([Cl:10])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t16\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl CC[C@H](C)O[S:20]([O-:10])(Cl)[Cl:21]>>CC[C@H](C)O[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_S-Cl [H:11][CH2:10][C@@H](CC)O[S:20]([O-])(Cl)[Cl:21]>>[H+:11].CC[C@@H]1[CH2:10][S:20](O1)([O-])Cl.[Cl-:21] 10,11=10,20;20,21=21
8143

---

[H:10011][C:10004]([H:10012])([H:10013])[C:10005]([H:10014])([H:10015])[C@:10006]([H:10007])([C:10008]([H:10016])([H:10017])[H:10018])[O:10009][S:10001]([O-:10002])([Cl:10010])[Cl:10003].[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[O:9][S:1]([O-:2])([Cl:10])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl CC[C@H](C)OS([O-])(Cl)Cl.CC[C@H](C)O[S:20]([O-:10])(Cl)[Cl:21]>>CC[C@H](C)O[S:20](=[O:10])Cl.CC[C@H](C)OS([O-])(Cl)Cl.[Cl-:21] 10=20;20,21=21
σ_S-O > σ^*_S-Cl CC[C@H](C)O[S:10]([O-:11])(Cl)Cl.CC[C@H](C)O[S:20]([O-])(Cl)[Cl:21]>>CC[C@H](C)O[S:20]([O-])([S:10](O[C@@H](C)CC)(Cl)Cl)Cl.[O:11].[Cl-:21] 10,11=10,20;20,21=21
8145

---

[H:10011][C:10004]([H:10012])([H:10013])[C:10005]([H:10014])([H:10015])[C@:10006]([H:10007])([C:10008]([H:10016])([H:10017])[H:10018])[O:10009][S:10001]([O-:10002])([Cl:10010])[Cl:10003].[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[O:9][S:1]([O-:2])([Cl:10])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl CC[C@H](C)OS([O-])(Cl)Cl.CC[C@H](C)O[S:20]([O-:10])(Cl)[Cl:21]>>CC[C@H](C)O[S:20](=[O:10])Cl.CC[C@H](C)OS([O-])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_Cl > σ^*_S-Cl CC[C@H](C)OS([O-])(Cl)[Cl:10].CC[C@H](C)O[S:20]([O-])(Cl)[Cl:21]>>CC[C@H](C)OS([O-])(Cl)[Cl+:10][S:20]([O-])(O[C@@H](C)CC)Cl.[Cl-:21] 10=20;20,21=21
8145

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[O:5][S@:8](=[O:9])[Cl:10].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_Cl > σ^*_C-O CC[C@H:20](C)[O:21][S@](=O)Cl.[Cl-:10]>>CC[C@@H:20](C)[Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-C C[CH2:20][C@H:21](C)O[S@](=O)Cl.[Cl-:10]>>C[CH2:20][Cl:10].C[C@@H-:21]O[S@](=O)Cl 10=20;20,21=21
8146

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[O:5][S@:8](=[O:9])[Cl:10].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t2\t2; 3\tsigma\t4\t2')
n_Cl > σ^*_C-O CC[C@H:20](C)[O:21][S@](=O)Cl.[Cl-:10]>>CC[C@@H:20](C)[Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][C@H:23](C)O[S@](=O)Cl.[Cl-:10]>>[H:20][Cl:10].C[C@@H-:23]O[S@](=O)Cl.[CH2:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
8146

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[O:5][S@:8](=[O:9])[Cl:10].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O CC[C@H:20](C)[O:21][S@](=O)Cl.[Cl-:10]>>CC[C@@H:20](C)[Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-O CC[C@H:20](C)[O:21][S@](=O)[Cl:10].[Cl-]>>CC[C@@H:20](C)[Cl+:10][S@@](=O)[O-:21].[Cl-] 10=20;20,21=21
8146

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[O:5][S@@:8](=[O:9])[Cl:10].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '16\tsigma\t7\t2; 4\tsigma\t5\t2')
n_Cl > σ^*_C-O CC[C@H:20](C)[O:21][S@@](=O)Cl.[Cl-:10]>>CC[C@@H:20](C)[Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@@H:22](CC)[O:23][S@@](=O)Cl.[Cl-:10]>>[H:20][Cl:10].CC[C@@H:22]=[CH2:21].[O-:23][S@@](=O)Cl 10=20;20,21=21,22;22,23=23
8148

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[O:5][S@@:8](=[O:9])[Cl:10].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tpi\t9\t2')
n_Cl > σ^*_C-O CC[C@H:20](C)[O:21][S@@](=O)Cl.[Cl-:10]>>CC[C@@H:20](C)[Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > π^*_S=O CC[C@H](C)O[S@@:20](=[O:21])Cl.[Cl-:10]>>CC[C@H](C)O[S@@:20]([O-:21])(Cl)[Cl:10] 10=20;20,21=21
8148

---

[H:11][C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C@:4]([H:6])([C:7]([H:16])([H:17])[H:18])[O:5][S@@:8](=[O:9])[Cl:10].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t16\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O CC[C@H:20](C)[O:21][S@@](=O)Cl.[Cl-:10]>>CC[C@@H:20](C)[Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10][C@@H:20](CC)[O:21][S@@](=O)Cl.[Cl-]>>[H+:11].CC[C@@H:20]=[CH2:10].[O-:21][S@@](=O)Cl.[Cl-] 10,11=10,20;20,21=21
8148

---

[H:10][C:1]([H:11])([C:3]([H:12])([H:13])[O:4][H:14])[C:7]([H:15])([H:16])[O:2][H:17].[O:5]=[S:6]([Cl:8])[Cl:9]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '3\tsigma\t12\t2')
n_O > π^*_S=O C(CO)C[OH:10].[O:21]=[S:20](Cl)Cl>>C(CO)C[OH+:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CC[OH:10])O.O=S(Cl)Cl>>[H-:21].C1C[OH+:10][CH:20]1O.O=S(Cl)Cl 10=20;20,21=21
8150

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:19][C:5]([H:20])([C:6]([H:21])([H:22])[O:7][H:23])[C:4]([H:17])([H:18])[O@@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '21\tsigma\t6\t2; 5\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH2:23][O@@H+]S([O-])(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2-:23][O@@H+]S([O-])(Cl)Cl.[CH2:22]=[CH:21]O 10=20;20,21=21,22;22,23=23
8153

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:19][C:5]([H:20])([C:6]([H:21])([H:22])[O:7][H:23])[C:4]([H:17])([H:18])[O@@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '15\tsigma\t27\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=CC=CC=[N:10]1.C(CO)C[O@@H+]S([O-])(Cl)Cl>>[H-:21].C1=CC=[N+:10]=[C:20]=C1.C(CO)C[O@@H+]S([O-])(Cl)Cl 10=20;20,21=21
8153

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:19][C:5]([H:20])([C:6]([H:21])([H:22])[O:7][H:23])[C:4]([H:17])([H:18])[O@@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('12\tpi\t13\t2; 14\tpi\t3\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S([O-])(Cl)Cl 10=20;20,21=21
π_C=N > π_C=C > σ^*_H-O [H:20][O@+:21](CCCO)S([O-])(Cl)Cl.[CH:10]1=[CH:11][CH:12]=[N:13]C=C1>>[H:20][CH:10]1[CH:11]=[CH:12][N+:13]C=C1.C(CO)C[O:21]S([O-])(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
8153

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:19][C:5]([H:20])([C:6]([H:21])([H:22])[O:7][H:23])[C:4]([H:17])([H:18])[O@@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('15\tpi\t16\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S([O-])(Cl)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@+:21](CCCO)S([O-])(Cl)Cl.C1=CC=N[CH:10]=[CH:11]1>>[H:20][CH:10]1[CH+:11]C=CC=N1.C(CO)C[O:21]S([O-])(Cl)Cl 10,11=10,20;20,21=21
8153

---

[H:10024][C:10012]1=[C:10013]([C:10014](=[N:10003][C:10015](=[C:10016]1[H:10028])[H:10027])[H:10026])[H:10025].[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:19][C:5]([H:20])([C:6]([H:21])([H:22])[O:7][H:23])[C:4]([H:17])([H:18])[O@@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10027\tsigma\t10015\t2; 10003\tpi\t10014\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S([O-])(Cl)Cl.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1=CC=NC=C1.C(CO)C[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > π^*_N=C [H:20][C:21]1=CC=C[CH:23]=[N:22]1.C1=CC=[N:10]C=C1.C(CO)C[O@@H+]S([O-])(Cl)Cl>>[H:20][N+:10]1=CC=CC=C1.[CH-:23]1C=CC=[C:21]=[N:22]1.C(CO)C[O@@H+]S([O-])(Cl)Cl 10=20;20,21=21,22;22,23=23
8154

---

[H:10][C:4]([H:11])([C:5]([H:12])([H:13])[O:6][H:14])[C:7]([H:15])([H:16])[O:8][S:1]([O-:2])([Cl:9])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > σ^*_S-Cl C(CO)CO[S:20]([O-:10])(Cl)[Cl:21]>>C(CO)CO[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_O-C C([CH2:21][OH:20])COS([O-:10])(Cl)Cl>>[CH2-:21]CCOS([O:10][OH:20])(Cl)Cl 10=20;20,21=21
8156

---

[H:10][C:2]([H:11])([C:3]([H:12])([H:13])[O:6][H:14])[C:4]([H:15])([H:16])[O:5][S@:7](=[O:8])[Cl:9].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_Cl > σ^*_C-O C(CO)[CH2:20][O:21][S@](=O)Cl.[Cl-:10]>>C(CO)[CH2:20][Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-O C([CH2:20][OH:21])CO[S@](=O)Cl.[Cl-:10]>>C(CO[S@](=O)Cl)[CH2:20][Cl:10].[OH-:21] 10=20;20,21=21
8159

---

[H:10][C:2]([H:11])([C:3]([H:12])([H:13])[O:6][H:14])[C:4]([H:15])([H:16])[O:5][S@:7](=[O:8])[Cl:9].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsigma\t2\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O C(CO)[CH2:20][O:21][S@](=O)Cl.[Cl-:10]>>C(CO)[CH2:20][Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](CO)[CH2:20][O:21][S@](=O)Cl.[Cl-]>>[H:10][CH2:20][CH+:11]CO.[O-:21][S@](=O)Cl.[Cl-] 10,11=10,20;20,21=21
8159

---

[H:23][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:19][C:5]([H:20])([C:4]([H:17])([H:18])[O@@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11])[C:6]([H:21])([H:22])[Cl:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '1\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)CCl 10=20;20,21=21
n_N > σ^*_O-C C1=CC=[N:10]C=C1.C([CH2:21][O@@H+:20]S([O-])(Cl)Cl)CCl>>[CH2-:21]CCCl.C1=CC=[N+:10](C=C1)[O@H+:20]S([O-])(Cl)Cl 10=20;20,21=21
8164

---

[H:23][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:19][C:5]([H:20])([C:4]([H:17])([H:18])[O@@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11])[C:6]([H:21])([H:22])[Cl:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '4\tsigma\t17\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)CCl 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20](CCCl)[O@@H+]S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H-:21].C1=CC=[N+:10](C=C1)[CH:20](CCCl)[O@@H+]S([O-])(Cl)Cl 10=20;20,21=21
8164

---

[H:23][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:19][C:5]([H:20])([C:4]([H:17])([H:18])[O@@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11])[C:6]([H:21])([H:22])[Cl:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '17\tsigma\t4\t2; 5\tsigma\t6\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)CCl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH2:23]Cl)[O@@H+]S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2-:23]Cl.[CH2:22]=[CH:21][O@@H+]S([O-])(Cl)Cl 10=20;20,21=21,22;22,23=23
8164

---

[H:23][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:19][C:5]([H:20])([C:4]([H:17])([H:18])[O@@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11])[C:6]([H:21])([H:22])[Cl:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '24\tsigma\t13\t2; 12\tsigma\t16\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)CCl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C[N:10]=C1.C(C[O@@H+]S([O-])(Cl)Cl)CCl>>[H:20][N+:10](=C[C:21]#[CH:22])C=[CH-:23].C(C[O@@H+]S([O-])(Cl)Cl)CCl 10=20;20,21=21,22;22,23=23
8164

---

[H:23][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:19][C:5]([H:20])([C:4]([H:17])([H:18])[O@@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11])[C:6]([H:21])([H:22])[Cl:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '25\tsigma\t14\t2; 13\tsigma\t24\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)CCl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][C:22]1=CC=C[N:10]=[C:21]1[H:20].C(C[O@@H+]S([O-])(Cl)Cl)CCl>>[H-:23].[H:20][N+:10]1=[C:21]=[C:22]=CC=C1.C(C[O@@H+]S([O-])(Cl)Cl)CCl 10=20;20,21=21,22;22,23=23
8164

---

[H:23][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:19][C:5]([H:20])([C:4]([H:17])([H:18])[O@@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11])[C:6]([H:21])([H:22])[Cl:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)CCl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21](C[CH2:10][CH2:11]Cl)S([O-])(Cl)Cl.C1=CC=NC=C1>>[H:20][CH2:10]C[O:21]S([O-])(Cl)Cl.[CH2+:11]Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
8164

---

[H:23][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:19][C:5]([H:20])([C:4]([H:17])([H:18])[O@@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11])[C:6]([H:21])([H:22])[Cl:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)CCl 10=20;20,21=21
σ_Cl-C > σ^*_H-O [H:20][O@+:21](CC[CH2:11][Cl:10])S([O-])(Cl)Cl.C1=CC=NC=C1>>[H:20][Cl:10].[CH2+:11]CC[O:21]S([O-])(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
8164

---

[H:23][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:19][C:5]([H:20])([C:4]([H:17])([H:18])[O@@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11])[C:6]([H:21])([H:22])[Cl:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('12\tpi\t13\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)CCl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@+:21](CCCCl)S([O-])(Cl)Cl.[CH:10]1=[CH:11]C=NC=C1>>[H:20][CH:10]1C=CN=C[CH+:11]1.C(C[O:21]S([O-])(Cl)Cl)CCl 10,11=10,20;20,21=21
8164

---

[H:23][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:19][C:5]([H:20])([C:4]([H:17])([H:18])[O@@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11])[C:6]([H:21])([H:22])[Cl:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('19\tsigma\t5\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)CCl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C[O@@+:21]([H:20])S([O-])(Cl)Cl)CCl.C1=CC=NC=C1>>[H:10][H:20].C1=CC=NC=C1.C([CH+:11]CCl)[O:21]S([O-])(Cl)Cl 10,11=10,20;20,21=21
8164

---

[H:23][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:10019][C:10005]([H:10020])([C:10004]([H:10017])([H:10018])[O@@+:10001]([H:10002])[S:10008]([O-:10009])([Cl:10010])[Cl:10011])[C:10006]([H:10021])([H:10022])[Cl:10007].[H:19][C:5]([H:20])([C:4]([H:17])([H:18])[O@@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11])[C:6]([H:21])([H:22])[Cl:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1.C(C[O@@H+]S([O-])(Cl)Cl)CCl>>[H:20][N+:10]1=CC=CC=C1.C(C[O@@H+]S([O-])(Cl)Cl)CCl.C(C[O:21]S([O-])(Cl)Cl)CCl 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][O@+:10](CCCCl)S([O-])(Cl)Cl.[H:20][O@+:21](CCCCl)S([O-])(Cl)Cl.C1=CC=NC=C1>>[H+:11].[H:20][O@+:10](CCCCl)S([O-])(Cl)Cl.C1=CC=NC=C1.C(C[O:21]S([O-])(Cl)Cl)CCl 10,11=10,20;20,21=21
8166

---

[H:10][C:4]([H:11])([C:5]([H:12])([H:13])[O:6][S:1]([O-:2])([Cl:7])[Cl:3])[C:8]([H:14])([H:15])[Cl:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > σ^*_S-Cl C(CO[S:20]([O-:10])(Cl)[Cl:21])CCl>>C(CO[S:20](=[O:10])Cl)CCl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-O C([CH2:20][O:21]S([O-:10])(Cl)Cl)CCl>>C([CH2:20][O:10]S([O-:21])(Cl)Cl)CCl 10=20;20,21=21
8167

---

[H:10010][C:10004]([H:10011])([C:10005]([H:10012])([H:10013])[O:10006][S:10001]([O-:10002])([Cl:10007])[Cl:10003])[C:10008]([H:10014])([H:10015])[Cl:10009].[H:10][C:4]([H:11])([C:5]([H:12])([H:13])[O:6][S:1]([O-:2])([Cl:7])[Cl:3])[C:8]([H:14])([H:15])[Cl:9]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl C(COS([O-])(Cl)Cl)CCl.C(CO[S:20]([O-:10])(Cl)[Cl:21])CCl>>C(CO[S:20](=[O:10])Cl)CCl.C(COS([O-])(Cl)Cl)CCl.[Cl-:21] 10=20;20,21=21
n_Cl > σ^*_S-Cl C(COS([O-])(Cl)[Cl:10])CCl.C(CO[S:20]([O-])(Cl)[Cl:21])CCl>>C(COS([O-])(Cl)[Cl+:10][S:20]([O-])(OCCCCl)Cl)CCl.[Cl-:21] 10=20;20,21=21
8169

---

[H:10][C:2]([H:11])([C:4]([H:14])([H:15])[O:5][S@:7](=[O:8])[Cl:9])[C:3]([H:12])([H:13])[Cl:6].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_Cl > σ^*_C-O C([CH2:20][O:21][S@](=O)Cl)CCl.[Cl-:10]>>C([CH2:20][Cl:10])CCl.[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-Cl C(CO[S@](=O)Cl)[CH2:20][Cl:21].[Cl-:10]>>C(CO[S@](=O)Cl)[CH2:20][Cl:10].[Cl-:21] 10=20;20,21=21
8170

---

[H:10][C:2]([H:11])([C:4]([H:14])([H:15])[O:5][S@:7](=[O:8])[Cl:9])[C:3]([H:12])([H:13])[Cl:6].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t12\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O C([CH2:20][O:21][S@](=O)Cl)CCl.[Cl-:10]>>C([CH2:20][Cl:10])CCl.[O-:21][S@](=O)Cl 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C[CH2:20][O:21][S@](=O)Cl)Cl.[Cl-]>>[H+:11].C1[CH2:20][CH:10]1Cl.[O-:21][S@](=O)Cl.[Cl-] 10,11=10,20;20,21=21
8170

---

[H:10010][C:10002]([H:10011])([C:10004]([H:10014])([H:10015])[O:10005][S@:10007](=[O:10008])[Cl:10009])[C:10003]([H:10012])([H:10013])[Cl:10006].[H:10][C:2]([H:11])([C:4]([H:14])([H:15])[O:5][S@:7](=[O:8])[Cl:9])[C:3]([H:12])([H:13])[Cl:6].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10014\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O C(CO[S@](=O)Cl)CCl.C([CH2:20][O:21][S@](=O)Cl)CCl.[Cl-:10]>>C(CO[S@](=O)Cl)CCl.C([CH2:20][Cl:10])CCl.[O-:21][S@](=O)Cl 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](CCCl)O[S@](=O)Cl.C([CH2:20][O:21][S@](=O)Cl)CCl.[Cl-]>>[H+:11].C([CH2:20][CH:10](CCCl)O[S@](=O)Cl)CCl.[O-:21][S@](=O)Cl.[Cl-] 10,11=10,20;20,21=21
8171

---

[H:23][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:19][C:5]([H:20])([C:4]([H:17])([H:18])[O@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11])[C:6]([H:21])([H:22])[Cl:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '5\tsigma\t6\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)CCl 10=20;20,21=21
n_N > σ^*_C-C C1=CC=[N:10]C=C1.[CH2:20](C[O@H+]S([O-])(Cl)Cl)[CH2:21]Cl>>[CH2-:21]Cl.C1=CC=[N+:10](C=C1)[CH2:20]C[O@H+]S([O-])(Cl)Cl 10=20;20,21=21
8174

---

[H:23][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:19][C:5]([H:20])([C:4]([H:17])([H:18])[O@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11])[C:6]([H:21])([H:22])[Cl:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '15\tpi\t16\t2; 12\tpi\t13\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)CCl 10=20;20,21=21
n_N > π^*_C=C > π^*_C=C [CH:22]1=[CH:23]C=[N:10][CH:20]=[CH:21]1.C(C[O@H+]S([O-])(Cl)Cl)CCl>>[CH-:23]1[CH:22]=[CH:21][CH:20]=[N+:10]=C1.C(C[O@H+]S([O-])(Cl)Cl)CCl 10=20;20,21=21,22;22,23=23
8174

---

[H:23][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:19][C:5]([H:20])([C:4]([H:17])([H:18])[O@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11])[C:6]([H:21])([H:22])[Cl:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('15\tpi\t16\t2; 12\tsigma\t23\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)CCl 10=20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][C:12]1=CC=N[CH:10]=[CH:11]1.[H:20][O@@+:21](CCCCl)S([O-])(Cl)Cl>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CC=N1.C(C[O:21]S([O-])(Cl)Cl)CCl 10,11=10,20;12,13=11,12;20,21=21
8174

---

[H:23][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:19][C:5]([H:20])([C:4]([H:17])([H:18])[O@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11])[C:6]([H:21])([H:22])[Cl:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tpi\t14\t2; 13\tsigma\t24\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)CCl 10=20;20,21=21
σ_C-H > π_N=C > σ^*_H-O [H:13][C:12]1=CC=C[N:10]=[CH:11]1.[H:20][O@@+:21](CCCCl)S([O-])(Cl)Cl>>[H+:13].[H:20][N:10]1C=CC=[C:12]=[CH:11]1.C(C[O:21]S([O-])(Cl)Cl)CCl 10,11=10,20;12,13=11,12;20,21=21
8174

---

[H:23][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:10019][C:10005]([H:10020])([C:10004]([H:10017])([H:10018])[O@+:10001]([H:10002])[S:10008]([O-:10009])([Cl:10010])[Cl:10011])[C:10006]([H:10021])([H:10022])[Cl:10007].[H:19][C:5]([H:20])([C:4]([H:17])([H:18])[O@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11])[C:6]([H:21])([H:22])[Cl:7]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1.C(C[O@H+]S([O-])(Cl)Cl)CCl>>[H:20][N+:10]1=CC=CC=C1.C(C[O@H+]S([O-])(Cl)Cl)CCl.C(C[O:21]S([O-])(Cl)Cl)CCl 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O@@+:11](CCCCl)S([O-])(Cl)Cl.[H:20][O@@+:21](CCCCl)S([O-])(Cl)Cl.C1=CC=NC=C1>>[H:10][H:20].C1=CC=NC=C1.C(C[O:21]S([O-])(Cl)Cl)CCl.C(C[O+2:11]S([O-])(Cl)Cl)CCl 10,11=10,20;20,21=21
8176

---

[H:10][C:2]([H:11])([C:3]([H:12])([H:13])[O:6][H:14])[C:4]([H:15])([H:16])[O:5][S@@:7](=[O:8])[Cl:9].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t10\t2')
n_Cl > σ^*_C-O C(CO)[CH2:20][O:21][S@@](=O)Cl.[Cl-:10]>>C(CO)[CH2:20][Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-H [H:21][CH:20](CO)CO[S@@](=O)Cl.[Cl-:10]>>[H-:21].C([CH:20](CO[S@@](=O)Cl)[Cl:10])O 10=20;20,21=21
8177

---

[H:10][C:2]([H:11])([C:3]([H:12])([H:13])[O:6][H:14])[C:4]([H:15])([H:16])[O:5][S@@:7](=[O:8])[Cl:9].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t6\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O C(CO)[CH2:20][O:21][S@@](=O)Cl.[Cl-:10]>>C(CO)[CH2:20][Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
σ_C-O > σ^*_C-O C([CH2:10][OH:11])[CH2:20][O:21][S@@](=O)Cl.[Cl-]>>C1[CH2:10][CH2:20]1.[OH+:11].[O-:21][S@@](=O)Cl.[Cl-] 10,11=10,20;20,21=21
8177

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:19][C:5]([H:20])([C:6]([H:21])([H:22])[O:7][H:23])[C:4]([H:17])([H:18])[O@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '19\tsigma\t5\t2; 4\tsigma\t17\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH:21](CO)[CH:22]([H:23])[O@H+]S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H-:23].[H:20][N+:10]1=CC=CC=C1.C([CH:21]=[CH:22][O@H+]S([O-])(Cl)Cl)O 10=20;20,21=21,22;22,23=23
8179

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:19][C:5]([H:20])([C:6]([H:21])([H:22])[O:7][H:23])[C:4]([H:17])([H:18])[O@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '6\tsigma\t21\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20](CC[O@H+]S([O-])(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H-:21].C1=CC=[N+:10](C=C1)[CH:20](CC[O@H+]S([O-])(Cl)Cl)O 10=20;20,21=21
8179

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:19][C:5]([H:20])([C:6]([H:21])([H:22])[O:7][H:23])[C:4]([H:17])([H:18])[O@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '26\tsigma\t14\t2; 13\tpi\t12\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=[N:10]C=C[CH:23]=[CH:22]1.C(CO)C[O@H+]S([O-])(Cl)Cl>>[H:20][N+:10]1=[C:21]=[CH:22][CH-:23]C=C1.C(CO)C[O@H+]S([O-])(Cl)Cl 10=20;20,21=21,22;22,23=23
8179

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:19][C:5]([H:20])([C:6]([H:21])([H:22])[O:7][H:23])[C:4]([H:17])([H:18])[O@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('21\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](CC[O@+:21]([H:20])S([O-])(Cl)Cl)O.C1=CC=NC=C1>>[H:10][H:20].C1=CC=NC=C1.C(C[O:21]S([O-])(Cl)Cl)[CH+:11]O 10,11=10,20;20,21=21
8179

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:10019][C:10005]([H:10020])([C:10006]([H:10021])([H:10022])[O:10007][H:10023])[C:10004]([H:10017])([H:10018])[O@+:10001]([H:10002])[S:10008]([O-:10009])([Cl:10010])[Cl:10011].[H:19][C:5]([H:20])([C:6]([H:21])([H:22])[O:7][H:23])[C:4]([H:17])([H:18])[O@+:1]([H:2])[S:8]([O-:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1.C(CO)C[O@H+]S([O-])(Cl)Cl>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O@H+]S([O-])(Cl)Cl.C(CO)C[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O@@+:11](CCCO)S([O-])(Cl)Cl.[H:20][O@@+:21](CCCO)S([O-])(Cl)Cl.C1=CC=NC=C1>>[H:10][H:20].C1=CC=NC=C1.C(CO)C[O:21]S([O-])(Cl)Cl.C(CO)C[O+2:11]S([O-])(Cl)Cl 10,11=10,20;20,21=21
8181

---

[H:13][C:1]([H:14])([H:15])[C:3]([H:16])([H:17])[O:4][C:7](=[O:8])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[O:2][H:22].[O:5]=[S:6]([Cl:11])[Cl:12]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > π^*_S=O CCOC(=O)CC[OH:10].[O:21]=[S:20](Cl)Cl>>CCOC(=O)CC[OH+:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21
n_O > σ^*_O-C C[CH2:21][O:20]C(=O)CC[OH:10].O=S(Cl)Cl>>C[CH2-:21].C1C[OH+:10][O:20]C1=O.O=S(Cl)Cl 10=20;20,21=21
8182

---

[H:13][C:1]([H:14])([H:15])[C:3]([H:16])([H:17])[O:4][C:7](=[O:8])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[O:2][H:22].[O:5]=[S:6]([Cl:11])[Cl:12]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '7\tsigma\t4\t2')
n_O > π^*_S=O CCOC(=O)CC[OH:10].[O:21]=[S:20](Cl)Cl>>CCOC(=O)CC[OH+:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21
n_O > σ^*_C-O CC[O:21][C:20](=O)CC[OH:10].O=S(Cl)Cl>>CC[O-:21].C1C[OH+:10][C:20]1=O.O=S(Cl)Cl 10=20;20,21=21
8182

---

[H:13][C:1]([H:14])([H:15])[C:3]([H:16])([H:17])[O:4][C:7](=[O:8])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[O:2][H:22].[O:5]=[S:6]([Cl:11])[Cl:12]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '16\tsigma\t3\t2')
n_O > π^*_S=O CCOC(=O)CC[OH:10].[O:21]=[S:20](Cl)Cl>>CCOC(=O)CC[OH+:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)OC(=O)CC[OH:10].O=S(Cl)Cl>>[H:20][OH+:10]CCC(=O)O[CH-:21]C.O=S(Cl)Cl 10=20;20,21=21
8182

---

[H:13][C:1]([H:14])([H:15])[C:3]([H:16])([H:17])[O:4][C:7](=[O:8])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[O:2][H:22].[O:5]=[S:6]([Cl:11])[Cl:12]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('13\tsigma\t1\t2', '6\tpi\t5\t2')
n_O > π^*_S=O CCOC(=O)CC[OH:10].[O:21]=[S:20](Cl)Cl>>CCOC(=O)CC[OH+:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21
σ_H-C > π^*_S=O [H:10][CH2:11]COC(=O)CCO.[O:21]=[S:20](Cl)Cl>>[H:10][S:20]([O-:21])(Cl)Cl.[CH2+:11]COC(=O)CCO 10,11=10,20;20,21=21
8182

---

[H:13][C:1]([H:14])([H:15])[C:3]([H:16])([H:17])[O:4][C:7](=[O:8])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[O:2][H:22].[O:10005]=[S:10006]([Cl:10011])[Cl:10012].[O:5]=[S:6]([Cl:11])[Cl:12]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('10006\tsigma\t10011\t2', '6\tpi\t5\t2')
n_O > π^*_S=O CCOC(=O)CC[OH:10].O=S(Cl)Cl.[O:21]=[S:20](Cl)Cl>>CCOC(=O)CC[OH+:10][S:20]([O-:21])(Cl)Cl.O=S(Cl)Cl 10=20;20,21=21
σ_S-Cl > π^*_S=O CCOC(=O)CCO.O=[S:10]([Cl:11])Cl.[O:21]=[S:20](Cl)Cl>>CCOC(=O)CCO.[O-:21][S:20]([S:10](=O)Cl)(Cl)Cl.[Cl+:11] 10,11=10,20;20,21=21
8184

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:26][C:10]([H:27])([H:28])[C:9]([H:24])([H:25])[O:8][C:6](=[O:7])[C:5]([H:22])([H:23])[C:4]([H:20])([H:21])[O@@+:1]([H:2])[S:11]([O-:12])([Cl:13])[Cl:14]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '20\tsigma\t4\t2; 1\tsigma\t11\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)OCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCOC(=O)CC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_O-S [H:20][CH:21](CC(=O)OCC)[O@@H+:22][S:23]([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCOC(=O)C[CH:21]=[OH+:22].[O-][S-:23](Cl)Cl 10=20;20,21=21,22;22,23=23
8185

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:26][C:10]([H:27])([H:28])[C:9]([H:24])([H:25])[O:8][C:6](=[O:7])[C:5]([H:22])([H:23])[C:4]([H:20])([H:21])[O@@+:1]([H:2])[S:11]([O-:12])([Cl:13])[Cl:14]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '9\tsigma\t10\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)OCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCOC(=O)CC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C [CH3:21][CH2:20]OC(=O)CC[O@@H+]S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[CH3-:21].C1=CC=[N+:10](C=C1)[CH2:20]OC(=O)CC[O@@H+]S([O-])(Cl)Cl 10=20;20,21=21
8185

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:26][C:10]([H:27])([H:28])[C:9]([H:24])([H:25])[O:8][C:6](=[O:7])[C:5]([H:22])([H:23])[C:4]([H:20])([H:21])[O@@+:1]([H:2])[S:11]([O-:12])([Cl:13])[Cl:14]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '12\tsigma\t11\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)OCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCOC(=O)CC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_O-S CCOC(=O)CC[O@@H+][S:21]([O-:20])(Cl)Cl.C1=CC=[N:10]C=C1>>CCOC(=O)CC[O@@H+][S-:21](Cl)Cl.C1=CC=[N+:10](C=C1)[O-:20] 10=20;20,21=21
8185

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:26][C:10]([H:27])([H:28])[C:9]([H:24])([H:25])[O:8][C:6](=[O:7])[C:5]([H:22])([H:23])[C:4]([H:20])([H:21])[O@@+:1]([H:2])[S:11]([O-:12])([Cl:13])[Cl:14]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tp\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)OCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCOC(=O)CC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_S > σ^*_H-O [H:20][O@+:21](CCC(=O)OCC)[S:10]([O-])(Cl)Cl.C1=CC=NC=C1>>[H:20][S+:10]([O-])([O:21]CCC(=O)OCC)(Cl)Cl.C1=CC=NC=C1 10=20;20,21=21
8185

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:26][C:10]([H:27])([H:28])[C:9]([H:24])([H:25])[O:8][C:6](=[O:7])[C:5]([H:22])([H:23])[C:4]([H:20])([H:21])[O@@+:1]([H:2])[S:11]([O-:12])([Cl:13])[Cl:14]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('12\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)OCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCOC(=O)CC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@+:21](CCC(=O)OCC)S([O-:10])(Cl)Cl.C1=CC=NC=C1>>[H:20][O:10]S([O:21]CCC(=O)OCC)(Cl)Cl.C1=CC=NC=C1 10=20;20,21=21
8185

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:26][C:10]([H:27])([H:28])[C:9]([H:24])([H:25])[O:8][C:6](=[O:7])[C:5]([H:22])([H:23])[C:4]([H:20])([H:21])[O@@+:1]([H:2])[S:11]([O-:12])([Cl:13])[Cl:14]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('13\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)OCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCOC(=O)CC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_Cl > σ^*_H-O [H:20][O@+:21](CCC(=O)OCC)S([O-])([Cl:10])Cl.C1=CC=NC=C1>>[H:20][Cl+:10]S([O-])([O:21]CCC(=O)OCC)Cl.C1=CC=NC=C1 10=20;20,21=21
8185

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[O:11][S:1]([O-:2])([Cl:12])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t4\t2')
n_O > σ^*_S-Cl CCOC(=O)CCO[S:20]([O-:10])(Cl)[Cl:21]>>CCOC(=O)CCO[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]COC(=O)CCOS([O-:10])(Cl)Cl>>[H:20][O:10]S(OCCC(=O)OC[CH2-:21])(Cl)Cl 10=20;20,21=21
8188

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[O:11][S:1]([O-:2])([Cl:12])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tsigma\t10\t2')
n_O > σ^*_S-Cl CCOC(=O)CCO[S:20]([O-:10])(Cl)[Cl:21]>>CCOC(=O)CCO[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CC(=O)OCC)OS([O-:10])(Cl)Cl>>[H:20][O:10]S(O[CH-:21]CC(=O)OCC)(Cl)Cl 10=20;20,21=21
8188

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[O:11][S:1]([O-:2])([Cl:12])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl CCOC(=O)CCO[S:20]([O-:10])(Cl)[Cl:21]>>CCOC(=O)CCO[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_S-Cl [CH3:11][CH2:10]OC(=O)CCO[S:20]([O-])(Cl)[Cl:21]>>[CH3+:11].C1CO[S:20]([CH2:10]OC1=O)([O-])Cl.[Cl-:21] 10,11=10,20;20,21=21
8188

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[O:11][S:1]([O-:2])([Cl:12])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tpi\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl CCOC(=O)CCO[S:20]([O-:10])(Cl)[Cl:21]>>CCOC(=O)CCO[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
π_C=O > σ^*_S-Cl CCO[C:10](=[O:11])CCO[S:20]([O-])(Cl)[Cl:21]>>CCO[C:10]1(CCO[S:20]1([O-])Cl)[O+:11].[Cl-:21] 10,11=10,20;20,21=21
8188

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[O:11][S:1]([O-:2])([Cl:12])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl CCOC(=O)CCO[S:20]([O-:10])(Cl)[Cl:21]>>CCOC(=O)CCO[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_S-Cl CCO[C:10](=O)[CH2:11]CO[S:20]([O-])(Cl)[Cl:21]>>CCO[C:10](=O)[S:20]([O-])(OC[CH2+:11])Cl.[Cl-:21] 10,11=10,20;20,21=21
8188

---

[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[O:11][S:1]([O-:2])([Cl:12])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl CCOC(=O)CCO[S:20]([O-:10])(Cl)[Cl:21]>>CCOC(=O)CCO[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
π_O=C > σ^*_S-Cl CCO[C:11](=[O:10])CCO[S:20]([O-])(Cl)[Cl:21]>>CCO[C+:11]1CCO[S:20]([O:10]1)([O-])Cl.[Cl-:21] 10,11=10,20;20,21=21
8188

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:4]([H:20])([H:21])[O:5][S@:10](=[O:11])[Cl:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tsigma\t4\t2')
n_Cl > σ^*_C-O CCOC(=O)C[CH2:20][O:21][S@](=O)Cl.[Cl-:10]>>CCOC(=O)C[CH2:20][Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-C CCOC(=O)[CH2:20][CH2:21]O[S@](=O)Cl.[Cl-:10]>>CCOC(=O)[CH2:20][Cl:10].[CH2-:21]O[S@](=O)Cl 10=20;20,21=21
8191

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:4]([H:20])([H:21])[O:5][S@:10](=[O:11])[Cl:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '20\tsigma\t4\t2; 9\tsigma\t18\t2')
n_Cl > σ^*_C-O CCOC(=O)C[CH2:20][O:21][S@](=O)Cl.[Cl-:10]>>CCOC(=O)C[CH2:20][Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_H-C > σ^*_C-H [H:23][CH:22]([CH:21]([H:20])O[S@](=O)Cl)C(=O)OCC.[Cl-:10]>>[H-:23].[H:20][Cl:10].CCOC(=O)[CH:22]=[CH:21]O[S@](=O)Cl 10=20;20,21=21,22;22,23=23
8191

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:4]([H:20])([H:21])[O:5][S@:10](=[O:11])[Cl:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '12\tsigma\t10\t2')
n_Cl > σ^*_C-O CCOC(=O)C[CH2:20][O:21][S@](=O)Cl.[Cl-:10]>>CCOC(=O)C[CH2:20][Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_Cl-S CCOC(=O)CCO[S@:21](=O)[Cl:20].[Cl-:10]>>CCOC(=O)CCO[S-:21]=O.[Cl:20][Cl:10] 10=20;20,21=21
8191

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:4]([H:20])([H:21])[O:5][S@:10](=[O:11])[Cl:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tsigma\t2\t2')
n_Cl > σ^*_C-O CCOC(=O)C[CH2:20][O:21][S@](=O)Cl.[Cl-:10]>>CCOC(=O)C[CH2:20][Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_H-C [H:20][CH2:21]COC(=O)CCO[S@](=O)Cl.[Cl-:10]>>[H:20][Cl:10].[CH2-:21]COC(=O)CCO[S@](=O)Cl 10=20;20,21=21
8191

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:4]([H:20])([H:21])[O:5][S@:10](=[O:11])[Cl:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t3\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O CCOC(=O)C[CH2:20][O:21][S@](=O)Cl.[Cl-:10]>>CCOC(=O)C[CH2:20][Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][CH2:11]OC(=O)C[CH2:20][O:21][S@](=O)Cl.[Cl-]>>[CH3:10][CH2:20]CC(=O)O[CH2+:11].[O-:21][S@](=O)Cl.[Cl-] 10,11=10,20;20,21=21
8191

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:4]([H:20])([H:21])[O:5][S@:10](=[O:11])[Cl:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsigma\t12\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O CCOC(=O)C[CH2:20][O:21][S@](=O)Cl.[Cl-:10]>>CCOC(=O)C[CH2:20][Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
σ_S-Cl > σ^*_C-O CCOC(=O)C[CH2:20][O:21][S@:10](=O)[Cl:11].[Cl-]>>CCOC(=O)C[CH2:20][S@@:10](=O)[O-:21].[Cl-].[Cl+:11] 10,11=10,20;20,21=21
8191

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:4]([H:20])([H:21])[O:5][S@:10](=[O:11])[Cl:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('12\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O CCOC(=O)C[CH2:20][O:21][S@](=O)Cl.[Cl-:10]>>CCOC(=O)C[CH2:20][Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-O CCOC(=O)C[CH2:20][O:21][S@](=O)[Cl:10].[Cl-]>>CCOC(=O)C[CH2:20][Cl+:10][S@@](=O)[O-:21].[Cl-] 10=20;20,21=21
8191

---

[H:10013][C:10002]([H:10014])([H:10015])[C:10003]([H:10016])([H:10017])[O:10006][C:10007](=[O:10008])[C:10009]([H:10018])([H:10019])[C:10004]([H:10020])([H:10021])[O:10005][S@:10010](=[O:10011])[Cl:10012].[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:4]([H:20])([H:21])[O:5][S@:10](=[O:11])[Cl:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10011\tpi\t10010\t2; 10005\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O CCOC(=O)CCO[S@](=O)Cl.CCOC(=O)C[CH2:20][O:21][S@](=O)Cl.[Cl-:10]>>CCOC(=O)CCO[S@](=O)Cl.CCOC(=O)C[CH2:20][Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
n_O > π_O=S > σ^*_C-O CCOC(=O)CC[O:12][S@:11](=[O:10])Cl.CCOC(=O)C[CH2:20][O:21][S@](=O)Cl.[Cl-]>>CCOC(=O)C[CH2:20][O:10][S@@:11](=[O+:12]CCC(=O)OCC)Cl.[O-:21][S@](=O)Cl.[Cl-] 10,11=10,20;12=11;20,21=21
8192

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:4]([H:20])([H:21])[O:5][S@@:10](=[O:11])[Cl:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t16\t2')
n_Cl > σ^*_C-O CCOC(=O)C[CH2:20][O:21][S@@](=O)Cl.[Cl-:10]>>CCOC(=O)C[CH2:20][Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-H [H:21][CH:20](C)OC(=O)CCO[S@@](=O)Cl.[Cl-:10]>>[H-:21].C[CH:20](OC(=O)CCO[S@@](=O)Cl)[Cl:10] 10=20;20,21=21
8193

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:4]([H:20])([H:21])[O:5][S@@:10](=[O:11])[Cl:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tpi\t7\t2')
n_Cl > σ^*_C-O CCOC(=O)C[CH2:20][O:21][S@@](=O)Cl.[Cl-:10]>>CCOC(=O)C[CH2:20][Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > π^*_O=C CCO[C:21](=[O:20])CCO[S@@](=O)Cl.[Cl-:10]>>CCO[C-:21](CCO[S@@](=O)Cl)[O:20][Cl:10] 10=20;20,21=21
8193

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:4]([H:20])([H:21])[O:5][S@@:10](=[O:11])[Cl:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tpi\t7\t2; 9\tsigma\t4\t2')
n_Cl > σ^*_C-O CCOC(=O)C[CH2:20][O:21][S@@](=O)Cl.[Cl-:10]>>CCOC(=O)C[CH2:20][Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > π^*_O=C > σ^*_C-C CCO[C:21](=[O:20])[CH2:22][CH2:23]O[S@@](=O)Cl.[Cl-:10]>>CCO[C:21](=[CH2:22])[O:20][Cl:10].[CH2-:23]O[S@@](=O)Cl 10=20;20,21=21,22;22,23=23
8193

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:4]([H:20])([H:21])[O:5][S@@:10](=[O:11])[Cl:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '20\tsigma\t4\t2; 9\tsigma\t18\t2')
n_Cl > σ^*_C-O CCOC(=O)C[CH2:20][O:21][S@@](=O)Cl.[Cl-:10]>>CCOC(=O)C[CH2:20][Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_H-C > σ^*_C-H [H:23][CH:22]([CH:21]([H:20])O[S@@](=O)Cl)C(=O)OCC.[Cl-:10]>>[H-:23].[H:20][Cl:10].CCOC(=O)[CH:22]=[CH:21]O[S@@](=O)Cl 10=20;20,21=21,22;22,23=23
8193

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:4]([H:20])([H:21])[O:5][S@@:10](=[O:11])[Cl:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_Cl > σ^*_C-O CCOC(=O)C[CH2:20][O:21][S@@](=O)Cl.[Cl-:10]>>CCOC(=O)C[CH2:20][Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_O-C CCOC(=O)C[CH2:21][O:20][S@@](=O)Cl.[Cl-:10]>>CCOC(=O)C[CH2-:21].O=[S@]([O:20][Cl:10])Cl 10=20;20,21=21
8193

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:4]([H:20])([H:21])[O:5][S@@:10](=[O:11])[Cl:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t6\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O CCOC(=O)C[CH2:20][O:21][S@@](=O)Cl.[Cl-:10]>>CCOC(=O)C[CH2:20][Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
σ_C-O > σ^*_C-O C[CH2:10][O:11]C(=O)C[CH2:20][O:21][S@@](=O)Cl.[Cl-]>>C[CH2:10][CH2:20]CC(=O)[O+:11].[O-:21][S@@](=O)Cl.[Cl-] 10,11=10,20;20,21=21
8193

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:4]([H:20])([H:21])[O:5][S@@:10](=[O:11])[Cl:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('12\tsigma\t10\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O CCOC(=O)C[CH2:20][O:21][S@@](=O)Cl.[Cl-:10]>>CCOC(=O)C[CH2:20][Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
σ_Cl-S > σ^*_C-O CCOC(=O)C[CH2:20][O:21][S@@:11](=O)[Cl:10].[Cl-]>>CCOC(=O)C[CH2:20][Cl:10].[O-:21][S+:11]=O.[Cl-] 10,11=10,20;20,21=21
8193

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:4]([H:20])([H:21])[O:5][S@@:10](=[O:11])[Cl:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('12\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O CCOC(=O)C[CH2:20][O:21][S@@](=O)Cl.[Cl-:10]>>CCOC(=O)C[CH2:20][Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-O CCOC(=O)C[CH2:20][O:21][S@@](=O)[Cl:10].[Cl-]>>CCOC(=O)C[CH2:20][Cl+:10][S@](=O)[O-:21].[Cl-] 10=20;20,21=21
8193

---

[H:10013][C:10002]([H:10014])([H:10015])[C:10003]([H:10016])([H:10017])[O:10006][C:10007](=[O:10008])[C:10009]([H:10018])([H:10019])[C:10004]([H:10020])([H:10021])[O:10005][S@@:10010](=[O:10011])[Cl:10012].[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[O:6][C:7](=[O:8])[C:9]([H:18])([H:19])[C:4]([H:20])([H:21])[O:5][S@@:10](=[O:11])[Cl:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O CCOC(=O)CCO[S@@](=O)Cl.CCOC(=O)C[CH2:20][O:21][S@@](=O)Cl.[Cl-:10]>>CCOC(=O)CCO[S@@](=O)Cl.CCOC(=O)C[CH2:20][Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
n_O > σ^*_C-O CCOC(=O)CC[O:10][S@@](=O)Cl.CCOC(=O)C[CH2:20][O:21][S@@](=O)Cl.[Cl-]>>CCOC(=O)CC[O+:10]([CH2:20]CC(=O)OCC)[S@@](=O)Cl.[O-:21][S@@](=O)Cl.[Cl-] 10=20;20,21=21
8194

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:26][C:10]([H:27])([H:28])[C:9]([H:24])([H:25])[O:8][C:6](=[O:7])[C:5]([H:22])([H:23])[C:4]([H:20])([H:21])[O@+:1]([H:2])[S:11]([O-:12])([Cl:13])[Cl:14]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '1\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)OCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCOC(=O)CC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_O-H [H:21][O@@+:20](CCC(=O)OCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H-:21].CCOC(=O)CC[O@@+:20]([N+:10]1=CC=CC=C1)S([O-])(Cl)Cl 10=20;20,21=21
8195

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:26][C:10]([H:27])([H:28])[C:9]([H:24])([H:25])[O:8][C:6](=[O:7])[C:5]([H:22])([H:23])[C:4]([H:20])([H:21])[O@+:1]([H:2])[S:11]([O-:12])([Cl:13])[Cl:14]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '6\tsigma\t8\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)OCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCOC(=O)CC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-O CC[O:21][C:20](=O)CC[O@H+]S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>CC[O-:21].C1=CC=[N+:10](C=C1)[C:20](=O)CC[O@H+]S([O-])(Cl)Cl 10=20;20,21=21
8195

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:26][C:10]([H:27])([H:28])[C:9]([H:24])([H:25])[O:8][C:6](=[O:7])[C:5]([H:22])([H:23])[C:4]([H:20])([H:21])[O@+:1]([H:2])[S:11]([O-:12])([Cl:13])[Cl:14]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '8\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)OCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCOC(=O)CC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_O-C C[CH2:21][O:20]C(=O)CC[O@H+]S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>C[CH2-:21].C1=CC=[N+:10](C=C1)[O:20]C(=O)CC[O@H+]S([O-])(Cl)Cl 10=20;20,21=21
8195

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:26][C:10]([H:27])([H:28])[C:9]([H:24])([H:25])[O:8][C:6](=[O:7])[C:5]([H:22])([H:23])[C:4]([H:20])([H:21])[O@+:1]([H:2])[S:11]([O-:12])([Cl:13])[Cl:14]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '26\tsigma\t10\t2; 9\tsigma\t8\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)OCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCOC(=O)CC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23]C(=O)CC[O@H+]S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:21]=[CH2:22].C(C[O@H+]S([O-])(Cl)Cl)C(=O)[O-:23] 10=20;20,21=21,22;22,23=23
8195

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:26][C:10]([H:27])([H:28])[C:9]([H:24])([H:25])[O:8][C:6](=[O:7])[C:5]([H:22])([H:23])[C:4]([H:20])([H:21])[O@+:1]([H:2])[S:11]([O-:12])([Cl:13])[Cl:14]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t20\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)OCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCOC(=O)CC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH:10](CC(=O)OCC)[O@+:21]([H:20])S([O-])(Cl)Cl.C1=CC=NC=C1>>[H+:11].[H:20][CH:10](CC(=O)OCC)[O:21]S([O-])(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
8195

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:26][C:10]([H:27])([H:28])[C:9]([H:24])([H:25])[O:8][C:6](=[O:7])[C:5]([H:22])([H:23])[C:4]([H:20])([H:21])[O@+:1]([H:2])[S:11]([O-:12])([Cl:13])[Cl:14]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)OCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCOC(=O)CC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@@+:21](CC[C:11](=O)[O:10]CC)S([O-])(Cl)Cl.C1=CC=NC=C1>>[H:20][O:10]CC.C1=CC=NC=C1.C(C[O:21]S([O-])(Cl)Cl)[C+:11]=O 10,11=10,20;20,21=21
8195

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:26][C:10]([H:27])([H:28])[C:9]([H:24])([H:25])[O:8][C:6](=[O:7])[C:5]([H:22])([H:23])[C:4]([H:20])([H:21])[O@+:1]([H:2])[S:11]([O-:12])([Cl:13])[Cl:14]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('8\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)OCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCOC(=O)CC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@@+:21](CCC(=O)[O:10]CC)S([O-])(Cl)Cl.C1=CC=NC=C1>>[H:20][O+:10](CC)C(=O)CC[O:21]S([O-])(Cl)Cl.C1=CC=NC=C1 10=20;20,21=21
8195

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:26][C:10]([H:27])([H:28])[C:9]([H:24])([H:25])[O:8][C:6](=[O:7])[C:5]([H:22])([H:23])[C:4]([H:20])([H:21])[O@+:1]([H:2])[S:11]([O-:12])([Cl:13])[Cl:14]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('18\tpi\t19\t2; 15\tpi\t16\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)OCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCOC(=O)CC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
π_C=C > π_C=C > σ^*_H-O [H:20][O@@+:21](CCC(=O)OCC)S([O-])(Cl)Cl.[CH:12]1=[CH:13]C=N[CH:10]=[CH:11]1>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13]C=N1.CCOC(=O)CC[O:21]S([O-])(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
8195

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:26][C:10]([H:27])([H:28])[C:9]([H:24])([H:25])[O:8][C:6](=[O:7])[C:5]([H:22])([H:23])[C:4]([H:20])([H:21])[O@+:1]([H:2])[S:11]([O-:12])([Cl:13])[Cl:14]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('15\tpi\t16\t2; 17\tpi\t3\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)OCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCOC(=O)CC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
π_C=N > π_C=C > σ^*_H-O [H:20][O@@+:21](CCC(=O)OCC)S([O-])(Cl)Cl.[CH:10]1=[CH:11][CH:12]=[N:13]C=C1>>[H:20][CH:10]1[CH:11]=[CH:12][N+:13]C=C1.CCOC(=O)CC[O:21]S([O-])(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
8195

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:26][C:10]([H:27])([H:28])[C:9]([H:24])([H:25])[O:8][C:6](=[O:7])[C:5]([H:22])([H:23])[C:4]([H:20])([H:21])[O@+:1]([H:2])[S:11]([O-:12])([Cl:13])[Cl:14]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('29\tsigma\t15\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)OCC)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCOC(=O)CC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CC=NC=C1.[H:20][O@@+:21](CCC(=O)OCC)S([O-])(Cl)Cl>>[H:10][H:20].CCOC(=O)CC[O:21]S([O-])(Cl)Cl.C1=CN=CC=[C+:11]1 10,11=10,20;20,21=21
8195

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:10026][C:10010]([H:10027])([H:10028])[C:10009]([H:10024])([H:10025])[O:10008][C:10006](=[O:10007])[C:10005]([H:10022])([H:10023])[C:10004]([H:10020])([H:10021])[O@+:10001]([H:10002])[S:10011]([O-:10012])([Cl:10013])[Cl:10014].[H:26][C:10]([H:27])([H:28])[C:9]([H:24])([H:25])[O:8][C:6](=[O:7])[C:5]([H:22])([H:23])[C:4]([H:20])([H:21])[O@+:1]([H:2])[S:11]([O-:12])([Cl:13])[Cl:14]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)OCC)S([O-])(Cl)Cl.CCOC(=O)CC[O@H+]S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCOC(=O)CC[O@H+]S([O-])(Cl)Cl.CCOC(=O)CC[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O@@+:11](CCC(=O)OCC)S([O-])(Cl)Cl.[H:20][O@@+:21](CCC(=O)OCC)S([O-])(Cl)Cl.C1=CC=NC=C1>>[H:10][H:20].CCOC(=O)CC[O:21]S([O-])(Cl)Cl.CCOC(=O)CC[O+2:11]S([O-])(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
8197

---

[H:11][C:1]([H:12])([C:4](=[O:7])[O:8][H:16])[C:3]([H:13])([H:14])[O:2][H:15].[O:5]=[S:6]([Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('9\tsp3\tNone\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C(C[OH:10])C(=O)O.[O:21]=[S:20](Cl)Cl>>C(C[OH+:10][S:20]([O-:21])(Cl)Cl)C(=O)O 10=20;20,21=21
n_Cl > π^*_S=O C(CO)C(=O)O.[O:21]=[S:20]([Cl:10])Cl>>C(CO)C(=O)O.[O-:21][S:20](=[Cl+:10])Cl 10=20;20,21=21
8198

---

[H:11][C:1]([H:12])([C:7](=[O:8])[O:2][H:16])[C:3]([H:13])([H:14])[O:4][H:15].[O:5]=[S:6]([Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '1\tsigma\t7\t2')
n_O > π^*_S=O C(CO)C(=O)[OH:10].[O:21]=[S:20](Cl)Cl>>C(CO)C(=O)[OH+:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21
n_O > σ^*_C-C [CH2:20](CO)[C:21](=O)[OH:10].O=S(Cl)Cl>>C([CH2:20][OH+:10][C-:21]=O)O.O=S(Cl)Cl 10=20;20,21=21
8201

---

[H:11][C:1]([H:12])([C:4](=[O:7])[O:8][H:16])[C:3]([H:13])([H:14])[O:2][H:15].[O:5]=[S:6]([Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '7\tpi\t4\t2; 1\tsigma\t3\t2')
n_O > π^*_S=O C(C[OH:10])C(=O)O.[O:21]=[S:20](Cl)Cl>>C(C[OH+:10][S:20]([O-:21])(Cl)Cl)C(=O)O 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C [CH2:22]([CH2:23][OH:10])[C:21](=[O:20])O.O=S(Cl)Cl>>[CH2-:23][OH+:10][O:20][C:21](=[CH2:22])O.O=S(Cl)Cl 10=20;20,21=21,22;22,23=23
8203

---

[H:11][C:1]([H:12])([C:4](=[O:7])[O:8][H:16])[C:3]([H:13])([H:14])[O:2][H:15].[O:5]=[S:6]([Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '13\tsigma\t3\t2; 1\tsigma\t4\t2')
n_O > π^*_S=O C(C[OH:10])C(=O)O.[O:21]=[S:20](Cl)Cl>>C(C[OH+:10][S:20]([O-:21])(Cl)Cl)C(=O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C:23](=O)O)[OH:10].O=S(Cl)Cl>>[H:20][OH+:10][CH:21]=[CH2:22].[C-:23](=O)O.O=S(Cl)Cl 10=20;20,21=21,22;22,23=23
8203

---

[H:11][C:1]([H:12])([C:4](=[O:7])[O:8][H:16])[C:3]([H:13])([H:14])[O:2][H:15].[O:5]=[S:6]([Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '6\tsigma\t9\t2')
n_O > π^*_S=O C(C[OH:10])C(=O)O.[O:21]=[S:20](Cl)Cl>>C(C[OH+:10][S:20]([O-:21])(Cl)Cl)C(=O)O 10=20;20,21=21
n_O > σ^*_S-Cl C(C[OH:10])C(=O)O.O=[S:20]([Cl:21])Cl>>C(C[OH+:10][S:20](=O)Cl)C(=O)O.[Cl-:21] 10=20;20,21=21
8203

---

[H:11][C:1]([H:12])([C:4](=[O:7])[O:8][H:16])[C:3]([H:13])([H:14])[O:2][H:15].[O:5]=[S:6]([Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '11\tsigma\t1\t2')
n_O > π^*_S=O C(C[OH:10])C(=O)O.[O:21]=[S:20](Cl)Cl>>C(C[OH+:10][S:20]([O-:21])(Cl)Cl)C(=O)O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C[OH:10])C(=O)O.O=S(Cl)Cl>>[H:20][OH+:10]C[CH-:21]C(=O)O.O=S(Cl)Cl 10=20;20,21=21
8203

---

[H:11][C:1]([H:12])([C:4](=[O:7])[O:8][H:16])[C:3]([H:13])([H:14])[O:2][H:15].[O:5]=[S:6]([Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('4\tpi\t7\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C(C[OH:10])C(=O)O.[O:21]=[S:20](Cl)Cl>>C(C[OH+:10][S:20]([O-:21])(Cl)Cl)C(=O)O 10=20;20,21=21
π_C=O > π^*_S=O C(CO)[C:10](=[O:11])O.[O:21]=[S:20](Cl)Cl>>C(CO)[C:10](O)([O+:11])[S:20]([O-:21])(Cl)Cl 10,11=10,20;20,21=21
8203

---

[H:11][C:1]([H:12])([C:7](=[O:8])[O:2][H:16])[C:3]([H:13])([H:14])[O:4][H:15].[O:5]=[S:6]([Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '15\tsigma\t4\t2; 3\tsigma\t13\t2')
n_O > π^*_S=O C(CO)C(=O)[OH:10].[O:21]=[S:20](Cl)Cl>>C(CO)C(=O)[OH+:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-H [H:23][CH:22](CC(=O)[OH:10])[O:21][H:20].O=S(Cl)Cl>>[H-:23].[H:20][OH+:10]C(=O)C[CH:22]=[O:21].O=S(Cl)Cl 10=20;20,21=21,22;22,23=23
8206

---

[H:11][C:1]([H:12])([C:7](=[O:8])[O:2][H:16])[C:3]([H:13])([H:14])[O:4][H:15].[O:5]=[S:6]([Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '6\tsigma\t9\t2')
n_O > π^*_S=O C(CO)C(=O)[OH:10].[O:21]=[S:20](Cl)Cl>>C(CO)C(=O)[OH+:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21
n_O > σ^*_S-Cl C(CO)C(=O)[OH:10].O=[S:20]([Cl:21])Cl>>C(CO)C(=O)[OH+:10][S:20](=O)Cl.[Cl-:21] 10=20;20,21=21
8206

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:20][C:5]([H:21])([C:6](=[O:7])[O:8][H:22])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '5\tsigma\t20\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)O)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20](C[O@@H+]S([O-])(Cl)Cl)C(=O)O.C1=CC=[N:10]C=C1>>[H-:21].C1=CC=[N+:10](C=C1)[CH:20](C[O@@H+]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21
8208

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:20][C:5]([H:21])([C:6](=[O:7])[O:8][H:22])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '8\tsigma\t6\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)O)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21
n_N > σ^*_O-C C1=CC=[N:10]C=C1.C(C[O@@H+]S([O-])(Cl)Cl)[C:21](=O)[OH:20]>>C1=CC=[N+:10](C=C1)[OH:20].C(C[O@@H+]S([O-])(Cl)Cl)[C-:21]=O 10=20;20,21=21
8208

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:20][C:5]([H:21])([C:6](=[O:7])[O:8][H:22])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '2\tsigma\t1\t2; 9\tsigma\t10\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)O)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21
n_N > σ^*_H-O > σ^*_S-O [H:20][O@+:21](CCC(=O)O)[S:22]([O-:23])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O+:21]=[S:22](Cl)Cl)C(=O)O.[O-2:23] 10=20;20,21=21,22;22,23=23
8208

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:20][C:5]([H:21])([C:6](=[O:7])[O:8][H:22])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t8\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)O)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@+:21](CC[C:10](=O)[OH:11])S([O-])(Cl)Cl.C1=CC=NC=C1>>[H:20][C:10](=O)CC[O:21]S([O-])(Cl)Cl.C1=CC=NC=C1.[OH+:11] 10,11=10,20;20,21=21
8208

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:20][C:5]([H:21])([C:6](=[O:7])[O:8][H:22])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t10\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)O)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21
σ_S-O > σ^*_H-O [H:20][O@+:21](CCC(=O)O)[S:10]([O-:11])(Cl)Cl.C1=CC=NC=C1>>[H:20][S:10]([O:21]CCC(=O)O)(Cl)Cl.C1=CC=NC=C1.[O:11] 10,11=10,20;20,21=21
8208

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:20][C:5]([H:21])([C:6](=[O:7])[O:8][H:22])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t9\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)O)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21
σ_Cl-S > σ^*_H-O [H:20][O@+:21](CCC(=O)O)[S:11]([O-])([Cl:10])Cl.C1=CC=NC=C1>>[H:20][Cl:10].C1=CC=NC=C1.C(C[O:21][S+:11]([O-])Cl)C(=O)O 10,11=10,20;20,21=21
8208

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:20][C:5]([H:21])([C:6](=[O:7])[O:8][H:22])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('17\tpi\t16\t2; 3\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)O)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21
n_N > π_C=C > σ^*_H-O [H:20][O@+:21](CCC(=O)O)S([O-])(Cl)Cl.C1=CC=[N:12][CH:11]=[CH:10]1>>[H:20][CH:10]1C=CC=[N+:12]=[CH:11]1.C(C[O:21]S([O-])(Cl)Cl)C(=O)O 10,11=10,20;12=11;20,21=21
8208

---

[H:11][C:4]([H:12])([C:8](=[O:9])[O:10][H:15])[C:5]([H:13])([H:14])[O:6][S:1]([O-:2])([Cl:7])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t5\t2; 4\tsigma\t8\t2')
n_O > σ^*_S-Cl C(CO[S:20]([O-:10])(Cl)[Cl:21])C(=O)O>>C(CO[S:20](=[O:10])Cl)C(=O)O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C:23](=O)O)OS([O-:10])(Cl)Cl>>[H:20][O:10]S(O[CH:21]=[CH2:22])(Cl)Cl.[C-:23](=O)O 10=20;20,21=21,22;22,23=23
8211

---

[H:11][C:4]([H:12])([C:8](=[O:9])[O:10][H:15])[C:5]([H:13])([H:14])[O:6][S:1]([O-:2])([Cl:7])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_S-Cl C(CO[S:20]([O-:10])(Cl)[Cl:21])C(=O)O>>C(CO[S:20](=[O:10])Cl)C(=O)O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_O-S C(C[O:20][S:21]([O-:10])(Cl)Cl)C(=O)O>>C(C[O:20][O:10][S-:21](Cl)Cl)C(=O)O 10=20;20,21=21
8211

---

[H:11][C:2]([H:12])([C:8](=[O:9])[O:10][H:15])[C:4]([H:13])([H:14])[O:5][S@:3](=[O:6])[Cl:7].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_Cl > σ^*_C-O C([CH2:20][O:21][S@](=O)Cl)C(=O)O.[Cl-:10]>>C([CH2:20][Cl:10])C(=O)O.[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_O-C C([CH2:21][O:20][S@](=O)Cl)C(=O)O.[Cl-:10]>>[CH2-:21]CC(=O)O.O=[S@@]([O:20][Cl:10])Cl 10=20;20,21=21
8214

---

[H:11][C:1]([H:12])([C:7](=[O:8])[O:2][H:15])[C:3]([H:13])([H:14])[Cl:4].[O:5]=[S:6]([Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('7\tpi\t8\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C(CCl)C(=O)[OH:10].[O:21]=[S:20](Cl)Cl>>C(CCl)C(=O)[OH+:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21
π_C=O > π^*_S=O C(CCl)[C:10](=[O:11])O.[O:21]=[S:20](Cl)Cl>>C(CCl)[C:10](O)([O+:11])[S:20]([O-:21])(Cl)Cl 10,11=10,20;20,21=21
8216

---

[H:11][C:1]([H:12])([C:7](=[O:8])[O:2][H:15])[C:3]([H:13])([H:14])[Cl:4].[O:5]=[S:6]([Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('8\tpi\t7\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C(CCl)C(=O)[OH:10].[O:21]=[S:20](Cl)Cl>>C(CCl)C(=O)[OH+:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21
π_O=C > π^*_S=O C(CCl)[C:11](=[O:10])O.[O:21]=[S:20](Cl)Cl>>C(CCl)[C+:11](O)[O:10][S:20]([O-:21])(Cl)Cl 10,11=10,20;20,21=21
8216

---

[H:11][C:1]([H:12])([C:7](=[O:8])[O:2][H:15])[C:3]([H:13])([H:14])[Cl:4].[O:5]=[S:6]([Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('8\tsp2\tNone\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C(CCl)C(=O)[OH:10].[O:21]=[S:20](Cl)Cl>>C(CCl)C(=O)[OH+:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21
n_O > π^*_S=O C(CCl)C(=[O:10])O.[O:21]=[S:20](Cl)Cl>>C(CCl)C(=[O+:10][S:20]([O-:21])(Cl)Cl)O 10=20;20,21=21
8216

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:18][C:6]([H:19])([C:4](=[O:5])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[Cl:8]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '5\tpi\t4\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > π^*_O=C C1=CC=[N:10]C=C1.C(CCl)[C:21](=[O:20])[O@@H+]S([O-])(Cl)Cl>>C1=CC=[N+:10](C=C1)[O:20][C-:21](CCCl)[O@@H+]S([O-])(Cl)Cl 10=20;20,21=21
8219

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:18][C:6]([H:19])([C:4](=[O:5])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[Cl:8]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C C1=CC=[N:10]C=C1.[CH2:20]([CH2:21]Cl)C(=O)[O@@H+]S([O-])(Cl)Cl>>[CH2-:21]Cl.C1=CC=[N+:10](C=C1)[CH2:20]C(=O)[O@@H+]S([O-])(Cl)Cl 10=20;20,21=21
8219

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:18][C:6]([H:19])([C:4](=[O:5])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[Cl:8]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '23\tsigma\t14\t2; 13\tsigma\t17\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C[N:10]=C1.C(CCl)C(=O)[O@@H+]S([O-])(Cl)Cl>>[H:20][N+:10](=C[C:21]#[CH:22])C=[CH-:23].C(CCl)C(=O)[O@@H+]S([O-])(Cl)Cl 10=20;20,21=21,22;22,23=23
8219

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:18][C:6]([H:19])([C:4](=[O:5])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[Cl:8]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '22\tsigma\t13\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=CC=[N:10]C=C1.C(CCl)C(=O)[O@@H+]S([O-])(Cl)Cl>>[H:20][N+:10]1=CC=[C-:21]C=C1.C(CCl)C(=O)[O@@H+]S([O-])(Cl)Cl 10=20;20,21=21
8219

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:18][C:6]([H:19])([C:4](=[O:5])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[Cl:8]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('5\tpi\t4\t2; 6\tsigma\t7\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O@+:21]([C:11](=[O:10])[CH2:12][CH2:13]Cl)S([O-])(Cl)Cl.C1=CC=NC=C1>>[H:20][O:10][C:11](=[CH2:12])[O:21]S([O-])(Cl)Cl.[CH2+:13]Cl.C1=CC=NC=C1 10,11=10,20;12,13=11,12;20,21=21
8219

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:18][C:6]([H:19])([C:4](=[O:5])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[Cl:8]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21](C(=O)[CH2:11][CH2:10]Cl)S([O-])(Cl)Cl.C1=CC=NC=C1>>[H:20][CH2:10]Cl.[CH2+:11]C(=O)[O:21]S([O-])(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
8219

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:18][C:6]([H:19])([C:4](=[O:5])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[Cl:8]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('14\tpi\t13\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@+:21](C(=O)CCCl)S([O-])(Cl)Cl.[CH:11]1=[CH:10]C=NC=C1>>[H:20][CH:10]1C=NC=C[CH+:11]1.C(CCl)C(=O)[O:21]S([O-])(Cl)Cl 10,11=10,20;20,21=21
8219

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:18][C:6]([H:19])([C:4](=[O:5])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[Cl:8]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('17\tpi\t16\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@+:21](C(=O)CCCl)S([O-])(Cl)Cl.C1=CC=N[CH:11]=[CH:10]1>>[H:20][CH:10]1C=CC=N[CH+:11]1.C(CCl)C(=O)[O:21]S([O-])(Cl)Cl 10,11=10,20;20,21=21
8219

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:18][C:6]([H:19])([C:4](=[O:5])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[Cl:8]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('18\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](CCl)C(=O)[O@@+:21]([H:20])S([O-])(Cl)Cl.C1=CC=NC=C1>>[H:10][H:20].C1=CC=NC=C1.C([CH+:11]C(=O)[O:21]S([O-])(Cl)Cl)Cl 10,11=10,20;20,21=21
8219

---

[H:10022][C:10013]1=[C:10014]([C:10015](=[N:10003][C:10016](=[C:10017]1[H:10026])[H:10025])[H:10024])[H:10023].[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:18][C:6]([H:19])([C:4](=[O:5])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[Cl:8]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10024\tsigma\t10015\t2; 10003\tsigma\t10016\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)CCCl)S([O-])(Cl)Cl.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1=CC=NC=C1.C(CCl)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-C [H:20][C:21]1=[N:22][CH:23]=CC=C1.C1=CC=[N:10]C=C1.C(CCl)C(=O)[O@@H+]S([O-])(Cl)Cl>>[H:20][N+:10]1=CC=CC=C1.[CH-:23]=CC=C[C:21]#[N:22].C(CCl)C(=O)[O@@H+]S([O-])(Cl)Cl 10=20;20,21=21,22;22,23=23
8220

---

[H:11][C:4]([H:12])([C:7](=[O:8])[O:9][S:1]([O-:2])([Cl:10])[Cl:3])[C:5]([H:13])([H:14])[Cl:6]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl C(CCl)C(=O)O[S:20]([O-:10])(Cl)[Cl:21]>>C(CCl)C(=O)O[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_S-Cl [CH2:10](CCl)[C:11](=O)O[S:20]([O-])(Cl)[Cl:21]>>[CH2:10](CCl)[S:20]([O-])(O[C+:11]=O)Cl.[Cl-:21] 10,11=10,20;20,21=21
8222

---

[H:10011][C:10004]([H:10012])([C:10007](=[O:10008])[O:10009][S:10001]([O-:10002])([Cl:10010])[Cl:10003])[C:10005]([H:10013])([H:10014])[Cl:10006].[H:11][C:4]([H:12])([C:7](=[O:8])[O:9][S:1]([O-:2])([Cl:10])[Cl:3])[C:5]([H:13])([H:14])[Cl:6]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10009\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl C(CCl)C(=O)OS([O-])(Cl)Cl.C(CCl)C(=O)O[S:20]([O-:10])(Cl)[Cl:21]>>C(CCl)C(=O)O[S:20](=[O:10])Cl.C(CCl)C(=O)OS([O-])(Cl)Cl.[Cl-:21] 10=20;20,21=21
σ_S-O > σ^*_S-Cl C(CCl)C(=O)[O:11][S:10]([O-])(Cl)Cl.C(CCl)C(=O)O[S:20]([O-])(Cl)[Cl:21]>>C(CCl)C(=O)[O+:11].C(CCl)C(=O)O[S:20]([O-])([S:10]([O-])(Cl)Cl)Cl.[Cl-:21] 10,11=10,20;20,21=21
8224

---

[H:11][C:3]([H:12])([C:1](=[O:2])[O:7][S@:8](=[O:9])[Cl:10])[C:4]([H:13])([H:14])[Cl:6].[Cl-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2')
n_Cl > π^*_C=O C(CCl)[C:20](=[O:21])O[S@](=O)Cl.[Cl-:10]>>C(CCl)[C:20]([O-:21])(O[S@](=O)Cl)[Cl:10] 10=20;20,21=21
n_Cl > π^*_O=C C(CCl)[C:21](=[O:20])O[S@](=O)Cl.[Cl-:10]>>C(CCl)[C-:21](O[S@](=O)Cl)[O:20][Cl:10] 10=20;20,21=21
8225

---

[H:11][C:3]([H:12])([C:1](=[O:2])[O:7][S@:8](=[O:9])[Cl:10])[C:4]([H:13])([H:14])[Cl:6].[Cl-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tpi\t9\t2')
n_Cl > π^*_C=O C(CCl)[C:20](=[O:21])O[S@](=O)Cl.[Cl-:10]>>C(CCl)[C:20]([O-:21])(O[S@](=O)Cl)[Cl:10] 10=20;20,21=21
n_Cl > π^*_S=O C(CCl)C(=O)O[S@:20](=[O:21])Cl.[Cl-:10]>>C(CCl)C(=O)O[S@:20]([O-:21])(Cl)[Cl:10] 10=20;20,21=21
8225

---

[H:11][C:3]([H:12])([C:1](=[O:2])[O:7][S@:8](=[O:9])[Cl:10])[C:4]([H:13])([H:14])[Cl:6].[Cl-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t10\t2', '1\tpi\t2\t2')
n_Cl > π^*_C=O C(CCl)[C:20](=[O:21])O[S@](=O)Cl.[Cl-:10]>>C(CCl)[C:20]([O-:21])(O[S@](=O)Cl)[Cl:10] 10=20;20,21=21
σ_S-Cl > π^*_C=O C(CCl)[C:20](=[O:21])O[S@:10](=O)[Cl:11].[Cl-]>>C(CCl)[C:20]1(O[S@@:10]1=O)[O-:21].[Cl-].[Cl+:11] 10,11=10,20;20,21=21
8225

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[Cl:6])[C@:1]([O-:2])([O:3][S@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tpi\t8\t2')
n_O > σ^*_C-O C(CCl)[C@:20]([O-:10])([O:21][S@](=O)Cl)Cl>>C(CCl)[C@:20](=[O:10])Cl.[O-:21][S@](=O)Cl 10=20;20,21=21
n_O > π^*_S=O C(CCl)[C@]([O-:10])(O[S@:20](=[O:21])Cl)Cl>>C(CCl)[C@@]1([O:10][S@@:20](O1)([O-:21])Cl)Cl 10=20;20,21=21
8227

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[Cl:6])[C@:1]([O-:2])([O:3][S@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C(CCl)[C@:20]([O-:10])([O:21][S@](=O)Cl)Cl>>C(CCl)[C@:20](=[O:10])Cl.[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-O C(CCl)[C@:20]([O-])([O:21][S@](=O)[Cl:10])Cl>>C(CCl)[C@:20]([O-])(Cl)[Cl+:10][S@@](=O)[O-:21] 10=20;20,21=21
8227

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[Cl:6])[C@:1]([O-:2])([O:3][S@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C(CCl)[C@:20]([O-:10])([O:21][S@](=O)Cl)Cl>>C(CCl)[C@:20](=[O:10])Cl.[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-O C(CCl)[C@:20]([O-])([O:21][S@](=O)Cl)[Cl:10]>>C(CCl)[C@:20](=[Cl+:10])[O-].[O-:21][S@](=O)Cl 10=20;20,21=21
8227

---

[H:10011][C:10004]([H:10012])([C:10005]([H:10013])([H:10014])[Cl:10006])[C@:10001]([O-:10002])([O:10003][S@:10007](=[O:10008])[Cl:10009])[Cl:10010].[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[Cl:6])[C@:1]([O-:2])([O:3][S@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-O C(CCl)[C@]([O-])(O[S@](=O)Cl)Cl.C(CCl)[C@:20]([O-:10])([O:21][S@](=O)Cl)Cl>>C(CCl)[C@:20](=[O:10])Cl.C(CCl)[C@]([O-])(O[S@](=O)Cl)Cl.[O-:21][S@](=O)Cl 10=20;20,21=21
n_O > σ^*_O-C C(CCl)[C@:21]([O-:20])(O[S@](=O)Cl)Cl.C(CCl)[C@]([O-:10])(O[S@](=O)Cl)Cl>>C(CCl)[C@-:21](O[S@](=O)Cl)Cl.C(CCl)[C@]([O:10][O-:20])(O[S@](=O)Cl)Cl 10=20;20,21=21
8228

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[Cl:6])[C@@:1]([O-:2])([O:3][S@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tpi\t8\t2')
n_O > σ^*_C-O C(CCl)[C@@:20]([O-:10])([O:21][S@](=O)Cl)Cl>>C(CCl)[C@@:20](=[O:10])Cl.[O-:21][S@](=O)Cl 10=20;20,21=21
n_O > π^*_S=O C(CCl)[C@@]([O-:10])(O[S@:20](=[O:21])Cl)Cl>>C(CCl)[C@]1([O:10][S@@:20](O1)([O-:21])Cl)Cl 10=20;20,21=21
8230

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[Cl:6])[C@@:1]([O-:2])([O:3][S@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C(CCl)[C@@:20]([O-:10])([O:21][S@](=O)Cl)Cl>>C(CCl)[C@@:20](=[O:10])Cl.[O-:21][S@](=O)Cl 10=20;20,21=21
σ_C-Cl > σ^*_C-O C([CH2:10][Cl:11])[C@@:20]([O-])([O:21][S@](=O)Cl)Cl>>C1[CH2:10][C@:20]1([O-])Cl.[O-:21][S@](=O)Cl.[Cl+:11] 10,11=10,20;20,21=21
8230

---

[H:11][C:3]([H:12])([C:1](=[O:2])[O:7][S@@:8](=[O:9])[Cl:10])[C:4]([H:13])([H:14])[Cl:6].[Cl-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t11\t2')
n_Cl > π^*_C=O C(CCl)[C:20](=[O:21])O[S@@](=O)Cl.[Cl-:10]>>C(CCl)[C:20]([O-:21])(O[S@@](=O)Cl)[Cl:10] 10=20;20,21=21
n_Cl > π^*_O=C > σ^*_C-H [H:23][CH:22](CCl)[C:21](=[O:20])O[S@@](=O)Cl.[Cl-:10]>>[H-:23].C([CH:22]=[C:21](O[S@@](=O)Cl)[O:20][Cl:10])Cl 10=20;20,21=21,22;22,23=23
8233

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[Cl:6])[C@:1]([O-:2])([O:3][S@@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_O > σ^*_C-O C(CCl)[C@:20]([O-:10])([O:21][S@@](=O)Cl)Cl>>C(CCl)[C@:20](=[O:10])Cl.[O-:21][S@@](=O)Cl 10=20;20,21=21
n_O > σ^*_C-C [CH2:21](CCl)[C@:20]([O-:10])(O[S@@](=O)Cl)Cl>>[CH2-:21]CCl.[C@:20](=[O:10])(O[S@@](=O)Cl)Cl 10=20;20,21=21
8235

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[Cl:6])[C@:1]([O-:2])([O:3][S@@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t7\t2')
n_O > σ^*_C-O C(CCl)[C@:20]([O-:10])([O:21][S@@](=O)Cl)Cl>>C(CCl)[C@:20](=[O:10])Cl.[O-:21][S@@](=O)Cl 10=20;20,21=21
n_O > σ^*_O-S C(CCl)[C@]([O-:10])([O:20][S@@:21](=O)Cl)Cl>>C(CCl)[C@@]1([O:10][O:20]1)Cl.O=[S-:21]Cl 10=20;20,21=21
8235

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[Cl:6])[C@:1]([O-:2])([O:3][S@@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C(CCl)[C@:20]([O-:10])([O:21][S@@](=O)Cl)Cl>>C(CCl)[C@:20](=[O:10])Cl.[O-:21][S@@](=O)Cl 10=20;20,21=21
π_O=S > σ^*_C-O C(CCl)[C@:20]([O-])([O:21][S@@:11](=[O:10])Cl)Cl>>C(CCl)[C@@:20]([O-])([O:10][S@+:11]([O-:21])Cl)Cl 10,11=10,20;20,21=21
8235

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[Cl:6])[C@@:1]([O-:2])([O:3][S@@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C(CCl)[C@@:20]([O-:10])([O:21][S@@](=O)Cl)Cl>>C(CCl)[C@@:20](=[O:10])Cl.[O-:21][S@@](=O)Cl 10=20;20,21=21
σ_Cl-C > σ^*_C-O C([CH2:11][Cl:10])[C@@:20]([O-])([O:21][S@@](=O)Cl)Cl>>[CH2+:11]C[C@:20]([O-])([Cl:10])Cl.[O-:21][S@@](=O)Cl 10,11=10,20;20,21=21
8238

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[Cl:6])[C@@:1]([O-:2])([O:3][S@@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t7\t2; 9\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C(CCl)[C@@:20]([O-:10])([O:21][S@@](=O)Cl)Cl>>C(CCl)[C@@:20](=[O:10])Cl.[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > π_O=S > σ^*_C-O C(CCl)[C@@:20]([O-])([O:21][S@@:11](=[O:10])[Cl:12])Cl>>C(CCl)[C@:20]([O-])([O:10][S@@:11](=[Cl+:12])[O-:21])Cl 10,11=10,20;12=11;20,21=21
8238

---

[H:10011][C:10004]([H:10012])([C:10005]([H:10013])([H:10014])[Cl:10006])[C@@:10001]([O-:10002])([O:10003][S@@:10007](=[O:10008])[Cl:10009])[Cl:10010].[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[Cl:6])[C@@:1]([O-:2])([O:3][S@@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C(CCl)[C@@]([O-])(O[S@@](=O)Cl)Cl.C(CCl)[C@@:20]([O-:10])([O:21][S@@](=O)Cl)Cl>>C(CCl)[C@@:20](=[O:10])Cl.C(CCl)[C@@]([O-])(O[S@@](=O)Cl)Cl.[O-:21][S@@](=O)Cl 10=20;20,21=21
n_O > σ^*_C-O C(CCl)[C@@]([O-])([O:10][S@@](=O)Cl)Cl.C(CCl)[C@@:20]([O-])([O:21][S@@](=O)Cl)Cl>>C(CCl)[C@@]([O-])([O+:10]([C@:20](CCCl)([O-])Cl)[S@@](=O)Cl)Cl.[O-:21][S@@](=O)Cl 10=20;20,21=21
8240

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:18][C:6]([H:19])([C:4](=[O:5])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[Cl:8]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '4\tpi\t5\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > π^*_C=O C1=CC=[N:10]C=C1.C(CCl)[C:20](=[O:21])[O@H+]S([O-])(Cl)Cl>>C1=CC=[N+:10](C=C1)[C:20](CCCl)([O-:21])[O@H+]S([O-])(Cl)Cl 10=20;20,21=21
8241

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:18][C:6]([H:19])([C:4](=[O:5])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[Cl:8]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_O-S C1=CC=[N:10]C=C1.C(CCl)C(=O)[O@H+][S:21]([O-:20])(Cl)Cl>>C1=CC=[N+:10](C=C1)[O-:20].C(CCl)C(=O)[O@H+][S-:21](Cl)Cl 10=20;20,21=21
8241

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:18][C:6]([H:19])([C:4](=[O:5])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[Cl:8]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '13\tsigma\t17\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C [CH:20]1=CC=[N:10]C=[CH:21]1.C(CCl)C(=O)[O@H+]S([O-])(Cl)Cl>>[CH-:21]=C[N+:10]1=CC=[CH:20]1.C(CCl)C(=O)[O@H+]S([O-])(Cl)Cl 10=20;20,21=21
8241

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:18][C:6]([H:19])([C:4](=[O:5])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[Cl:8]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '26\tsigma\t17\t2; 13\tsigma\t22\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][C:22]1=CC=[N:10]C=[C:21]1[H:20].C(CCl)C(=O)[O@H+]S([O-])(Cl)Cl>>[H-:23].[H:20][N+:10]1=CC=[C:22]=[C:21]=C1.C(CCl)C(=O)[O@H+]S([O-])(Cl)Cl 10=20;20,21=21,22;22,23=23
8241

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:18][C:6]([H:19])([C:4](=[O:5])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[Cl:8]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '24\tsigma\t15\t2; 14\tpi\t13\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=[N:10]C=C[CH:23]=[CH:22]1.C(CCl)C(=O)[O@H+]S([O-])(Cl)Cl>>[H:20][N+:10]1=[C:21]=[CH:22][CH-:23]C=C1.C(CCl)C(=O)[O@H+]S([O-])(Cl)Cl 10=20;20,21=21,22;22,23=23
8241

---

[H:11][C:2]([H:12])([C:8](=[O:9])[O:10][H:15])[C:4]([H:13])([H:14])[O:5][S@@:3](=[O:6])[Cl:7].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t2\t2; 4\tsigma\t5\t2')
n_Cl > σ^*_C-O C([CH2:20][O:21][S@@](=O)Cl)C(=O)O.[Cl-:10]>>C([CH2:20][Cl:10])C(=O)O.[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_H-C > σ^*_C-O [H:20][CH:21]([CH2:22][O:23][S@@](=O)Cl)C(=O)O.[Cl-:10]>>[H:20][Cl:10].[CH2:22]=[CH:21]C(=O)O.[O-:23][S@@](=O)Cl 10=20;20,21=21,22;22,23=23
8244

---

[H:11][C:2]([H:12])([C:8](=[O:9])[O:10][H:15])[C:4]([H:13])([H:14])[O:5][S@@:3](=[O:6])[Cl:7].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t13\t2')
n_Cl > σ^*_C-O C([CH2:20][O:21][S@@](=O)Cl)C(=O)O.[Cl-:10]>>C([CH2:20][Cl:10])C(=O)O.[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-H [H:21][CH:20](CC(=O)O)O[S@@](=O)Cl.[Cl-:10]>>[H-:21].C([CH:20](O[S@@](=O)Cl)[Cl:10])C(=O)O 10=20;20,21=21
8244

---

[H:11][C:2]([H:12])([C:8](=[O:9])[O:10][H:15])[C:4]([H:13])([H:14])[O:5][S@@:3](=[O:6])[Cl:7].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t8\t2')
n_Cl > σ^*_C-O C([CH2:20][O:21][S@@](=O)Cl)C(=O)O.[Cl-:10]>>C([CH2:20][Cl:10])C(=O)O.[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_O-C C(CO[S@@](=O)Cl)[C:21](=O)[OH:20].[Cl-:10]>>C(CO[S@@](=O)Cl)[C-:21]=O.[OH:20][Cl:10] 10=20;20,21=21
8244

---

[H:11][C:2]([H:12])([C:8](=[O:9])[O:10][H:15])[C:4]([H:13])([H:14])[O:5][S@@:3](=[O:6])[Cl:7].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tpi\t3\t2; 7\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O C([CH2:20][O:21][S@@](=O)Cl)C(=O)O.[Cl-:10]>>C([CH2:20][Cl:10])C(=O)O.[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > π_O=S > σ^*_C-O C([CH2:20][O:21][S@@:11](=[O:10])[Cl:12])C(=O)O.[Cl-]>>C([CH2:20][O:10][S@@:11](=[Cl+:12])[O-:21])C(=O)O.[Cl-] 10,11=10,20;12=11;20,21=21
8244

---

[H:11][C:2]([H:12])([C:8](=[O:9])[O:10][H:15])[C:4]([H:13])([H:14])[O:5][S@@:3](=[O:6])[Cl:7].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsigma\t15\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O C([CH2:20][O:21][S@@](=O)Cl)C(=O)O.[Cl-:10]>>C([CH2:20][Cl:10])C(=O)O.[O-:21][S@@](=O)Cl 10=20;20,21=21
σ_O-H > σ^*_C-O [H:11][O:10]C(=O)C[CH2:20][O:21][S@@](=O)Cl.[Cl-]>>[H+:11].C1[CH2:20][O:10]C1=O.[O-:21][S@@](=O)Cl.[Cl-] 10,11=10,20;20,21=21
8244

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:20][C:5]([H:21])([C:6](=[O:7])[O:8][H:22])[C:4]([H:18])([H:19])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '1\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)O)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21
n_N > σ^*_O-S C1=CC=[N:10]C=C1.C(C[O@H+:20][S:21]([O-])(Cl)Cl)C(=O)O>>C1=CC=[N+:10](C=C1)[O@H+:20]CCC(=O)O.[O-][S-:21](Cl)Cl 10=20;20,21=21
8246

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:20][C:5]([H:21])([C:6](=[O:7])[O:8][H:22])[C:4]([H:18])([H:19])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '16\tpi\t17\t2; 13\tsigma\t23\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)O)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21
n_N > π^*_C=C > σ^*_C-H [H:23][C:22]1=CC=[N:10][CH:20]=[CH:21]1.C(C[O@H+]S([O-])(Cl)Cl)C(=O)O>>[H-:23].C1=[C:22]=[CH:21][CH:20]=[N+:10]=C1.C(C[O@H+]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21,22;22,23=23
8246

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:20][C:5]([H:21])([C:6](=[O:7])[O:8][H:22])[C:4]([H:18])([H:19])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '14\tsigma\t15\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)O)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21
n_N > σ^*_C-C C1=[CH:20][CH:21]=[N:10]C=C1.C(C[O@H+]S([O-])(Cl)Cl)C(=O)O>>[CH-:21]=[N+:10]1C=CC=[CH:20]1.C(C[O@H+]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21
8246

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:20][C:5]([H:21])([C:6](=[O:7])[O:8][H:22])[C:4]([H:18])([H:19])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '27\tsigma\t17\t2; 16\tsigma\t26\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)O)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][C:21]1=[C:22]([N:10]=CC=C1)[H:23].C(C[O@H+]S([O-])(Cl)Cl)C(=O)O>>[H-:23].[H:20][N+:10]1=CC=C[C:21]#[C:22]1.C(C[O@H+]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21,22;22,23=23
8246

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:20][C:5]([H:21])([C:6](=[O:7])[O:8][H:22])[C:4]([H:18])([H:19])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '23\tsigma\t13\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)O)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=CC=[N:10]C=C1.C(C[O@H+]S([O-])(Cl)Cl)C(=O)O>>[H:20][N+:10]1=CC=[C-:21]C=C1.C(C[O@H+]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21
8246

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:20][C:5]([H:21])([C:6](=[O:7])[O:8][H:22])[C:4]([H:18])([H:19])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t9\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)O)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21
σ_O-S > σ^*_H-O [H:20][O@@+:21](CCC(=O)O)[S:11]([O-:10])(Cl)Cl.C1=CC=NC=C1>>[H:20][O-:10].C1=CC=NC=C1.C(C[O:21][S+:11](Cl)Cl)C(=O)O 10,11=10,20;20,21=21
8246

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:20][C:5]([H:21])([C:6](=[O:7])[O:8][H:22])[C:4]([H:18])([H:19])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)O)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21
n_Cl > σ^*_H-O [H:20][O@@+:21](CCC(=O)O)S([O-])([Cl:10])Cl.C1=CC=NC=C1>>[H:20][Cl+:10]S([O-])([O:21]CCC(=O)O)Cl.C1=CC=NC=C1 10=20;20,21=21
8246

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:20][C:5]([H:21])([C:6](=[O:7])[O:8][H:22])[C:4]([H:18])([H:19])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('16\tpi\t17\t2; 13\tsigma\t23\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)O)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][C:12]1=CC=N[CH:10]=[CH:11]1.[H:20][O@@+:21](CCC(=O)O)S([O-])(Cl)Cl>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CC=N1.C(C[O:21]S([O-])(Cl)Cl)C(=O)O 10,11=10,20;12,13=11,12;20,21=21
8246

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:20][C:5]([H:21])([C:6](=[O:7])[O:8][H:22])[C:4]([H:18])([H:19])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('25\tsigma\t15\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)O)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)O 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=NC=CC=C1.[H:20][O@@+:21](CCC(=O)O)S([O-])(Cl)Cl>>[H:10][H:20].C1=C[C+:11]=NC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)O 10,11=10,20;20,21=21
8246

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:18][C:6]([H:19])([C:4](=[O:5])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[O:8][H:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '9\tsigma\t11\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)CCO)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_S-Cl C1=CC=[N:10]C=C1.C(CO)C(=O)[O@@H+][S:20]([O-])([Cl:21])Cl>>C1=CC=[N+:10](C=C1)[S:20]([O-])([O@H+]C(=O)CCO)Cl.[Cl-:21] 10=20;20,21=21
8249

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:18][C:6]([H:19])([C:4](=[O:5])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[O:8][H:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '13\tsigma\t17\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)CCO)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C [CH:20]1=CC=[N:10]C=[CH:21]1.C(CO)C(=O)[O@@H+]S([O-])(Cl)Cl>>[CH-:21]=C[N+:10]1=CC=[CH:20]1.C(CO)C(=O)[O@@H+]S([O-])(Cl)Cl 10=20;20,21=21
8249

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:18][C:6]([H:19])([C:4](=[O:5])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[O:8][H:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '14\tsigma\t15\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)CCO)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C C1=[CH:20][CH:21]=[N:10]C=C1.C(CO)C(=O)[O@@H+]S([O-])(Cl)Cl>>[CH-:21]=[N+:10]1C=CC=[CH:20]1.C(CO)C(=O)[O@@H+]S([O-])(Cl)Cl 10=20;20,21=21
8249

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:18][C:6]([H:19])([C:4](=[O:5])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[O:8][H:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '23\tsigma\t13\t2; 17\tpi\t16\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)CCO)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=[N:10][CH:23]=[CH:22]1.C(CO)C(=O)[O@@H+]S([O-])(Cl)Cl>>[H:20][N+:10]1=CC=[C:21]=[CH:22][CH-:23]1.C(CO)C(=O)[O@@H+]S([O-])(Cl)Cl 10=20;20,21=21,22;22,23=23
8249

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:18][C:6]([H:19])([C:4](=[O:5])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[O:8][H:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '24\tsigma\t14\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)CCO)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=CC=C[N:10]=C1.C(CO)C(=O)[O@@H+]S([O-])(Cl)Cl>>[H:20][N+:10]1=C[C-:21]=CC=C1.C(CO)C(=O)[O@@H+]S([O-])(Cl)Cl 10=20;20,21=21
8249

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:18][C:6]([H:19])([C:4](=[O:5])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[O:8][H:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('5\tpi\t4\t2; 6\tsigma\t7\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)CCO)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O@+:21]([C:11](=[O:10])[CH2:12][CH2:13]O)S([O-])(Cl)Cl.C1=CC=NC=C1>>[H:20][O:10][C:11](=[CH2:12])[O:21]S([O-])(Cl)Cl.[CH2+:13]O.C1=CC=NC=C1 10,11=10,20;12,13=11,12;20,21=21
8249

---

[H:11][C:4]([H:12])([C:7](=[O:8])[O:9][S:1]([O-:2])([Cl:10])[Cl:3])[C:5]([H:13])([H:14])[O:6][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t1\t2')
n_O > σ^*_S-Cl C(CO)C(=O)O[S:20]([O-:10])(Cl)[Cl:21]>>C(CO)C(=O)O[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_Cl-S C(CO)C(=O)O[S:21]([O-:10])([Cl:20])Cl>>C(CO)C(=O)O[S-:21]([O:10][Cl:20])Cl 10=20;20,21=21
8252

---

[H:11][C:4]([H:12])([C:7](=[O:8])[O:9][S:1]([O-:2])([Cl:10])[Cl:3])[C:5]([H:13])([H:14])[O:6][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t7\t2; 4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl C(CO)C(=O)O[S:20]([O-:10])(Cl)[Cl:21]>>C(CO)C(=O)O[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_S-Cl [CH2:12]([CH2:13]O)[C:11](=[O:10])O[S:20]([O-])(Cl)[Cl:21]>>[CH2:12]=[C:11]1[O:10][S:20](O1)([O-])Cl.[CH2+:13]O.[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
8252

---

[H:11][C:4]([H:12])([C:7](=[O:8])[O:9][S:1]([O-:2])([Cl:10])[Cl:3])[C:5]([H:13])([H:14])[O:6][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl C(CO)C(=O)O[S:20]([O-:10])(Cl)[Cl:21]>>C(CO)C(=O)O[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_S-Cl C(C[OH:10])C(=O)O[S:20]([O-])(Cl)[Cl:21]>>C1C[OH+:10][S:20](OC1=O)([O-])Cl.[Cl-:21] 10=20;20,21=21
8252

---

[H:11][C:3]([H:12])([C:1](=[O:2])[O:7][S@:8](=[O:9])[Cl:10])[C:4]([H:13])([H:14])[O:6][H:15].[Cl-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_Cl > π^*_C=O C(CO)[C:20](=[O:21])O[S@](=O)Cl.[Cl-:10]>>C(CO)[C:20]([O-:21])(O[S@](=O)Cl)[Cl:10] 10=20;20,21=21
n_Cl > π^*_O=C > σ^*_C-C [CH2:22]([CH2:23]O)[C:21](=[O:20])O[S@](=O)Cl.[Cl-:10]>>[CH2-:23]O.[CH2:22]=[C:21](O[S@](=O)Cl)[O:20][Cl:10] 10=20;20,21=21,22;22,23=23
8255

---

[H:11][C:3]([H:12])([C:1](=[O:2])[O:7][S@:8](=[O:9])[Cl:10])[C:4]([H:13])([H:14])[O:6][H:15].[Cl-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t13\t2', '1\tpi\t2\t2')
n_Cl > π^*_C=O C(CO)[C:20](=[O:21])O[S@](=O)Cl.[Cl-:10]>>C(CO)[C:20]([O-:21])(O[S@](=O)Cl)[Cl:10] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](C[C:20](=[O:21])O[S@](=O)Cl)O.[Cl-]>>[H+:11].C1[CH:10]([C:20]1([O-:21])O[S@](=O)Cl)O.[Cl-] 10,11=10,20;20,21=21
8255

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[O:6][H:15])[C@:1]([O-:2])([O:3][S@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_C-O C(CO)[C@:20]([O-:10])([O:21][S@](=O)Cl)Cl>>C(CO)[C@:20](=[O:10])Cl.[O-:21][S@](=O)Cl 10=20;20,21=21
n_O > σ^*_C-C [CH2:21]([CH2:20]O)[C@]([O-:10])(O[S@](=O)Cl)Cl>>[CH2-:21][C@]([O:10][CH2:20]O)(O[S@](=O)Cl)Cl 10=20;20,21=21
8257

---

[H:11][C:1]([H:12])([C:4](=[O:7])[Cl:8])[C:3]([H:13])([H:14])[O:2][H:15].[O:5]=[S:6]([Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('4\tpi\t7\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C(C[OH:10])C(=O)Cl.[O:21]=[S:20](Cl)Cl>>C(C[OH+:10][S:20]([O-:21])(Cl)Cl)C(=O)Cl 10=20;20,21=21
π_C=O > π^*_S=O C(CO)[C:10](=[O:11])Cl.[O:21]=[S:20](Cl)Cl>>C(CO)[C:10]([O+:11])([S:20]([O-:21])(Cl)Cl)Cl 10,11=10,20;20,21=21
8260

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:20][C:5]([H:21])([C:6](=[O:7])[Cl:8])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '18\tsigma\t4\t2; 1\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_O-H [H:20][CH:21](CC(=O)Cl)[O@@+:22]([H:23])S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H-:23].[H:20][N+:10]1=CC=CC=C1.C([CH:21]=[O+:22]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21,22;22,23=23
8263

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:20][C:5]([H:21])([C:6](=[O:7])[Cl:8])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '20\tsigma\t5\t2; 4\tsigma\t18\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH:21]([CH:22]([H:23])[O@@H+]S([O-])(Cl)Cl)C(=O)Cl.C1=CC=[N:10]C=C1>>[H-:23].[H:20][N+:10]1=CC=CC=C1.[CH:21](=[CH:22][O@@H+]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21,22;22,23=23
8263

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:20][C:5]([H:21])([C:6](=[O:7])[Cl:8])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '6\tpi\t7\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21
n_N > π^*_C=O C1=CC=[N:10]C=C1.C(C[O@@H+]S([O-])(Cl)Cl)[C:20](=[O:21])Cl>>C1=CC=[N+:10](C=C1)[C:20](CC[O@@H+]S([O-])(Cl)Cl)([O-:21])Cl 10=20;20,21=21
8263

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:20][C:5]([H:21])([C:6](=[O:7])[Cl:8])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '26\tsigma\t17\t2; 13\tpi\t14\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=C[N:10]=C[CH:23]=[CH:22]1.C(C[O@@H+]S([O-])(Cl)Cl)C(=O)Cl>>[H:20][N+:10]1=C[CH-:23][CH:22]=[C:21]=C1.C(C[O@@H+]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21,22;22,23=23
8263

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:20][C:5]([H:21])([C:6](=[O:7])[Cl:8])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '18\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21](CC(=O)Cl)[O@@H+]S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C([CH-:21][O@@H+]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21
8263

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:20][C:5]([H:21])([C:6](=[O:7])[Cl:8])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '26\tsigma\t17\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=C[N:10]=CC=C1.C(C[O@@H+]S([O-])(Cl)Cl)C(=O)Cl>>[H:20][N+:10]1=CC=C[C-:21]=C1.C(C[O@@H+]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21
8263

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:20][C:5]([H:21])([C:6](=[O:7])[Cl:8])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21
σ_Cl-C > σ^*_H-O [H:20][O@+:21](CC[C:11](=O)[Cl:10])S([O-])(Cl)Cl.C1=CC=NC=C1>>[H:20][Cl:10].C1=CC=NC=C1.C(C[O:21]S([O-])(Cl)Cl)[C+:11]=O 10,11=10,20;20,21=21
8263

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:20][C:5]([H:21])([C:6](=[O:7])[Cl:8])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsigma\t16\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC(=O)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21
σ_N-C > σ^*_H-O [H:20][O@+:21](CCC(=O)Cl)S([O-])(Cl)Cl.C1=CC=[N:10][CH:11]=C1>>[H:20][N:10]=CC=CC=[CH+:11].C(C[O:21]S([O-])(Cl)Cl)C(=O)Cl 10,11=10,20;20,21=21
8263

---

[H:11][C:4]([H:12])([C:8](=[O:9])[Cl:10])[C:5]([H:13])([H:14])[O:6][S:1]([O-:2])([Cl:7])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t4\t2; 5\tsigma\t6\t2')
n_O > σ^*_S-Cl C(CO[S:20]([O-:10])(Cl)[Cl:21])C(=O)Cl>>C(CO[S:20](=[O:10])Cl)C(=O)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]([CH2:22][O:23]S([O-:10])(Cl)Cl)C(=O)Cl>>[H:20][O:10]S([O-:23])(Cl)Cl.[CH2:22]=[CH:21]C(=O)Cl 10=20;20,21=21,22;22,23=23
8266

---

[H:11][C:4]([H:12])([C:8](=[O:9])[Cl:10])[C:5]([H:13])([H:14])[O:6][S:1]([O-:2])([Cl:7])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t4\t2; 8\tsigma\t10\t2')
n_O > σ^*_S-Cl C(CO[S:20]([O-:10])(Cl)[Cl:21])C(=O)Cl>>C(CO[S:20](=[O:10])Cl)C(=O)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-Cl [H:20][CH:21](COS([O-:10])(Cl)Cl)[C:22](=O)[Cl:23]>>[H:20][O:10]S(OC[CH:21]=[C:22]=O)(Cl)Cl.[Cl-:23] 10=20;20,21=21,22;22,23=23
8266

---

[H:11][C:4]([H:12])([C:8](=[O:9])[Cl:10])[C:5]([H:13])([H:14])[O:6][S:1]([O-:2])([Cl:7])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t13\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl C(CO[S:20]([O-:10])(Cl)[Cl:21])C(=O)Cl>>C(CO[S:20](=[O:10])Cl)C(=O)Cl.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_S-Cl [H:11][CH:10](CC(=O)Cl)O[S:20]([O-])(Cl)[Cl:21]>>[H+:11].C([CH:10]1O[S:20]1([O-])Cl)C(=O)Cl.[Cl-:21] 10,11=10,20;20,21=21
8266

---

[H:11][C:2]([H:12])([C:8](=[O:9])[Cl:10])[C:4]([H:13])([H:14])[O:5][S@:3](=[O:6])[Cl:7].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t8\t2')
n_Cl > σ^*_C-O C([CH2:20][O:21][S@](=O)Cl)C(=O)Cl.[Cl-:10]>>C([CH2:20][Cl:10])C(=O)Cl.[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-C [CH2:20](CO[S@](=O)Cl)[C:21](=O)Cl.[Cl-:10]>>C([CH2:20][Cl:10])O[S@](=O)Cl.[C-:21](=O)Cl 10=20;20,21=21
8269

---

[H:11][C:2]([H:12])([C:8](=[O:9])[Cl:10])[C:4]([H:13])([H:14])[O:5][S@:3](=[O:6])[Cl:7].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsigma\t8\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O C([CH2:20][O:21][S@](=O)Cl)C(=O)Cl.[Cl-:10]>>C([CH2:20][Cl:10])C(=O)Cl.[O-:21][S@](=O)Cl 10=20;20,21=21
σ_Cl-C > σ^*_C-O C([CH2:20][O:21][S@](=O)Cl)[C:11](=O)[Cl:10].[Cl-]>>C([CH2:20][Cl:10])[C+:11]=O.[O-:21][S@](=O)Cl.[Cl-] 10,11=10,20;20,21=21
8269

---

[H:10011][C:10002]([H:10012])([C:10008](=[O:10009])[Cl:10010])[C:10004]([H:10013])([H:10014])[O:10005][S@:10003](=[O:10006])[Cl:10007].[H:11][C:2]([H:12])([C:8](=[O:9])[Cl:10])[C:4]([H:13])([H:14])[O:5][S@:3](=[O:6])[Cl:7].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsigma\t10004\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O C(CO[S@](=O)Cl)C(=O)Cl.C([CH2:20][O:21][S@](=O)Cl)C(=O)Cl.[Cl-:10]>>C(CO[S@](=O)Cl)C(=O)Cl.C([CH2:20][Cl:10])C(=O)Cl.[O-:21][S@](=O)Cl 10=20;20,21=21
σ_O-C > σ^*_C-O C([CH2:11][O:10][S@](=O)Cl)C(=O)Cl.C([CH2:20][O:21][S@](=O)Cl)C(=O)Cl.[Cl-]>>[CH2+:11]CC(=O)Cl.C([CH2:20][O:10][S@](=O)Cl)C(=O)Cl.[O-:21][S@](=O)Cl.[Cl-] 10,11=10,20;20,21=21
8270

---

[H:11][C:2]([H:12])([C:8](=[O:9])[Cl:10])[C:4]([H:13])([H:14])[O:5][S@@:3](=[O:6])[Cl:7].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('11\tsigma\t2\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O C([CH2:20][O:21][S@@](=O)Cl)C(=O)Cl.[Cl-:10]>>C([CH2:20][Cl:10])C(=O)Cl.[O-:21][S@@](=O)Cl 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11]([CH2:20][O:21][S@@](=O)Cl)C(=O)Cl.[Cl-]>>[H:10][CH2:20][CH+:11]C(=O)Cl.[O-:21][S@@](=O)Cl.[Cl-] 10,11=10,20;20,21=21
8271

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:20][C:5]([H:21])([C:6](=[O:7])[Cl:8])[C:4]([H:18])([H:19])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '18\tsigma\t4\t2; 1\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_O-H [H:20][CH:21](CC(=O)Cl)[O@+:22]([H:23])S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H-:23].[H:20][N+:10]1=CC=CC=C1.C([CH:21]=[O+:22]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21,22;22,23=23
8273

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:20][C:5]([H:21])([C:6](=[O:7])[Cl:8])[C:4]([H:18])([H:19])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '20\tsigma\t5\t2; 4\tsigma\t18\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH:21]([CH:22]([H:23])[O@H+]S([O-])(Cl)Cl)C(=O)Cl.C1=CC=[N:10]C=C1>>[H-:23].[H:20][N+:10]1=CC=CC=C1.[CH:21](=[CH:22][O@H+]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21,22;22,23=23
8273

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:20][C:5]([H:21])([C:6](=[O:7])[Cl:8])[C:4]([H:18])([H:19])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '5\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21
n_N > σ^*_C-C C1=CC=[N:10]C=C1.[CH2:20]([CH2:21][O@H+]S([O-])(Cl)Cl)C(=O)Cl>>[CH2-:21][O@H+]S([O-])(Cl)Cl.C1=CC=[N+:10](C=C1)[CH2:20]C(=O)Cl 10=20;20,21=21
8273

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:20][C:5]([H:21])([C:6](=[O:7])[Cl:8])[C:4]([H:18])([H:19])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '23\tsigma\t14\t2; 13\tsigma\t22\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][C:22]1=[C:21](C=[N:10]C=C1)[H:20].C(C[O@H+]S([O-])(Cl)Cl)C(=O)Cl>>[H-:23].[H:20][N+:10]1=C[C:21]#[C:22]C=C1.C(C[O@H+]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21,22;22,23=23
8273

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:20][C:5]([H:21])([C:6](=[O:7])[Cl:8])[C:4]([H:18])([H:19])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '17\tsigma\t26\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=C[N:10]=CC=C1.C(C[O@H+]S([O-])(Cl)Cl)C(=O)Cl>>[H-:21].C1=C[C:20]2=C[N+:10]2=C1.C(C[O@H+]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21
8273

---

[H:22][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:26])[H:25])[H:24])[H:23].[H:20][C:5]([H:21])([C:6](=[O:7])[Cl:8])[C:4]([H:18])([H:19])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t11\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC(=O)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[O:21]S([O-])(Cl)Cl)C(=O)Cl 10=20;20,21=21
σ_S-Cl > σ^*_H-O [H:20][O@@+:21](CCC(=O)Cl)[S:10]([O-])([Cl:11])Cl.C1=CC=NC=C1>>[H:20][S:10]([O-])([O:21]CCC(=O)Cl)Cl.C1=CC=NC=C1.[Cl+:11] 10,11=10,20;20,21=21
8273

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[O:6][H:15])[C@@:1]([O-:2])([O:3][S@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t6\t2')
n_O > σ^*_C-O C(CO)[C@@:20]([O-:10])([O:21][S@](=O)Cl)Cl>>C(CO)[C@@:20](=[O:10])Cl.[O-:21][S@](=O)Cl 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]CC[C@@]([O-:10])(O[S@](=O)Cl)Cl>>[H:20][O:10][C@](CC[O-:21])(O[S@](=O)Cl)Cl 10=20;20,21=21
8276

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[O:6][H:15])[C@@:1]([O-:2])([O:3][S@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C(CO)[C@@:20]([O-:10])([O:21][S@](=O)Cl)Cl>>C(CO)[C@@:20](=[O:10])Cl.[O-:21][S@](=O)Cl 10=20;20,21=21
n_S > σ^*_C-O C(CO)[C@@:20]([O-])([O:21][S@:10](=O)Cl)Cl>>C(CO)[C@:20]([O-])([S@+:10](=O)([O-:21])Cl)Cl 10=20;20,21=21
8276

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[O:6][H:15])[C@@:1]([O-:2])([O:3][S@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C(CO)[C@@:20]([O-:10])([O:21][S@](=O)Cl)Cl>>C(CO)[C@@:20](=[O:10])Cl.[O-:21][S@](=O)Cl 10=20;20,21=21
π_O=S > σ^*_C-O C(CO)[C@@:20]([O-])([O:21][S@:11](=[O:10])Cl)Cl>>C(CO)[C@:20]([O-])([O:10][S@@+:11]([O-:21])Cl)Cl 10,11=10,20;20,21=21
8276

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[O:6][H:15])[C@@:1]([O-:2])([O:3][S@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C(CO)[C@@:20]([O-:10])([O:21][S@](=O)Cl)Cl>>C(CO)[C@@:20](=[O:10])Cl.[O-:21][S@](=O)Cl 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](CO)[C@@:20]([O-])([O:21][S@](=O)Cl)Cl>>[H:10][C@:20]([CH+:11]CO)([O-])Cl.[O-:21][S@](=O)Cl 10,11=10,20;20,21=21
8276

---

[H:11][C:3]([H:12])([C:1](=[O:2])[O:7][S@@:8](=[O:9])[Cl:10])[C:4]([H:13])([H:14])[O:6][H:15].[Cl-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t3\t2')
n_Cl > π^*_C=O C(CO)[C:20](=[O:21])O[S@@](=O)Cl.[Cl-:10]>>C(CO)[C:20]([O-:21])(O[S@@](=O)Cl)[Cl:10] 10=20;20,21=21
n_Cl > σ^*_H-C [H:20][CH:21](CO)C(=O)O[S@@](=O)Cl.[Cl-:10]>>[H:20][Cl:10].C([CH-:21]C(=O)O[S@@](=O)Cl)O 10=20;20,21=21
8279

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[O:6][H:15])[C@:1]([O-:2])([O:3][S@@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O C(CO)[C@:20]([O-:10])([O:21][S@@](=O)Cl)Cl>>C(CO)[C@:20](=[O:10])Cl.[O-:21][S@@](=O)Cl 10=20;20,21=21
n_O > σ^*_C-C [CH2:20]([CH2:21]O)[C@]([O-:10])(O[S@@](=O)Cl)Cl>>[CH2-:21]O.[CH2:20]1[C@]([O:10]1)(O[S@@](=O)Cl)Cl 10=20;20,21=21
8281

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[O:6][H:15])[C@:1]([O-:2])([O:3][S@@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t6\t2; 5\tsigma\t13\t2')
n_O > σ^*_C-O C(CO)[C@:20]([O-:10])([O:21][S@@](=O)Cl)Cl>>C(CO)[C@:20](=[O:10])Cl.[O-:21][S@@](=O)Cl 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-H [H:23][CH:22](C[C@]([O-:10])(O[S@@](=O)Cl)Cl)[O:21][H:20]>>[H-:23].[H:20][O:10][C@@](C[CH:22]=[O:21])(O[S@@](=O)Cl)Cl 10=20;20,21=21,22;22,23=23
8281

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[O:6][H:15])[C@:1]([O-:2])([O:3][S@@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t7\t2')
n_O > σ^*_C-O C(CO)[C@:20]([O-:10])([O:21][S@@](=O)Cl)Cl>>C(CO)[C@:20](=[O:10])Cl.[O-:21][S@@](=O)Cl 10=20;20,21=21
n_O > σ^*_O-S C(CO)[C@]([O-:10])([O:20][S@@:21](=O)Cl)Cl>>C(CO)[C@@]1([O:10][O:20]1)Cl.O=[S-:21]Cl 10=20;20,21=21
8281

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[O:6][H:15])[C@:1]([O-:2])([O:3][S@@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tpi\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C(CO)[C@:20]([O-:10])([O:21][S@@](=O)Cl)Cl>>C(CO)[C@:20](=[O:10])Cl.[O-:21][S@@](=O)Cl 10=20;20,21=21
π_S=O > σ^*_C-O C(CO)[C@:20]([O-])([O:21][S@@:10](=[O:11])Cl)Cl>>C(CO)[C@@:20]([O-])([S@:10]([O-:21])([O+:11])Cl)Cl 10,11=10,20;20,21=21
8281

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[O:6][H:15])[C@@:1]([O-:2])([O:3][S@@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C(CO)[C@@:20]([O-:10])([O:21][S@@](=O)Cl)Cl>>C(CO)[C@@:20](=[O:10])Cl.[O-:21][S@@](=O)Cl 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C[C@@:20]([O-])([O:21][S@@](=O)Cl)Cl)O>>[H:10][C@:20](C[CH+:11]O)([O-])Cl.[O-:21][S@@](=O)Cl 10,11=10,20;20,21=21
8284

---

[H:10011][C:10004]([H:10012])([C:10005]([H:10013])([H:10014])[O:10006][H:10015])[C@@:10001]([O-:10002])([O:10003][S@@:10007](=[O:10008])[Cl:10009])[Cl:10010].[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[O:6][H:15])[C@@:1]([O-:2])([O:3][S@@:7](=[O:8])[Cl:9])[Cl:10]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10008\tpi\t10007\t2; 10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C(CO)[C@@]([O-])(O[S@@](=O)Cl)Cl.C(CO)[C@@:20]([O-:10])([O:21][S@@](=O)Cl)Cl>>C(CO)[C@@:20](=[O:10])Cl.C(CO)[C@@]([O-])(O[S@@](=O)Cl)Cl.[O-:21][S@@](=O)Cl 10=20;20,21=21
n_O > π_O=S > σ^*_C-O C(CO)[C@@]([O-])([O:12][S@@:11](=[O:10])Cl)Cl.C(CO)[C@@:20]([O-])([O:21][S@@](=O)Cl)Cl>>C(CO)[C@:20]([O-])([O:10][S@:11](=[O+:12][C@@](CCO)([O-])Cl)Cl)Cl.[O-:21][S@@](=O)Cl 10,11=10,20;12=11;20,21=21
8286

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:18][C:6]([H:19])([C:4](=[O:5])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[O:8][H:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '1\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)CCO)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_O-C C1=CC=[N:10]C=C1.C(CO)[C:21](=O)[O@H+:20]S([O-])(Cl)Cl>>C1=CC=[N+:10](C=C1)[O@@H+:20]S([O-])(Cl)Cl.C(CO)[C-:21]=O 10=20;20,21=21
8287

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:18][C:6]([H:19])([C:4](=[O:5])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[O:8][H:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '7\tsigma\t8\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)CCO)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-O C1=CC=[N:10]C=C1.C([CH2:20][OH:21])C(=O)[O@H+]S([O-])(Cl)Cl>>C1=CC=[N+:10](C=C1)[CH2:20]CC(=O)[O@H+]S([O-])(Cl)Cl.[OH-:21] 10=20;20,21=21
8287

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:18][C:6]([H:19])([C:4](=[O:5])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[O:8][H:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '9\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)CCO)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_S-O C1=CC=[N:10]C=C1.C(CO)C(=O)[O@H+:21][S:20]([O-])(Cl)Cl>>C1=CC=[N+:10](C=C1)[S:20]([O-])(Cl)Cl.C(CO)C(=O)[OH:21] 10=20;20,21=21
8287

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:18][C:6]([H:19])([C:4](=[O:5])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[O:8][H:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('5\tpi\t4\t2; 6\tsigma\t7\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)CCO)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O@@+:21]([C:11](=[O:10])[CH2:12][CH2:13]O)S([O-])(Cl)Cl.C1=CC=NC=C1>>[H:20][O:10][C:11](=[CH2:12])[O:21]S([O-])(Cl)Cl.[CH2+:13]O.C1=CC=NC=C1 10,11=10,20;12,13=11,12;20,21=21
8287

---

[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:18][C:6]([H:19])([C:4](=[O:5])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[O:8][H:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t9\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)CCO)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_Cl-S > σ^*_H-O [H:20][O@@+:21](C(=O)CCO)[S:11]([O-])([Cl:10])Cl.C1=CC=NC=C1>>[H:20][Cl:10].C1=CC=NC=C1.C(CO)C(=O)[O:21][S+:11]([O-])Cl 10,11=10,20;20,21=21
8287

---

[H:10023][C:10013]1=[C:10014]([C:10015](=[N:10003][C:10016](=[C:10017]1[H:10027])[H:10026])[H:10025])[H:10024].[H:23][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:27])[H:26])[H:25])[H:24].[H:18][C:6]([H:19])([C:4](=[O:5])[O@+:1]([H:2])[S:9]([O-:10])([Cl:11])[Cl:12])[C:7]([H:20])([H:21])[O:8][H:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10017\tpi\t10016\t2; 10003\tpi\t10015\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)CCO)S([O-])(Cl)Cl.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1=CC=NC=C1.C(CO)C(=O)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > π^*_C=C > π^*_N=C C1=C[CH:23]=[N:22][CH:21]=[CH:20]1.C1=CC=[N:10]C=C1.C(CO)C(=O)[O@H+]S([O-])(Cl)Cl>>[CH-:23]1C=C[CH:20]([CH:21]=[N:22]1)[N+:10]2=CC=CC=C2.C(CO)C(=O)[O@H+]S([O-])(Cl)Cl 10=20;20,21=21,22;22,23=23
8288

---

[H:14]/[C:3](=[C:4](/[H:15])\[C:7]([H:16])([H:17])[O-:2])/[C:1]([H:11])([H:12])[H:13].[O:5]=[S:6]([Cl:8])[Cl:9].[Na+:10]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > π^*_S=O C/C=C/C[O-:10].[O:21]=[S:20](Cl)Cl.[Na+]>>C/C=C/C[O:10][S:20]([O-:21])(Cl)Cl.[Na+] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21]/[CH:20]=C/C[O-:10].O=S(Cl)Cl.[Na+]>>[CH3-:21].C1C=[CH:20][O:10]1.O=S(Cl)Cl.[Na+] 10=20;20,21=21
8290

---

[H:13]/[C:5](=[C:6](/[H:14])\[C:7]([H:15])([H:16])[O:8][S:1]([O-:2])([Cl:9])[Cl:3])/[C:4]([H:10])([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t6\t2; 5\tsigma\t13\t2')
n_O > σ^*_S-Cl C/C=C/CO[S:20]([O-:10])(Cl)[Cl:21]>>C/C=C/CO[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23]/[C:22](=[C:21](/[H:20])\COS([O-:10])(Cl)Cl)/C>>[H-:23].[H:20][O:10]S(OC[C:21]#[C:22]C)(Cl)Cl 10=20;20,21=21,22;22,23=23
8293

---

[H:13]/[C:5](=[C:6](/[H:14])\[C:7]([H:15])([H:16])[O:8][S:1]([O-:2])([Cl:9])[Cl:3])/[C:4]([H:10])([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t1\t2')
n_O > σ^*_S-Cl C/C=C/CO[S:20]([O-:10])(Cl)[Cl:21]>>C/C=C/CO[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_Cl-S C/C=C/CO[S:21]([O-:10])([Cl:20])Cl>>C/C=C/CO[S-:21]([O:10][Cl:20])Cl 10=20;20,21=21
8293

---

[H:13]/[C:5](=[C:6](/[H:14])\[C:7]([H:15])([H:16])[O:8][S:1]([O-:2])([Cl:9])[Cl:3])/[C:4]([H:10])([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tpi\t6\t2; 7\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl C/C=C/CO[S:20]([O-:10])(Cl)[Cl:21]>>C/C=C/CO[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
σ_C-H > π_C=C > σ^*_S-Cl [H:13][CH:12](/[CH:11]=[CH:10]/C)O[S:20]([O-])(Cl)[Cl:21]>>[H+:13].C[CH:10]1[CH:11]=[CH:12]O[S:20]1([O-])Cl.[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
8293

---

[H:13]/[C:3](=[C:6](/[H:14])\[C:4]([H:15])([H:16])[O:5][S@:7](=[O:8])[Cl:9])/[C:2]([H:10])([H:11])[H:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t14\t2')
n_Cl > σ^*_C-O C/C=C/[CH2:20][O:21][S@](=O)Cl.[Cl-:10]>>C/C=C/[CH2:20][Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-H [H:21]/[C:20](=C\C)/CO[S@](=O)Cl.[Cl-:10]>>[H-:21].C/C=[C:20](/CO[S@](=O)Cl)\[Cl:10] 10=20;20,21=21
8296

---

[H:13]/[C:3](=[C:6](/[H:14])\[C:4]([H:15])([H:16])[O:5][S@:7](=[O:8])[Cl:9])/[C:2]([H:10])([H:11])[H:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '5\tsigma\t7\t2')
n_Cl > σ^*_C-O C/C=C/[CH2:20][O:21][S@](=O)Cl.[Cl-:10]>>C/C=C/[CH2:20][Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_O-S C/C=C/C[O:20][S@:21](=O)Cl.[Cl-:10]>>C/C=C/C[O:20][Cl:10].O=[S-:21]Cl 10=20;20,21=21
8296

---

[H:13]/[C:3](=[C:6](/[H:14])\[C:4]([H:15])([H:16])[O:5][S@:7](=[O:8])[Cl:9])/[C:2]([H:10])([H:11])[H:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '7\tsigma\t5\t2')
n_Cl > σ^*_C-O C/C=C/[CH2:20][O:21][S@](=O)Cl.[Cl-:10]>>C/C=C/[CH2:20][Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_S-O C/C=C/C[O:21][S@:20](=O)Cl.[Cl-:10]>>C/C=C/C[O-:21].O=[S@@:20](Cl)[Cl:10] 10=20;20,21=21
8296

---

[H:13]/[C:3](=[C:6](/[H:14])\[C:4]([H:15])([H:16])[O:5][S@:7](=[O:8])[Cl:9])/[C:2]([H:10])([H:11])[H:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t2\t2')
n_Cl > σ^*_C-O C/C=C/[CH2:20][O:21][S@](=O)Cl.[Cl-:10]>>C/C=C/[CH2:20][Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_H-C [H:20][CH2:21]/C=C/CO[S@](=O)Cl.[Cl-:10]>>[H:20][Cl:10].[CH2-:21]/C=C/CO[S@](=O)Cl 10=20;20,21=21
8296

---

[H:13]/[C:3](=[C:6](/[H:14])\[C:4]([H:15])([H:16])[O:5][S@:7](=[O:8])[Cl:9])/[C:2]([H:10])([H:11])[H:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsigma\t2\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O C/C=C/[CH2:20][O:21][S@](=O)Cl.[Cl-:10]>>C/C=C/[CH2:20][Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]/C=C/[CH2:20][O:21][S@](=O)Cl.[Cl-]>>[H:10][CH2:20]/C=C/[CH2+:11].[O-:21][S@](=O)Cl.[Cl-] 10,11=10,20;20,21=21
8296

---

[H:10013]/[C:10003](=[C:10006](/[H:10014])\[C:10004]([H:10015])([H:10016])[O:10005][S@:10007](=[O:10008])[Cl:10009])/[C:10002]([H:10010])([H:10011])[H:10012].[H:13]/[C:3](=[C:6](/[H:14])\[C:4]([H:15])([H:16])[O:5][S@:7](=[O:8])[Cl:9])/[C:2]([H:10])([H:11])[H:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsigma\t10004\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O C/C=C/CO[S@](=O)Cl.C/C=C/[CH2:20][O:21][S@](=O)Cl.[Cl-:10]>>C/C=C/CO[S@](=O)Cl.C/C=C/[CH2:20][Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
σ_O-C > σ^*_C-O C/C=C/[CH2:11][O:10][S@](=O)Cl.C/C=C/[CH2:20][O:21][S@](=O)Cl.[Cl-]>>C/C=C/[CH2+:11].C/C=C/[CH2:20][O:10][S@](=O)Cl.[O-:21][S@](=O)Cl.[Cl-] 10,11=10,20;20,21=21
8297

---

[H:13]/[C:3](=[C:6](/[H:14])\[C:4]([H:15])([H:16])[O:5][S@@:7](=[O:8])[Cl:9])/[C:2]([H:10])([H:11])[H:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t10\t2')
n_Cl > σ^*_C-O C/C=C/[CH2:20][O:21][S@@](=O)Cl.[Cl-:10]>>C/C=C/[CH2:20][Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-H [H:21][CH2:20]/C=C/CO[S@@](=O)Cl.[Cl-:10]>>[H-:21].C(/C=C/[CH2:20][Cl:10])O[S@@](=O)Cl 10=20;20,21=21
8298

---

[H:13]/[C:3](=[C:6](/[H:14])\[C:4]([H:15])([H:16])[O:5][S@@:7](=[O:8])[Cl:9])/[C:2]([H:10])([H:11])[H:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t2\t2; 3\tpi\t6\t2')
n_Cl > σ^*_C-O C/C=C/[CH2:20][O:21][S@@](=O)Cl.[Cl-:10]>>C/C=C/[CH2:20][Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_H-C > π^*_C=C [H:20][CH2:21]/[CH:22]=[CH:23]/CO[S@@](=O)Cl.[Cl-:10]>>[H:20][Cl:10].[CH2:21]=[CH:22][CH-:23]CO[S@@](=O)Cl 10=20;20,21=21,22;22,23=23
8298

---

[H:13]/[C:3](=[C:6](/[H:14])\[C:4]([H:15])([H:16])[O:5][S@@:7](=[O:8])[Cl:9])/[C:2]([H:10])([H:11])[H:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '7\tpi\t8\t2')
n_Cl > σ^*_C-O C/C=C/[CH2:20][O:21][S@@](=O)Cl.[Cl-:10]>>C/C=C/[CH2:20][Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > π^*_S=O C/C=C/CO[S@@:20](=[O:21])Cl.[Cl-:10]>>C/C=C/CO[S@@:20]([O-:21])(Cl)[Cl:10] 10=20;20,21=21
8298

---

[H:13]/[C:3](=[C:6](/[H:14])\[C:4]([H:15])([H:16])[O:5][S@@:7](=[O:8])[Cl:9])/[C:2]([H:10])([H:11])[H:12].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t2\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O C/C=C/[CH2:20][O:21][S@@](=O)Cl.[Cl-:10]>>C/C=C/[CH2:20][Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11]/[CH:10]=C/[CH2:20][O:21][S@@](=O)Cl.[Cl-]>>[CH3+:11].[CH2:20]1[CH:10]=C1.[O-:21][S@@](=O)Cl.[Cl-] 10,11=10,20;20,21=21
8298

---

[H:10009][C:10001]([H:10010])([C:10003]([H:10011])([H:10012])[Cl:10004])[O:10002][H:10013].[H:9][C:1]([H:10])([C:3]([H:11])([H:12])[Cl:4])[O:2][H:13].[O:5]=[S:6]([Cl:7])[Cl:8]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > π^*_S=O C(CCl)O.C(CCl)[OH:10].[O:21]=[S:20](Cl)Cl>>C(CCl)O.C(CCl)[OH+:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21
n_O > σ^*_O-C [CH2:21](CCl)[OH:20].C(CCl)[OH:10].O=S(Cl)Cl>>[CH2-:21]CCl.C(CCl)[OH+:10][OH:20].O=S(Cl)Cl 10=20;20,21=21
8303

---

[H:10009][C:10001]([H:10010])([C:10003]([H:10011])([H:10012])[Cl:10004])[O:10002][H:10013].[H:9][C:1]([H:10])([C:3]([H:11])([H:12])[Cl:4])[O:2][H:13].[O:5]=[S:6]([Cl:7])[Cl:8]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10013\t2')
n_O > π^*_S=O C(CCl)O.C(CCl)[OH:10].[O:21]=[S:20](Cl)Cl>>C(CCl)O.C(CCl)[OH+:10][S:20]([O-:21])(Cl)Cl 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]CCCl.C(CCl)[OH:10].O=S(Cl)Cl>>[H-:21].C(CCl)[OH+:10][O:20]CCCl.O=S(Cl)Cl 10=20;20,21=21
8303

---

[H:20][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:24])[H:23])[H:22])[H:21].[H:16][C:4]([H:17])([C:5]([H:18])([H:19])[Cl:6])[O@@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '14\tpi\t15\t2; 11\tpi\t12\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > π^*_C=C > π^*_C=C [CH:22]1=[CH:23]C=[N:10][CH:20]=[CH:21]1.C(CCl)[O@@H+]S([O-])(Cl)Cl>>[CH-:23]1[CH:22]=[CH:21][CH:20]=[N+:10]=C1.C(CCl)[O@@H+]S([O-])(Cl)Cl 10=20;20,21=21,22;22,23=23
8305

---

[H:20][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:24])[H:23])[H:22])[H:21].[H:16][C:4]([H:17])([C:5]([H:18])([H:19])[Cl:6])[O@@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '15\tpi\t14\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > π^*_C=C C1=CC=[N:10][CH:21]=[CH:20]1.C(CCl)[O@@H+]S([O-])(Cl)Cl>>[CH-:21]1[CH:20]2[N+:10]1=CC=C2.C(CCl)[O@@H+]S([O-])(Cl)Cl 10=20;20,21=21
8305

---

[H:20][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:24])[H:23])[H:22])[H:21].[H:16][C:4]([H:17])([C:5]([H:18])([H:19])[Cl:6])[O@@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '16\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21](CCl)[O@@H+]S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C([CH-:21][O@@H+]S([O-])(Cl)Cl)Cl 10=20;20,21=21
8305

---

[H:20][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:24])[H:23])[H:22])[H:21].[H:16][C:4]([H:17])([C:5]([H:18])([H:19])[Cl:6])[O@@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '20\tsigma\t11\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=CC=[N:10]C=C1.C(CCl)[O@@H+]S([O-])(Cl)Cl>>[H:20][N+:10]1=CC=[C-:21]C=C1.C(CCl)[O@@H+]S([O-])(Cl)Cl 10=20;20,21=21
8305

---

[H:20][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:24])[H:23])[H:22])[H:21].[H:16][C:4]([H:17])([C:5]([H:18])([H:19])[Cl:6])[O@@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('7\tp\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
n_S > σ^*_H-O [H:20][O@+:21](CCCl)[S:10]([O-])(Cl)Cl.C1=CC=NC=C1>>[H:20][S+:10]([O-])([O:21]CCCl)(Cl)Cl.C1=CC=NC=C1 10=20;20,21=21
8305

---

[H:20][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:24])[H:23])[H:22])[H:21].[H:16][C:4]([H:17])([C:5]([H:18])([H:19])[Cl:6])[O@@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tpi\t12\t2; 13\tsigma\t22\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][C:12]1=NC=C[CH:10]=[CH:11]1.[H:20][O@+:21](CCCl)S([O-])(Cl)Cl>>[H+:13].[H:20][CH:10]1C=CN=[C:12]=[CH:11]1.C(CCl)[O:21]S([O-])(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
8305

---

[H:20][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:24])[H:23])[H:22])[H:21].[H:16][C:4]([H:17])([C:5]([H:18])([H:19])[Cl:6])[O@@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('23\tsigma\t14\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CC=CC=N1.[H:20][O@+:21](CCCl)S([O-])(Cl)Cl>>[H:10][H:20].C1=CC=N[C+:11]=C1.C(CCl)[O:21]S([O-])(Cl)Cl 10,11=10,20;20,21=21
8305

---

[H:9][C:4]([H:10])([C:5]([H:11])([H:12])[Cl:6])[O:7][S:1]([O-:2])([Cl:8])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl C(CCl)O[S:20]([O-:10])(Cl)[Cl:21]>>C(CCl)O[S:20](=[O:10])Cl.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_S-Cl [H:10][CH:11](CO[S:20]([O-])(Cl)[Cl:21])Cl>>[H:10][S:20]([O-])(OC[CH+:11]Cl)Cl.[Cl-:21] 10,11=10,20;20,21=21
8308

---

[H:11][C:4]([H:12])([C:2]([H:9])([H:10])[Cl:8])[O:5][S@:3](=[O:6])[Cl:7].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t4\t2')
n_Cl > σ^*_C-O [CH2:20](CCl)[O:21][S@](=O)Cl.[Cl-:10]>>[CH2:20](CCl)[Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-C [CH2:21]([CH2:20]Cl)O[S@](=O)Cl.[Cl-:10]>>[CH2-:21]O[S@](=O)Cl.[CH2:20](Cl)[Cl:10] 10=20;20,21=21
8311

---

[H:11][C:4]([H:12])([C:2]([H:9])([H:10])[Cl:8])[O:5][S@:3](=[O:6])[Cl:7].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t2\t2')
n_Cl > σ^*_C-O [CH2:20](CCl)[O:21][S@](=O)Cl.[Cl-:10]>>[CH2:20](CCl)[Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_Cl-C C([CH2:21][Cl:20])O[S@](=O)Cl.[Cl-:10]>>[CH2-:21]CO[S@](=O)Cl.[Cl:20][Cl:10] 10=20;20,21=21
8311

---

[H:11][C:4]([H:12])([C:2]([H:9])([H:10])[Cl:8])[O:5][S@:3](=[O:6])[Cl:7].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t6\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O [CH2:20](CCl)[O:21][S@](=O)Cl.[Cl-:10]>>[CH2:20](CCl)[Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
π_S=O > σ^*_C-O [CH2:20](CCl)[O:21][S@:10](=[O:11])Cl.[Cl-]>>[CH2:20](CCl)[S@@:10]([O-:21])([O+:11])Cl.[Cl-] 10,11=10,20;20,21=21
8311

---

[H:11][C:4]([H:12])([C:2]([H:9])([H:10])[Cl:8])[O:5][S@:3](=[O:6])[Cl:7].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t7\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O [CH2:20](CCl)[O:21][S@](=O)Cl.[Cl-:10]>>[CH2:20](CCl)[Cl:10].[O-:21][S@](=O)Cl 10=20;20,21=21
σ_S-Cl > σ^*_C-O [CH2:20](CCl)[O:21][S@:10](=O)[Cl:11].[Cl-]>>[CH2:20](CCl)[S@@:10](=O)[O-:21].[Cl-].[Cl+:11] 10,11=10,20;20,21=21
8311

---

[H:11][C:4]([H:12])([C:2]([H:9])([H:10])[Cl:8])[O:5][S@@:3](=[O:6])[Cl:7].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tsigma\t2\t2')
n_Cl > σ^*_C-O [CH2:20](CCl)[O:21][S@@](=O)Cl.[Cl-:10]>>[CH2:20](CCl)[Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_H-C [H:20][CH:21](CO[S@@](=O)Cl)Cl.[Cl-:10]>>[H:20][Cl:10].C([CH-:21]Cl)O[S@@](=O)Cl 10=20;20,21=21
8313

---

[H:11][C:4]([H:12])([C:2]([H:9])([H:10])[Cl:8])[O:5][S@@:3](=[O:6])[Cl:7].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O [CH2:20](CCl)[O:21][S@@](=O)Cl.[Cl-:10]>>[CH2:20](CCl)[Cl:10].[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-O [CH2:20](C[Cl:10])[O:21][S@@](=O)Cl.[Cl-]>>[CH2:20]1C[Cl+:10]1.[O-:21][S@@](=O)Cl.[Cl-] 10=20;20,21=21
8313

---

[H:20][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:24])[H:23])[H:22])[H:21].[H:16][C:4]([H:17])([C:5]([H:18])([H:19])[Cl:6])[O@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t7\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_Cl-S > σ^*_H-O [H:20][O@@+:21](CCCl)[S:11]([O-])([Cl:10])Cl.C1=CC=NC=C1>>[H:20][Cl:10].C1=CC=NC=C1.C(CCl)[O:21][S+:11]([O-])Cl 10,11=10,20;20,21=21
8315

---

[H:20][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:24])[H:23])[H:22])[H:21].[H:16][C:4]([H:17])([C:5]([H:18])([H:19])[Cl:6])[O@+:1]([H:2])[S:7]([O-:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('20\tsigma\t11\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CCl)[O:21]S([O-])(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CC=NC=C1.[H:20][O@@+:21](CCCl)S([O-])(Cl)Cl>>[H:10][H:20].C1=CN=CC=[C+:11]1.C(CCl)[O:21]S([O-])(Cl)Cl 10,11=10,20;20,21=21
8315

---

[H:22][c:6]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:2]([H:19])([H:20])[H:21])[H:25])[H:24])[S:11](=[O:12])(=[O:13])[O:5][C@:4]([H:14])([C:15]([H:26])([H:27])[H:28])[C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O:18][H:33])[H:23].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_Cl > σ^*_C-O Cc1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Cl-:10]>>Cc1ccc(cc1)S(=O)(=O)[O-:21].C[C@@H:20](CCO)[Cl:10] 10=20;20,21=21
n_Cl > σ^*_C:C Cc1ccc([cH:20][cH:21]1)S(=O)(=O)O[C@H](C)CCO.[Cl-:10]>>Cc1[cH-:21][cH:20](c(cc1)S(=O)(=O)O[C@H](C)CCO)[Cl:10] 10=20;20,21=21
8318

---

[H:22][c:6]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:2]([H:19])([H:20])[H:21])[H:25])[H:24])[S:11](=[O:12])(=[O:13])[O:5][C@:4]([H:14])([C:15]([H:26])([H:27])[H:28])[C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O:18][H:33])[H:23].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '29\tsigma\t16\t2; 4\tsigma\t15\t2')
n_Cl > σ^*_C-O Cc1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Cl-:10]>>Cc1ccc(cc1)S(=O)(=O)[O-:21].C[C@@H:20](CCO)[Cl:10] 10=20;20,21=21
n_Cl > σ^*_H-C > σ^*_C-C [H:20][CH:21](CO)[C@@H:22]([CH3:23])OS(=O)(=O)c1ccc(cc1)C.[Cl-:10]>>[H:20][Cl:10].[CH3-:23].Cc1ccc(cc1)S(=O)(=O)O[C@@H:22]=[CH:21]CO 10=20;20,21=21,22;22,23=23
8318

---

[H:22][c:6]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:2]([H:19])([H:20])[H:21])[H:25])[H:24])[S:11](=[O:12])(=[O:13])[O:5][C@:4]([H:14])([C:15]([H:26])([H:27])[H:28])[C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O:18][H:33])[H:23].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '14\tsigma\t4\t2; 16\tsigma\t17\t2')
n_Cl > σ^*_C-O Cc1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Cl-:10]>>Cc1ccc(cc1)S(=O)(=O)[O-:21].C[C@@H:20](CCO)[Cl:10] 10=20;20,21=21
n_Cl > σ^*_H-C > σ^*_C-C [H:20][C@@:21](C)([CH2:22][CH2:23]O)OS(=O)(=O)c1ccc(cc1)C.[Cl-:10]>>[H:20][Cl:10].Cc1ccc(cc1)S(=O)(=O)O[C@@:21](=[CH2:22])C.[CH2-:23]O 10=20;20,21=21,22;22,23=23
8318

---

[H:22][c:6]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:2]([H:19])([H:20])[H:21])[H:25])[H:24])[S:11](=[O:12])(=[O:13])[O:5][C@:4]([H:14])([C:15]([H:26])([H:27])[H:28])[C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O:18][H:33])[H:23].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsigma\t7\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O Cc1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Cl-:10]>>Cc1ccc(cc1)S(=O)(=O)[O-:21].C[C@@H:20](CCO)[Cl:10] 10=20;20,21=21
σ_C:C > σ^*_C-O Cc1c[cH:11][c:10](cc1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Cl-]>>Cc1cc[c:10]([cH+:11]c1)([C@@H:20](C)CCO)S(=O)(=O)[O-:21].[Cl-] 10,11=10,20;20,21=21
8318

---

[H:22][c:6]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:2]([H:19])([H:20])[H:21])[H:25])[H:24])[S:11](=[O:12])(=[O:13])[O:5][C@:4]([H:14])([C:15]([H:26])([H:27])[H:28])[C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O:18][H:33])[H:23].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('12\tsp2\tNone\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O Cc1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Cl-:10]>>Cc1ccc(cc1)S(=O)(=O)[O-:21].C[C@@H:20](CCO)[Cl:10] 10=20;20,21=21
n_O > σ^*_C-O Cc1ccc(cc1)S(=[O:10])(=O)[O:21][C@H:20](C)CCO.[Cl-]>>Cc1ccc(cc1)S(=O)(=[O+:10][C@@H:20](C)CCO)[O-:21].[Cl-] 10=20;20,21=21
8318

---

[H:10022][c:10006]1[c:10007]([c:10008]([c:10009]([c:10010]([c:10003]1[C:10002]([H:10019])([H:10020])[H:10021])[H:10025])[H:10024])[S:10011](=[O:10012])(=[O:10013])[O:10005][C@:10004]([H:10014])([C:10015]([H:10026])([H:10027])[H:10028])[C:10016]([H:10029])([H:10030])[C:10017]([H:10031])([H:10032])[O:10018][H:10033])[H:10023].[H:22][c:6]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:2]([H:19])([H:20])[H:21])[H:25])[H:24])[S:11](=[O:12])(=[O:13])[O:5][C@:4]([H:14])([C:15]([H:26])([H:27])[H:28])[C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[O:18][H:33])[H:23].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10015\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.Cc1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Cl-:10]>>Cc1ccc(cc1)S(=O)(=O)[O-:21].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.C[C@@H:20](CCO)[Cl:10] 10=20;20,21=21
σ_C-C > σ^*_C-O Cc1ccc(cc1)S(=O)(=O)O[C@H:10]([CH3:11])CCO.Cc1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CCO.[Cl-]>>[CH3+:11].Cc1ccc(cc1)S(=O)(=O)[O-:21].Cc1ccc(cc1)S(=O)(=O)O[C@H:10](CCO)[C@@H:20](C)CCO.[Cl-] 10,11=10,20;20,21=21
8319

---

[H:12][C:1]([H:13])([H:14])[C@@:3]([H:4])([C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O:2][H:19])[Cl:9].[O:5]=[S:6]([Cl:10])[Cl:11]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '8\tsigma\t17\t2')
n_O > π^*_S=O C[C@@H](CC[OH:10])Cl.[O:21]=[S:20](Cl)Cl>>C[C@@H](CC[OH+:10][S:20]([O-:21])(Cl)Cl)Cl 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C[C@H](C)Cl)[OH:10].O=S(Cl)Cl>>[H-:21].C[C@@H](C[CH:20]=[OH+:10])Cl.O=S(Cl)Cl 10=20;20,21=21
8320

---

[H:12][C:1]([H:13])([H:14])[C@@:3]([H:4])([C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O:2][H:19])[Cl:9].[O:5]=[S:6]([Cl:10])[Cl:11]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('7\tsigma\t3\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C[C@@H](CC[OH:10])Cl.[O:21]=[S:20](Cl)Cl>>C[C@@H](CC[OH+:10][S:20]([O-:21])(Cl)Cl)Cl 10=20;20,21=21
σ_C-C > π^*_S=O C[C@@H:11]([CH2:10]CO)Cl.[O:21]=[S:20](Cl)Cl>>C[C@H+:11]Cl.C([CH2:10][S:20]([O-:21])(Cl)Cl)O 10,11=10,20;20,21=21
8320

---

[H:12][C:1]([H:13])([H:14])[C@@:3]([H:4])([C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O:2][H:19])[Cl:9].[O:5]=[S:6]([Cl:10])[Cl:11]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('8\tsigma\t17\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C[C@@H](CC[OH:10])Cl.[O:21]=[S:20](Cl)Cl>>C[C@@H](CC[OH+:10][S:20]([O-:21])(Cl)Cl)Cl 10=20;20,21=21
σ_C-H > π^*_S=O [H:11][CH:10](C[C@H](C)Cl)O.[O:21]=[S:20](Cl)Cl>>[H+:11].C[C@@H](C[CH:10](O)[S:20]([O-:21])(Cl)Cl)Cl 10,11=10,20;20,21=21
8320

---

[H:12][C:1]([H:13])([H:14])[C@@:3]([H:4])([C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O:2][H:19])[Cl:9].[O:5]=[S:6]([Cl:10])[Cl:11]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsigma\t19\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C[C@@H](CC[OH:10])Cl.[O:21]=[S:20](Cl)Cl>>C[C@@H](CC[OH+:10][S:20]([O-:21])(Cl)Cl)Cl 10=20;20,21=21
σ_O-H > π^*_S=O [H:11][O:10]CC[C@H](C)Cl.[O:21]=[S:20](Cl)Cl>>[H+:11].C[C@@H](CC[O:10][S:20]([O-:21])(Cl)Cl)Cl 10,11=10,20;20,21=21
8320

---

[H:26][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:30])[H:29])[H:28])[H:27].[H:23][C:8]([H:24])([H:25])[C@@:6]([H:7])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@@+:1]([H:2])[S:10]([O-:11])([Cl:12])[Cl:13])[Cl:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '15\tsigma\t16\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@H](C)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]S([O-])(Cl)Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C C[C@@H](CC[O@@H+]S([O-])(Cl)Cl)Cl.C1=[CH:20][CH:21]=[N:10]C=C1>>C[C@@H](CC[O@@H+]S([O-])(Cl)Cl)Cl.[CH-:21]=[N+:10]1C=CC=[CH:20]1 10=20;20,21=21
8323

---

[H:26][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:30])[H:29])[H:28])[H:27].[H:23][C:8]([H:24])([H:25])[C@@:6]([H:7])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@@+:1]([H:2])[S:10]([O-:11])([Cl:12])[Cl:13])[Cl:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '17\tsigma\t29\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@H](C)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]S([O-])(Cl)Cl)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=CC=CC=[N:10]1.C[C@@H](CC[O@@H+]S([O-])(Cl)Cl)Cl>>[H-:21].C[C@@H](CC[O@@H+]S([O-])(Cl)Cl)Cl.C1=CC=[N+:10]=[C:20]=C1 10=20;20,21=21
8323

---

[H:26][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:30])[H:29])[H:28])[H:27].[H:23][C:8]([H:24])([H:25])[C@@:6]([H:7])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@@+:1]([H:2])[S:10]([O-:11])([Cl:12])[Cl:13])[Cl:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '26\tsigma\t14\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@H](C)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]S([O-])(Cl)Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=CC=[N:10]C=C1.C[C@@H](CC[O@@H+]S([O-])(Cl)Cl)Cl>>[H:20][N+:10]1=CC=[C-:21]C=C1.C[C@@H](CC[O@@H+]S([O-])(Cl)Cl)Cl 10=20;20,21=21
8323

---

[H:26][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:30])[H:29])[H:28])[H:27].[H:23][C:8]([H:24])([H:25])[C@@:6]([H:7])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@@+:1]([H:2])[S:10]([O-:11])([Cl:12])[Cl:13])[Cl:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@H](C)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]S([O-])(Cl)Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@:11](C)(CC[O@@+:21]([H:20])S([O-])(Cl)Cl)Cl.C1=CC=NC=C1>>[H:10][H:20].C[C@@+:11](CC[O:21]S([O-])(Cl)Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
8323

---

[H:26][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:30])[H:29])[H:28])[H:27].[H:23][C:8]([H:24])([H:25])[C@@:6]([H:7])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@@+:1]([H:2])[S:10]([O-:11])([Cl:12])[Cl:13])[Cl:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('12\tsigma\t10\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@H](C)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]S([O-])(Cl)Cl)Cl 10=20;20,21=21
σ_Cl-S > σ^*_H-O [H:20][O@+:21](CC[C@H](C)Cl)[S:11]([O-])([Cl:10])Cl.C1=CC=NC=C1>>[H:20][Cl:10].C[C@@H](CC[O:21][S+:11]([O-])Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
8323

---

[H:26][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:30])[H:29])[H:28])[H:27].[H:23][C:8]([H:24])([H:25])[C@@:6]([H:7])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@@+:1]([H:2])[S:10]([O-:11])([Cl:12])[Cl:13])[Cl:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('17\tsigma\t3\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@H](C)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]S([O-])(Cl)Cl)Cl 10=20;20,21=21
σ_C-N > σ^*_H-O [H:20][O@+:21](CC[C@H](C)Cl)S([O-])(Cl)Cl.C1=CC=[N:11][CH:10]=C1>>[H:20][CH:10]=CC=CC=[N+:11].C[C@@H](CC[O:21]S([O-])(Cl)Cl)Cl 10,11=10,20;20,21=21
8323

---

[H:12][C:4]([H:13])([H:14])[C@@:5]([H:6])([C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O:9][S:1]([O-:2])([Cl:10])[Cl:3])[Cl:11]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_S-Cl C[C@@H](CCO[S:20]([O-:10])(Cl)[Cl:21])Cl>>C[C@@H](CCO[S:20](=[O:10])Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C@@H:20](CCOS([O-:10])(Cl)Cl)Cl>>[CH3-:21].C1COS([O:10][C@H:20]1Cl)(Cl)Cl 10=20;20,21=21
8326

---

[H:12][C:4]([H:13])([H:14])[C@@:5]([H:6])([C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O:9][S:1]([O-:2])([Cl:10])[Cl:3])[Cl:11]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > σ^*_S-Cl C[C@@H](CCO[S:20]([O-:10])(Cl)[Cl:21])Cl>>C[C@@H](CCO[S:20](=[O:10])Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21](C)(CCOS([O-:10])(Cl)Cl)Cl>>[H:20][O:10]S(OCC[C@-:21](C)Cl)(Cl)Cl 10=20;20,21=21
8326

---

[H:12][C:4]([H:13])([H:14])[C@@:5]([H:6])([C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O:9][S:1]([O-:2])([Cl:10])[Cl:3])[Cl:11]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t17\t2')
n_O > σ^*_S-Cl C[C@@H](CCO[S:20]([O-:10])(Cl)[Cl:21])Cl>>C[C@@H](CCO[S:20](=[O:10])Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C[C@H](C)Cl)OS([O-:10])(Cl)Cl>>[H-:21].C[C@@H](C[CH:20]1OS([O:10]1)(Cl)Cl)Cl 10=20;20,21=21
8326

---

[H:12][C:4]([H:13])([H:14])[C@@:5]([H:6])([C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O:9][S:1]([O-:2])([Cl:10])[Cl:3])[Cl:11]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-Cl C[C@@H](CCO[S:20]([O-:10])(Cl)[Cl:21])Cl>>C[C@@H](CCO[S:20](=[O:10])Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_S-Cl C[C@@H](CC[O:10][S:20]([O-])(Cl)[Cl:21])Cl>>C[C@@H](CC[O+:10]=[S:20]([O-])Cl)Cl.[Cl-:21] 10=20;20,21=21
8326

---

[H:12][C:2]([H:13])([H:14])[C@@:3]([H:6])([C:7]([H:15])([H:16])[C:4]([H:17])([H:18])[O:5][S@:8](=[O:9])[Cl:10])[Cl:11].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t12\t2')
n_Cl > σ^*_C-O C[C@@H](C[CH2:20][O:21][S@](=O)Cl)Cl.[Cl-:10]>>C[C@@H](C[CH2:20][Cl:10])Cl.[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-H [H:21][CH2:20][C@@H](CCO[S@](=O)Cl)Cl.[Cl-:10]>>[H-:21].C(CO[S@](=O)Cl)[C@H]([CH2:20][Cl:10])Cl 10=20;20,21=21
8329

---

[H:12][C:2]([H:13])([H:14])[C@@:3]([H:6])([C:7]([H:15])([H:16])[C:4]([H:17])([H:18])[O:5][S@:8](=[O:9])[Cl:10])[Cl:11].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tpi\t9\t2')
n_Cl > σ^*_C-O C[C@@H](C[CH2:20][O:21][S@](=O)Cl)Cl.[Cl-:10]>>C[C@@H](C[CH2:20][Cl:10])Cl.[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > π^*_S=O C[C@@H](CCO[S@:20](=[O:21])Cl)Cl.[Cl-:10]>>C[C@@H](CCO[S@:20]([O-:21])(Cl)[Cl:10])Cl 10=20;20,21=21
8329

---

[H:12][C:2]([H:13])([H:14])[C@@:3]([H:6])([C:7]([H:15])([H:16])[C:4]([H:17])([H:18])[O:5][S@:8](=[O:9])[Cl:10])[Cl:11].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O C[C@@H](C[CH2:20][O:21][S@](=O)Cl)Cl.[Cl-:10]>>C[C@@H](C[CH2:20][Cl:10])Cl.[O-:21][S@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-O C[C@@H](C[CH2:20][O:21][S@](=O)[Cl:10])Cl.[Cl-]>>C[C@@H](C[CH2:20][Cl+:10][S@@](=O)[O-:21])Cl.[Cl-] 10=20;20,21=21
8329

---

[H:12][C:2]([H:13])([H:14])[C@@:3]([H:6])([C:7]([H:15])([H:16])[C:4]([H:17])([H:18])[O:5][S@@:8](=[O:9])[Cl:10])[Cl:11].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t12\t2')
n_Cl > σ^*_C-O C[C@@H](C[CH2:20][O:21][S@@](=O)Cl)Cl.[Cl-:10]>>C[C@@H](C[CH2:20][Cl:10])Cl.[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-H [H:21][CH2:20][C@@H](CCO[S@@](=O)Cl)Cl.[Cl-:10]>>[H-:21].C(CO[S@@](=O)Cl)[C@H]([CH2:20][Cl:10])Cl 10=20;20,21=21
8331

---

[H:12][C:2]([H:13])([H:14])[C@@:3]([H:6])([C:7]([H:15])([H:16])[C:4]([H:17])([H:18])[O:5][S@@:8](=[O:9])[Cl:10])[Cl:11].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t17\t2')
n_Cl > σ^*_C-O C[C@@H](C[CH2:20][O:21][S@@](=O)Cl)Cl.[Cl-:10]>>C[C@@H](C[CH2:20][Cl:10])Cl.[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > σ^*_C-H [H:21][CH:20](C[C@H](C)Cl)O[S@@](=O)Cl.[Cl-:10]>>[H-:21].C[C@@H](C[CH:20](O[S@@](=O)Cl)[Cl:10])Cl 10=20;20,21=21
8331

---

[H:12][C:2]([H:13])([H:14])[C@@:3]([H:6])([C:7]([H:15])([H:16])[C:4]([H:17])([H:18])[O:5][S@@:8](=[O:9])[Cl:10])[Cl:11].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tpi\t9\t2')
n_Cl > σ^*_C-O C[C@@H](C[CH2:20][O:21][S@@](=O)Cl)Cl.[Cl-:10]>>C[C@@H](C[CH2:20][Cl:10])Cl.[O-:21][S@@](=O)Cl 10=20;20,21=21
n_Cl > π^*_S=O C[C@@H](CCO[S@@:20](=[O:21])Cl)Cl.[Cl-:10]>>C[C@@H](CCO[S@@:20]([O-:21])(Cl)[Cl:10])Cl 10=20;20,21=21
8331

---

[H:12][C:2]([H:13])([H:14])[C@@:3]([H:6])([C:7]([H:15])([H:16])[C:4]([H:17])([H:18])[O:5][S@@:8](=[O:9])[Cl:10])[Cl:11].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t3\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O C[C@@H](C[CH2:20][O:21][S@@](=O)Cl)Cl.[Cl-:10]>>C[C@@H](C[CH2:20][Cl:10])Cl.[O-:21][S@@](=O)Cl 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][C@:11](C)(C[CH2:20][O:21][S@@](=O)Cl)Cl.[Cl-]>>[H:10][CH2:20]C[C@+:11](C)Cl.[O-:21][S@@](=O)Cl.[Cl-] 10,11=10,20;20,21=21
8331

---

[H:26][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:30])[H:29])[H:28])[H:27].[H:23][C:8]([H:24])([H:25])[C@@:6]([H:7])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@+:1]([H:2])[S:10]([O-:11])([Cl:12])[Cl:13])[Cl:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '8\tsigma\t23\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@H](C)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]S([O-])(Cl)Cl)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20][C@@H](CC[O@H+]S([O-])(Cl)Cl)Cl.C1=CC=[N:10]C=C1>>[H-:21].C1=CC=[N+:10](C=C1)[CH2:20][C@@H](CC[O@H+]S([O-])(Cl)Cl)Cl 10=20;20,21=21
8333

---

[H:26][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:30])[H:29])[H:28])[H:27].[H:23][C:8]([H:24])([H:25])[C@@:6]([H:7])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@+:1]([H:2])[S:10]([O-:11])([Cl:12])[Cl:13])[Cl:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@H](C)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]S([O-])(Cl)Cl)Cl 10=20;20,21=21
n_N > σ^*_S-O C[C@@H](CC[O@H+:21][S:20]([O-])(Cl)Cl)Cl.C1=CC=[N:10]C=C1>>C[C@@H](CC[OH:21])Cl.C1=CC=[N+:10](C=C1)[S:20]([O-])(Cl)Cl 10=20;20,21=21
8333

---

[H:26][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:30])[H:29])[H:28])[H:27].[H:23][C:8]([H:24])([H:25])[C@@:6]([H:7])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@+:1]([H:2])[S:10]([O-:11])([Cl:12])[Cl:13])[Cl:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '18\tpi\t17\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@H](C)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]S([O-])(Cl)Cl)Cl 10=20;20,21=21
n_N > π^*_C=C C[C@@H](CC[O@H+]S([O-])(Cl)Cl)Cl.C1=CC=[N:10][CH:21]=[CH:20]1>>C[C@@H](CC[O@H+]S([O-])(Cl)Cl)Cl.[CH-:21]1[CH:20]2[N+:10]1=CC=C2 10=20;20,21=21
8333

---

[H:26][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:30])[H:29])[H:28])[H:27].[H:23][C:8]([H:24])([H:25])[C@@:6]([H:7])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@+:1]([H:2])[S:10]([O-:11])([Cl:12])[Cl:13])[Cl:9]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('15\tpi\t14\t2; 18\tsigma\t30\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@H](C)Cl)S([O-])(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H](CC[O:21]S([O-])(Cl)Cl)Cl 10=20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][C:12]1=CN=C[CH:10]=[CH:11]1.[H:20][O@@+:21](CC[C@H](C)Cl)S([O-])(Cl)Cl>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CN=C1.C[C@@H](CC[O:21]S([O-])(Cl)Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
8333

---

[H:22][C:1]([H:23])([H:24])[C:3]([H:25])([H:26])[C@:4]([H:7])([C:8]([H:27])([H:28])[H:29])[O:2][H:30].[C:9]([F:10])([F:11])([F:12])[S:13](=[O:14])(=[O:15])[O:16][S:6](=[O:17])(=[O:5])[C:18]([F:19])([F:20])[F:21]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsigma\t4\t2', '6\tpi\t5\t2')
n_O > π^*_S=O CC[C@H](C)[OH:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>CC[C@H](C)[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_O-C > π^*_S=O CC[C@H:11](C)[OH:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>CC[C@@H+:11]C.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(C(F)(F)F)([OH:10])[O-:21] 10,11=10,20;20,21=21
8336

---

[H:22][C:1]([H:23])([H:24])[C:3]([H:25])([H:26])[C@:4]([H:7])([C:8]([H:27])([H:28])[H:29])[O:2][H:30].[C:9]([F:10])([F:11])([F:12])[S:13](=[O:14])(=[O:15])[O:16][S:6](=[O:17])(=[O:5])[C:18]([F:19])([F:20])[F:21]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('10\tsigma\t9\t2', '6\tpi\t5\t2')
n_O > π^*_S=O CC[C@H](C)[OH:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>CC[C@H](C)[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_F-C > π^*_S=O CC[C@H](C)O.[C:11]([F:10])(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>CC[C@H](C)O.[C+:11](F)(F)S(=O)(=O)O[S:20](=O)(C(F)(F)F)([O-:21])[F:10] 10,11=10,20;20,21=21
8336

---

[H:37][C:24]1=[C:25]([C:26](=[N:3][C:27](=[C:28]1[H:41])[H:40])[H:39])[H:38].[H:34][C:8]([H:35])([H:36])[C:7]([H:32])([H:33])[C@:4]([H:5])([C:6]([H:29])([H:30])[H:31])[O@@+:1]([H:2])[S:9](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:15])[O:16][S:17](=[O:18])(=[O:19])[C:20]([F:21])([F:22])[F:23]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '9\tsigma\t16\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_S-O CC[C@H](C)[O@@H+][S:20](=O)(C(F)(F)F)([O-])[O:21]S(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>CC[C@H](C)[O@@H+][S:20](=O)(C(F)(F)F)([N+:10]1=CC=CC=C1)[O-].C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
8339

---

[H:37][C:24]1=[C:25]([C:26](=[N:3][C:27](=[C:28]1[H:41])[H:40])[H:39])[H:38].[H:34][C:8]([H:35])([H:36])[C:7]([H:32])([H:33])[C@:4]([H:5])([C:6]([H:29])([H:30])[H:31])[O@@+:1]([H:2])[S:9](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:15])[O:16][S:17](=[O:18])(=[O:19])[C:20]([F:21])([F:22])[F:23]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '2\tsigma\t1\t2; 9\tsigma\t16\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-O > σ^*_S-O [H:20][O@+:21]([C@@H](C)CC)[S:22](=O)(C(F)(F)F)([O-])[O:23]S(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O+:21]=[S:22](=O)(C(F)(F)F)[O-].C(F)(F)(F)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
8339

---

[H:37][C:24]1=[C:25]([C:26](=[N:3][C:27](=[C:28]1[H:41])[H:40])[H:39])[H:38].[H:34][C:8]([H:35])([H:36])[C:7]([H:32])([H:33])[C@:4]([H:5])([C:6]([H:29])([H:30])[H:31])[O@@+:1]([H:2])[S:9](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:15])[O:16][S:17](=[O:18])(=[O:19])[C:20]([F:21])([F:22])[F:23]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '25\tpi\t24\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_C=C CC[C@H](C)[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[CH:21]1=[CH:20]C=[N:10]C=C1>>CC[C@H](C)[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[CH-:21]1C=C[N+:10]2=C[CH:20]21 10=20;20,21=21
8339

---

[H:37][C:24]1=[C:25]([C:26](=[N:3][C:27](=[C:28]1[H:41])[H:40])[H:39])[H:38].[H:34][C:8]([H:35])([H:36])[C:7]([H:32])([H:33])[C@:4]([H:5])([C:6]([H:29])([H:30])[H:31])[O@@+:1]([H:2])[S:9](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:15])[O:16][S:17](=[O:18])(=[O:19])[C:20]([F:21])([F:22])[F:23]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '41\tsigma\t28\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=C[N:10]=CC=C1.CC[C@H](C)[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F>>[H:20][N+:10]1=CC=C[C-:21]=C1.CC[C@H](C)[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8339

---

[H:22][C:4]([H:23])([H:24])[C:5]([H:25])([H:26])[C@:6]([H:7])([C:8]([H:27])([H:28])[H:29])[O:9][S:1](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:2])[O:3][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > σ^*_S-O CC[C@H](C)O[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>CC[C@H](C)O[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:21][C@H:20](C)OS(=O)(C(F)(F)F)([O-:10])OS(=O)(=O)C(F)(F)F>>C[CH2-:21].C[C@H:20]1OS(=O)([O:10]1)(C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8342

---

[H:22][C:4]([H:23])([H:24])[C:5]([H:25])([H:26])[C@:6]([H:7])([C:8]([H:27])([H:28])[H:29])[O:9][S:1](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:2])[O:3][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t9\t2')
n_O > σ^*_S-O CC[C@H](C)O[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>CC[C@H](C)O[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_S-O CC[C@H](C)[O:21][S:20](=O)(C(F)(F)F)([O-:10])OS(=O)(=O)C(F)(F)F>>CC[C@H](C)[O-:21].C(F)(F)(F)[S:20](=O)(=[O:10])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8342

---

[H:22][C:4]([H:23])([H:24])[C:5]([H:25])([H:26])[C@:6]([H:7])([C:8]([H:27])([H:28])[H:29])[O:9][S:1](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:2])[O:3][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t22\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O CC[C@H](C)O[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>CC[C@H](C)O[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_S-O [H:11][CH2:10]C[C@H](C)O[S:20](=O)(C(F)(F)F)([O-])[O:21]S(=O)(=O)C(F)(F)F>>[H+:11].C[C@H]1C[CH2:10][S:20](=O)(O1)(C(F)(F)F)[O-].C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
8342

---

[H:10022][C:10004]([H:10023])([H:10024])[C:10005]([H:10025])([H:10026])[C@:10006]([H:10007])([C:10008]([H:10027])([H:10028])[H:10029])[O:10009][S:10001](=[O:10010])([C:10011]([F:10012])([F:10013])[F:10014])([O-:10002])[O:10003][S:10015](=[O:10016])(=[O:10017])[C:10018]([F:10019])([F:10020])[F:10021].[H:22][C:4]([H:23])([H:24])[C:5]([H:25])([H:26])[C@:6]([H:7])([C:8]([H:27])([H:28])[H:29])[O:9][S:1](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:2])[O:3][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10009\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O CC[C@H](C)OS(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.CC[C@H](C)O[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>CC[C@H](C)O[S:20](=O)(=[O:10])C(F)(F)F.CC[C@H](C)OS(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_S-O > σ^*_S-O CC[C@H](C)[O:11][S:10](=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.CC[C@H](C)O[S:20](=O)(C(F)(F)F)([O-])[O:21]S(=O)(=O)C(F)(F)F>>CC[C@H](C)[O+:11].CC[C@H](C)O[S:20](=O)(C(F)(F)F)([O-])[S:10](=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
8344

---

[H:37][C:24]1=[C:25]([C:26](=[N:3][C:27](=[C:28]1[H:41])[H:40])[H:39])[H:38].[H:34][C:8]([H:35])([H:36])[C:7]([H:32])([H:33])[C@:4]([H:5])([C:6]([H:29])([H:30])[H:31])[O@+:1]([H:2])[S:9](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:15])[O:16][S:17](=[O:18])(=[O:19])[C:20]([F:21])([F:22])[F:23]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '5\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C [H:20][C@:21](C)(CC)[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@-:21](C)[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8345

---

[H:37][C:24]1=[C:25]([C:26](=[N:3][C:27](=[C:28]1[H:41])[H:40])[H:39])[H:38].[H:34][C:8]([H:35])([H:36])[C:7]([H:32])([H:33])[C@:4]([H:5])([C:6]([H:29])([H:30])[H:31])[O@+:1]([H:2])[S:9](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:15])[O:16][S:17](=[O:18])(=[O:19])[C:20]([F:21])([F:22])[F:23]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '2\tsigma\t1\t2; 9\tsigma\t15\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-O > σ^*_S-O [H:20][O@@+:21]([C@@H](C)CC)[S:22](=O)(C(F)(F)F)([O-:23])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O+:21]=[S:22](=O)(C(F)(F)F)OS(=O)(=O)C(F)(F)F.[O-2:23] 10=20;20,21=21,22;22,23=23
8345

---

[H:37][C:24]1=[C:25]([C:26](=[N:3][C:27](=[C:28]1[H:41])[H:40])[H:39])[H:38].[H:34][C:8]([H:35])([H:36])[C:7]([H:32])([H:33])[C@:4]([H:5])([C:6]([H:29])([H:30])[H:31])[O@+:1]([H:2])[S:9](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:15])[O:16][S:17](=[O:18])(=[O:19])[C:20]([F:21])([F:22])[F:23]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '9\tsigma\t16\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_S-O CC[C@H](C)[O@H+][S:20](=O)(C(F)(F)F)([O-])[O:21]S(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>CC[C@H](C)[O@H+][S:20](=O)(C(F)(F)F)([N+:10]1=CC=CC=C1)[O-].C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
8345

---

[H:37][C:24]1=[C:25]([C:26](=[N:3][C:27](=[C:28]1[H:41])[H:40])[H:39])[H:38].[H:34][C:8]([H:35])([H:36])[C:7]([H:32])([H:33])[C@:4]([H:5])([C:6]([H:29])([H:30])[H:31])[O@+:1]([H:2])[S:9](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:15])[O:16][S:17](=[O:18])(=[O:19])[C:20]([F:21])([F:22])[F:23]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '12\tsigma\t11\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_F-C CC[C@H](C)[O@H+]S(=O)([C:21]([F:20])(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>CC[C@H](C)[O@H+]S(=O)([C-:21](F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N+:10](C=C1)[F:20] 10=20;20,21=21
8345

---

[H:37][C:24]1=[C:25]([C:26](=[N:3][C:27](=[C:28]1[H:41])[H:40])[H:39])[H:38].[H:34][C:8]([H:35])([H:36])[C:7]([H:32])([H:33])[C@:4]([H:5])([C:6]([H:29])([H:30])[H:31])[O@+:1]([H:2])[S:9](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:15])[O:16][S:17](=[O:18])(=[O:19])[C:20]([F:21])([F:22])[F:23]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('12\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_F > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(C([F:10])(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H:20][F+:10]C(F)(F)S(=O)([O-])([O:21][C@@H](C)CC)OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1 10=20;20,21=21
8345

---

[H:37][C:24]1=[C:25]([C:26](=[N:3][C:27](=[C:28]1[H:41])[H:40])[H:39])[H:38].[H:34][C:8]([H:35])([H:36])[C:7]([H:32])([H:33])[C@:4]([H:5])([C:6]([H:29])([H:30])[H:31])[O@+:1]([H:2])[S:9](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:15])[O:16][S:17](=[O:18])(=[O:19])[C:20]([F:21])([F:22])[F:23]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('19\tpi\t17\t2; 18\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > π_O=S > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(C(F)(F)F)([O-])O[S:11](=[O:12])(=[O:10])C(F)(F)F.C1=CC=NC=C1>>[H:20][O:10][S:11](#[O+:12])(C(F)(F)F)OS(=O)(C(F)(F)F)([O-])[O:21][C@@H](C)CC.C1=CC=NC=C1 10,11=10,20;12=11;20,21=21
8345

---

[H:37][C:24]1=[C:25]([C:26](=[N:3][C:27](=[C:28]1[H:41])[H:40])[H:39])[H:38].[H:34][C:8]([H:35])([H:36])[C:7]([H:32])([H:33])[C@:4]([H:5])([C:6]([H:29])([H:30])[H:31])[O@+:1]([H:2])[S:9](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:15])[O:16][S:17](=[O:18])(=[O:19])[C:20]([F:21])([F:22])[F:23]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tpi\t26\t2; 25\tpi\t24\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
π_C=C > π_N=C > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[CH:13]1=[CH:12][CH:11]=[N:10]C=C1>>[H:20][N:10]1[CH:11]=[CH:12][CH+:13]C=C1.CC[C@H](C)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10,11=10,20;12,13=11,12;20,21=21
8345

---

[H:37][C:24]1=[C:25]([C:26](=[N:3][C:27](=[C:28]1[H:41])[H:40])[H:39])[H:38].[H:34][C:8]([H:35])([H:36])[C:7]([H:32])([H:33])[C@:4]([H:5])([C:6]([H:29])([H:30])[H:31])[O@+:1]([H:2])[S:9](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:15])[O:16][S:17](=[O:18])(=[O:19])[C:20]([F:21])([F:22])[F:23]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('28\tsigma\t24\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[CH:11]1=CC=NC=[CH:10]1>>[H:20][CH:10]=CN=CC=[CH+:11].CC[C@H](C)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21
8345

---

[H:37][C:24]1=[C:25]([C:26](=[N:3][C:27](=[C:28]1[H:41])[H:40])[H:39])[H:38].[H:10034][C:10008]([H:10035])([H:10036])[C:10007]([H:10032])([H:10033])[C@:10004]([H:10005])([C:10006]([H:10029])([H:10030])[H:10031])[O@+:10001]([H:10002])[S:10009](=[O:10010])([C:10011]([F:10012])([F:10013])[F:10014])([O-:10015])[O:10016][S:10017](=[O:10018])(=[O:10019])[C:10020]([F:10021])([F:10022])[F:10023].[H:34][C:8]([H:35])([H:36])[C:7]([H:32])([H:33])[C@:4]([H:5])([C:6]([H:29])([H:30])[H:31])[O@+:1]([H:2])[S:9](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:15])[O:16][S:17](=[O:18])(=[O:19])[C:20]([F:21])([F:22])[F:23]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.CC[C@H](C)[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.CC[C@H](C)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][O@@+:10]([C@@H](C)CC)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[H:20][O@@+:21]([C@@H](C)CC)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H+:11].[H:20][O@@+:10]([C@@H](C)CC)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.CC[C@H](C)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1 10,11=10,20;20,21=21
8347

---

[H:20][C:1]([H:21])([H:22])[C:3](=[O:4])[O:2][H:23].[C:7]([F:8])([F:9])([F:10])[S:11](=[O:12])(=[O:13])[O:14][S:6](=[O:15])(=[O:5])[C:16]([F:17])([F:18])[F:19]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('17\tsigma\t16\t2', '6\tpi\t5\t2')
n_O > π^*_S=O CC(=O)[OH:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>CC(=O)[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_F-C > π^*_S=O CC(=O)O.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])[C:11]([F:10])(F)F>>CC(=O)O.[C+:11](F)(F)[S:20](=O)([O-:21])(OS(=O)(=O)C(F)(F)F)[F:10] 10,11=10,20;20,21=21
8348

---

[H:20][C:1]([H:21])([H:22])[C:3](=[O:4])[O:2][H:23].[C:7]([F:8])([F:9])([F:10])[S:11](=[O:12])(=[O:13])[O:14][S:6](=[O:15])(=[O:5])[C:16]([F:17])([F:18])[F:19]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('23\tsigma\t2\t2', '6\tpi\t5\t2')
n_O > π^*_S=O CC(=O)[OH:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>CC(=O)[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_H-O > π^*_S=O [H:10][O:11]C(=O)C.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>[H:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F.CC(=O)[O+:11] 10,11=10,20;20,21=21
8348

---

[H:20][C:1]([H:21])([H:22])[C:3](=[O:4])[O:2][H:23].[C:10007]([F:10008])([F:10009])([F:10010])[S:10011](=[O:10012])(=[O:10013])[O:10014][S:10006](=[O:10015])(=[O:10005])[C:10016]([F:10017])([F:10018])[F:10019].[C:7]([F:8])([F:9])([F:10])[S:11](=[O:12])(=[O:13])[O:14][S:6](=[O:15])(=[O:5])[C:16]([F:17])([F:18])[F:19]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('10005\tpi\t10006\t2', '6\tpi\t5\t2')
n_O > π^*_S=O CC(=O)[OH:10].C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>CC(=O)[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
π_O=S > π^*_S=O CC(=O)O.C(F)(F)(F)S(=O)(=O)O[S:11](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>CC(=O)O.C(F)(F)(F)S(=O)(=O)O[S+:11](=O)(C(F)(F)F)[O:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21
8350

---

[H:30][C:22]1=[C:23]([C:24](=[N:3][C:25](=[C:26]1[H:34])[H:33])[H:32])[H:31].[H:27][C:6]([H:28])([H:29])[C:4](=[O:5])[O@@+:1]([H:2])[S:7](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:13])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '7\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_S-C CC(=O)[O@@H+][S:20](=O)([C:21](F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>CC(=O)[O@@H+][S:20](=O)([N+:10]1=CC=CC=C1)([O-])OS(=O)(=O)C(F)(F)F.[C-:21](F)(F)F 10=20;20,21=21
8351

---

[H:30][C:22]1=[C:23]([C:24](=[N:3][C:25](=[C:26]1[H:34])[H:33])[H:32])[H:31].[H:27][C:6]([H:28])([H:29])[C:4](=[O:5])[O@@+:1]([H:2])[S:7](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:13])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '2\tsigma\t1\t2; 7\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-O > σ^*_S-C [H:20][O@+:21](C(=O)C)[S:22](=O)([C:23](F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O+:21]=[S:22](=O)([O-])OS(=O)(=O)C(F)(F)F.[C-:23](F)(F)F 10=20;20,21=21,22;22,23=23
8351

---

[H:30][C:22]1=[C:23]([C:24](=[N:3][C:25](=[C:26]1[H:34])[H:33])[H:32])[H:31].[H:27][C:6]([H:28])([H:29])[C:4](=[O:5])[O@@+:1]([H:2])[S:7](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:13])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '2\tsigma\t1\t2; 7\tsigma\t13\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-O > σ^*_S-O [H:20][O@+:21](C(=O)C)[S:22](=O)(C(F)(F)F)([O-:23])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O+:21]=[S:22](=O)(C(F)(F)F)OS(=O)(=O)C(F)(F)F.[O-2:23] 10=20;20,21=21,22;22,23=23
8351

---

[H:30][C:22]1=[C:23]([C:24](=[N:3][C:25](=[C:26]1[H:34])[H:33])[H:32])[H:31].[H:27][C:6]([H:28])([H:29])[C:4](=[O:5])[O@@+:1]([H:2])[S:7](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:13])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '15\tpi\t16\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_S=O CC(=O)[O@@H+]S(=O)(C(F)(F)F)([O-])O[S:20](=[O:21])(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>CC(=O)[O@@H+]S(=O)(C(F)(F)F)([O-])O[S:20](=O)(C(F)(F)F)([N+:10]1=CC=CC=C1)[O-:21] 10=20;20,21=21
8351

---

[H:30][C:22]1=[C:23]([C:24](=[N:3][C:25](=[C:26]1[H:34])[H:33])[H:32])[H:31].[H:27][C:6]([H:28])([H:29])[C:4](=[O:5])[O@@+:1]([H:2])[S:7](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:13])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '22\tpi\t23\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_C=C CC(=O)[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[CH:20]1=[CH:21]C=[N:10]C=C1>>CC(=O)[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[CH-:21]1C=[N+:10]2[CH:20]1C=C2 10=20;20,21=21
8351

---

[H:30][C:22]1=[C:23]([C:24](=[N:3][C:25](=[C:26]1[H:34])[H:33])[H:32])[H:31].[H:27][C:6]([H:28])([H:29])[C:4](=[O:5])[O@@+:1]([H:2])[S:7](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:13])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('18\tsigma\t15\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_C-S > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])O[S:11](=O)(=O)[C:10](F)(F)F.C1=CC=NC=C1>>[H:20][C:10](F)(F)F.CC(=O)[O:21]S(=O)(C(F)(F)F)([O-])O[S+:11](=O)=O.C1=CC=NC=C1 10,11=10,20;20,21=21
8351

---

[H:30][C:22]1=[C:23]([C:24](=[N:3][C:25](=[C:26]1[H:34])[H:33])[H:32])[H:31].[H:27][C:6]([H:28])([H:29])[C:4](=[O:5])[O@@+:1]([H:2])[S:7](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:13])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('19\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_F > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C([F:10])(F)F.C1=CC=NC=C1>>[H:20][F+:10]C(F)(F)S(=O)(=O)OS(=O)(C(F)(F)F)([O-])[O:21]C(=O)C.C1=CC=NC=C1 10=20;20,21=21
8351

---

[H:30][C:22]1=[C:23]([C:24](=[N:3][C:25](=[C:26]1[H:34])[H:33])[H:32])[H:31].[H:27][C:6]([H:28])([H:29])[C:4](=[O:5])[O@@+:1]([H:2])[S:7](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:13])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('34\tsigma\t26\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CN=CC=C1.[H:20][O@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F>>[H:10][H:20].CC(=O)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=C[C+:11]=CN=C1 10,11=10,20;20,21=21
8351

---

[H:30][C:22]1=[C:23]([C:24](=[N:3][C:25](=[C:26]1[H:34])[H:33])[H:32])[H:31].[H:10027][C:10006]([H:10028])([H:10029])[C:10004](=[O:10005])[O@@+:10001]([H:10002])[S:10007](=[O:10008])([C:10009]([F:10010])([F:10011])[F:10012])([O-:10013])[O:10014][S:10015](=[O:10016])(=[O:10017])[C:10018]([F:10019])([F:10020])[F:10021].[H:27][C:6]([H:28])([H:29])[C:4](=[O:5])[O@@+:1]([H:2])[S:7](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:13])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.CC(=O)[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.CC(=O)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O@+:11](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[H:20][O@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H:10][H:20].CC(=O)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.CC(=O)[O+2:11]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1 10,11=10,20;20,21=21
8353

---

[H:20][C:4]([H:21])([H:22])[C:5](=[O:6])[O:7][S:1](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:2])[O:3][S:13](=[O:14])(=[O:15])[C:16]([F:17])([F:18])[F:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tsigma\t4\t2; 5\tsigma\t7\t2')
n_O > σ^*_S-O CC(=O)O[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>CC(=O)O[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=O)[O:23]S(=O)(C(F)(F)F)([O-:10])OS(=O)(=O)C(F)(F)F>>[H:20][O:10]S(=O)(C(F)(F)F)([O-:23])OS(=O)(=O)C(F)(F)F.[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
8354

---

[H:20][C:4]([H:21])([H:22])[C:5](=[O:6])[O:7][S:1](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:2])[O:3][S:13](=[O:14])(=[O:15])[C:16]([F:17])([F:18])[F:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t16\t2')
n_O > σ^*_S-O CC(=O)O[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>CC(=O)O[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_S-C CC(=O)OS(=O)(C(F)(F)F)([O-:10])O[S:20](=O)(=O)[C:21](F)(F)F>>CC(=O)OS1(=O)([O:10][S:20](=O)(=O)O1)C(F)(F)F.[C-:21](F)(F)F 10=20;20,21=21
8354

---

[H:20][C:4]([H:21])([H:22])[C:5](=[O:6])[O:7][S:1](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:2])[O:3][S:13](=[O:14])(=[O:15])[C:16]([F:17])([F:18])[F:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t17\t2')
n_O > σ^*_S-O CC(=O)O[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>CC(=O)O[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-F CC(=O)OS(=O)(C(F)(F)F)([O-:10])OS(=O)(=O)[C:20]([F:21])(F)F>>CC(=O)OS1(=O)([O:10][C:20](S(=O)(=O)O1)(F)F)C(F)(F)F.[F-:21] 10=20;20,21=21
8354

---

[H:20][C:4]([H:21])([H:22])[C:5](=[O:6])[O:7][S:1](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:2])[O:3][S:13](=[O:14])(=[O:15])[C:16]([F:17])([F:18])[F:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tsigma\t17\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O CC(=O)O[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>CC(=O)O[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-F > σ^*_S-O CC(=O)O[S:20](=O)(C(F)(F)F)([O-])[O:21]S(=O)(=O)[C:10]([F:11])(F)F>>CC(=O)O[S:20](=O)(C(F)(F)F)([C:10](F)(F)S(=O)(=O)[O-:21])[O-].[F+:11] 10,11=10,20;20,21=21
8354

---

[H:10020][C:10004]([H:10021])([H:10022])[C:10005](=[O:10006])[O:10007][S:10001](=[O:10008])([C:10009]([F:10010])([F:10011])[F:10012])([O-:10002])[O:10003][S:10013](=[O:10014])(=[O:10015])[C:10016]([F:10017])([F:10018])[F:10019].[H:20][C:4]([H:21])([H:22])[C:5](=[O:6])[O:7][S:1](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:2])[O:3][S:13](=[O:14])(=[O:15])[C:16]([F:17])([F:18])[F:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10007\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O CC(=O)OS(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.CC(=O)O[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>CC(=O)O[S:20](=O)(=[O:10])C(F)(F)F.CC(=O)OS(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_S-O > σ^*_S-O CC(=O)[O:11][S:10](=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.CC(=O)O[S:20](=O)(C(F)(F)F)([O-])[O:21]S(=O)(=O)C(F)(F)F>>CC(=O)[O+:11].CC(=O)O[S:20](=O)(C(F)(F)F)([O-])[S:10](=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
8356

---

[H:10020][C:10004]([H:10021])([H:10022])[C:10005](=[O:10006])[O:10007][S:10001](=[O:10008])([C:10009]([F:10010])([F:10011])[F:10012])([O-:10002])[O:10003][S:10013](=[O:10014])(=[O:10015])[C:10016]([F:10017])([F:10018])[F:10019].[H:20][C:4]([H:21])([H:22])[C:5](=[O:6])[O:7][S:1](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:2])[O:3][S:13](=[O:14])(=[O:15])[C:16]([F:17])([F:18])[F:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tpi\t10008\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O CC(=O)OS(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.CC(=O)O[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>CC(=O)O[S:20](=O)(=[O:10])C(F)(F)F.CC(=O)OS(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
π_S=O > σ^*_S-O CC(=O)O[S:10](=[O:11])(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.CC(=O)O[S:20](=O)(C(F)(F)F)([O-])[O:21]S(=O)(=O)C(F)(F)F>>CC(=O)O[S:20](=O)(C(F)(F)F)([O-])[S:10](C(F)(F)F)([O-])([O+:11])(OC(=O)C)OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
8356

---

[H:30][C:22]1=[C:23]([C:24](=[N:3][C:25](=[C:26]1[H:34])[H:33])[H:32])[H:31].[H:27][C:6]([H:28])([H:29])[C:4](=[O:5])[O@+:1]([H:2])[S:7](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:13])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '13\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_O-S CC(=O)[O@H+][S:21](=O)(C(F)(F)F)([O-:20])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>CC(=O)[O@H+][S-:21](=O)(C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=CC=[N+:10](C=C1)[O-:20] 10=20;20,21=21
8357

---

[H:30][C:22]1=[C:23]([C:24](=[N:3][C:25](=[C:26]1[H:34])[H:33])[H:32])[H:31].[H:27][C:6]([H:28])([H:29])[C:4](=[O:5])[O@+:1]([H:2])[S:7](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:13])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '14\tsigma\t15\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_O-S CC(=O)[O@H+]S(=O)(C(F)(F)F)([O-])[O:20][S:21](=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>CC(=O)[O@H+]S(=O)(C(F)(F)F)([O-])[O:20][N+:10]1=CC=CC=C1.C(F)(F)(F)[S-:21](=O)=O 10=20;20,21=21
8357

---

[H:30][C:22]1=[C:23]([C:24](=[N:3][C:25](=[C:26]1[H:34])[H:33])[H:32])[H:31].[H:27][C:6]([H:28])([H:29])[C:4](=[O:5])[O@+:1]([H:2])[S:7](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:13])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '22\tpi\t23\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_C=C CC(=O)[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[CH:20]1=[CH:21]C=[N:10]C=C1>>CC(=O)[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[CH-:21]1C=[N+:10]2[CH:20]1C=C2 10=20;20,21=21
8357

---

[H:30][C:22]1=[C:23]([C:24](=[N:3][C:25](=[C:26]1[H:34])[H:33])[H:32])[H:31].[H:27][C:6]([H:28])([H:29])[C:4](=[O:5])[O@+:1]([H:2])[S:7](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:13])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '26\tpi\t25\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_C=C CC(=O)[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10][CH:21]=[CH:20]1>>CC(=O)[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[CH-:21]1[CH:20]2[N+:10]1=CC=C2 10=20;20,21=21
8357

---

[H:30][C:22]1=[C:23]([C:24](=[N:3][C:25](=[C:26]1[H:34])[H:33])[H:32])[H:31].[H:27][C:6]([H:28])([H:29])[C:4](=[O:5])[O@+:1]([H:2])[S:7](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:13])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('13\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-:10])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H:20][O:10]S(=O)(C(F)(F)F)([O:21]C(=O)C)OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1 10=20;20,21=21
8357

---

[H:30][C:22]1=[C:23]([C:24](=[N:3][C:25](=[C:26]1[H:34])[H:33])[H:32])[H:31].[H:27][C:6]([H:28])([H:29])[C:4](=[O:5])[O@+:1]([H:2])[S:7](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:13])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('18\tsigma\t19\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_C-F > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)[C:10]([F:11])(F)F.C1=CC=NC=C1>>[H:20][C:10](F)(F)S(=O)(=O)OS(=O)(C(F)(F)F)([O-])[O:21]C(=O)C.C1=CC=NC=C1.[F+:11] 10,11=10,20;20,21=21
8357

---

[H:30][C:22]1=[C:23]([C:24](=[N:3][C:25](=[C:26]1[H:34])[H:33])[H:32])[H:31].[H:10027][C:10006]([H:10028])([H:10029])[C:10004](=[O:10005])[O@+:10001]([H:10002])[S:10007](=[O:10008])([C:10009]([F:10010])([F:10011])[F:10012])([O-:10013])[O:10014][S:10015](=[O:10016])(=[O:10017])[C:10018]([F:10019])([F:10020])[F:10021].[H:27][C:6]([H:28])([H:29])[C:4](=[O:5])[O@+:1]([H:2])[S:7](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:13])[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10007\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.CC(=O)[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC(=O)[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.CC(=O)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_O-S > σ^*_H-O [H:20][O@@+:21](C(=O)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.CC(=O)[O@H+:10][S:11](=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H][O@@+:10]([H:20])C(=O)C.CC(=O)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1.C(F)(F)(F)S(=O)(=O)O[S+:11](=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
8359

---

[H:22][C:4]([H:23])([H:24])[C:5]([H:25])([H:26])[C@:6]([H:7])([C:8]([H:27])([H:28])[H:29])[O:9][S:1](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:2])[O:3][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O CC[C@H](C)O[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>CC[C@H](C)O[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_S-O [CH3:11][CH2:10][C@H](C)O[S:20](=O)(C(F)(F)F)([O-])[O:21]S(=O)(=O)C(F)(F)F>>[CH3+:11].C[C@H]1[CH2:10][S:20](=O)(O1)(C(F)(F)F)[O-].C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
8363

---

[H:22][C:4]([H:23])([H:24])[C:5]([H:25])([H:26])[C@:6]([H:7])([C:8]([H:27])([H:28])[H:29])[O:9][S:1](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:2])[O:3][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t25\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O CC[C@H](C)O[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>CC[C@H](C)O[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_S-O [H:11][CH:10](C)[C@H](C)O[S:20](=O)(C(F)(F)F)([O-])[O:21]S(=O)(=O)C(F)(F)F>>[H+:11].C[C@H]1[CH:10]([S:20](=O)(O1)(C(F)(F)F)[O-])C.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
8363

---

[H:10022][C:10004]([H:10023])([H:10024])[C:10005]([H:10025])([H:10026])[C@:10006]([H:10007])([C:10008]([H:10027])([H:10028])[H:10029])[O:10009][S:10001](=[O:10010])([C:10011]([F:10012])([F:10013])[F:10014])([O-:10002])[O:10003][S:10015](=[O:10016])(=[O:10017])[C:10018]([F:10019])([F:10020])[F:10021].[H:22][C:4]([H:23])([H:24])[C:5]([H:25])([H:26])[C@:6]([H:7])([C:8]([H:27])([H:28])[H:29])[O:9][S:1](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:2])[O:3][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O CC[C@H](C)OS(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.CC[C@H](C)O[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>CC[C@H](C)O[S:20](=O)(=[O:10])C(F)(F)F.CC[C@H](C)OS(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_O-S > σ^*_S-O CC[C@H](C)O[S:11](=O)(C(F)(F)F)([O-])[O:10]S(=O)(=O)C(F)(F)F.CC[C@H](C)O[S:20](=O)(C(F)(F)F)([O-])[O:21]S(=O)(=O)C(F)(F)F>>CC[C@H](C)O[S+:11](=O)(C(F)(F)F)[O-].CC[C@H](C)O[S:20](=O)(C(F)(F)F)([O-])[O:10]S(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
8365

---

[H:35][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:39])[H:38])[H:37])[H:36].[H:30][C:5]([H:31])([C:6]([H:32])([H:33])[O:7][H:34])[C:4]([H:28])([H:29])[O@@+:1]([H:2])[S:8](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:14])[O:15][S:16](=[O:17])(=[O:18])[C:19]([F:20])([F:21])[F:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '1\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_O-H [H:21][O@+:20](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H-:21].C1=CC=[N+:10](C=C1)[O@@+:20](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8369

---

[H:35][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:39])[H:38])[H:37])[H:36].[H:30][C:5]([H:31])([C:6]([H:32])([H:33])[O:7][H:34])[C:4]([H:28])([H:29])[O@@+:1]([H:2])[S:8](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:14])[O:15][S:16](=[O:17])(=[O:18])[C:19]([F:20])([F:21])[F:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '28\tsigma\t4\t2; 1\tsigma\t8\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C > σ^*_O-S [H:20][CH:21](CCO)[O@@H+:22][S:23](=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)[CH:21]=[OH+:22].C(F)(F)(F)[S-:23](=O)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8369

---

[H:35][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:39])[H:38])[H:37])[H:36].[H:30][C:5]([H:31])([C:6]([H:32])([H:33])[O:7][H:34])[C:4]([H:28])([H:29])[O@@+:1]([H:2])[S:8](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:14])[O:15][S:16](=[O:17])(=[O:18])[C:19]([F:20])([F:21])[F:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '34\tsigma\t7\t2; 6\tsigma\t32\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-O > σ^*_C-H [H:23][CH:22](CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)[O:21][H:20].C1=CC=[N:10]C=C1>>[H-:23].[H:20][N+:10]1=CC=CC=C1.C(C[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)[CH:22]=[O:21] 10=20;20,21=21,22;22,23=23
8369

---

[H:35][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:39])[H:38])[H:37])[H:36].[H:30][C:5]([H:31])([C:6]([H:32])([H:33])[O:7][H:34])[C:4]([H:28])([H:29])[O@@+:1]([H:2])[S:8](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:14])[O:15][S:16](=[O:17])(=[O:18])[C:19]([F:20])([F:21])[F:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '2\tsigma\t1\t2; 8\tsigma\t10\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-O > σ^*_S-C [H:20][O@+:21](CCCO)[S:22](=O)([C:23](F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O+:21]=[S:22](=O)([O-])OS(=O)(=O)C(F)(F)F.[C-:23](F)(F)F 10=20;20,21=21,22;22,23=23
8369

---

[H:35][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:39])[H:38])[H:37])[H:36].[H:30][C:5]([H:31])([C:6]([H:32])([H:33])[O:7][H:34])[C:4]([H:28])([H:29])[O@@+:1]([H:2])[S:8](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:14])[O:15][S:16](=[O:17])(=[O:18])[C:19]([F:20])([F:21])[F:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t5\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([CH2:10][CH2:11]CO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H:20][CH2:10][O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[CH2+:11]CO.C1=CC=NC=C1 10,11=10,20;20,21=21
8369

---

[H:35][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:39])[H:38])[H:37])[H:36].[H:30][C:5]([H:31])([C:6]([H:32])([H:33])[O:7][H:34])[C:4]([H:28])([H:29])[O@@+:1]([H:2])[S:8](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:14])[O:15][S:16](=[O:17])(=[O:18])[C:19]([F:20])([F:21])[F:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('16\tpi\t17\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
π_S=O > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(C(F)(F)F)([O-])O[S:10](=[O:11])(=O)C(F)(F)F.C1=CC=NC=C1>>[H:20][S:10](=O)(C(F)(F)F)([O+:11])OS(=O)(C(F)(F)F)([O-])[O:21]CCCO.C1=CC=NC=C1 10,11=10,20;20,21=21
8369

---

[H:35][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:39])[H:38])[H:37])[H:36].[H:30][C:5]([H:31])([C:6]([H:32])([H:33])[O:7][H:34])[C:4]([H:28])([H:29])[O@@+:1]([H:2])[S:8](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:14])[O:15][S:16](=[O:17])(=[O:18])[C:19]([F:20])([F:21])[F:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('25\tsigma\t24\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=[CH:11][CH:10]=NC=C1>>[H:20][CH:10]=NC=CC=[CH+:11].C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21
8369

---

[H:35][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:39])[H:38])[H:37])[H:36].[H:30][C:5]([H:31])([C:6]([H:32])([H:33])[O:7][H:34])[C:4]([H:28])([H:29])[O@@+:1]([H:2])[S:8](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:14])[O:15][S:16](=[O:17])(=[O:18])[C:19]([F:20])([F:21])[F:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('26\tpi\t27\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=N[CH:10]=[CH:11]1>>[H:20][CH:10]1[CH+:11]C=CC=N1.C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21
8369

---

[H:10035][C:10023]1=[C:10024]([C:10025](=[N:10003][C:10026](=[C:10027]1[H:10039])[H:10038])[H:10037])[H:10036].[H:35][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:39])[H:38])[H:37])[H:36].[H:30][C:5]([H:31])([C:6]([H:32])([H:33])[O:7][H:34])[C:4]([H:28])([H:29])[O@@+:1]([H:2])[S:8](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:14])[O:15][S:16](=[O:17])(=[O:18])[C:19]([F:20])([F:21])[F:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10027\tpi\t10026\t2; 10003\tpi\t10025\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1=CC=NC=C1.C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_C=C > π^*_N=C C1=C[CH:23]=[N:22][CH:21]=[CH:20]1.C1=CC=[N:10]C=C1.C(CO)C[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F>>[CH-:23]1C=C[CH:20]([CH:21]=[N:22]1)[N+:10]2=CC=CC=C2.C(CO)C[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8370

---

[H:35][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:39])[H:38])[H:37])[H:36].[H:10030][C:10005]([H:10031])([C:10006]([H:10032])([H:10033])[O:10007][H:10034])[C:10004]([H:10028])([H:10029])[O@@+:10001]([H:10002])[S:10008](=[O:10009])([C:10010]([F:10011])([F:10012])[F:10013])([O-:10014])[O:10015][S:10016](=[O:10017])(=[O:10018])[C:10019]([F:10020])([F:10021])[F:10022].[H:30][C:5]([H:31])([C:6]([H:32])([H:33])[O:7][H:34])[C:4]([H:28])([H:29])[O@@+:1]([H:2])[S:8](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:14])[O:15][S:16](=[O:17])(=[O:18])[C:19]([F:20])([F:21])[F:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10009\tpi\t10008\t2; 10001\tsigma\t10004\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1.C(CO)C[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_O-C > π_O=S > σ^*_H-O [H:20][O@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1.C(CO)[CH2:13][O@@H+:12][S:11](=[O:10])(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F>>[H:20][O:10][S:11](=[OH+:12])(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[CH2+:13]CCO.C1=CC=NC=C1.C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10,11=10,20;12,13=11,12;20,21=21
8371

---

[H:21][C:4]([H:22])([C:5]([H:23])([H:24])[O:6][H:25])[C:7]([H:26])([H:27])[O:8][S:1](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:2])[O:3][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t26\t2')
n_O > σ^*_S-O C(CO)CO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>C(CO)CO[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CCO)OS(=O)(C(F)(F)F)([O-:10])OS(=O)(=O)C(F)(F)F>>[H-:21].C(CO)[CH:20]1OS(=O)([O:10]1)(C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8372

---

[H:21][C:4]([H:22])([C:5]([H:23])([H:24])[O:6][H:25])[C:7]([H:26])([H:27])[O:8][S:1](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:2])[O:3][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_S-O C(CO)CO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>C(CO)CO[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-S C(CO)CO[S:21](=O)(C(F)(F)F)([O-:10])[O:20]S(=O)(=O)C(F)(F)F>>C(CO)CO[S-:21](=O)(C(F)(F)F)[O:10][O:20]S(=O)(=O)C(F)(F)F 10=20;20,21=21
8372

---

[H:21][C:4]([H:22])([C:5]([H:23])([H:24])[O:6][H:25])[C:7]([H:26])([H:27])[O:8][S:1](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:2])[O:3][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O C(CO)CO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>C(CO)CO[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_S-O [CH2:11](CO)[CH2:10]O[S:20](=O)(C(F)(F)F)([O-])[O:21]S(=O)(=O)C(F)(F)F>>[CH2+:11]CO.[CH2:10]1O[S:20]1(=O)(C(F)(F)F)[O-].C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
8372

---

[H:21][C:4]([H:22])([C:5]([H:23])([H:24])[O:6][H:25])[C:7]([H:26])([H:27])[O:8][S:1](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:2])[O:3][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O C(CO)CO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>C(CO)CO[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-F > σ^*_S-O C(CO)CO[S:20](=O)([C:10]([F:11])(F)F)([O-])[O:21]S(=O)(=O)C(F)(F)F>>C(CO)CO[S:20](=[C:10](F)F)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-:21].[F+:11] 10,11=10,20;20,21=21
8372

---

[H:21][C:4]([H:22])([C:5]([H:23])([H:24])[O:6][H:25])[C:7]([H:26])([H:27])[O:8][S:1](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:2])[O:3][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tpi\t14\t2; 15\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O C(CO)CO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>C(CO)CO[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > π_O=S > σ^*_S-O C(CO)CO[S:20](=O)(C(F)(F)F)([O-])[O:21][S:11](=[O:12])(=[O:10])C(F)(F)F>>C(CO)CO[S:20](=O)(C(F)(F)F)([O-])[O:10][S:11](#[O+:12])(C(F)(F)F)[O-:21] 10,11=10,20;12=11;20,21=21
8372

---

[H:10021][C:10004]([H:10022])([C:10005]([H:10023])([H:10024])[O:10006][H:10025])[C:10007]([H:10026])([H:10027])[O:10008][S:10001](=[O:10009])([C:10010]([F:10011])([F:10012])[F:10013])([O-:10002])[O:10003][S:10014](=[O:10015])(=[O:10016])[C:10017]([F:10018])([F:10019])[F:10020].[H:21][C:4]([H:22])([C:5]([H:23])([H:24])[O:6][H:25])[C:7]([H:26])([H:27])[O:8][S:1](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:2])[O:3][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10009\tpi\t10001\t2; 10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O C(CO)COS(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C(CO)CO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>C(CO)CO[S:20](=O)(=[O:10])C(F)(F)F.C(CO)COS(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > π_O=S > σ^*_S-O C(CO)CO[S:11](=[O:10])(C(F)(F)F)([O-])[O:12]S(=O)(=O)C(F)(F)F.C(CO)CO[S:20](=O)(C(F)(F)F)([O-])[O:21]S(=O)(=O)C(F)(F)F>>C(CO)CO[S:20](=O)(C(F)(F)F)([O-])[O:10][S:11](=[O+:12]S(=O)(=O)C(F)(F)F)(C(F)(F)F)([O-])OCCCO.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
8374

---

[H:35][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:39])[H:38])[H:37])[H:36].[H:30][C:5]([H:31])([C:6]([H:32])([H:33])[O:7][H:34])[C:4]([H:28])([H:29])[O@+:1]([H:2])[S:8](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:14])[O:15][S:16](=[O:17])(=[O:18])[C:19]([F:20])([F:21])[F:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '1\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_O-H [H:21][O@@+:20](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H-:21].C1=CC=[N+:10](C=C1)[O@+:20](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8375

---

[H:35][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:39])[H:38])[H:37])[H:36].[H:30][C:5]([H:31])([C:6]([H:32])([H:33])[O:7][H:34])[C:4]([H:28])([H:29])[O@+:1]([H:2])[S:8](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:14])[O:15][S:16](=[O:17])(=[O:18])[C:19]([F:20])([F:21])[F:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '5\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_C-C C1=CC=[N:10]C=C1.[CH2:20](CO)[CH2:21][O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F>>[CH2-:21][O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N+:10](C=C1)[CH2:20]CO 10=20;20,21=21
8375

---

[H:35][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:39])[H:38])[H:37])[H:36].[H:30][C:5]([H:31])([C:6]([H:32])([H:33])[O:7][H:34])[C:4]([H:28])([H:29])[O@+:1]([H:2])[S:8](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:14])[O:15][S:16](=[O:17])(=[O:18])[C:19]([F:20])([F:21])[F:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '7\tsigma\t6\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_O-C C1=CC=[N:10]C=C1.C([CH2:21][OH:20])C[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F>>[CH2-:21]CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N+:10](C=C1)[OH:20] 10=20;20,21=21
8375

---

[H:35][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:39])[H:38])[H:37])[H:36].[H:30][C:5]([H:31])([C:6]([H:32])([H:33])[O:7][H:34])[C:4]([H:28])([H:29])[O@+:1]([H:2])[S:8](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:14])[O:15][S:16](=[O:17])(=[O:18])[C:19]([F:20])([F:21])[F:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '17\tpi\t16\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_O=S C1=CC=[N:10]C=C1.C(CO)C[O@H+]S(=O)(C(F)(F)F)([O-])O[S:21](=[O:20])(=O)C(F)(F)F>>C1=CC=[N+:10](C=C1)[O:20][S-:21](=O)(C(F)(F)F)OS(=O)(C(F)(F)F)([O-])[O@@H+]CCCO 10=20;20,21=21
8375

---

[H:35][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:39])[H:38])[H:37])[H:36].[H:30][C:5]([H:31])([C:6]([H:32])([H:33])[O:7][H:34])[C:4]([H:28])([H:29])[O@+:1]([H:2])[S:8](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:14])[O:15][S:16](=[O:17])(=[O:18])[C:19]([F:20])([F:21])[F:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('27\tsigma\t23\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[CH:11]1=CC=NC=[CH:10]1>>[H:20][CH:10]=CN=CC=[CH+:11].C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21
8375

---

[H:35][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:39])[H:38])[H:37])[H:36].[H:10030][C:10005]([H:10031])([C:10006]([H:10032])([H:10033])[O:10007][H:10034])[C:10004]([H:10028])([H:10029])[O@+:10001]([H:10002])[S:10008](=[O:10009])([C:10010]([F:10011])([F:10012])[F:10013])([O-:10014])[O:10015][S:10016](=[O:10017])(=[O:10018])[C:10019]([F:10020])([F:10021])[F:10022].[H:30][C:5]([H:31])([C:6]([H:32])([H:33])[O:7][H:34])[C:4]([H:28])([H:29])[O@+:1]([H:2])[S:8](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:14])[O:15][S:16](=[O:17])(=[O:18])[C:19]([F:20])([F:21])[F:22]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10008\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1.C(CO)C[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_O-S > σ^*_H-O [H:20][O@@+:21](CCCO)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1.C(CO)C[O@H+:10][S:11](=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F>>[H][O@@+:10]([H:20])CCCO.C1=CC=NC=C1.C(CO)C[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)O[S+:11](=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
8377

---

[H:23][c:1]1[c:9]([c:8]([c:7]([c:4]([c:3]1[H:24])[H:25])[O:2][H:28])[H:26])[H:27].[C:10]([F:11])([F:12])([F:13])[S:14](=[O:15])(=[O:16])[O:17][S:6](=[O:18])(=[O:5])[C:19]([F:20])([F:21])[F:22]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('1\tpi\t9\t2', '6\tpi\t5\t2')
n_O > π^*_S=O c1ccc(cc1)[OH:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>c1ccc(cc1)[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
π_C-C > π^*_S=O [cH:10]1[cH:11]cc(cc1)O.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>[cH+:11]=cc(=cc=[cH:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F)O 10,11=10,20;20,21=21
8378

---

[H:23][c:1]1[c:9]([c:8]([c:7]([c:4]([c:3]1[H:24])[H:25])[O:2][H:28])[H:26])[H:27].[C:10]([F:11])([F:12])([F:13])[S:14](=[O:15])(=[O:16])[O:17][S:6](=[O:18])(=[O:5])[C:19]([F:20])([F:21])[F:22]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('1\tsigma\t23\t2', '6\tpi\t5\t2')
n_O > π^*_S=O c1ccc(cc1)[OH:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>c1ccc(cc1)[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_C-H > π^*_S=O [H:11][c:10]1ccc(cc1)O.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>[H+:11].c1c[c:10](ccc1O)[S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21
8378

---

[H:23][c:1]1[c:9]([c:8]([c:7]([c:4]([c:3]1[H:24])[H:25])[O:2][H:28])[H:26])[H:27].[C:10]([F:11])([F:12])([F:13])[S:14](=[O:15])(=[O:16])[O:17][S:6](=[O:18])(=[O:5])[C:19]([F:20])([F:21])[F:22]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('1\tpi\t9\t2; 8\tpi\t7\t2', '6\tpi\t5\t2')
n_O > π^*_S=O c1ccc(cc1)[OH:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>c1ccc(cc1)[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
π_C-C > π_C-C > π^*_S=O [cH:10]1[cH:11][cH:12][c:13](cc1)O.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>[cH:11]=[cH:12].c(=[cH:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F)c=[c+:13]O 10,11=10,20;12,13=11,12;20,21=21
8378

---

[H:23][c:1]1[c:9]([c:8]([c:7]([c:4]([c:3]1[H:24])[H:25])[O:2][H:28])[H:26])[H:27].[C:10]([F:11])([F:12])([F:13])[S:14](=[O:15])(=[O:16])[O:17][S:6](=[O:18])(=[O:5])[C:19]([F:20])([F:21])[F:22]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('9\tsigma\t8\t2', '6\tpi\t5\t2')
n_O > π^*_S=O c1ccc(cc1)[OH:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>c1ccc(cc1)[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_C:C > π^*_S=O c1[cH:10][cH:11]c(cc1)O.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>c1c[cH:10]([cH+:11]c(c1)O)[S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21
8378

---

[H:23][c:1]1[c:9]([c:8]([c:7]([c:4]([c:3]1[H:24])[H:25])[O:2][H:28])[H:26])[H:27].[C:10]([F:11])([F:12])([F:13])[S:14](=[O:15])(=[O:16])[O:17][S:6](=[O:18])(=[O:5])[C:19]([F:20])([F:21])[F:22]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('9\tpi\t1\t2', '6\tpi\t5\t2')
n_O > π^*_S=O c1ccc(cc1)[OH:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>c1ccc(cc1)[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
π_C-C > π^*_S=O [cH:11]1[cH:10]cc(cc1)O.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>[cH+:11]=cc=c(c=[cH:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F)O 10,11=10,20;20,21=21
8378

---

[H:23][c:1]1[c:9]([c:8]([c:7]([c:4]([c:3]1[H:24])[H:25])[O:2][H:28])[H:26])[H:27].[C:10]([F:11])([F:12])([F:13])[S:14](=[O:15])(=[O:16])[O:17][S:6](=[O:18])(=[O:5])[C:19]([F:20])([F:21])[F:22]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('20\tsp3\tNone\t2', '6\tpi\t5\t2')
n_O > π^*_S=O c1ccc(cc1)[OH:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>c1ccc(cc1)[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_F > π^*_S=O c1ccc(cc1)O.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C([F:10])(F)F>>c1ccc(cc1)O.C1([F+:10][S:20]1(=O)([O-:21])OS(=O)(=O)C(F)(F)F)(F)F 10=20;20,21=21
8378

---

[H:23][c:1]1[c:9]([c:8]([c:7]([c:4]([c:3]1[H:24])[H:25])[O:2][H:28])[H:26])[H:27].[C:10010]([F:10011])([F:10012])([F:10013])[S:10014](=[O:10015])(=[O:10016])[O:10017][S:10006](=[O:10018])(=[O:10005])[C:10019]([F:10020])([F:10021])[F:10022].[C:10]([F:11])([F:12])([F:13])[S:14](=[O:15])(=[O:16])[O:17][S:6](=[O:18])(=[O:5])[C:19]([F:20])([F:21])[F:22]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('10006\tsigma\t10019\t2', '6\tpi\t5\t2')
n_O > π^*_S=O c1ccc(cc1)[OH:10].C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>c1ccc(cc1)[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_S-C > π^*_S=O c1ccc(cc1)O.C(F)(F)(F)S(=O)(=O)O[S:10](=O)(=O)[C:11](F)(F)F.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>c1ccc(cc1)O.[C+:11](F)(F)F.C(F)(F)(F)S(=O)(=O)O[S:10](=O)(=O)[S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21
8380

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '9\tpi\t4\t2; 1\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_C-C > σ^*_O-H [H:23][O@+:22]([c:21]1[cH:20]cccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H-:23].C1=CC=[N+:10](C=C1)[cH:20]=cc=cc=[c:21]=[O+:22]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8381

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '34\tsigma\t9\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[cH-:23]1[cH]cc[c:21][c:22]1[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8381

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '9\tpi\t4\t2; 5\tpi\t6\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_C-C > π^*_C-C c1c[cH:20][c:21]([cH:22][cH:23]1)[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[cH-:23]=cc=[cH:20][N+:10]1=CC=CC=C1.[cH:22]=[c:21][O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8381

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '5\tsigma\t30\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_C-H [H:21][c:20]1ccccc1[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H-:21].c1ccc([c:20](c1)[N+:10]2=CC=CC=C2)[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8381

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '30\tsigma\t5\t2; 6\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[cH-:23]1[cH]cc([c:21][cH:22]1)[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8381

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '9\tpi\t4\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_C-C c1c[cH:20][c:21](cc1)[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>C1=CC=[N+:10](C=C1)[cH:20]=cc=cc=[c-:21][O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8381

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10\tpi\t11\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_S=O c1ccc(cc1)[O@@H+][S:20](=[O:21])(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>c1ccc(cc1)[O@@H+][S:20](C(F)(F)F)([N+:10]2=CC=CC=C2)([O-:21])([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8381

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '2\tsigma\t1\t2; 10\tpi\t11\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-O > π^*_S=O [H:20][O@+:21](c1ccccc1)[S:22](=[O:23])(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O+:21]=[S:22](C(F)(F)F)([O-:23])([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8381

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '38\tsigma\t28\t2; 29\tsigma\t25\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=CC=[N:10]1.c1ccc(cc1)[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F>>[H:20][N+:10](=CC=[CH-:23])[C:21]#[CH:22].c1ccc(cc1)[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8381

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t12\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_S-C > σ^*_H-O [H:20][O@+:21](c1ccccc1)[S:10](=O)([C:11](F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H:20][S:10](=O)([O-])([O:21]c1ccccc1)OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1.[C+:11](F)(F)F 10,11=10,20;20,21=21
8381

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=[O:10])(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H:20][O+:10]=S(C(F)(F)F)([O-])([O:21]c1ccccc1)OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1 10=20;20,21=21
8381

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tpi\t10\t2; 12\tsigma\t13\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_C-F > π_O=S > σ^*_H-O [H:20][O@+:21](c1ccccc1)[S:11](=[O:10])([C:12]([F:13])(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H:20][O:10][S:11](=[C:12](F)F)([O-])([O:21]c1ccccc1)OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1.[F+:13] 10,11=10,20;12,13=11,12;20,21=21
8381

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('17\tsigma\t10\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_O-S > σ^*_H-O [H:20][O@+:21](c1ccccc1)[S:11](=O)(C(F)(F)F)([O-])[O:10]S(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H:20][O:10]S(=O)(=O)C(F)(F)F.c1ccc(cc1)[O:21][S+:11](=O)(C(F)(F)F)[O-].C1=CC=NC=C1 10,11=10,20;20,21=21
8381

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('17\tsigma\t18\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_O-S > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])[O:10][S:11](=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H:20][O:10]S(=O)(C(F)(F)F)([O-])[O:21]c1ccccc1.C1=CC=NC=C1.C(F)(F)(F)[S+:11](=O)=O 10,11=10,20;20,21=21
8381

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('19\tpi\t18\t2; 17\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > π_O=S > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])[O:12][S:11](=[O:10])(=O)C(F)(F)F.C1=CC=NC=C1>>[H:20][O:10][S:11](=O)(=[O+:12]S(=O)(C(F)(F)F)([O-])[O:21]c1ccccc1)C(F)(F)F.C1=CC=NC=C1 10,11=10,20;12=11;20,21=21
8381

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('28\tsigma\t3\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_C-N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:11][CH:10]=C1>>[H:20][CH:10]=CC=CC=[N+:11].c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21
8381

---

[H:10032][c:10007]1[c:10008]([c:10009]([c:10004]([c:10005]([c:10006]1[H:10031])[H:10030])[O@@+:10001]([H:10002])[S:10010](=[O:10011])([C:10012]([F:10013])([F:10014])[F:10015])([O-:10016])[O:10017][S:10018](=[O:10019])(=[O:10020])[C:10021]([F:10022])([F:10023])[F:10024])[H:10034])[H:10033].[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10004\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.c1ccc(cc1)[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.c1cc[c:11](cc1)[O@@H+:10]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H][O@+:10]([H:20])S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.c1cc[c+:11]cc1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1 10,11=10,20;20,21=21
8383

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[O:10][S:1](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:2])[O:3][S:16](=[O:17])(=[O:18])[C:19]([F:20])([F:21])[F:22])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_S-O c1ccc(cc1)O[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>c1ccc(cc1)O[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C:C [cH:21]1ccc(c[cH:20]1)OS(=O)(C(F)(F)F)([O-:10])OS(=O)(=O)C(F)(F)F>>[cH-:21]1ccc2c[cH:20]1[O:10]S(=O)(O2)(C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8384

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[O:10][S:1](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:2])[O:3][S:16](=[O:17])(=[O:18])[C:19]([F:20])([F:21])[F:22])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tpi\t5\t2')
n_O > σ^*_S-O c1ccc(cc1)O[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>c1ccc(cc1)O[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C c1ccc([cH:20][cH:21]1)OS(=O)(C(F)(F)F)([O-:10])OS(=O)(=O)C(F)(F)F>>[cH-:21]=cc=cc1[cH:20][O:10]S(=O)(O1)(C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8384

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[O:10][S:1](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:2])[O:3][S:16](=[O:17])(=[O:18])[C:19]([F:20])([F:21])[F:22])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tpi\t8\t2')
n_O > σ^*_S-O c1ccc(cc1)O[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>c1ccc(cc1)O[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C c1c[cH:21][c:20](cc1)OS(=O)(C(F)(F)F)([O-:10])OS(=O)(=O)C(F)(F)F>>[cH-:21]=cc=cc=[c:20]1OS(=O)([O:10]1)(C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8384

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '4\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_C-O c1cc[c:20](cc1)[O@H+:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>c1cc[c:20](cc1)[N+:10]2=CC=CC=C2.C(F)(F)(F)S(=O)(=O)OS(=O)(C(F)(F)F)([OH:21])[O-] 10=20;20,21=21
8387

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_C:C [cH:21]1ccc(c[cH:20]1)[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[cH-:21]1ccc(c[cH:20]1[N+:10]2=CC=CC=C2)[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8387

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '2\tsigma\t1\t2; 10\tpi\t11\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-O > π^*_S=O [H:20][O@@+:21](c1ccccc1)[S:22](=[O:23])(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O+:21]=[S:22](C(F)(F)F)([O-:23])([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8387

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '19\tpi\t18\t2; 21\tsigma\t22\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_O=S > σ^*_C-F c1ccc(cc1)[O@H+]S(=O)(C(F)(F)F)([O-])O[S:21](=[O:20])(=O)[C:22]([F:23])(F)F.C1=CC=[N:10]C=C1>>c1ccc(cc1)[O@H+]S(=O)(C(F)(F)F)([O-])O[S:21](=[C:22](F)F)(=O)[O:20][N+:10]2=CC=CC=C2.[F-:23] 10=20;20,21=21,22;22,23=23
8387

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '25\tsigma\t29\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_C-C c1ccc(cc1)[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[CH:20]1=CC=[N:10]C=[CH:21]1>>[CH-:21]=C[N+:10]1=CC=[CH:20]1.c1ccc(cc1)[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8387

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '37\tsigma\t27\t2; 26\tsigma\t36\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][C:22]1=CC=C[N:10]=[C:21]1[H:20].c1ccc(cc1)[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F>>[H-:23].[H:20][N+:10]1=[C:21]=[C:22]=CC=C1.c1ccc(cc1)[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8387

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('25\tpi\t26\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[CH:10]1=[CH:11]C=NC=C1>>[H:20][CH:10]1C=CN=C[CH+:11]1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21
8387

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('26\tpi\t25\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[CH:11]1=[CH:10]C=NC=C1>>[H:20][CH:10]1C=NC=C[CH+:11]1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21
8387

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('26\tpi\t25\t2; 29\tsigma\t39\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][C:12]1=CN=C[CH:10]=[CH:11]1.[H:20][O@@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CN=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10,11=10,20;12,13=11,12;20,21=21
8387

---

[H:32][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:31])[H:30])[O@+:1]([H:2])[S:10](=[O:11])([C:12]([F:13])([F:14])[F:15])([O-:16])[O:17][S:18](=[O:19])(=[O:20])[C:21]([F:22])([F:23])[F:24])[H:34])[H:33].[H:35][C:25]1=[C:26]([C:27](=[N:3][C:28](=[C:29]1[H:39])[H:38])[H:37])[H:36]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('39\tsigma\t29\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CN=CC=C1.[H:20][O@@+:21](c1ccccc1)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F>>[H:20][H:10].c1ccc(cc1)[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=C[C+:11]=CN=C1 10,11=10,20;20,21=21
8387

---

[H:24][C:4](=[C:3]([C:1]([H:21])([H:22])[H:23])[O-:2])[H:25].[C:7]([F:8])([F:9])([F:10])[S:11](=[O:12])(=[O:13])[O:14][S:6](=[O:15])(=[O:5])[C:16]([F:17])([F:18])[F:19].[Na+:20]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('15\tsp2\tNone\t2', '6\tpi\t5\t2')
n_O > π^*_S=O CC(=C)[O-:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F.[Na+]>>CC(=C)[O:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F.[Na+] 10=20;20,21=21
n_O > π^*_S=O CC(=C)[O-].C(F)(F)(F)S(=O)(=O)O[S:20](=[O:10])(=[O:21])C(F)(F)F.[Na+]>>CC(=C)[O-].C(F)(F)(F)[S:20](#[O+:10])([O-:21])OS(=O)(=O)C(F)(F)F.[Na+] 10=20;20,21=21
8390

---

[H:23][C:6](=[C:5]([C:4]([H:20])([H:21])[H:22])[O:7][S:1](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:2])[O:3][S:13](=[O:14])(=[O:15])[C:16]([F:17])([F:18])[F:19])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '23\tsigma\t6\t2; 5\tsigma\t7\t2')
n_O > σ^*_S-O CC(=C)O[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>CC(=C)O[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]=[C:22](C)[O:23]S(=O)(C(F)(F)F)([O-:10])OS(=O)(=O)C(F)(F)F>>[H:20][O:10]S(=O)(C(F)(F)F)([O-:23])OS(=O)(=O)C(F)(F)F.C[C:22]#[CH:21] 10=20;20,21=21,22;22,23=23
8393

---

[H:23][C:6](=[C:5]([C:4]([H:20])([H:21])[H:22])[O:7][S:1](=[O:8])([C:9]([F:10])([F:11])[F:12])([O-:2])[O:3][S:13](=[O:14])(=[O:15])[C:16]([F:17])([F:18])[F:19])[H:24]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O CC(=C)O[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>CC(=C)O[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_S-O C[C:10](=C)[O:11][S:20](=O)(C(F)(F)F)([O-])[O:21]S(=O)(=O)C(F)(F)F>>C[C:10](=C)[S:20](=O)(C(F)(F)F)([O-])[O+:11].C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
8393

---

[H:25]/[C:3](=[C:4](/[H:26])\[C:7]([H:27])([H:28])[O-:2])/[C:1]([H:22])([H:23])[H:24].[C:8]([F:9])([F:10])([F:11])[S:12](=[O:13])(=[O:14])[O:15][S:6](=[O:16])(=[O:5])[C:17]([F:18])([F:19])[F:20].[Na+:21]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '26\tsigma\t4\t2; 3\tsigma\t1\t2')
n_O > π^*_S=O C/C=C/C[O-:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F.[Na+]>>C/C=C/C[O:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=[CH:22]\[CH3:23])/C[O-:10].C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F.[Na+]>>[H:20][O:10]C[C:21]#[CH:22].[CH3-:23].C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F.[Na+] 10=20;20,21=21,22;22,23=23
8396

---

[H:25]/[C:3](=[C:4](/[H:26])\[C:7]([H:27])([H:28])[O-:2])/[C:1]([H:22])([H:23])[H:24].[C:8]([F:9])([F:10])([F:11])[S:12](=[O:13])(=[O:14])[O:15][S:6](=[O:16])(=[O:5])[C:17]([F:18])([F:19])[F:20].[Na+:21]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '27\tsigma\t7\t2; 4\tsigma\t26\t2')
n_O > π^*_S=O C/C=C/C[O-:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F.[Na+]>>C/C=C/C[O:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](/[C:22](=C/C)/[H:23])[O-:10].C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F.[Na+]>>[H-:23].[H:20][O:10][CH:21]=[C:22]=CC.C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F.[Na+] 10=20;20,21=21,22;22,23=23
8396

---

[H:25]/[C:3](=[C:4](/[H:26])\[C:7]([H:27])([H:28])[O-:2])/[C:1]([H:22])([H:23])[H:24].[C:8]([F:9])([F:10])([F:11])[S:12](=[O:13])(=[O:14])[O:15][S:6](=[O:16])(=[O:5])[C:17]([F:18])([F:19])[F:20].[Na+:21]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('22\tsigma\t1\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C/C=C/C[O-:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F.[Na+]>>C/C=C/C[O:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F.[Na+] 10=20;20,21=21
σ_H-C > π^*_S=O [H:10][CH2:11]/C=C/C[O-].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F.[Na+]>>[H:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F.[CH2+:11]/C=C/C[O-].[Na+] 10,11=10,20;20,21=21
8396

---

[H:25]/[C:3](=[C:4](/[H:26])\[C:7]([H:27])([H:28])[O-:2])/[C:1]([H:22])([H:23])[H:24].[C:10008]([F:10009])([F:10010])([F:10011])[S:10012](=[O:10013])(=[O:10014])[O:10015][S:10006](=[O:10016])(=[O:10005])[C:10017]([F:10018])([F:10019])[F:10020].[C:8]([F:9])([F:10])([F:11])[S:12](=[O:13])(=[O:14])[O:15][S:6](=[O:16])(=[O:5])[C:17]([F:18])([F:19])[F:20].[Na+:21]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('10006\tsigma\t10015\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C/C=C/C[O-:10].C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F.[Na+]>>C/C=C/C[O:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F.[Na+] 10=20;20,21=21
σ_S-O > π^*_S=O C/C=C/C[O-].C(F)(F)(F)S(=O)(=O)[O:11][S:10](=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F.[Na+]>>C/C=C/C[O-].C(F)(F)(F)S(=O)(=O)[O+:11].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(C(F)(F)F)([O-:21])[S:10](=O)(=O)C(F)(F)F.[Na+] 10,11=10,20;20,21=21
8398

---

[H:25]/[C:3](=[C:4](/[H:26])\[C:7]([H:27])([H:28])[O-:2])/[C:1]([H:22])([H:23])[H:24].[C:10008]([F:10009])([F:10010])([F:10011])[S:10012](=[O:10013])(=[O:10014])[O:10015][S:10006](=[O:10016])(=[O:10005])[C:10017]([F:10018])([F:10019])[F:10020].[C:8]([F:9])([F:10])([F:11])[S:12](=[O:13])(=[O:14])[O:15][S:6](=[O:16])(=[O:5])[C:17]([F:18])([F:19])[F:20].[Na+:21]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('10006\tsigma\t10017\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C/C=C/C[O-:10].C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F.[Na+]>>C/C=C/C[O:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F.[Na+] 10=20;20,21=21
σ_S-C > π^*_S=O C/C=C/C[O-].C(F)(F)(F)S(=O)(=O)O[S:10](=O)(=O)[C:11](F)(F)F.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F.[Na+]>>C/C=C/C[O-].[C+:11](F)(F)F.C(F)(F)(F)S(=O)(=O)O[S:10](=O)(=O)[S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F.[Na+] 10,11=10,20;20,21=21
8398

---

[H:24]/[C:5](=[C:6](/[H:25])\[C:7]([H:26])([H:27])[O:8][S:1](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:2])[O:3][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20])/[C:4]([H:21])([H:22])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O C/C=C/CO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>C/C=C/CO[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-F > σ^*_S-O C/C=C/CO[S:20](=O)([C:10]([F:11])(F)F)([O-])[O:21]S(=O)(=O)C(F)(F)F>>C/C=C/CO[S:20](=[C:10](F)F)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-:21].[F+:11] 10,11=10,20;20,21=21
8399

---

[H:24]/[C:5](=[C:6](/[H:25])\[C:7]([H:26])([H:27])[O:8][S:1](=[O:9])([C:10]([F:11])([F:12])[F:13])([O-:2])[O:3][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20])/[C:4]([H:21])([H:22])[H:23]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('26\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O C/C=C/CO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>C/C=C/CO[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_S-O [H:10][CH:11](/C=C/C)O[S:20](=O)(C(F)(F)F)([O-])[O:21]S(=O)(=O)C(F)(F)F>>[H:10][S:20](=O)(C(F)(F)F)([O-])O[CH+:11]/C=C/C.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
8399

---

[H:29][C:1]([H:30])([H:31])[C@:3]([H:4])([C:7]([H:32])([H:33])[C:8]([H:34])([H:35])[O:9][H:36])[O:10][S:6](=[O:11])(=[O:5])[C:12]([F:13])([F:14])[F:15].[H:37][C:16]([H:38])([H:39])[C@:17]([H:18])([C:19]([H:40])([H:41])[C:20]([H:42])([H:43])[O:2][H:44])[O:21][S:22](=[O:23])(=[O:24])[C:25]([F:26])([F:27])[F:28]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t3\t2; 10\tsigma\t6\t2')
n_O > π^*_S=O C[C@H](CCO)O[S:20](=O)(=[O:21])C(F)(F)F.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>C[C@H](CCO)O[S:20](=O)(C(F)(F)F)([O-:21])[OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-S [H:20][C@@:21](C)(CCO)[O:22][S:23](=O)(=O)C(F)(F)F.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>[H:20][OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F.C[C@@:21](=[O:22])CCO.C(F)(F)(F)[S-:23](=O)=O 10=20;20,21=21,22;22,23=23
8402

---

[H:29][C:1]([H:30])([H:31])[C@:3]([H:4])([C:7]([H:32])([H:33])[C:8]([H:34])([H:35])[O:9][H:36])[O:10][S:6](=[O:11])(=[O:5])[C:12]([F:13])([F:14])[F:15].[H:37][C:16]([H:38])([H:39])[C@:17]([H:18])([C:19]([H:40])([H:41])[C:20]([H:42])([H:43])[O:2][H:44])[O:21][S:22](=[O:23])(=[O:24])[C:25]([F:26])([F:27])[F:28]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '18\tsigma\t17\t2; 16\tsigma\t37\t2')
n_O > π^*_S=O C[C@H](CCO)O[S:20](=O)(=[O:21])C(F)(F)F.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>C[C@H](CCO)O[S:20](=O)(C(F)(F)F)([O-:21])[OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][C@:21]([H:20])(CC[OH:10])OS(=O)(=O)C(F)(F)F.C[C@H](CCO)OS(=O)(=O)C(F)(F)F>>[H-:23].[H:20][OH+:10]CC[C@@:21](=[CH2:22])OS(=O)(=O)C(F)(F)F.C[C@H](CCO)OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8402

---

[H:29][C:1]([H:30])([H:31])[C@:3]([H:4])([C:7]([H:32])([H:33])[C:8]([H:34])([H:35])[O:9][H:36])[O:10][S:6](=[O:11])(=[O:5])[C:12]([F:13])([F:14])[F:15].[H:37][C:16]([H:38])([H:39])[C@:17]([H:18])([C:19]([H:40])([H:41])[C:20]([H:42])([H:43])[O:2][H:44])[O:21][S:22](=[O:23])(=[O:24])[C:25]([F:26])([F:27])[F:28]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '17\tsigma\t19\t2')
n_O > π^*_S=O C[C@H](CCO)O[S:20](=O)(=[O:21])C(F)(F)F.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>C[C@H](CCO)O[S:20](=O)(C(F)(F)F)([O-:21])[OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > σ^*_C-C C[C@H](CCO)OS(=O)(=O)C(F)(F)F.C[C@H:20]([CH2:21]C[OH:10])OS(=O)(=O)C(F)(F)F>>C[C@H](CCO)OS(=O)(=O)C(F)(F)F.C[C@@H:20]([OH+:10]C[CH2-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8402

---

[H:29][C:1]([H:30])([H:31])[C@:3]([H:4])([C:7]([H:32])([H:33])[C:8]([H:34])([H:35])[O:9][H:36])[O:10][S:6](=[O:11])(=[O:5])[C:12]([F:13])([F:14])[F:15].[H:37][C:16]([H:38])([H:39])[C@:17]([H:18])([C:19]([H:40])([H:41])[C:20]([H:42])([H:43])[O:2][H:44])[O:21][S:22](=[O:23])(=[O:24])[C:25]([F:26])([F:27])[F:28]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '40\tsigma\t19\t2')
n_O > π^*_S=O C[C@H](CCO)O[S:20](=O)(=[O:21])C(F)(F)F.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>C[C@H](CCO)O[S:20](=O)(C(F)(F)F)([O-:21])[OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C[OH:10])[C@@H](C)OS(=O)(=O)C(F)(F)F.C[C@H](CCO)OS(=O)(=O)C(F)(F)F>>[H:20][OH+:10]C[CH-:21][C@@H](C)OS(=O)(=O)C(F)(F)F.C[C@H](CCO)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8402

---

[H:29][C:1]([H:30])([H:31])[C@:3]([H:4])([C:7]([H:32])([H:33])[C:8]([H:34])([H:35])[O:9][H:36])[O:10][S:6](=[O:11])(=[O:5])[C:12]([F:13])([F:14])[F:15].[H:37][C:16]([H:38])([H:39])[C@:17]([H:18])([C:19]([H:40])([H:41])[C:20]([H:42])([H:43])[O:2][H:44])[O:21][S:22](=[O:23])(=[O:24])[C:25]([F:26])([F:27])[F:28]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('12\tsigma\t13\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C[C@H](CCO)O[S:20](=O)(=[O:21])C(F)(F)F.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>C[C@H](CCO)O[S:20](=O)(C(F)(F)F)([O-:21])[OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_C-F > π^*_S=O C[C@H](CCO)O[S:20](=O)(=[O:21])[C:10]([F:11])(F)F.C[C@H](CCO)OS(=O)(=O)C(F)(F)F>>C[C@H](CCO)O[S:20](=[C:10](F)F)(=O)[O-:21].C[C@H](CCO)OS(=O)(=O)C(F)(F)F.[F+:11] 10,11=10,20;20,21=21
8402

---

[H:29][C:1]([H:30])([H:31])[C@:3]([H:4])([C:7]([H:32])([H:33])[C:8]([H:34])([H:35])[O:9][H:36])[O:10][S:6](=[O:11])(=[O:5])[C:12]([F:13])([F:14])[F:15].[H:37][C:16]([H:38])([H:39])[C@:17]([H:18])([C:19]([H:40])([H:41])[C:20]([H:42])([H:43])[O:2][H:44])[O:21][S:22](=[O:23])(=[O:24])[C:25]([F:26])([F:27])[F:28]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('36\tsigma\t9\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C[C@H](CCO)O[S:20](=O)(=[O:21])C(F)(F)F.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F>>C[C@H](CCO)O[S:20](=O)(C(F)(F)F)([O-:21])[OH+:10]CC[C@@H](C)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_H-O > π^*_S=O [H:10][O:11]CC[C@@H](C)O[S:20](=O)(=[O:21])C(F)(F)F.C[C@H](CCO)OS(=O)(=O)C(F)(F)F>>[H:10][S:20](=O)(C(F)(F)F)([O-:21])O[C@H](C)CC[O+:11].C[C@H](CCO)OS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21
8402

---

[H:30][C:1]([H:31])([H:32])[C@:3]([H:4])([C:7]([H:33])([H:34])[C:8]([H:35])([H:36])[O:2][H:37])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16].[C:17]([F:18])([F:19])([F:20])[S:21](=[O:22])(=[O:23])[O:24][S:6](=[O:25])(=[O:5])[C:26]([F:27])([F:28])[F:29]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '30\tsigma\t1\t2; 3\tsigma\t7\t2')
n_O > π^*_S=O C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>C[C@H](CC[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]([CH2:23]C[OH:10])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F>>[H:20][OH+:10]C[CH2-:23].[CH2:21]=[C@@H:22]OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8405

---

[H:30][C:1]([H:31])([H:32])[C@:3]([H:4])([C:7]([H:33])([H:34])[C:8]([H:35])([H:36])[O:2][H:37])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16].[C:17]([F:18])([F:19])([F:20])[S:21](=[O:22])(=[O:23])[O:24][S:6](=[O:25])(=[O:5])[C:26]([F:27])([F:28])[F:29]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('18\tsp3\tNone\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>C[C@H](CC[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_F > π^*_S=O C[C@H](CCO)OS(=O)(=O)C(F)(F)F.C([F:10])(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>C[C@H](CCO)OS(=O)(=O)C(F)(F)F.C1([F+:10][S:20](=O)(OS1(=O)=O)(C(F)(F)F)[O-:21])(F)F 10=20;20,21=21
8405

---

[H:30][C:1]([H:31])([H:32])[C@:3]([H:4])([C:7]([H:33])([H:34])[C:8]([H:35])([H:36])[O:2][H:37])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16].[C:17]([F:18])([F:19])([F:20])[S:21](=[O:22])(=[O:23])[O:24][S:6](=[O:25])(=[O:5])[C:26]([F:27])([F:28])[F:29]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('21\tsigma\t17\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>C[C@H](CC[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_S-C > π^*_S=O C[C@H](CCO)OS(=O)(=O)C(F)(F)F.[C:11](F)(F)(F)[S:10](=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>C[C@H](CCO)OS(=O)(=O)C(F)(F)F.[C+:11](F)(F)F.C(F)(F)(F)[S:20]1(=O)(O[S:10]1(=O)=O)[O-:21] 10,11=10,20;20,21=21
8405

---

[H:30][C:1]([H:31])([H:32])[C@:3]([H:4])([C:7]([H:33])([H:34])[C:8]([H:35])([H:36])[O:2][H:37])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16].[C:17]([F:18])([F:19])([F:20])[S:21](=[O:22])(=[O:23])[O:24][S:6](=[O:25])(=[O:5])[C:26]([F:27])([F:28])[F:29]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('22\tsp2\tNone\t2', '6\tpi\t5\t2')
n_O > π^*_S=O C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>C[C@H](CC[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > π^*_S=O C[C@H](CCO)OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=[O:10])(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>C[C@H](CCO)OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S1(=[O+:10][S:20](=O)(O1)(C(F)(F)F)[O-:21])=O 10=20;20,21=21
8405

---

[H:10030][C:10001]([H:10031])([H:10032])[C@:10003]([H:10004])([C:10007]([H:10033])([H:10034])[C:10008]([H:10035])([H:10036])[O:10002][H:10037])[O:10009][S:10010](=[O:10011])(=[O:10012])[C:10013]([F:10014])([F:10015])[F:10016].[H:30][C:1]([H:31])([H:32])[C@:3]([H:4])([C:7]([H:33])([H:34])[C:8]([H:35])([H:36])[O:2][H:37])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16].[C:17]([F:18])([F:19])([F:20])[S:21](=[O:22])(=[O:23])[O:24][S:6](=[O:25])(=[O:5])[C:26]([F:27])([F:28])[F:29]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10037\t2')
n_O > π^*_S=O C[C@H](CCO)OS(=O)(=O)C(F)(F)F.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>C[C@H](CCO)OS(=O)(=O)C(F)(F)F.C[C@H](CC[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]CC[C@@H](C)OS(=O)(=O)C(F)(F)F.C[C@H](CC[OH:10])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F>>[H-:21].C[C@H](CC[OH+:10][O:20]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8406

---

[H:44][C:32]1=[C:33]([C:34](=[N:3][C:35](=[C:36]1[H:48])[H:47])[H:46])[H:45].[H:41][C:8]([H:42])([H:43])[C@:6]([H:7])([C:5]([H:39])([H:40])[C:4]([H:37])([H:38])[O@@+:1]([H:2])[S:17](=[O:18])([C:19]([F:20])([F:21])[F:22])([O-:23])[O:24][S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '7\tsigma\t6\t2; 5\tsigma\t39\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][CH:22](C[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)[C@@:21]([H:20])(C)OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H-:23].[H:20][N+:10]1=CC=CC=C1.C[C@:21](=[CH:22]C[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8408

---

[H:44][C:32]1=[C:33]([C:34](=[N:3][C:35](=[C:36]1[H:48])[H:47])[H:46])[H:45].[H:41][C:8]([H:42])([H:43])[C@:6]([H:7])([C:5]([H:39])([H:40])[C:4]([H:37])([H:38])[O@@+:1]([H:2])[S:17](=[O:18])([C:19]([F:20])([F:21])[F:22])([O-:23])[O:24][S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '41\tsigma\t8\t2; 6\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]([CH2:23]C[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2-:23]C[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[CH2:21]=[C@@H:22]OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8408

---

[H:44][C:32]1=[C:33]([C:34](=[N:3][C:35](=[C:36]1[H:48])[H:47])[H:46])[H:45].[H:41][C:8]([H:42])([H:43])[C@:6]([H:7])([C:5]([H:39])([H:40])[C:4]([H:37])([H:38])[O@@+:1]([H:2])[S:17](=[O:18])([C:19]([F:20])([F:21])[F:22])([O-:23])[O:24][S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '8\tsigma\t6\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_C-C [CH3:20][C@H:21](CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[CH3:20][N+:10]1=CC=CC=C1.C(C[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)[C@@H-:21]OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8408

---

[H:44][C:32]1=[C:33]([C:34](=[N:3][C:35](=[C:36]1[H:48])[H:47])[H:46])[H:45].[H:41][C:8]([H:42])([H:43])[C@:6]([H:7])([C:5]([H:39])([H:40])[C:4]([H:37])([H:38])[O@@+:1]([H:2])[S:17](=[O:18])([C:19]([F:20])([F:21])[F:22])([O-:23])[O:24][S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '8\tsigma\t41\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20][C@H](CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H-:21].C1=CC=[N+:10](C=C1)[CH2:20][C@H](CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8408

---

[H:44][C:32]1=[C:33]([C:34](=[N:3][C:35](=[C:36]1[H:48])[H:47])[H:46])[H:45].[H:41][C:8]([H:42])([H:43])[C@:6]([H:7])([C:5]([H:39])([H:40])[C:4]([H:37])([H:38])[O@@+:1]([H:2])[S:17](=[O:18])([C:19]([F:20])([F:21])[F:22])([O-:23])[O:24][S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '20\tsigma\t19\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_F-C C[C@H](CC[O@@H+]S(=O)([C:21]([F:20])(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>C[C@H](CC[O@@H+]S(=O)([C-:21](F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=CC=[N+:10](C=C1)[F:20] 10=20;20,21=21
8408

---

[H:44][C:32]1=[C:33]([C:34](=[N:3][C:35](=[C:36]1[H:48])[H:47])[H:46])[H:45].[H:41][C:8]([H:42])([H:43])[C@:6]([H:7])([C:5]([H:39])([H:40])[C:4]([H:37])([H:38])[O@@+:1]([H:2])[S:17](=[O:18])([C:19]([F:20])([F:21])[F:22])([O-:23])[O:24][S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '45\tsigma\t33\t2; 32\tsigma\t44\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][C:22]1=[C:21](C=[N:10]C=C1)[H:20].C[C@H](CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F>>[H-:23].[H:20][N+:10]1=C[C:21]#[C:22]C=C1.C[C@H](CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8408

---

[H:44][C:32]1=[C:33]([C:34](=[N:3][C:35](=[C:36]1[H:48])[H:47])[H:46])[H:45].[H:41][C:8]([H:42])([H:43])[C@:6]([H:7])([C:5]([H:39])([H:40])[C:4]([H:37])([H:38])[O@@+:1]([H:2])[S:17](=[O:18])([C:19]([F:20])([F:21])[F:22])([O-:23])[O:24][S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '36\tpi\t35\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_C=C C[C@H](CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=CC=[N:10][CH:21]=[CH:20]1>>C[C@H](CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.[CH-:21]1[CH:20]2[N+:10]1=CC=C2 10=20;20,21=21
8408

---

[H:44][C:32]1=[C:33]([C:34](=[N:3][C:35](=[C:36]1[H:48])[H:47])[H:46])[H:45].[H:41][C:8]([H:42])([H:43])[C@:6]([H:7])([C:5]([H:39])([H:40])[C:4]([H:37])([H:38])[O@@+:1]([H:2])[S:17](=[O:18])([C:19]([F:20])([F:21])[F:22])([O-:23])[O:24][S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '36\tsigma\t48\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=C[N:10]=CC=C1.C[C@H](CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F>>[H-:21].C[C@H](CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=C[C:20]2=C[N+:10]2=C1 10=20;20,21=21
8408

---

[H:44][C:32]1=[C:33]([C:34](=[N:3][C:35](=[C:36]1[H:48])[H:47])[H:46])[H:45].[H:41][C:8]([H:42])([H:43])[C@:6]([H:7])([C:5]([H:39])([H:40])[C:4]([H:37])([H:38])[O@@+:1]([H:2])[S:17](=[O:18])([C:19]([F:20])([F:21])[F:22])([O-:23])[O:24][S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('36\tpi\t35\t2; 3\tpi\t34\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
π_N=C > π_C=C > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=C[CH:13]=[N:12][CH:11]=[CH:10]1>>[H:20][CH:10]1C=C[CH+:13][N:12]=[CH:11]1.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10,11=10,20;12,13=11,12;20,21=21
8408

---

[H:44][C:32]1=[C:33]([C:34](=[N:3][C:35](=[C:36]1[H:48])[H:47])[H:46])[H:45].[H:10041][C:10008]([H:10042])([H:10043])[C@:10006]([H:10007])([C:10005]([H:10039])([H:10040])[C:10004]([H:10037])([H:10038])[O@@+:10001]([H:10002])[S:10017](=[O:10018])([C:10019]([F:10020])([F:10021])[F:10022])([O-:10023])[O:10024][S:10025](=[O:10026])(=[O:10027])[C:10028]([F:10029])([F:10030])[F:10031])[O:10009][S:10010](=[O:10011])(=[O:10012])[C:10013]([F:10014])([F:10015])[F:10016].[H:41][C:8]([H:42])([H:43])[C@:6]([H:7])([C:5]([H:39])([H:40])[C:4]([H:37])([H:38])[O@@+:1]([H:2])[S:17](=[O:18])([C:19]([F:20])([F:21])[F:22])([O-:23])[O:24][S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10018\tpi\t10017\t2; 10001\tsigma\t10004\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C[C@H](CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_O-C > π_O=S > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C[C@H](C[CH2:13][O@@H+:12][S:11](=[O:10])(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H:20][O:10][S:11](=[OH+:12])(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C[C@H](C[CH2+:13])OS(=O)(=O)C(F)(F)F.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1 10,11=10,20;12,13=11,12;20,21=21
8410

---

[H:44][C:32]1=[C:33]([C:34](=[N:3][C:35](=[C:36]1[H:48])[H:47])[H:46])[H:45].[H:10041][C:10008]([H:10042])([H:10043])[C@:10006]([H:10007])([C:10005]([H:10039])([H:10040])[C:10004]([H:10037])([H:10038])[O@@+:10001]([H:10002])[S:10017](=[O:10018])([C:10019]([F:10020])([F:10021])[F:10022])([O-:10023])[O:10024][S:10025](=[O:10026])(=[O:10027])[C:10028]([F:10029])([F:10030])[F:10031])[O:10009][S:10010](=[O:10011])(=[O:10012])[C:10013]([F:10014])([F:10015])[F:10016].[H:41][C:8]([H:42])([H:43])[C@:6]([H:7])([C:5]([H:39])([H:40])[C:4]([H:37])([H:38])[O@@+:1]([H:2])[S:17](=[O:18])([C:19]([F:20])([F:21])[F:22])([O-:23])[O:24][S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10018\tpi\t10017\t2; 10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C[C@H](CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_O-H > π_O=S > σ^*_H-O [H:13][O@+:12](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)[S:11](=[O:10])(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H+:13].[H:20][O:10][S:11](=[O+:12]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1 10,11=10,20;12,13=11,12;20,21=21
8410

---

[H:44][C:32]1=[C:33]([C:34](=[N:3][C:35](=[C:36]1[H:48])[H:47])[H:46])[H:45].[H:10041][C:10008]([H:10042])([H:10043])[C@:10006]([H:10007])([C:10005]([H:10039])([H:10040])[C:10004]([H:10037])([H:10038])[O@@+:10001]([H:10002])[S:10017](=[O:10018])([C:10019]([F:10020])([F:10021])[F:10022])([O-:10023])[O:10024][S:10025](=[O:10026])(=[O:10027])[C:10028]([F:10029])([F:10030])[F:10031])[O:10009][S:10010](=[O:10011])(=[O:10012])[C:10013]([F:10014])([F:10015])[F:10016].[H:41][C:8]([H:42])([H:43])[C@:6]([H:7])([C:5]([H:39])([H:40])[C:4]([H:37])([H:38])[O@@+:1]([H:2])[S:17](=[O:18])([C:19]([F:20])([F:21])[F:22])([O-:23])[O:24][S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10018\tpi\t10017\t2; 10001\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C[C@H](CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > π_O=S > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C[C@H](CC[O@@H+:12][S:11](=[O:10])(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H:20][O:10][S:11](=[O@H+2:12]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1 10,11=10,20;12=11;20,21=21
8410

---

[H:30][C:4]([H:31])([H:32])[C@:5]([H:6])([C:7]([H:33])([H:34])[C:8]([H:35])([H:36])[O:9][S:1](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:2])[O:3][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21])[O:22][S:23](=[O:24])(=[O:25])[C:26]([F:27])([F:28])[F:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '30\tsigma\t4\t2; 5\tsigma\t7\t2')
n_O > σ^*_S-O C[C@H](CCO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F>>C[C@H](CCO[S:20](=O)(=[O:10])C(F)(F)F)OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]([CH2:23]COS(=O)(C(F)(F)F)([O-:10])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F>>[H:20][O:10]S(=O)(C(F)(F)F)(OC[CH2-:23])OS(=O)(=O)C(F)(F)F.[CH2:21]=[C@@H:22]OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8411

---

[H:30][C:4]([H:31])([H:32])[C@:5]([H:6])([C:7]([H:33])([H:34])[C:8]([H:35])([H:36])[O:9][S:1](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:2])[O:3][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21])[O:22][S:23](=[O:24])(=[O:25])[C:26]([F:27])([F:28])[F:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('18\tsigma\t19\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O C[C@H](CCO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F>>C[C@H](CCO[S:20](=O)(=[O:10])C(F)(F)F)OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-F > σ^*_S-O C[C@H](CCO[S:20](=O)(C(F)(F)F)([O-])[O:21]S(=O)(=O)[C:10]([F:11])(F)F)OS(=O)(=O)C(F)(F)F>>C[C@H](CCO[S:20](=O)(C(F)(F)F)([C:10](F)(F)S(=O)(=O)[O-:21])[O-])OS(=O)(=O)C(F)(F)F.[F+:11] 10,11=10,20;20,21=21
8411

---

[H:30][C:4]([H:31])([H:32])[C@:5]([H:6])([C:7]([H:33])([H:34])[C:8]([H:35])([H:36])[O:9][S:1](=[O:10])([C:11]([F:12])([F:13])[F:14])([O-:2])[O:3][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21])[O:22][S:23](=[O:24])(=[O:25])[C:26]([F:27])([F:28])[F:29]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('35\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O C[C@H](CCO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F>>C[C@H](CCO[S:20](=O)(=[O:10])C(F)(F)F)OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_S-O [H:10][CH:11](C[C@@H](C)OS(=O)(=O)C(F)(F)F)O[S:20](=O)(C(F)(F)F)([O-])[O:21]S(=O)(=O)C(F)(F)F>>[H:10][S:20](=O)(C(F)(F)F)([O-])O[CH+:11]C[C@@H](C)OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
8411

---

[H:44][C:32]1=[C:33]([C:34](=[N:3][C:35](=[C:36]1[H:48])[H:47])[H:46])[H:45].[H:41][C:8]([H:42])([H:43])[C@:6]([H:7])([C:5]([H:39])([H:40])[C:4]([H:37])([H:38])[O@+:1]([H:2])[S:17](=[O:18])([C:19]([F:20])([F:21])[F:22])([O-:23])[O:24][S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '37\tsigma\t4\t2; 5\tsigma\t6\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C@@H:23](C)OS(=O)(=O)C(F)(F)F)[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H-:23]OS(=O)(=O)C(F)(F)F.[CH2:22]=[CH:21][O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8414

---

[H:44][C:32]1=[C:33]([C:34](=[N:3][C:35](=[C:36]1[H:48])[H:47])[H:46])[H:45].[H:41][C:8]([H:42])([H:43])[C@:6]([H:7])([C:5]([H:39])([H:40])[C:4]([H:37])([H:38])[O@+:1]([H:2])[S:17](=[O:18])([C:19]([F:20])([F:21])[F:22])([O-:23])[O:24][S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_C-H [H:21][C@@:20](C)(CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H-:21].C[C@:20](CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)([N+:10]1=CC=CC=C1)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8414

---

[H:44][C:32]1=[C:33]([C:34](=[N:3][C:35](=[C:36]1[H:48])[H:47])[H:46])[H:45].[H:41][C:8]([H:42])([H:43])[C@:6]([H:7])([C:5]([H:39])([H:40])[C:4]([H:37])([H:38])[O@+:1]([H:2])[S:17](=[O:18])([C:19]([F:20])([F:21])[F:22])([O-:23])[O:24][S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10\tsigma\t13\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_S-C C[C@H](CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)O[S:20](=O)(=O)[C:21](F)(F)F.C1=CC=[N:10]C=C1>>C[C@H](CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)O[S:20](=O)(=O)[N+:10]1=CC=CC=C1.[C-:21](F)(F)F 10=20;20,21=21
8414

---

[H:44][C:32]1=[C:33]([C:34](=[N:3][C:35](=[C:36]1[H:48])[H:47])[H:46])[H:45].[H:41][C:8]([H:42])([H:43])[C@:6]([H:7])([C:5]([H:39])([H:40])[C:4]([H:37])([H:38])[O@+:1]([H:2])[S:17](=[O:18])([C:19]([F:20])([F:21])[F:22])([O-:23])[O:24][S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '19\tsigma\t17\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_C-S C[C@H](CC[O@H+][S:21](=O)([C:20](F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>C[C@H](CC[O@H+][S-:21](=O)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=CC=[N+:10](C=C1)[C:20](F)(F)F 10=20;20,21=21
8414

---

[H:44][C:32]1=[C:33]([C:34](=[N:3][C:35](=[C:36]1[H:48])[H:47])[H:46])[H:45].[H:41][C:8]([H:42])([H:43])[C@:6]([H:7])([C:5]([H:39])([H:40])[C:4]([H:37])([H:38])[O@+:1]([H:2])[S:17](=[O:18])([C:19]([F:20])([F:21])[F:22])([O-:23])[O:24][S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '35\tsigma\t47\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=CC=CC=[N:10]1.C[C@H](CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F>>[H-:21].C[C@H](CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=CC=[N+:10]=[C:20]=C1 10=20;20,21=21
8414

---

[H:44][C:32]1=[C:33]([C:34](=[N:3][C:35](=[C:36]1[H:48])[H:47])[H:46])[H:45].[H:41][C:8]([H:42])([H:43])[C@:6]([H:7])([C:5]([H:39])([H:40])[C:4]([H:37])([H:38])[O@+:1]([H:2])[S:17](=[O:18])([C:19]([F:20])([F:21])[F:22])([O-:23])[O:24][S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '47\tsigma\t35\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=CC=CC=[N:10]1.C[C@H](CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F>>[H:20][N+:10]1=CC=CC=[C-:21]1.C[C@H](CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8414

---

[H:44][C:32]1=[C:33]([C:34](=[N:3][C:35](=[C:36]1[H:48])[H:47])[H:46])[H:45].[H:41][C:8]([H:42])([H:43])[C@:6]([H:7])([C:5]([H:39])([H:40])[C:4]([H:37])([H:38])[O@+:1]([H:2])[S:17](=[O:18])([C:19]([F:20])([F:21])[F:22])([O-:23])[O:24][S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t10\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_O-S > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)[O:10][S:11](=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H:20][O:10][C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1.C(F)(F)(F)[S+:11](=O)=O 10,11=10,20;20,21=21
8414

---

[H:44][C:32]1=[C:33]([C:34](=[N:3][C:35](=[C:36]1[H:48])[H:47])[H:46])[H:45].[H:41][C:8]([H:42])([H:43])[C@:6]([H:7])([C:5]([H:39])([H:40])[C:4]([H:37])([H:38])[O@+:1]([H:2])[S:17](=[O:18])([C:19]([F:20])([F:21])[F:22])([O-:23])[O:24][S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('47\tsigma\t35\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CC=CC=N1.[H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F>>[H:10][H:20].C[C@H](CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C1=CC=N[C+:11]=C1 10,11=10,20;20,21=21
8414

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '1\tsigma\t35\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]c1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO>>[H-:21].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.C[C@@H]1CC[OH+:10][CH2:20]c2ccc(cc2)S(=O)(=O)O1 10=20;20,21=21
8417

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '7\tsigma\t39\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cc(ccc1S(=O)(=O)O[C@H](C)CC[OH:10])C.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO>>[H-:21].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.Cc1ccc2[c:20](c1)[OH+:10]CC[C@H](OS2(=O)=O)C 10=20;20,21=21
8417

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '10\tpi\t3\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
n_O > π^*_C-C C[c:21]1ccc(c[cH:20]1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO>>C[c-:21]=cc=c1c[cH:20][OH+:10]CC[C@H](OS1(=O)=O)C.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO 10=20;20,21=21
8417

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '14\tsigma\t11\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
n_O > σ^*_O-S Cc1ccc(cc1)[S:21](=O)(=O)[O:20][C@H](C)CC[OH:10].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO>>Cc1ccc(cc1)[S-:21](=O)=O.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.C[C@@H]1CC[OH+:10][O:20]1 10=20;20,21=21
8417

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21](C)(CC[OH:10])OS(=O)(=O)c1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO>>[H:20][OH+:10]CC[C@@-:21](C)OS(=O)(=O)c1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO 10=20;20,21=21
8417

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '47\tsigma\t19\t2; 18\tsigma\t15\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C@@H:23](C)OS(=O)(=O)c1ccc(cc1)C)[OH:10].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO>>[H:20][OH+:10][CH:21]=[CH2:22].C[C@H-:23]OS(=O)(=O)c1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO 10=20;20,21=21,22;22,23=23
8417

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '19\tsigma\t47\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)[OH:10].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO>>[H-:21].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)C[CH:20]=[OH+:10] 10=20;20,21=21
8417

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '21\tsigma\t22\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
n_O > σ^*_C:C Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].C[c:20]1[cH:21]cc(cc1)S(=O)(=O)O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][c:20]2([cH-:21]cc(cc2)S(=O)(=O)O[C@H](C)CCO)C 10=20;20,21=21
8417

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '28\tsigma\t29\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
n_O > σ^*_O-C Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)S(=O)(=O)[O:20][C@H:21](C)CCO>>C[C@@H-:21]CCO.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][O:20]S(=O)(=O)c2ccc(cc2)C 10=20;20,21=21
8417

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('15\tsigma\t14\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
σ_C-O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)[O:11][C@H:10](C)CCO.Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)[O+:11].Cc1ccc(cc1)[S:20](=O)([C@H:10](C)CCO)([O-:21])O[C@H](C)CCO 10,11=10,20;20,21=21
8417

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('15\tsigma\t18\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
σ_C-C > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H:10](C)[CH2:11]CO.Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H:10](C)[S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO.[CH2+:11]CO 10,11=10,20;20,21=21
8417

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('18\tsigma\t15\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
σ_C-C > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H:11](C)[CH2:10]CO.Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>C[C@H+:11]OS(=O)(=O)c1ccc(cc1)C.Cc1ccc(cc1)[S:20](=O)([CH2:10]CO)([O-:21])O[C@H](C)CCO 10,11=10,20;20,21=21
8417

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('30\tsigma\t29\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
σ_H-C > π^*_S=O [H:10][C@@:11](C)(CCO)O[S:20](=O)(=[O:21])c1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO>>[H:10][S:20](=O)(c1ccc(cc1)C)([O-:21])O[C@+:11](C)CCO.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO 10,11=10,20;20,21=21
8417

---

[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('32\tsigma\t33\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
σ_C-C > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)[CH2:10][CH2:11]O>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.Cc1ccc(cc1)[S:20]2(=O)([CH2:10][C@H](O2)C)[O-:21].[CH2+:11]O 10,11=10,20;20,21=21
8417

---

[H:10053][c:10022]1[c:10023]([c:10024]([c:10025]([c:10026]([c:10021]1[C:10020]([H:10050])([H:10051])[H:10052])[H:10056])[H:10055])[S:10006](=[O:10027])(=[O:10005])[O:10028][C@:10029]([H:10030])([C:10031]([H:10057])([H:10058])[H:10059])[C:10032]([H:10060])([H:10061])[C:10033]([H:10062])([H:10063])[O:10034][H:10064])[H:10054].[H:38][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:35])([H:36])[H:37])[H:41])[H:40])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:42])([H:43])[H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[O:2][H:49])[H:39].[H:53][c:22]1[c:23]([c:24]([c:25]([c:26]([c:21]1[C:20]([H:50])([H:51])[H:52])[H:56])[H:55])[S:6](=[O:27])(=[O:5])[O:28][C@:29]([H:30])([C:31]([H:57])([H:58])[H:59])[C:32]([H:60])([H:61])[C:33]([H:62])([H:63])[O:34][H:64])[H:54]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('10023\tpi\t10024\t2; 10006\tpi\t10027\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(c2ccc(cc2)C)([O-:21])O[C@H](C)CCO 10=20;20,21=21
π_S=O > π_C:C > π^*_S=O Cc1c[cH:10][c:11](cc1)[S:12](=[O:13])(=O)O[C@H](C)CCO.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.Cc1ccc(cc1)[S:20](=O)(=[O:21])O[C@H](C)CCO>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.Cc1ccc(cc1)[S:20](=O)([cH:10]2cc(cc[c:11]2=[S:12](=O)([O+:13])O[C@H](C)CCO)C)([O-:21])O[C@H](C)CCO 10,11=10,20;12,13=11,12;20,21=21
8419

---

[H:36][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:2][H:47])[H:37].[C:20]([F:21])([F:22])([F:23])[S:24](=[O:25])(=[O:26])[O:27][S:6](=[O:28])(=[O:5])[C:29]([F:30])([F:31])[F:32]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '7\tpi\t4\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > π^*_C-C Cc1[cH:21][cH:20]c(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F>>[cH-:21]=c(C)c=cc1[cH:20][OH+:10]CC[C@H](OS1(=O)=O)C.C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8420

---

[H:36][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:2][H:47])[H:37].[C:20]([F:21])([F:22])([F:23])[S:24](=[O:25])(=[O:26])[O:27][S:6](=[O:28])(=[O:5])[C:29]([F:30])([F:31])[F:32]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '12\tpi\t11\t2; 8\tsigma\t7\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > π^*_O=S > σ^*_C:C Cc1c[cH:23][c:22](cc1)[S:21](=[O:20])(=O)O[C@H](C)CC[OH:10].C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F>>Cc1c[cH-:23][c:22](=[S:21]2(=O)O[C@@H](CC[OH+:10][O:20]2)C)cc1.C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8420

---

[H:36][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:2][H:47])[H:37].[C:20]([F:21])([F:22])([F:23])[S:24](=[O:25])(=[O:26])[O:27][S:6](=[O:28])(=[O:5])[C:29]([F:30])([F:31])[F:32]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '40\tsigma\t17\t2; 15\tsigma\t18\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]([CH2:23]C[OH:10])OS(=O)(=O)c1ccc(cc1)C.C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F>>[H:20][OH+:10]C[CH2-:23].Cc1ccc(cc1)S(=O)(=O)O[C@@H:22]=[CH2:21].C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8420

---

[H:36][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:2][H:47])[H:37].[C:20]([F:21])([F:22])([F:23])[S:24](=[O:25])(=[O:26])[O:27][S:6](=[O:28])(=[O:5])[C:29]([F:30])([F:31])[F:32]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('2\tsp3\tNone\t2', '20\tsigma\t24\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > σ^*_C-S Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].[C:20](F)(F)(F)[S:21](=O)(=O)OS(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][C:20](F)(F)F.C(F)(F)(F)S(=O)(=O)O[S-:21](=O)=O 10=20;20,21=21
8420

---

[H:36][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:2][H:47])[H:37].[C:20]([F:21])([F:22])([F:23])[S:24](=[O:25])(=[O:26])[O:27][S:6](=[O:28])(=[O:5])[C:29]([F:30])([F:31])[F:32]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('8\tpi\t9\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
π_C-C > π^*_S=O Cc1cc[c:10]([cH:11]c1)S(=O)(=O)O[C@H](C)CCO.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>[cH+:11]=cc(=cc=[c:10](S(=O)(=O)O[C@H](C)CCO)[S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F)C 10,11=10,20;20,21=21
8420

---

[H:36][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:2][H:47])[H:37].[C:20]([F:21])([F:22])([F:23])[S:24](=[O:25])(=[O:26])[O:27][S:6](=[O:28])(=[O:5])[C:29]([F:30])([F:31])[F:32]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('12\tpi\t11\t2; 8\tpi\t9\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
π_C-C > π_O=S > π^*_S=O Cc1cc[c:12]([cH:13]c1)[S:11](=[O:10])(=O)O[C@H](C)CCO.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>[cH+:13]=cc(=cc=[c:12]=[S:11](=O)(O[C@H](C)CCO)[O:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F)C 10,11=10,20;12,13=11,12;20,21=21
8420

---

[H:36][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:2][H:47])[H:37].[C:20]([F:21])([F:22])([F:23])[S:24](=[O:25])(=[O:26])[O:27][S:6](=[O:28])(=[O:5])[C:29]([F:30])([F:31])[F:32]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('9\tsigma\t10\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_C:C > π^*_S=O Cc1ccc([cH:10][cH:11]1)S(=O)(=O)O[C@H](C)CCO.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>Cc1ccc([cH:10]([cH+:11]1)[S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F)S(=O)(=O)O[C@H](C)CCO 10,11=10,20;20,21=21
8420

---

[H:36][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:2][H:47])[H:37].[C:20]([F:21])([F:22])([F:23])[S:24](=[O:25])(=[O:26])[O:27][S:6](=[O:28])(=[O:5])[C:29]([F:30])([F:31])[F:32]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('25\tpi\t24\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
π_O=S > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.C(F)(F)(F)[S:11](=[O:10])(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.C(F)(F)(F)[S+:11]1(=O)[O:10][S:20](=O)(O1)(C(F)(F)F)[O-:21] 10,11=10,20;20,21=21
8420

---

[H:36][c:4]1[c:7]([c:8]([c:9]([c:10]([c:3]1[C:1]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:2][H:47])[H:37].[C:20]([F:21])([F:22])([F:23])[S:24](=[O:25])(=[O:26])[O:27][S:6](=[O:28])(=[O:5])[C:29]([F:30])([F:31])[F:32]
('2\tsp3\tNone\t2', '6\tpi\t5\t2') ('30\tsp3\tNone\t2', '6\tpi\t5\t2')
n_O > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH:10].C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[OH+:10][S:20](=O)(C(F)(F)F)([O-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_F > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.C(F)(F)(F)S(=O)(=O)O[S:20](=O)(=[O:21])C([F:10])(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO.C1([F+:10][S:20]1(=O)([O-:21])OS(=O)(=O)C(F)(F)F)(F)F 10=20;20,21=21
8420

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '21\tpi\t20\t2; 1\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_O=S > σ^*_O-H [H:23][O@+:22](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)[S:21](=[O:20])(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H-:23].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O+:22]=[S:21](C(F)(F)F)([O-])([O:20][N+:10]2=CC=CC=C2)OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8423

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '1\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_O-C Cc1ccc(cc1)S(=O)(=O)O[C@H](C)C[CH2:21][O@@H+:20]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)C[CH2-:21].C1=CC=[N+:10](C=C1)[O@H+:20]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8423

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_S-O Cc1ccc(cc1)[S:20](=O)(=O)[O:21][C@H](C)CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>Cc1ccc(cc1)[S:20](=O)(=O)[N+:10]2=CC=CC=C2.C[C@H](CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)[O-:21] 10=20;20,21=21
8423

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '15\tpi\t14\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_C-C Cc1[cH:20][cH:21]c(cc1)S(=O)(=O)O[C@H](C)CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[cH-:21]=c(c=cc(=[cH:20][N+:10]1=CC=CC=C1)C)S(=O)(=O)O[C@H](C)CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8423

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '51\tsigma\t19\t2; 16\tpi\t17\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C > π^*_C-C [H:20][CH2:21][c:22]1ccc(c[cH:23]1)S(=O)(=O)O[C@H](C)CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[cH-:23]=cc(=cc=[c:22]=[CH2:21])S(=O)(=O)O[C@H](C)CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8423

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '17\tpi\t16\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_C-C C[c:21]1ccc(c[cH:20]1)S(=O)(=O)O[C@H](C)CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>C[c-:21]=cc=c(c=[cH:20][N+:10]1=CC=CC=C1)S(=O)(=O)O[C@H](C)CC[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8423

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '20\tpi\t21\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_S=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@@H+][S:20](=[O:21])(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@@H+][S:20](C(F)(F)F)([N+:10]2=CC=CC=C2)([O-:21])([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8423

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '27\tsigma\t20\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_O-S Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@@H+][S:21](=O)(C(F)(F)F)([O-])[O:20]S(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@@H+][S-:21](=O)(C(F)(F)F)[O-].C1=CC=[N+:10](C=C1)[O:20]S(=O)(=O)C(F)(F)F 10=20;20,21=21
8423

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '42\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21](C[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)[C@@H](C)OS(=O)(=O)c1ccc(cc1)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)[CH-:21]C[O@@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8423

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('18\tpi\t13\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)[c:11]1ccc(c[cH:10]1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H:20][cH:10]=cc(=cc=[c+:11]S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)C.C1=CC=NC=C1 10,11=10,20;20,21=21
8423

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('21\tpi\t20\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
π_O=S > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)[S:11](=[O:10])(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H:20][O:10][S+:11](C(F)(F)F)([O-])([O:21]CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1 10,11=10,20;20,21=21
8423

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('32\tsigma\t31\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_F-C > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)[C:11]([F:10])(F)F.C1=CC=NC=C1>>[H:20][F:10].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)[C+:11](F)F.C1=CC=NC=C1 10,11=10,20;20,21=21
8423

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('32\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_F > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C([F:10])(F)F.C1=CC=NC=C1>>[H:20][F+:10]C(F)(F)S(=O)(=O)OS(=O)(C(F)(F)F)([O-])[O:21]CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C.C1=CC=NC=C1 10=20;20,21=21
8423

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('36\tpi\t35\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[CH:11]1=[CH:10]C=NC=C1>>[H:20][CH:10]1C=NC=C[CH+:11]1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21
8423

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('37\tpi\t3\t2; 38\tsigma\t57\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_C-H > π_C=N > σ^*_H-O [H:13][C:12]1=CC=C[CH:10]=[N:11]1.[H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F>>[H+:13].[H:20][CH:10]1C=CC=[C:12]=[N:11]1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10,11=10,20;12,13=11,12;20,21=21
8423

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('36\tpi\t35\t2; 39\tsigma\t58\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][C:12]1=CN=C[CH:10]=[CH:11]1.[H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CN=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10,11=10,20;12,13=11,12;20,21=21
8423

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('48\tsigma\t15\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cc(ccc1C)S(=O)(=O)O[C@H](C)CC[O@@+:21]([H:20])S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H:10][H:20].Cc1ccc(c[c+:11]1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1 10,11=10,20;20,21=21
8423

---

[H:36][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:20][S:1](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:2])[O:3][S:26](=[O:27])(=[O:28])[C:29]([F:30])([F:31])[F:32])[H:37]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '36\tsigma\t6\t2; 5\tpi\t10\t2')
n_O > σ^*_S-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1cc(c[cH:23][c:22]1C)S(=O)(=O)O[C@H](C)CCOS(=O)(C(F)(F)F)([O-:10])OS(=O)(=O)C(F)(F)F>>[H:20][O:10]S(=O)(C(F)(F)F)(OCC[C@@H](C)OS(=O)(=O)c(=c[c:21]=[c:22]C)c=[cH-:23])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8426

---

[H:36][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:20][S:1](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:2])[O:3][S:26](=[O:27])(=[O:28])[C:29]([F:30])([F:31])[F:32])[H:37]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '37\tsigma\t7\t2; 6\tsigma\t5\t2')
n_O > σ^*_S-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][c:23](ccc1S(=O)(=O)O[C@H](C)CCOS(=O)(C(F)(F)F)([O-:10])OS(=O)(=O)C(F)(F)F)C>>[H:20][O:10]S(=O)(C(F)(F)F)(OCC[C@@H](C)OS(=O)(=O)c1c[cH][c-:23]([cH:22][c:21]1)C)OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8426

---

[H:36][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:20][S:1](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:2])[O:3][S:26](=[O:27])(=[O:28])[C:29]([F:30])([F:31])[F:32])[H:37]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t18\t2')
n_O > σ^*_S-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C Cc1ccc(cc1)S(=O)(=O)O[C@H:20](C)[CH2:21]COS(=O)(C(F)(F)F)([O-:10])OS(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@@H:20](C)[O:10]S(=O)(C(F)(F)F)(OC[CH2-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8426

---

[H:36][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:20][S:1](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:2])[O:3][S:26](=[O:27])(=[O:28])[C:29]([F:30])([F:31])[F:32])[H:37]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t19\t2')
n_O > σ^*_S-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C Cc1ccc(cc1)S(=O)(=O)O[C@H](C)[CH2:20][CH2:21]OS(=O)(C(F)(F)F)([O-:10])OS(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)[CH2:20][O:10]S(=O)(C(F)(F)F)(O[CH2-:21])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8426

---

[H:36][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:20][S:1](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:2])[O:3][S:26](=[O:27])(=[O:28])[C:29]([F:30])([F:31])[F:32])[H:37]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t43\t2')
n_O > σ^*_S-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](COS(=O)(C(F)(F)F)([O-:10])OS(=O)(=O)C(F)(F)F)[C@@H](C)OS(=O)(=O)c1ccc(cc1)C>>[H-:21].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)[CH:20]2COS(=O)([O:10]2)(C(F)(F)F)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8426

---

[H:36][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:20][S:1](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:2])[O:3][S:26](=[O:27])(=[O:28])[C:29]([F:30])([F:31])[F:32])[H:37]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tsigma\t19\t2')
n_O > σ^*_S-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-C Cc1ccc(cc1)S(=O)(=O)O[C@H](C)C[CH2:21][O:20]S(=O)(C(F)(F)F)([O-:10])OS(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)C[CH2-:21].C(F)(F)(F)S(=O)(=O)OS1(=O)([O:20][O:10]1)C(F)(F)F 10=20;20,21=21
8426

---

[H:36][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:20][S:1](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:2])[O:3][S:26](=[O:27])(=[O:28])[C:29]([F:30])([F:31])[F:32])[H:37]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_S-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-S Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:21](=O)(C(F)(F)F)([O-:10])[O:20]S(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S-:21](=O)(C(F)(F)F)[O:10][O:20]S(=O)(=O)C(F)(F)F 10=20;20,21=21
8426

---

[H:36][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:20][S:1](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:2])[O:3][S:26](=[O:27])(=[O:28])[C:29]([F:30])([F:31])[F:32])[H:37]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '27\tpi\t26\t2')
n_O > σ^*_S-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=S Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCOS(=O)(C(F)(F)F)([O-:10])O[S:21](=[O:20])(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCOS2(=O)([O:10][O:20][S-:21](=O)(O2)C(F)(F)F)C(F)(F)F 10=20;20,21=21
8426

---

[H:36][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:20][S:1](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:2])[O:3][S:26](=[O:27])(=[O:28])[C:29]([F:30])([F:31])[F:32])[H:37]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tpi\t6\t2; 5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_S-O [CH3:13][c:12]1[cH:11][cH:10]c(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(C(F)(F)F)([O-])[O:21]S(=O)(=O)C(F)(F)F>>[CH3+:13].[cH:11]=[c:12]c=cc1[cH:10][S:20](=O)(OCC[C@H](OS1(=O)=O)C)(C(F)(F)F)[O-].C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
8426

---

[H:36][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:20][S:1](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:2])[O:3][S:26](=[O:27])(=[O:28])[C:29]([F:30])([F:31])[F:32])[H:37]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('18\tsigma\t43\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_S-O [H:11][CH:10](CO[S:20](=O)(C(F)(F)F)([O-])[O:21]S(=O)(=O)C(F)(F)F)[C@@H](C)OS(=O)(=O)c1ccc(cc1)C>>[H+:11].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)[CH:10]2CO[S:20]2(=O)(C(F)(F)F)[O-].C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
8426

---

[H:36][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:20][S:1](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:2])[O:3][S:26](=[O:27])(=[O:28])[C:29]([F:30])([F:31])[F:32])[H:37]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('19\tsigma\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_S-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)C[CH2:10][O:11][S:20](=O)(C(F)(F)F)([O-])[O:21]S(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)C[CH2:10][S:20](=O)(C(F)(F)F)([O-])[O+:11].C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
8426

---

[H:36][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:20][S:1](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:2])[O:3][S:26](=[O:27])(=[O:28])[C:29]([F:30])([F:31])[F:32])[H:37]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('23\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_F > σ^*_S-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(C([F:10])(F)F)([O-])[O:21]S(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20]2(=O)(C([F+:10]2)(F)F)[O-].C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
8426

---

[H:36][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:33])([H:34])[H:35])[H:39])[H:38])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:40])([H:41])[H:42])[C:18]([H:43])([H:44])[C:19]([H:45])([H:46])[O:20][S:1](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:2])[O:3][S:26](=[O:27])(=[O:28])[C:29]([F:30])([F:31])[F:32])[H:37]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('27\tpi\t26\t2', '1\tsigma\t3\t2')
n_O > σ^*_S-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(C(F)(F)F)([O-:10])[O:21]S(=O)(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(=[O:10])C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
π_O=S > σ^*_S-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(C(F)(F)F)([O-])[O:21][S:11](=[O:10])(=O)C(F)(F)F>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCO[S:20](=O)(C(F)(F)F)([O-])[O:10][S+:11](=O)(C(F)(F)F)[O-:21] 10,11=10,20;20,21=21
8426

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_C-H [H:21][C@@:20](C)(CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)OS(=O)(=O)c1ccc(cc1)C.C1=CC=[N:10]C=C1>>[H-:21].Cc1ccc(cc1)S(=O)(=O)O[C@@:20](C)(CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)[N+:10]2=CC=CC=C2 10=20;20,21=21
8429

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '44\tsigma\t8\t2; 6\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@H:22](CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)[O:23]S(=O)(=O)c1ccc(cc1)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)[O-:23].[CH2:21]=[C@@H:22]CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8429

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '14\tsigma\t13\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_C:C Cc1c[cH:20][c:21](cc1)S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>Cc1cc[c-:21]([cH:20](c1)[N+:10]2=CC=CC=C2)S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8429

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '51\tsigma\t19\t2; 16\tpi\t17\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C > π^*_C-C [H:20][CH2:21][c:22]1ccc(c[cH:23]1)S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[cH-:23]=cc(=cc=[c:22]=[CH2:21])S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8429

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '16\tpi\t17\t2; 18\tpi\t13\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_C-C > π^*_C-C C[c:20]1cc[c:23]([cH:22][cH:21]1)S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[cH:22]=[cH:21].C[c:20](=cc=[c-:23]S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F)[N+:10]1=CC=CC=C1 10=20;20,21=21,22;22,23=23
8429

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '55\tsigma\t36\t2; 35\tsigma\t39\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C[N:10]=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F>>[H:20][N+:10](=C[C:21]#[CH:22])C=[CH-:23].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8429

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '58\tsigma\t39\t2; 35\tpi\t36\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=C[N:10]=C[CH:23]=[CH:22]1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F>>[H:20][N+:10]1=C[CH-:23][CH:22]=[C:21]=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8429

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '55\tsigma\t36\t2; 35\tsigma\t54\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][C:22]1=[C:21](C=[N:10]C=C1)[H:20].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F>>[H-:23].[H:20][N+:10]1=C[C:21]#[C:22]C=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
8429

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '39\tsigma\t35\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_C-C Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[CH:21]1=CC=[N:10]C=[CH:20]1>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.[CH-:21]=CC=[N+:10]1C=[CH:20]1 10=20;20,21=21
8429

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '58\tsigma\t39\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=C[N:10]=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F>>[H:20][N+:10]1=CC=C[C-:21]=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O@H+]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
8429

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]([CH2:11][CH2:10][C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H:20][CH2:10][C@@H](C)OS(=O)(=O)c1ccc(cc1)C.[CH2+:11][O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1 10,11=10,20;20,21=21
8429

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tpi\t10\t2; 13\tsigma\t14\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_C:C > π_O=S > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)O[S:11](=[O:10])(=O)[c:12]1[cH:13]cc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H:20][O:10][S:11](=[c:12]1ccc(c[cH+:13]1)C)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1 10,11=10,20;12,13=11,12;20,21=21
8429

---

[H:48][c:15]1[c:14]([c:13]([c:18]([c:17]([c:16]1[C:19]([H:51])([H:52])[H:53])[H:49])[H:50])[S:10](=[O:11])(=[O:12])[O:9][C@:6]([H:7])([C:8]([H:44])([H:45])[H:46])[C:5]([H:42])([H:43])[C:4]([H:40])([H:41])[O@+:1]([H:2])[S:20](=[O:21])([C:22]([F:23])([F:24])[F:25])([O-:26])[O:27][S:28](=[O:29])(=[O:30])[C:31]([F:32])([F:33])[F:34])[H:47].[H:54][C:35]1=[C:36]([C:37](=[N:3][C:38](=[C:39]1[H:58])[H:57])[H:56])[H:55]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('14\tpi\t15\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O@@+:21](CC[C@@H](C)OS(=O)(=O)c1[cH:10][cH:11]c(cc1)C)S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H:20][cH:10]=c(c=cc(=[cH+:11])C)S(=O)(=O)O[C@H](C)CC[O:21]S(=O)(C(F)(F)F)([O-])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1 10,11=10,20;20,21=21
8429

---

[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O:5][Si:1]([C:6]([H:14])([H:15])[H:16])([C:7]([H:17])([H:18])[H:19])[C:8]([H:20])([H:21])[H:22].[F-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '9\tsigma\t3\t2; 4\tsigma\t5\t2')
n_F > p_Si CCO[Si:20](C)(C)C.[F-:10]>>CCO[Si-:20](C)(C)(C)[F:10] 10=20
n_F > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23][Si](C)(C)C.[F-:10]>>[H:20][F:10].C[Si](C)(C)[O-:23].[CH2:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
8432

---

[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O:5][Si:1]([C:6]([H:14])([H:15])[H:16])([C:7]([H:17])([H:18])[H:19])[C:8]([H:20])([H:21])[H:22].[F-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '14\tsigma\t6\t2; 1\tsigma\t5\t2')
n_F > p_Si CCO[Si:20](C)(C)C.[F-:10]>>CCO[Si-:20](C)(C)(C)[F:10] 10=20
n_F > σ^*_H-C > σ^*_Si-O [H:20][CH2:21][Si:22](C)(C)[O:23]CC.[F-:10]>>[H:20][F:10].CC[O-:23].C[Si:22](=[CH2:21])C 10=20;20,21=21,22;22,23=23
8432

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:1][Si-:2]([C:6]([H:14])([H:15])[H:16])([C:7]([H:17])([H:18])[H:19])([C:8]([H:20])([H:21])[H:22])[F:3]
('2\tsigma\t1\t2', '2\tsigma\t1\t2') ('2\tsigma\t1\t2', '5\tsigma\t4\t2')
σ_Si-O > σ^*_Si-O CC[O:21][Si-:20](C)(C)(C)F>>CC[O-:21].C[Si:20](C)(C)F 20,21=21
σ_Si-O > σ^*_C-C [CH3:21][CH2:20][O:11][Si-:10](C)(C)(C)F>>[CH3-:21].C[Si-:10](C)(C)([CH2:20][O+:11])F 10,11=10,20;20,21=21
8434

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:1][Si-:2]([C:6]([H:14])([H:15])[H:16])([C:7]([H:17])([H:18])[H:19])([C:8]([H:20])([H:21])[H:22])[F:3]
('2\tsigma\t1\t2', '2\tsigma\t1\t2') ('4\tsigma\t9\t2', '2\tsigma\t1\t2')
σ_Si-O > σ^*_Si-O CC[O:21][Si-:20](C)(C)(C)F>>CC[O-:21].C[Si:20](C)(C)F 20,21=21
σ_C-H > σ^*_Si-O [H:11][CH2:10]C[O:21][Si-:20](C)(C)(C)F>>[H+:11].C[Si-:20](C)(C)([CH2:10]C[O-:21])F 10,11=10,20;20,21=21
8434

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C@:5]([H:6])([C:7]([H:17])([H:18])[H:19])[O:8][Si:1]([C:9]([H:20])([H:21])[H:22])([C:10]([H:23])([H:24])[H:25])[C:11]([H:26])([H:27])[H:28].[F-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '5\tsigma\t8\t2')
n_F > p_Si CC[C@H](C)O[Si:20](C)(C)C.[F-:10]>>CC[C@H](C)O[Si-:20](C)(C)(C)[F:10] 10=20
n_F > σ^*_C-O CC[C@H:20](C)[O:21][Si](C)(C)C.[F-:10]>>CC[C@@H:20](C)[F:10].C[Si](C)(C)[O-:21] 10=20;20,21=21
8440

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C@:5]([H:6])([C:7]([H:17])([H:18])[H:19])[O:8][Si:1]([C:9]([H:20])([H:21])[H:22])([C:10]([H:23])([H:24])[H:25])[C:11]([H:26])([H:27])[H:28].[F-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '9\tsigma\t1\t2')
n_F > p_Si CC[C@H](C)O[Si:20](C)(C)C.[F-:10]>>CC[C@H](C)O[Si-:20](C)(C)(C)[F:10] 10=20
n_F > σ^*_C-Si CC[C@H](C)O[Si:21]([CH3:20])(C)C.[F-:10]>>CC[C@H](C)O[Si-:21](C)C.[CH3:20][F:10] 10=20;20,21=21
8440

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C@:5]([H:6])([C:7]([H:17])([H:18])[H:19])[O:8][Si:1]([C:9]([H:20])([H:21])[H:22])([C:10]([H:23])([H:24])[H:25])[C:11]([H:26])([H:27])[H:28].[F-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('5\tsigma\t7\t2', '1\tp\tNone\t0')
n_F > p_Si CC[C@H](C)O[Si:20](C)(C)C.[F-:10]>>CC[C@H](C)O[Si-:20](C)(C)(C)[F:10] 10=20
σ_C-C > p_Si CC[C@H:10]([CH3:11])O[Si:20](C)(C)C.[F-]>>[CH3+:11].CC[C@@H:10]1O[Si-:20]1(C)(C)C.[F-] 10,11=10,20
8440

---

[H:10012][C:10004]([H:10013])([H:10014])[C:10005]([H:10015])([H:10016])[C@:10006]([H:10007])([C:10008]([H:10017])([H:10018])[H:10019])[O:10001][Si-:10002]([C:10009]([H:10020])([H:10021])[H:10022])([C:10010]([H:10023])([H:10024])[H:10025])([C:10011]([H:10026])([H:10027])[H:10028])[F:10003].[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[C@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[O:1][Si-:2]([C:9]([H:20])([H:21])[H:22])([C:10]([H:23])([H:24])[H:25])([C:11]([H:26])([H:27])[H:28])[F:3]
('2\tsigma\t1\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10003\t2', '2\tsigma\t1\t2')
σ_Si-O > σ^*_Si-O CC[C@H](C)O[Si-](C)(C)(C)F.CC[C@H](C)[O:21][Si-:20](C)(C)(C)F>>CC[C@H](C)[O-:21].CC[C@H](C)O[Si-](C)(C)(C)F.C[Si:20](C)(C)F 20,21=21
σ_Si-F > σ^*_Si-O CC[C@H](C)O[Si-:10](C)(C)(C)[F:11].CC[C@H](C)[O:21][Si-:20](C)(C)(C)F>>CC[C@H](C)[O-:21].CC[C@H](C)O[Si-:10](C)(C)(C)[Si-:20](C)(C)(C)F.[F+:11] 10,11=10,20;20,21=21
8444

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[O-:2].[H:1][N+:5]([H:9])([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tsigma\t4\t2')
n_O > σ^*_H-N [H:20][NH3+:21].CC[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)CC.[NH3:21] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:21][C@H:20](C)[O-:10].[NH4+]>>C[CH2-:21].C[C@H:20]=[O:10].[NH4+] 10=20;20,21=21
8445

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[O-:2].[H:1][N+:5]([H:9])([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('3\tsigma\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH3+:21].CC[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)CC.[NH3:21] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH3+:21].[CH3:10][CH2:11][C@H](C)[O-]>>[H:20][CH3:10].C[C@@H]([CH2+:11])[O-].[NH3:21] 10,11=10,20;20,21=21
8445

---

[H:11][C:3]([H:12])([H:13])[C:4]#[C:5][C:6]([H:14])([H:15])[O:7][Si:1]([C:8]([H:16])([H:17])[H:18])([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24].[F-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '11\tsigma\t3\t2')
n_F > p_Si CC#CCO[Si:20](C)(C)C.[F-:10]>>CC#CCO[Si-:20](C)(C)(C)[F:10] 10=20
n_F > σ^*_H-C [H:20][CH2:21]C#CCO[Si](C)(C)C.[F-:10]>>[H:20][F:10].C[Si](C)(C)OCC#C[CH2-:21] 10=20;20,21=21
8448

---

[H:11][C:3]([H:12])([H:13])[C:4]#[C:5][C:6]([H:14])([H:15])[O:7][Si:1]([C:8]([H:16])([H:17])[H:18])([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24].[F-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('3\tsigma\t4\t2', '1\tp\tNone\t0')
n_F > p_Si CC#CCO[Si:20](C)(C)C.[F-:10]>>CC#CCO[Si-:20](C)(C)(C)[F:10] 10=20
σ_C-C > p_Si [CH3:10][C:11]#CCO[Si:20](C)(C)C.[F-]>>[CH3:10][Si-:20](C)(C)(C)OCC#[C+:11].[F-] 10,11=10,20
8448

---

[H:11][C:3]([H:12])([H:13])[C:4]#[C:5][C:6]([H:14])([H:15])[O:7][Si:1]([C:8]([H:16])([H:17])[H:18])([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24].[F-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('14\tsigma\t6\t2', '1\tp\tNone\t0')
n_F > p_Si CC#CCO[Si:20](C)(C)C.[F-:10]>>CC#CCO[Si-:20](C)(C)(C)[F:10] 10=20
σ_H-C > p_Si [H:10][CH:11](C#CC)O[Si:20](C)(C)C.[F-]>>[H:10][Si-:20](C)(C)(C)O[CH+:11]C#CC.[F-] 10,11=10,20
8448

---

[H:11][C:4]([H:12])([H:13])[C:5]#[C:6][C:7]([H:14])([H:15])[O:1][Si-:2]([C:8]([H:16])([H:17])[H:18])([C:9]([H:19])([H:20])[H:21])([C:10]([H:22])([H:23])[H:24])[F:3]
('2\tsigma\t1\t2', '2\tsigma\t1\t2') ('6\tpi\t5\t2; 4\tsigma\t11\t2', '2\tsigma\t1\t2')
σ_Si-O > σ^*_Si-O CC#CC[O:21][Si-:20](C)(C)(C)F>>CC#CC[O-:21].C[Si:20](C)(C)F 20,21=21
σ_C-H > π_C#C > σ^*_Si-O [H:13][CH2:12][C:11]#[C:10]C[O:21][Si-:20](C)(C)(C)F>>[H+:13].C[Si-:20](C)(C)([C:10](=[C:11]=[CH2:12])C[O-:21])F 10,11=10,20;12,13=11,12;20,21=21
8450

---

[H:11][C:4]([H:12])([H:13])[C:5]#[C:6][C:7]([H:14])([H:15])[O:1][Si-:2]([C:8]([H:16])([H:17])[H:18])([C:9]([H:19])([H:20])[H:21])([C:10]([H:22])([H:23])[H:24])[F:3]
('2\tsigma\t1\t2', '2\tsigma\t1\t2') ('14\tsigma\t7\t2', '2\tsigma\t1\t2')
σ_Si-O > σ^*_Si-O CC#CC[O:21][Si-:20](C)(C)(C)F>>CC#CC[O-:21].C[Si:20](C)(C)F 20,21=21
σ_H-C > σ^*_Si-O [H:10][CH:11](C#CC)[O:21][Si-:20](C)(C)(C)F>>[H:10][Si-:20](C)(C)(C)F.CC#C[CH+:11][O-:21] 10,11=10,20;20,21=21
8450

---

[H:10011][C:10004]([H:10012])([H:10013])[C:10005]#[C:10006][C:10007]([H:10014])([H:10015])[O:10001][Si-:10002]([C:10008]([H:10016])([H:10017])[H:10018])([C:10009]([H:10019])([H:10020])[H:10021])([C:10010]([H:10022])([H:10023])[H:10024])[F:10003].[H:11][C:4]([H:12])([H:13])[C:5]#[C:6][C:7]([H:14])([H:15])[O:1][Si-:2]([C:8]([H:16])([H:17])[H:18])([C:9]([H:19])([H:20])[H:21])([C:10]([H:22])([H:23])[H:24])[F:3]
('2\tsigma\t1\t2', '2\tsigma\t1\t2') ('10001\tsp3\tNone\t2', '2\tsigma\t1\t2')
σ_Si-O > σ^*_Si-O CC#CCO[Si-](C)(C)(C)F.CC#CC[O:21][Si-:20](C)(C)(C)F>>CC#CC[O-:21].CC#CCO[Si-](C)(C)(C)F.C[Si:20](C)(C)F 20,21=21
n_O > σ^*_Si-O CC#CC[O:10][Si-](C)(C)(C)F.CC#CC[O:21][Si-:20](C)(C)(C)F>>CC#CC[O-:21].CC#CC[O+:10]([Si-](C)(C)(C)F)[Si-:20](C)(C)(C)F 10=20;20,21=21
8452

---

[H:11][C:3]([H:12])([H:13])[C:4]#[C:6][C:7]([H:14])([H:15])[O-:2].[H:1][N+:5]([H:8])([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tsigma\t7\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH3+:21].CC#CC[O-:10]>>[H:20][O:10]CC#CC.[NH3:21] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH3+:21].CC#[C:10][CH2:11][O-]>>[H:20][C:10]#CC.[CH2+:11][O-].[NH3:21] 10,11=10,20;20,21=21
8453

---

[H:11][C:3]([H:12])([H:13])[Si:1]([C:4]([H:14])([H:15])[H:16])([C:5]([H:17])([H:18])[H:19])[O:6][C:7]([H:20])([H:21])[C:8]#[C-:9].[F-:2].[Na+:10]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '20\tsigma\t7\t2')
n_F > p_Si C[Si:20](C)(C)OCC#[C-].[F-:10].[Na+]>>C[Si-:20](C)(C)(OCC#[C-])[F:10].[Na+] 10=20
n_F > σ^*_H-C [H:20][CH:21](C#[C-])O[Si](C)(C)C.[F-:10].[Na+]>>[H:20][F:10].C[Si](C)(C)O[CH-:21]C#[C-].[Na+] 10=20;20,21=21
8456

---

[H:10][C:4]([H:11])([H:12])[Si-:2]([C:5]([H:13])([H:14])[H:15])([C:6]([H:16])([H:17])[H:18])([O:1][C:7]([H:19])([H:20])[C:8]#[C-:9])[F:3]
('2\tsigma\t1\t2', '2\tsigma\t1\t2') ('8\tsigma\t7\t2', '2\tsigma\t1\t2')
σ_Si-O > σ^*_Si-O C[Si-:20](C)(C)([O:21]CC#[C-])F>>C[Si:20](C)(C)F.[C-]#CC[O-:21] 20,21=21
σ_C-C > σ^*_Si-O C[Si-:20](C)(C)([O:21][CH2:11][C:10]#[C-])F>>C[Si-:20](C)(C)([C:10]#[C-])F.[CH2+:11][O-:21] 10,11=10,20;20,21=21
8458

---

[H:10010][C:10004]([H:10011])([H:10012])[Si-:10002]([C:10005]([H:10013])([H:10014])[H:10015])([C:10006]([H:10016])([H:10017])[H:10018])([O:10001][C:10007]([H:10019])([H:10020])[C:10008]#[C-:10009])[F:10003].[H:10][C:4]([H:11])([H:12])[Si-:2]([C:5]([H:13])([H:14])[H:15])([C:6]([H:16])([H:17])[H:18])([O:1][C:7]([H:19])([H:20])[C:8]#[C-:9])[F:3]
('2\tsigma\t1\t2', '2\tsigma\t1\t2') ('10001\tsp3\tNone\t2', '2\tsigma\t1\t2')
σ_Si-O > σ^*_Si-O C[Si-](C)(C)(OCC#[C-])F.C[Si-:20](C)(C)([O:21]CC#[C-])F>>C[Si:20](C)(C)F.C[Si-](C)(C)(OCC#[C-])F.[C-]#CC[O-:21] 20,21=21
n_O > σ^*_Si-O C[Si-](C)(C)([O:10]CC#[C-])F.C[Si-:20](C)(C)([O:21]CC#[C-])F>>C[Si-](C)(C)([O+:10](CC#[C-])[Si-:20](C)(C)(C)F)F.[C-]#CC[O-:21] 10=20;20,21=21
8460

---

[H:10010][C:10004]([H:10011])([C:10003]#[C-:10002])[O-:10006].[H:10][C:4]([H:11])([C:3]#[C-:2])[O-:6].[H:1][N+:5]([H:7])([H:8])[H:9]
('2\tsp\tNone\t2', '1\tsigma\t5\t2') ('2\tsp\tNone\t2', '10002\tpi\t10003\t2')
n_C > σ^*_H-N [H:20][NH3+:21].[C-]#CC[O-].[C-:10]#CC[O-]>>[H:20][C:10]#CC[O-].[C-]#CC[O-].[NH3:21] 10=20;20,21=21
n_C > π^*_C#C [C-:20]#[C:21]C[O-].[C-:10]#CC[O-].[NH4+]>>C([C-:21]=[C-:20][C:10]#CC[O-])[O-].[NH4+] 10=20;20,21=21
8467

---

[H:25]/[C:9](=[C:8](/[H:24])\[C:7]([H:22])([H:23])[O:6][Si:1]([C:3]([H:13])([H:14])[H:15])([C:4]([H:16])([H:17])[H:18])[C:5]([H:19])([H:20])[H:21])/[C:10]([H:26])([H:27])[O-:11].[F-:2].[Na+:12]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_F > p_Si C[Si:20](C)(C)OC/C=C/C[O-].[F-:10].[Na+]>>C[Si-:20](C)(C)(OC/C=C/C[O-])[F:10].[Na+] 10=20
n_F > σ^*_O-Si C[Si:21](C)(C)[O:20]C/C=C/C[O-].[F-:10].[Na+]>>C[Si-:21](C)C.C(/C=C/C[O:20][F:10])[O-].[Na+] 10=20;20,21=21
8477

---

[H:25]/[C:9](=[C:8](/[H:24])\[C:7]([H:22])([H:23])[O:6][Si:1]([C:3]([H:13])([H:14])[H:15])([C:4]([H:16])([H:17])[H:18])[C:5]([H:19])([H:20])[H:21])/[C:10]([H:26])([H:27])[O-:11].[F-:2].[Na+:12]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '10\tsigma\t26\t2')
n_F > p_Si C[Si:20](C)(C)OC/C=C/C[O-].[F-:10].[Na+]>>C[Si-:20](C)(C)(OC/C=C/C[O-])[F:10].[Na+] 10=20
n_F > σ^*_C-H [H:21][CH:20](/C=C/CO[Si](C)(C)C)[O-].[F-:10].[Na+]>>[H-:21].C[Si](C)(C)OC/C=C/[CH:20]([O-])[F:10].[Na+] 10=20;20,21=21
8477

---

[H:25]/[C:9](=[C:8](/[H:24])\[C:7]([H:22])([H:23])[O:6][Si:1]([C:3]([H:13])([H:14])[H:15])([C:4]([H:16])([H:17])[H:18])[C:5]([H:19])([H:20])[H:21])/[C:10]([H:26])([H:27])[O-:11].[F-:2].[Na+:12]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('7\tsigma\t8\t2', '1\tp\tNone\t0')
n_F > p_Si C[Si:20](C)(C)OC/C=C/C[O-].[F-:10].[Na+]>>C[Si-:20](C)(C)(OC/C=C/C[O-])[F:10].[Na+] 10=20
σ_C-C > p_Si C[Si:20](C)(C)O[CH2:10]/[CH:11]=C/C[O-].[F-].[Na+]>>[H]/[C+:11]=C/C[O-].C[Si-:20]1([CH2:10]O1)(C)C.[F-].[Na+] 10,11=10,20
8477

---

[H:24]/[C:9](=[C:8](/[H:23])\[C:7]([H:21])([H:22])[O:1][Si-:2]([C:4]([H:12])([H:13])[H:14])([C:5]([H:15])([H:16])[H:17])([C:6]([H:18])([H:19])[H:20])[F:3])/[C:10]([H:25])([H:26])[O-:11]
('2\tsigma\t1\t2', '2\tsigma\t1\t2') ('2\tsigma\t1\t2', '8\tsigma\t7\t2')
σ_Si-O > σ^*_Si-O C[Si-:20](C)(C)([O:21]C/C=C/C[O-])F>>C[Si:20](C)(C)F.C(/C=C/C[O-])[O-:21] 20,21=21
σ_Si-O > σ^*_C-C C[Si-:10](C)(C)([O:11][CH2:21]/[CH:20]=C/C[O-])F>>C[Si-:10](C)(C)(/[CH:20]=C/C[O-])F.[CH2-:21][O+:11] 10,11=10,20;20,21=21
8479

---

[H:24]/[C:9](=[C:8](/[H:23])\[C:7]([H:21])([H:22])[O:1][Si-:2]([C:4]([H:12])([H:13])[H:14])([C:5]([H:15])([H:16])[H:17])([C:6]([H:18])([H:19])[H:20])[F:3])/[C:10]([H:25])([H:26])[O-:11]
('2\tsigma\t1\t2', '2\tsigma\t1\t2') ('2\tsigma\t1\t2', '24\tsigma\t9\t2')
σ_Si-O > σ^*_Si-O C[Si-:20](C)(C)([O:21]C/C=C/C[O-])F>>C[Si:20](C)(C)F.C(/C=C/C[O-])[O-:21] 20,21=21
σ_Si-O > σ^*_H-C [H:20]/[C:21](=C\C[O:11][Si-:10](C)(C)(C)F)/C[O-]>>[H:20][Si-:10](C)(C)(C)F.C(/C=[C-:21]/C[O-])[O+:11] 10,11=10,20;20,21=21
8479

---

[H:24]/[C:9](=[C:8](/[H:23])\[C:7]([H:21])([H:22])[O:1][Si-:2]([C:4]([H:12])([H:13])[H:14])([C:5]([H:15])([H:16])[H:17])([C:6]([H:18])([H:19])[H:20])[F:3])/[C:10]([H:25])([H:26])[O-:11]
('2\tsigma\t1\t2', '2\tsigma\t1\t2') ('8\tsigma\t7\t2', '2\tsigma\t1\t2')
σ_Si-O > σ^*_Si-O C[Si-:20](C)(C)([O:21]C/C=C/C[O-])F>>C[Si:20](C)(C)F.C(/C=C/C[O-])[O-:21] 20,21=21
σ_C-C > σ^*_Si-O C[Si-:20](C)(C)([O:21][CH2:11]/[CH:10]=C/C[O-])F>>C[Si-:20](C)(C)(/[CH:10]=C/C[O-])F.[CH2+:11][O-:21] 10,11=10,20;20,21=21
8479

---

[H:10024]/[C:10009](=[C:10008](/[H:10023])\[C:10007]([H:10021])([H:10022])[O:10001][Si-:10002]([C:10004]([H:10012])([H:10013])[H:10014])([C:10005]([H:10015])([H:10016])[H:10017])([C:10006]([H:10018])([H:10019])[H:10020])[F:10003])/[C:10010]([H:10025])([H:10026])[O-:10011].[H:24]/[C:9](=[C:8](/[H:23])\[C:7]([H:21])([H:22])[O:1][Si-:2]([C:4]([H:12])([H:13])[H:14])([C:5]([H:15])([H:16])[H:17])([C:6]([H:18])([H:19])[H:20])[F:3])/[C:10]([H:25])([H:26])[O-:11]
('2\tsigma\t1\t2', '2\tsigma\t1\t2') ('2\tsigma\t1\t2', '10001\tsigma\t10007\t2')
σ_Si-O > σ^*_Si-O C[Si-](C)(C)(OC/C=C/C[O-])F.C[Si-:20](C)(C)([O:21]C/C=C/C[O-])F>>C[Si:20](C)(C)F.C[Si-](C)(C)(OC/C=C/C[O-])F.C(/C=C/C[O-])[O-:21] 20,21=21
σ_Si-O > σ^*_O-C C[Si-](C)(C)([O:20][CH2:21]/C=C/C[O-])F.C[Si-:10](C)(C)([O:11]C/C=C/C[O-])F>>C[Si-](C)(C)([O:20][Si-:10](C)(C)(C)F)F.[CH2-:21]/C=C/C[O-].C(/C=C/C[O+:11])[O-] 10,11=10,20;20,21=21
8480

---

[H:14]/[C:4](=[C:6](/[H:15])\[C:7]([H:16])([H:17])[O-:2])/[C:3]([H:12])([H:13])[O-:8].[H:1][N+:5]([H:9])([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tpi\t4\t2; 3\tsigma\t12\t2')
n_O > σ^*_H-N [H:20][NH3+:21].C(/C=C/C[O-])[O-:10]>>[H:20][O:10]C/C=C/C[O-].[NH3:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-H [H:23][CH:22](/[CH:21]=[CH:20]/C[O-:10])[O-].[NH4+]>>[H-:23].C1[CH:20]([O:10]1)[CH:21]=[CH:22][O-].[NH4+] 10=20;20,21=21,22;22,23=23
8482

---

[H:14]/[C:4](=[C:6](/[H:15])\[C:7]([H:16])([H:17])[O-:2])/[C:3]([H:12])([H:13])[O-:8].[H:1][N+:5]([H:9])([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '16\tsigma\t7\t2; 6\tsigma\t15\t2')
n_O > σ^*_H-N [H:20][NH3+:21].C(/C=C/C[O-])[O-:10]>>[H:20][O:10]C/C=C/C[O-].[NH3:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](/[C:22](=C/C[O-])/[H:23])[O-:10].[NH4+]>>[H-:23].[H:20][O:10][CH:21]=[C:22]=CC[O-].[NH4+] 10=20;20,21=21,22;22,23=23
8482

---

[H:15]/[C:6](=[C:4](/[H:14])\[C:3]([H:12])([H:13])[O:8][H:18])/[C:7]([H:16])([H:17])[O-:2].[H:1][N+:5]([H:9])([H:10])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '15\tsigma\t6\t2; 4\tsigma\t3\t2')
n_O > σ^*_H-N [H:20][NH3+:21].C(/C=C/C[O-:10])O>>[H:20][O:10]C/C=C/CO.[NH3:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=[CH:22]\[CH2:23]O)/C[O-:10].[NH4+]>>[H:20][O:10]C[C:21]#[CH:22].[CH2-:23]O.[NH4+] 10=20;20,21=21,22;22,23=23
8485

---

[H:12][C:4]([H:13])([H:14])[Si-:2]([C:5]([H:15])([H:16])[H:17])([C:6]([H:18])([H:19])[H:20])([O:1][C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[C:9]([H:25])([H:26])[Mg:10][Br:11])[F:3]
('2\tsigma\t1\t2', '2\tsigma\t1\t2') ('11\tsigma\t10\t2', '2\tsigma\t1\t2')
σ_Si-O > σ^*_Si-O C[Si-:20](C)(C)([O:21]CCC[Mg]Br)F>>C[Si:20](C)(C)F.C(C[O-:21])C[Mg]Br 20,21=21
σ_Br-Mg > σ^*_Si-O C[Si-:20](C)(C)([O:21]CCC[Mg:11][Br:10])F>>C[Si-:20](C)(C)(F)[Br:10].C(C[O-:21])C[Mg+:11] 10,11=10,20;20,21=21
8490

---

[H:10012][C:10004]([H:10013])([C:10006]([H:10014])([H:10015])[O-:10007])[C:10003]([H:10016])([H:10017])[Mg:10002][Br:10008].[H:12][C:4]([H:13])([C:6]([H:14])([H:15])[O-:7])[C:3]([H:16])([H:17])[Mg:2][Br:8].[H:1][N+:5]([H:9])([H:10])[H:11]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10003\tsigma\t10016\t2')
σ_C-Mg > σ^*_H-N [H:20][NH3+:21].C(C[O-])C[Mg]Br.C(C[O-])[CH2:10][Mg:11]Br>>[H:20][CH2:10]CC[O-].C(C[O-])C[Mg]Br.[NH3:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_C-H [H:21][CH:20](CC[O-])[Mg]Br.C(C[O-])[CH2:10][Mg:11]Br.[NH4+]>>[H-:21].C([CH2:10][CH:20](CC[O-])[Mg]Br)C[O-].[NH4+].[Mg+:11]Br 10,11=10,20;20,21=21
8494

---

[H:10012][C:10004]([H:10013])([C:10006]([H:10014])([H:10015])[O-:10007])[C:10003]([H:10016])([H:10017])[Mg:10002][Br:10008].[H:12][C:4]([H:13])([C:6]([H:14])([H:15])[O-:7])[C:3]([H:16])([H:17])[Mg:2][Br:8].[H:1][N+:5]([H:9])([H:10])[H:11]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10012\tsigma\t10004\t2; 10003\tsigma\t10002\t2')
σ_C-Mg > σ^*_H-N [H:20][NH3+:21].C(C[O-])C[Mg]Br.C(C[O-])[CH2:10][Mg:11]Br>>[H:20][CH2:10]CC[O-].C(C[O-])C[Mg]Br.[NH3:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C > σ^*_C-Mg [H:20][CH:21](C[O-])[CH2:22][Mg:23]Br.C(C[O-])[CH2:10][Mg:11]Br.[NH4+]>>[H:20][CH2:10]CC[O-].[CH2:22]=[CH:21]C[O-].[NH4+].[Mg-:23]Br.[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
8494

---

[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[C:6]([H:15])([H:16])[O-:2].[H:1][N+:5]([H:7])([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10\tsigma\t3\t2')
n_O > σ^*_H-N [H:20][NH3+:21].CCC[O-:10]>>[H:20][O:10]CCC.[NH3:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]CC[O-:10].[NH4+]>>[H:20][O:10]CC[CH2-:21].[NH4+] 10=20;20,21=21
8496

---

[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[C:6]([H:15])([H:16])[O-:2].[H:1][N+:5]([H:7])([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '15\tsigma\t6\t2')
n_O > σ^*_H-N [H:20][NH3+:21].CCC[O-:10]>>[H:20][O:10]CCC.[NH3:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CC)[O-:10].[NH4+]>>[H:20][O:10][CH-:21]CC.[NH4+] 10=20;20,21=21
8496

---

[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[C:6]([H:15])([H:16])[O-:2].[H:1][N+:5]([H:7])([H:8])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tsigma\t3\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH3+:21].CCC[O-:10]>>[H:20][O:10]CCC.[NH3:21] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH3+:21].[CH3:11][CH2:10]C[O-]>>[H:20][CH2:10]C[O-].[CH3+:11].[NH3:21] 10,11=10,20;20,21=21
8496

---

[H:14][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:15])[H:16])[C:10]([H:19])([H:20])[O-:2])[H:17])[H:18].[H:1][N+:5]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tpi\t4\t2; 3\tpi\t9\t2')
n_O > σ^*_H-N [H:20][NH3+:21].c1ccc(cc1)C[O-:10]>>[H:20][O:10]Cc1ccccc1.[NH3:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C [cH:22]1[cH:23]cc([cH:20][cH:21]1)C[O-:10].[NH4+]>>[cH-:23]=cc1[cH:20][O:10]C1.[cH:22]=[cH:21].[NH4+] 10=20;20,21=21,22;22,23=23
8499

---

[H:14][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:15])[H:16])[C:10]([H:19])([H:20])[O-:2])[H:17])[H:18].[H:1][N+:5]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tpi\t3\t2; 4\tpi\t6\t2')
n_O > σ^*_H-N [H:20][NH3+:21].c1ccc(cc1)C[O-:10]>>[H:20][O:10]Cc1ccccc1.[NH3:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C [cH:21]1[cH:20]cc([cH:23][cH:22]1)C[O-:10].[NH4+]>>[cH-:23]=c1c[cH:20][O:10]C1.[cH:21]=[cH:22].[NH4+] 10=20;20,21=21,22;22,23=23
8499

---

[H:14][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:15])[H:16])[C:10]([H:19])([H:20])[O-:2])[H:17])[H:18].[H:1][N+:5]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-N [H:20][NH3+:21].c1ccc(cc1)C[O-:10]>>[H:20][O:10]Cc1ccccc1.[NH3:21] 10=20;20,21=21
n_O > σ^*_C:C c1cc[c:21]([cH:20]c1)C[O-:10].[NH4+]>>c1cc[c-:21]2[cH:20](c1)[O:10]C2.[NH4+] 10=20;20,21=21
8499

---

[H:14][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:15])[H:16])[C:10]([H:19])([H:20])[O-:2])[H:17])[H:18].[H:1][N+:5]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10\tsigma\t2\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH3+:21].c1ccc(cc1)C[O-:10]>>[H:20][O:10]Cc1ccccc1.[NH3:21] 10=20;20,21=21
σ_C-O > σ^*_H-N [H:20][NH3+:21].c1ccc(cc1)[CH2:10][O-:11]>>[H:20][CH2:10]c1ccccc1.[NH3:21].[O:11] 10,11=10,20;20,21=21
8499

---

[H:14][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:15])[H:16])[C:10]([H:19])([H:20])[O-:2])[H:17])[H:18].[H:1][N+:5]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('14\tsigma\t3\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-N [H:20][NH3+:21].c1ccc(cc1)C[O-:10]>>[H:20][O:10]Cc1ccccc1.[NH3:21] 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][c:11]1ccc(cc1)C[O-].[H:20][NH3+:21]>>[H:10][H:20].c1cc(cc[c+:11]1)C[O-].[NH3:21] 10,11=10,20;20,21=21
8499

---

[H:15][C:6]([H:16])([H:17])[C:2]([H:13])([H:14])[C@@:3]([H:4])([C:1]([H:10])([H:11])[H:12])[N+:7](=[O:8])[O-:9].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '13\tsigma\t2\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](C)[C@@:22]([H:23])(C)[N+](=O)[O-].[OH-:10]>>[H-:23].[H:20][OH:10].C[CH:21]=[C@@:22](C)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
8505

---

[H:15][C:6]([H:16])([H:17])[C:2]([H:13])([H:14])[C@@:3]([H:4])([C:1]([H:10])([H:11])[H:12])[N+:7](=[O:8])[O-:9].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 3\tsigma\t1\t2')
n_O > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
n_O > π^*_O=N > σ^*_C-C CC[C@@H:22]([CH3:23])[N+:21](=[O:20])[O-].[OH-:10]>>[CH3-:23].CC[C@H:22]=[N+:21]([O-])[O:20][OH:10] 10=20;20,21=21,22;22,23=23
8505

---

[H:15][C:6]([H:16])([H:17])[C:2]([H:13])([H:14])[C@@:3]([H:4])([C:1]([H:10])([H:11])[H:12])[N+:7](=[O:8])[O-:9].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tsigma\t13\t2')
n_O > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)[C@@H](C)[N+](=O)[O-].[OH-:10]>>[H-:21].C[C@H]([CH:20](C)[OH:10])[N+](=O)[O-] 10=20;20,21=21
8505

---

[H:15][C:6]([H:16])([H:17])[C:2]([H:13])([H:14])[C@@:3]([H:4])([C:1]([H:10])([H:11])[H:12])[N+:7](=[O:8])[O-:9].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '13\tsigma\t2\t2')
n_O > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[C@@H](C)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].C[CH-:21][C@@H](C)[N+](=O)[O-] 10=20;20,21=21
8505

---

[H:10015][C:10006]([H:10016])([H:10017])[C:10002]([H:10013])([H:10014])[C@@:10003]([H:10004])([C:10001]([H:10010])([H:10011])[H:10012])[N+:10007](=[O:10008])[O-:10009].[H:15][C:6]([H:16])([H:17])[C:2]([H:13])([H:14])[C@@:3]([H:4])([C:1]([H:10])([H:11])[H:12])[N+:7](=[O:8])[O-:9].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10008\tpi\t10007\t2; 10003\tsigma\t10001\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].CC[C@@H](C)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].CC[C@@H](C)[N+](=O)[O-].CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
σ_C-C > π_O=N > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].CC[C@@H:12]([CH3:13])[N+:11](=[O:10])[O-].[OH-]>>[H:20][O:10][N+:11](=[C@@H:12]CC)[O-].[CH3+:13].CC[C@@-:21](C)[N+](=O)[O-].[OH-] 10,11=10,20;12,13=11,12;20,21=21
8507

---

[H:8][C:3]1=[C:4]([C:1](=[N:2][C:5](=[C:6]1[H:12])[H:11])[Cl:7])[H:9].[H:13][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '3\tpi\t4\t2')
n_O > π^*_C=N C1=C[C:20](=[N:21]C=C1)Cl.[OH-:10]>>C1=C[C:20]([N-:21]C=C1)([OH:10])Cl 10=20;20,21=21
n_O > π^*_C=C [CH:20]1=[CH:21]C(=NC=C1)Cl.[OH-:10]>>[CH-:21]1[CH:20](C=CN=C1Cl)[OH:10] 10=20;20,21=21
8508

---

[H:8][C:3]1=[C:4]([C:1](=[N:2][C:5](=[C:6]1[H:12])[H:11])[Cl:7])[H:9].[H:13][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '11\tsigma\t5\t2; 2\tpi\t1\t2')
n_O > π^*_C=N C1=C[C:20](=[N:21]C=C1)Cl.[OH-:10]>>C1=C[C:20]([N-:21]C=C1)([OH:10])Cl 10=20;20,21=21
n_O > σ^*_H-C > π^*_N=C [H:20][C:21]1=CC=C[C:23](=[N:22]1)Cl.[OH-:10]>>[H:20][OH:10].C1=C[C-:23]([N:22]=[C:21]=C1)Cl 10=20;20,21=21,22;22,23=23
8508

---

[H:8][C:3]1=[C:4]([C:1](=[N:2][C:5](=[C:6]1[H:12])[H:11])[Cl:7])[H:9].[H:13][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t6\t2', '1\tpi\t2\t2')
n_O > π^*_C=N C1=C[C:20](=[N:21]C=C1)Cl.[OH-:10]>>C1=C[C:20]([N-:21]C=C1)([OH:10])Cl 10=20;20,21=21
σ_C-C > π^*_C=N [CH:10]1=C[C:20](=[N:21]C=[CH:11]1)Cl.[OH-]>>[CH+:11]=C[N-:21][C:20]1(C=[CH:10]1)Cl.[OH-] 10,11=10,20;20,21=21
8508

---

[H:8][C:3]1=[C:4]([C:1](=[N:2][C:5](=[C:6]1[H:12])[H:11])[Cl:7])[H:9].[H:13][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tpi\t5\t2', '1\tpi\t2\t2')
n_O > π^*_C=N C1=C[C:20](=[N:21]C=C1)Cl.[OH-:10]>>C1=C[C:20]([N-:21]C=C1)([OH:10])Cl 10=20;20,21=21
π_C=C > π^*_C=N C1=C[C:20](=[N:21][CH:11]=[CH:10]1)Cl.[OH-]>>C1=C[C:20]2([CH:10]1[CH+:11][N-:21]2)Cl.[OH-] 10,11=10,20;20,21=21
8508

---

[H:10008][C:10003]1=[C:10004]([C:10001](=[N:10002][C:10005](=[C:10006]1[H:10012])[H:10011])[Cl:10007])[H:10009].[H:8][C:3]1=[C:4]([C:1](=[N:2][C:5](=[C:6]1[H:12])[H:11])[Cl:7])[H:9].[H:13][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10003\tpi\t10004\t2; 10001\tsigma\t10007\t2', '1\tpi\t2\t2')
n_O > π^*_C=N C1=CC(=NC=C1)Cl.C1=C[C:20](=[N:21]C=C1)Cl.[OH-:10]>>C1=CC(=NC=C1)Cl.C1=C[C:20]([N-:21]C=C1)([OH:10])Cl 10=20;20,21=21
σ_C-Cl > π_C=C > π^*_C=N [CH:10]1=[CH:11][C:12](=NC=C1)[Cl:13].C1=C[C:20](=[N:21]C=C1)Cl.[OH-]>>C1=C[C:20]([N-:21]C=C1)([CH:10]2C=CN=[C:12]=[CH:11]2)Cl.[OH-].[Cl+:13] 10,11=10,20;12,13=11,12;20,21=21
8510

---

[H:10008][C:10003]1=[C:10004]([C:10001](=[N:10002][C:10005](=[C:10006]1[H:10012])[H:10011])[Cl:10007])[H:10009].[H:8][C:3]1=[C:4]([C:1](=[N:2][C:5](=[C:6]1[H:12])[H:11])[Cl:7])[H:9].[H:13][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_O > π^*_C=N C1=CC(=NC=C1)Cl.C1=C[C:20](=[N:21]C=C1)Cl.[OH-:10]>>C1=CC(=NC=C1)Cl.C1=C[C:20]([N-:21]C=C1)([OH:10])Cl 10=20;20,21=21
π_N=C > π^*_C=N C1=C[C:11](=[N:10]C=C1)Cl.C1=C[C:20](=[N:21]C=C1)Cl.[OH-]>>C1=C[C+:11]([N:10](C=C1)[C:20]2(C=CC=C[N-:21]2)Cl)Cl.[OH-] 10,11=10,20;20,21=21
8510

---

[H:8][C:3]1=[C:4]([C@:1]([N-:2][C:5](=[C:6]1[H:12])[H:11])([O:7][H:13])[Cl:10])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_N > σ^*_C-Cl C1=C[C@:20]([N-:10]C=C1)(O)[Cl:21]>>C1=C[C@@:20](=[N:10]C=C1)O.[Cl-:21] 10=20;20,21=21
n_N > σ^*_C-C [CH:21]1=C[C@]([N-:10]C=[CH:20]1)(O)Cl>>[CH-:21]=C[C@]([N:10]1C=[CH:20]1)(O)Cl 10=20;20,21=21
8511

---

[H:8][C:3]1=[C:4]([C@:1]([N-:2][C:5](=[C:6]1[H:12])[H:11])([O:7][H:13])[Cl:10])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '7\tsigma\t1\t2')
n_N > σ^*_C-Cl C1=C[C@:20]([N-:10]C=C1)(O)[Cl:21]>>C1=C[C@@:20](=[N:10]C=C1)O.[Cl-:21] 10=20;20,21=21
n_N > σ^*_O-C C1=C[C@:21]([N-:10]C=C1)([OH:20])Cl>>C1=C[C@-:21]([N:10](C=C1)[OH:20])Cl 10=20;20,21=21
8511

---

[H:8][C:3]1=[C:4]([C@:1]([N-:2][C:5](=[C:6]1[H:12])[H:11])([O:7][H:13])[Cl:10])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '12\tsigma\t6\t2')
n_N > σ^*_C-Cl C1=C[C@:20]([N-:10]C=C1)(O)[Cl:21]>>C1=C[C@@:20](=[N:10]C=C1)O.[Cl-:21] 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=C[N-:10][C@@](C=C1)(O)Cl>>[H:20][N:10]1C=[C-:21]C=C[C@]1(O)Cl 10=20;20,21=21
8511

---

[H:8][C:3]1=[C:4]([C@:1]([N-:2][C:5](=[C:6]1[H:12])[H:11])([O:7][H:13])[Cl:10])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsigma\t5\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-Cl C1=C[C@:20]([N-:10]C=C1)(O)[Cl:21]>>C1=C[C@@:20](=[N:10]C=C1)O.[Cl-:21] 10=20;20,21=21
σ_N-C > σ^*_C-Cl C1=C[C@:20]([N-:10][CH:11]=C1)(O)[Cl:21]>>[CH+:11]=CC=C[C@@:20](=[N-:10])O.[Cl-:21] 10,11=10,20;20,21=21
8511

---

[H:10008][C:10003]1=[C:10004]([C@:10001]([N-:10002][C:10005](=[C:10006]1[H:10012])[H:10011])([O:10007][H:10013])[Cl:10010])[H:10009].[H:8][C:3]1=[C:4]([C@:1]([N-:2][C:5](=[C:6]1[H:12])[H:11])([O:7][H:13])[Cl:10])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '10006\tpi\t10005\t2; 10002\tsigma\t10001\t2')
n_N > σ^*_C-Cl C1=C[C@]([N-]C=C1)(O)Cl.C1=C[C@:20]([N-:10]C=C1)(O)[Cl:21]>>C1=C[C@@:20](=[N:10]C=C1)O.C1=C[C@]([N-]C=C1)(O)Cl.[Cl-:21] 10=20;20,21=21
n_N > π^*_C=C > σ^*_N-C C1=C[C@:23]([N-:22][CH:21]=[CH:20]1)(O)Cl.C1=C[C@]([N-:10]C=C1)(O)Cl>>C1=C[C@]([N:10](C=C1)[CH:20](C=C[C@-:23](O)Cl)[CH:21]=[N-:22])(O)Cl 10=20;20,21=21,22;22,23=23
8512

---

[H:11][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:10])[O:3][H:4])[H:13])[H:12].[H:14][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccn1.[OH-:10]>>[H:20][OH:10].c1ccnc(c1)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O c1ccn[c:20](c1)[OH:21].[OH-:10]>>c1ccn[c:20](c1)[OH:10].[OH-:21] 10=20;20,21=21
8514

---

[H:11][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:10])[O:3][H:4])[H:13])[H:12].[H:14][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tpi\t2\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccn1.[OH-:10]>>[H:20][OH:10].c1ccnc(c1)[O-:21] 10=20;20,21=21
n_O > π^*_C:C > π^*_C:C [cH:22]1[cH:21][cH:20]nc([cH:23]1)O.[OH-:10]>>[cH-:23]1[cH:22][cH:21][cH:20](nc1O)[OH:10] 10=20;20,21=21,22;22,23=23
8514

---

[H:11][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:10])[O:3][H:4])[H:13])[H:12].[H:14][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tpi\t9\t2; 8\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccn1.[OH-:10]>>[H:20][OH:10].c1ccnc(c1)[O-:21] 10=20;20,21=21
n_O > π^*_C:N > σ^*_C-H [H:23][c:22]1ccc[c:20]([n:21]1)O.[OH-:10]>>[H-:23].c1c[c:22][n:21][c:20]([cH]1)(O)[OH:10] 10=20;20,21=21,22;22,23=23
8514

---

[H:11][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:10])[O:3][H:4])[H:13])[H:12].[H:14][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('2\tpi\t6\t2; 7\tsigma\t12\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccn1.[OH-:10]>>[H:20][OH:10].c1ccnc(c1)[O-:21] 10=20;20,21=21
σ_C-H > π_C:C > σ^*_H-O [H:13][c:12]1[cH:11][cH:10]c(nc1)[O:21][H:20].[OH-]>>[H+:13].[H:20][cH:10]1[cH:11][c:12]cnc1[O-:21].[OH-] 10,11=10,20;12,13=11,12;20,21=21
8514

---

[H:8][C:3]1=[C:4]([C@@:1]([N-:2][C:5](=[C:6]1[H:12])[H:11])([O:7][H:13])[Cl:10])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '5\tpi\t6\t2; 3\tsigma\t8\t2')
n_N > σ^*_C-Cl C1=C[C@@:20]([N-:10]C=C1)(O)[Cl:21]>>C1=C[C@:20](=[N:10]C=C1)O.[Cl-:21] 10=20;20,21=21
n_N > π^*_C=C > σ^*_C-H [H:23][C:22]1=C[C@@]([N-:10][CH:20]=[CH:21]1)(O)Cl>>[H-:23].[CH:21]1=[C:22]=C[C@@]([N:10]=[CH:20]1)(O)Cl 10=20;20,21=21,22;22,23=23
8517

---

[H:8][C:3]1=[C:4]([C@@:1]([N-:2][C:5](=[C:6]1[H:12])[H:11])([O:7][H:13])[Cl:10])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '13\tsigma\t7\t2')
n_N > σ^*_C-Cl C1=C[C@@:20]([N-:10]C=C1)(O)[Cl:21]>>C1=C[C@:20](=[N:10]C=C1)O.[Cl-:21] 10=20;20,21=21
n_N > σ^*_H-O [H:20][O:21][C@]1(C=CC=C[N-:10]1)Cl>>[H:20][N:10]1C=CC=C[C@@]1([O-:21])Cl 10=20;20,21=21
8517

---

[H:8][C:3]1=[C:4]([C@@:1]([N-:2][C:5](=[C:6]1[H:12])[H:11])([O:7][H:13])[Cl:10])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('4\tpi\t3\t2; 6\tpi\t5\t2', '1\tsigma\t10\t2')
n_N > σ^*_C-Cl C1=C[C@@:20]([N-:10]C=C1)(O)[Cl:21]>>C1=C[C@:20](=[N:10]C=C1)O.[Cl-:21] 10=20;20,21=21
π_C=C > π_C=C > σ^*_C-Cl [CH:11]1=[CH:10][C@@:20]([N-][CH:13]=[CH:12]1)(O)[Cl:21]>>[CH:11]1=[CH:12][CH+:13][N-][C@@:20](=[CH:10]1)O.[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
8517

---

[H:10008][C:10003]1=[C:10004]([C@@:10001]([N-:10002][C:10005](=[C:10006]1[H:10012])[H:10011])([O:10007][H:10013])[Cl:10010])[H:10009].[H:8][C:3]1=[C:4]([C@@:1]([N-:2][C:5](=[C:6]1[H:12])[H:11])([O:7][H:13])[Cl:10])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '10006\tpi\t10005\t2; 10002\tsigma\t10001\t2')
n_N > σ^*_C-Cl C1=C[C@@]([N-]C=C1)(O)Cl.C1=C[C@@:20]([N-:10]C=C1)(O)[Cl:21]>>C1=C[C@:20](=[N:10]C=C1)O.C1=C[C@@]([N-]C=C1)(O)Cl.[Cl-:21] 10=20;20,21=21
n_N > π^*_C=C > σ^*_N-C C1=C[C@@:23]([N-:22][CH:21]=[CH:20]1)(O)Cl.C1=C[C@@]([N-:10]C=C1)(O)Cl>>C1=C[C@@]([N:10](C=C1)[CH:20](C=C[C@@-:23](O)Cl)[CH:21]=[N-:22])(O)Cl 10=20;20,21=21,22;22,23=23
8518

---

[H:10008][C:10003]1=[C:10004]([C@@:10001]([N-:10002][C:10005](=[C:10006]1[H:10012])[H:10011])([O:10007][H:10013])[Cl:10010])[H:10009].[H:8][C:3]1=[C:4]([C@@:1]([N-:2][C:5](=[C:6]1[H:12])[H:11])([O:7][H:13])[Cl:10])[H:9]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '10011\tsigma\t10005\t2; 10002\tsigma\t10001\t2')
n_N > σ^*_C-Cl C1=C[C@@]([N-]C=C1)(O)Cl.C1=C[C@@:20]([N-:10]C=C1)(O)[Cl:21]>>C1=C[C@:20](=[N:10]C=C1)O.C1=C[C@@]([N-]C=C1)(O)Cl.[Cl-:21] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-C [H:20][C:21]1=CC=C[C@@:23]([N-:22]1)(O)Cl.C1=C[C@@]([N-:10]C=C1)(O)Cl>>[H:20][N:10]1C=CC=C[C@@]1(O)Cl.C(=C[C@@-:23](O)Cl)C=[C:21]=[N-:22] 10=20;20,21=21,22;22,23=23
8518

---

[H:8][C:5]1=[C:6]([N:4]=[C:3]([C:2](=[C:1]1[Cl:7])[H:12])[H:11])[H:9].[H:13][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('10\tsp3\tNone\t2', '2\tsigma\t12\t2')
n_O > π^*_C=C > π^*_C=N C1=C[N:23]=[CH:22][CH:21]=[C:20]1Cl.[OH-:10]>>C1=C[N-:23][CH:22]=[CH:21][C:20]1([OH:10])Cl 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][C:20]1=C(C=CN=C1)Cl.[OH-:10]>>[H-:21].C1=CN=C[C:20](=C1Cl)[OH:10] 10=20;20,21=21
8520

---

[H:8][C:5]1=[C:6]([N:4]=[C:3]([C:2](=[C:1]1[Cl:7])[H:12])[H:11])[H:9].[H:13][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('10\tsp3\tNone\t2', '1\tsigma\t7\t2')
n_O > π^*_C=C > π^*_C=N C1=C[N:23]=[CH:22][CH:21]=[C:20]1Cl.[OH-:10]>>C1=C[N-:23][CH:22]=[CH:21][C:20]1([OH:10])Cl 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-Cl C1=CN=CC=[C:20]1[Cl:21].[OH-:10]>>C1=CN=CC=[C:20]1[OH:10].[Cl-:21] 10=20;20,21=21
8520

---

[H:10][c:2]1[c:6]([n:7][c:8]([c:9]([c:1]1[O:3][H:4])[H:13])[H:12])[H:11].[H:14][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '11\tsigma\t6\t2; 7\tpi\t8\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccncc1.[OH-:10]>>[H:20][OH:10].c1cnccc1[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_N-C [H:20][c:21]1cc(c[cH:23][n:22]1)O.[OH-:10]>>[H:20][OH:10].[cH-:23]=cc(=c[c:21]=[n:22])O 10=20;20,21=21,22;22,23=23
8523

---

[H:4][C:3]([H:7])([H:8])[N+:1](=[O:2])[O-:6].[H:9][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('2\tsp2\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH2:21][N+](=O)[O-].[OH-:10]>>[H:20][OH:10].[CH2-:21][N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][N+](=[O:10])[O-].[OH-]>>[H:20][O+:10]=[N+]([CH2-:21])[O-].[OH-] 10=20;20,21=21
8526

---

[H:12][C-:7]([H:13])[N+:4](=[O:5])[O-:6].[H:11][C:1](=[O:2])[C:3]([H:8])([H:9])[H:10]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tpi\t5\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[CH:20]=[O:21].[CH2-:10][N+](=O)[O-]>>C[CH:20]([CH2:10][N+](=O)[O-])[O-:21] 10=20;20,21=21
π_N=O > π^*_C=O C[CH:20]=[O:21].[CH2-][N+:10](=[O:11])[O-]>>C[CH:20]([N+:10]([CH2-])([O-])[O+:11])[O-:21] 10,11=10,20;20,21=21
8529

---

[H:12][C:6]([H:13])([H:14])[C@:1]([H:2])([C:3]([H:4])([H:11])[N+:8](=[O:9])[O-:10])[O:7][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '12\tsigma\t6\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21]([C@@H](C)O)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].C[C@H]([CH-:21][N+](=O)[O-])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]([CH2:23][N+](=O)[O-])O.[OH-:10]>>[H:20][OH:10].[CH2-:23][N+](=O)[O-].[CH2:21]=[C@@H:22]O 10=20;20,21=21,22;22,23=23
8535

---

[H:12][C:6]([H:13])([H:14])[C@:1]([H:2])([C:3]([H:4])([H:11])[N+:8](=[O:9])[O-:10])[O:7][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_H-C [H:20][CH:21]([C@@H](C)O)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].C[C@H]([CH-:21][N+](=O)[O-])O 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C@H:20](C[N+](=O)[O-])O.[OH-:10]>>[CH3-:21].C([C@@H:20](O)[OH:10])[N+](=O)[O-] 10=20;20,21=21
8535

---

[H:12][C:6]([H:13])([H:14])[C@:1]([H:2])([C:3]([H:4])([H:11])[N+:8](=[O:9])[O-:10])[O:7][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_H-C [H:20][CH:21]([C@@H](C)O)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].C[C@H]([CH-:21][N+](=O)[O-])O 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C@H:21](C[N+](=O)[O-])O.[OH-:10]>>[CH3:20][OH:10].C([C@@H-:21]O)[N+](=O)[O-] 10=20;20,21=21
8535

---

[H:12][C:6]([H:13])([H:14])[C@:1]([H:2])([C:3]([H:4])([H:11])[N+:8](=[O:9])[O-:10])[O:7][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21]([C@@H](C)O)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].C[C@H]([CH-:21][N+](=O)[O-])O 10=20;20,21=21
n_O > σ^*_N-C C[C@H]([CH2:21][N+:20](=O)[O-])O.[OH-:10]>>C[C@H]([CH2-:21])O.[N+:20](=O)([OH:10])[O-] 10=20;20,21=21
8535

---

[H:12][C:6]([H:13])([H:14])[C@:1]([H:2])([C:3]([H:4])([H:11])[N+:8](=[O:9])[O-:10])[O:7][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tsigma\t10\t2')
n_O > σ^*_H-C [H:20][CH:21]([C@@H](C)O)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].C[C@H]([CH-:21][N+](=O)[O-])O 10=20;20,21=21
n_O > σ^*_N-O C[C@H](C[N+:20](=O)[O-:21])O.[OH-:10]>>C[C@H](C[N+:20](=O)[OH:10])O.[O-2:21] 10=20;20,21=21
8535

---

[H:12][C:6]([H:13])([H:14])[C@:1]([H:2])([C:3]([H:4])([H:11])[N+:8](=[O:9])[O-:10])[O:7][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '12\tsigma\t6\t2')
n_O > σ^*_H-C [H:20][CH:21]([C@@H](C)O)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].C[C@H]([CH-:21][N+](=O)[O-])O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@H](C[N+](=O)[O-])O.[OH-:10]>>[H:20][OH:10].[CH2-:21][C@H](C[N+](=O)[O-])O 10=20;20,21=21
8535

---

[H:12][C:6]([H:13])([H:14])[C@:1]([H:2])([C:3]([H:4])([H:11])[N+:8](=[O:9])[O-:10])[O:7][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('6\tsigma\t1\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21]([C@@H](C)O)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].C[C@H]([CH-:21][N+](=O)[O-])O 10=20;20,21=21
σ_C-C > σ^*_H-C [H:20][CH:21]([C@@H:11]([CH3:10])O)[N+](=O)[O-].[OH-]>>[H:20][CH3:10].[CH-:21]([C@@H+:11]O)[N+](=O)[O-].[OH-] 10,11=10,20;20,21=21
8535

---

[H:12][C:6]([H:13])([H:14])[C@:1]([H:2])([C:3]([H:4])([H:11])[N+:8](=[O:9])[O-:10])[O:7][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('8\tpi\t9\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21]([C@@H](C)O)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].C[C@H]([CH-:21][N+](=O)[O-])O 10=20;20,21=21
π_N=O > σ^*_H-C [H:20][CH:21]([C@@H](C)O)[N+:10](=[O:11])[O-].[OH-]>>[H:20][N+:10]([CH-:21][C@@H](C)O)([O-])[O+:11].[OH-] 10,11=10,20;20,21=21
8535

---

[H:12][C:6]([H:13])([H:14])[C@:1]([H:2])([C:3]([H:4])([H:11])[N+:8](=[O:9])[O-:10])[O:7][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10\tsigma\t8\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21]([C@@H](C)O)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].C[C@H]([CH-:21][N+](=O)[O-])O 10=20;20,21=21
σ_O-N > σ^*_H-C [H:20][CH:21]([C@@H](C)O)[N+:11](=O)[O-:10].[OH-]>>[H:20][O-:10].C[C@H]([CH-:21][N+2:11]=O)O.[OH-] 10,11=10,20;20,21=21
8535

---

[H:12][C:6]([H:13])([H:14])[C@:1]([H:2])([C:3]([H:4])([H:11])[N+:8](=[O:9])[O-:10])[O:7][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21]([C@@H](C)O)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].C[C@H]([CH-:21][N+](=O)[O-])O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]([C@@H](C)O)[N+](=O)[O-:10].[OH-]>>[H:20][O:10][N+](=O)[CH-:21][C@@H](C)O.[OH-] 10=20;20,21=21
8535

---

[H:12][C:2]([H:13])([H:14])[C@@:3]([H:4])([C:5]([H:15])([H:16])[N+:8](=[O:9])[O-:10])[O-:1].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H](C[N+](=O)[O-])[O-:10]>>[H:20][O:10][C@@H](C)C[N+](=O)[O-].[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].[CH3:11][C@@H:10](C[N+](=O)[O-])[O-]>>[H][C@@:10]([H:20])(C[N+](=O)[O-])[O-].[CH3+:11].[OH-:21] 10,11=10,20;20,21=21
8538

---

[H:12][C:2]([H:13])([H:14])[C@@:3]([H:4])([C:5]([H:15])([H:16])[N+:8](=[O:9])[O-:10])[O-:1].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tpi\t8\t2; 5\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H](C[N+](=O)[O-])[O-:10]>>[H:20][O:10][C@@H](C)C[N+](=O)[O-].[OH-:21] 10=20;20,21=21
σ_C-C > π_O=N > σ^*_H-O [H:20][OH:21].C[C@@H:13]([CH2:12][N+:11](=[O:10])[O-])[O-]>>[H:20][O:10][N+:11](=[CH2:12])[O-].C[C@H+:13][O-].[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
8538

---

[H:12][C:2]([H:13])([H:14])[C@@:3]([H:4])([C:5]([H:15])([H:16])[N+:8](=[O:9])[O-:10])[O-:1].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tpi\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H](C[N+](=O)[O-])[O-:10]>>[H:20][O:10][C@@H](C)C[N+](=O)[O-].[OH-:21] 10=20;20,21=21
π_O=N > σ^*_H-O [H:20][OH:21].C[C@@H](C[N+:11](=[O:10])[O-])[O-]>>[H:20][O:10][N+2:11](C[C@H](C)[O-])[O-].[OH-:21] 10,11=10,20;20,21=21
8538

---

[H:12][C:2]([H:13])([H:14])[C@@:3]([H:4])([C:5]([H:15])([H:16])[N+:8](=[O:9])[O-:10])[O-:1].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('15\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H](C[N+](=O)[O-])[O-:10]>>[H:20][O:10][C@@H](C)C[N+](=O)[O-].[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]([C@H](C)[O-])[N+](=O)[O-].[H:20][OH:21]>>[H:10][H:20].C[C@@H]([CH+:11][N+](=O)[O-])[O-].[OH-:21] 10,11=10,20;20,21=21
8538

---

[H:4][C:3]([H:7])([H:8])[N+:1](=[O:2])[O-:6].[H:9][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('1\tpi\t2\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH2:21][N+](=O)[O-].[OH-:10]>>[H:20][OH:10].[CH2-:21][N+](=O)[O-] 10=20;20,21=21
π_N=O > σ^*_H-C [H:20][CH2:21][N+:10](=[O:11])[O-].[OH-]>>[H:20][N+:10]([CH2-:21])([O-])[O+:11].[OH-] 10,11=10,20;20,21=21
8544

---

[H:4][C:3]([H:7])([H:8])[N+:1](=[O:2])[O-:6].[H:9][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('2\tpi\t1\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH2:21][N+](=O)[O-].[OH-:10]>>[H:20][OH:10].[CH2-:21][N+](=O)[O-] 10=20;20,21=21
π_O=N > σ^*_H-C [H:20][CH2:21][N+:11](=[O:10])[O-].[OH-]>>[H:20][O:10][N+2:11]([CH2-:21])[O-].[OH-] 10,11=10,20;20,21=21
8544

---

[H:4][C:3]([H:7])([H:8])[N+:1](=[O:2])[O-:6].[H:9][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsigma\t9\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH2:21][N+](=O)[O-].[OH-:10]>>[H:20][OH:10].[CH2-:21][N+](=O)[O-] 10=20;20,21=21
σ_O-H > σ^*_H-C [H:20][CH2:21][N+](=O)[O-].[H:11][O-:10]>>[H+:11].[H:20][O-:10].[CH2-:21][N+](=O)[O-] 10,11=10,20;20,21=21
8544

---

[H:15][C-:7]([H:16])[N+:5](=[O:6])[O-:8].[H:9][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t5\t2', '1\tpi\t2\t2')
n_C > π^*_C=O C[C:20](=[O:21])C.[CH2-:10][N+](=O)[O-]>>C[C:20](C)([CH2:10][N+](=O)[O-])[O-:21] 10=20;20,21=21
σ_C-N > π^*_C=O C[C:20](=[O:21])C.[CH2-:10][N+:11](=O)[O-]>>C[C:20](C)([CH2-:10])[O-:21].[N+2:11](=O)[O-] 10,11=10,20;20,21=21
8547

---

[H:12][C:2]([H:13])([H:14])[C:3]([C:4]([H:15])([H:16])[H:17])([C:5]([H:18])([H:19])[N+:8](=[O:9])[O-:10])[O-:1].[H:10006][O:10007][H:10011].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)(C[N+](=O)[O-])[O-:10].O>>[H:20][O:10]C(C)(C)C[N+](=O)[O-].O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH:21].CC(C)(C[N+](=O)[O-])[O-].[OH2:10]>>[H:20][OH2+:10].CC(C)(C[N+](=O)[O-])[O-].[OH-:21] 10=20;20,21=21
8552

---

[H:12][C:2]([H:13])([H:14])[C:1]([C:6]([H:15])([H:16])[H:17])([C:3]([H:4])([H:11])[N+:8](=[O:9])[O-:10])[O:7][H:18].[H:19][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '3\tsigma\t8\t2')
n_O > σ^*_H-C [H:20][CH:21](C(C)(C)O)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].CC(C)([CH-:21][N+](=O)[O-])O 10=20;20,21=21
n_O > σ^*_C-N CC(C)([CH2:20][N+:21](=O)[O-])O.[OH-:10]>>CC(C)([CH2:20][OH:10])O.[N:21](=O)[O-] 10=20;20,21=21
8553

---

[H:12][C:2]([H:13])([H:14])[C:1]([C:6]([H:15])([H:16])[H:17])([C:3]([H:4])([H:11])[N+:8](=[O:9])[O-:10])[O:7][H:18].[H:19][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '12\tsigma\t2\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C(C)(C)O)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].CC(C)([CH-:21][N+](=O)[O-])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](C)([CH2:23][N+](=O)[O-])O.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH2:21])O.[CH2-:23][N+](=O)[O-] 10=20;20,21=21,22;22,23=23
8553

---

[H:12][C:2]([H:13])([H:14])[C:1]([C:6]([H:15])([H:16])[H:17])([C:3]([H:4])([H:11])[N+:8](=[O:9])[O-:10])[O:7][H:18].[H:19][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('2\tsigma\t1\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C(C)(C)O)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].CC(C)([CH-:21][N+](=O)[O-])O 10=20;20,21=21
σ_C-C > σ^*_H-C [H:20][CH:21]([C:11]([CH3:10])(C)O)[N+](=O)[O-].[OH-]>>[H:20][CH3:10].C[C+:11]([CH-:21][N+](=O)[O-])O.[OH-] 10,11=10,20;20,21=21
8553

---

[H:4][C:3]([H:7])([H:8])[N+:1](=[O:2])[O-:6].[H:9][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tsigma\t6\t2')
n_O > σ^*_H-C [H:20][CH2:21][N+](=O)[O-].[OH-:10]>>[H:20][OH:10].[CH2-:21][N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_N-O [H:20][CH2:21][N+:22](=O)[O-:23].[OH-:10]>>[H:20][OH:10].[CH2:21]=[N+:22]=O.[O-2:23] 10=20;20,21=21,22;22,23=23
8556

---

[H:4][C:3]([H:7])([H:8])[N+:1](=[O:2])[O-:6].[H:10009][O-:10005].[H:9][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10009\t2')
n_O > σ^*_H-C [H:20][CH2:21][N+](=O)[O-].[OH-].[OH-:10]>>[H:20][OH:10].[CH2-:21][N+](=O)[O-].[OH-] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O-:20].C[N+](=O)[O-].[OH-:10]>>[H-:21].C[N+](=O)[O-].[OH:10][O-:20] 10=20;20,21=21
8557

---

[H:19][C-:7]([H:20])[N+:8](=[O:9])[O-:10].[H:16][C:6]([H:17])([H:18])[C:1](=[O:2])[O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:10][N+](=O)[O-]>>CCO[C:20](C)([CH2:10][N+](=O)[O-])[O-:21] 10=20;20,21=21
n_C > σ^*_C-C CCO[C:21](=O)[CH3:20].[CH2-:10][N+](=O)[O-]>>[CH3:20][CH2:10][N+](=O)[O-].CCO[C-:21]=O 10=20;20,21=21
8559

---

[H:19][C-:7]([H:20])[N+:8](=[O:9])[O-:10].[H:16][C:6]([H:17])([H:18])[C:1](=[O:2])[O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t4\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:10][N+](=O)[O-]>>CCO[C:20](C)([CH2:10][N+](=O)[O-])[O-:21] 10=20;20,21=21
σ_C-C > π^*_C=O [CH3:10][CH2:11]O[C:20](=[O:21])C.[CH2-][N+](=O)[O-]>>C[C:20]([CH3:10])([O-:21])O[CH2+:11].[CH2-][N+](=O)[O-] 10,11=10,20;20,21=21
8559

---

[H:19][C-:7]([H:20])[N+:8](=[O:9])[O-:10].[H:16][C:6]([H:17])([H:18])[C:1](=[O:2])[O:5][C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t8\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:10][N+](=O)[O-]>>CCO[C:20](C)([CH2:10][N+](=O)[O-])[O-:21] 10=20;20,21=21
σ_O-N > π^*_C=O CCO[C:20](=[O:21])C.[CH2-][N+:11](=O)[O-:10]>>CCO[C:20](C)([O-:10])[O-:21].[CH2-][N+2:11]=O 10,11=10,20;20,21=21
8559

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[O:3][C@:1]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[N+:8](=[O:9])[O-:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tsigma\t7\t2; 8\tpi\t9\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(C[N+](=O)[O-])[O-:10]>>CC[O-:21].C[C@:20](=[O:10])C[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C > π^*_N=O [H:20][CH:21]([C@](C)([O-:10])OCC)[N+:22](=[O:23])[O-]>>[H:20][O:10][C@@](C)([CH:21]=[N+:22]([O-:23])[O-])OCC 10=20;20,21=21,22;22,23=23
8562

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[O:3][C@:1]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[N+:8](=[O:9])[O-:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(C[N+](=O)[O-])[O-:10]>>CC[O-:21].C[C@:20](=[O:10])C[N+](=O)[O-] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10]C[O:21][C@:20](C)(C[N+](=O)[O-])[O-]>>[H+:11].C[C@:20]([CH2:10]C[O-:21])(C[N+](=O)[O-])[O-] 10,11=10,20;20,21=21
8562

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[O:3][C@:1]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[N+:8](=[O:9])[O-:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(C[N+](=O)[O-])[O-:10]>>CC[O-:21].C[C@:20](=[O:10])C[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_C-O CC[O:21][C@:20](C)(C[N+](=[O:10])[O-])[O-]>>CC[O-:21].C[C@:20]1(C[N+](=[O+:10]1)[O-])[O-] 10=20;20,21=21
8562

---

[H:11][C:6]([H:12])([H:13])[C:1](=[O:2])[C:3]([H:4])([H:10])[N+:7](=[O:8])[O-:9].[H:14][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=N > σ^*_C-H [H:23][CH:22](C(=O)C)[N+:21](=[O:20])[O-].[OH-:10]>>[H-:23].CC(=O)[CH:22]=[N+:21]([O-])[O:20][OH:10] 10=20;20,21=21,22;22,23=23
8565

---

[H:11][C:6]([H:12])([H:13])[C:1](=[O:2])[C:3]([H:4])([H:10])[N+:7](=[O:8])[O-:9].[H:14][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 7\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_N-O [H:20][CH:21](C(=O)C)[N+:22](=O)[O-:23].[OH-:10]>>[H:20][OH:10].CC(=O)[CH:21]=[N+:22]=O.[O-2:23] 10=20;20,21=21,22;22,23=23
8565

---

[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[O:3][C@@:1]([C:6]([H:16])([H:17])[H:18])([C:7]([H:19])([H:20])[N+:8](=[O:9])[O-:10])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)(C[N+](=O)[O-])[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])C[N+](=O)[O-] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][CH2:11][O:21][C@@:20](C)(C[N+](=O)[O-])[O-]>>[CH3:10][C@:20](C)(C[N+](=O)[O-])[O-].[CH2+:11][O-:21] 10,11=10,20;20,21=21
8568

---

[H:11][C-:7]([H:12])[C:4]#[N:5].[H:10010][C:10001](=[O:10002])[C:10003]([H:10006])([H:10008])[H:10009].[H:10][C:1](=[O:2])[C:3]([H:6])([H:8])[H:9]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_C > π^*_C=O CC=O.C[CH:20]=[O:21].[CH2-:10]C#N>>CC=O.C[CH:20]([CH2:10]C#N)[O-:21] 10=20;20,21=21
n_O > π^*_C=O CC=[O:10].C[CH:20]=[O:21].[CH2-]C#N>>CC=[O+:10][CH:20](C)[O-:21].[CH2-]C#N 10=20;20,21=21
8576

---

[H:11][C:2]([H:12])([H:13])[C@:3]([H:4])([C:5]([H:14])([H:15])[C:8]#[N:9])[O-:1].[H:6][O:7][H:10]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t3\t2; 5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H](CC#N)[O-:10]>>[H:20][O:10][C@H](C)CC#N.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21](C)([CH2:22][C:23]#N)[O-:10].O>>[H:20][O:10][C@@:21](=[CH2:22])C.[C-:23]#N.O 10=20;20,21=21,22;22,23=23
8577

---

[H:11][C:2]([H:12])([H:13])[C@:3]([H:4])([C:5]([H:14])([H:15])[C:8]#[N:9])[O-:1].[H:6][O:7][H:10]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H](CC#N)[O-:10]>>[H:20][O:10][C@H](C)CC#N.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@H:11]([CH2:10]C#N)[O-]>>[H:20][CH2:10]C#N.C[C@@H+:11][O-].[OH-:21] 10,11=10,20;20,21=21
8577

---

[H:11][C:8]([H:12])([H:13])[C@:6]([H:7])([C:3]([H:4])([H:10])[C:1]#[N:2])[O:9][H:14].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([CH-:21]C#N)O 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C#N)[C@@H](C)O.[OH-:10]>>[H-:21].C[C@H]([CH:20](C#N)[OH:10])O 10=20;20,21=21
8580

---

[H:11][C:8]([H:12])([H:13])[C@:6]([H:7])([C:3]([H:4])([H:10])[C:1]#[N:2])[O:9][H:14].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([CH-:21]C#N)O 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20](C)(CC#N)O.[OH-:10]>>[H-:21].C[C@@:20](CC#N)(O)[OH:10] 10=20;20,21=21
8580

---

[H:11][C:8]([H:12])([H:13])[C@:6]([H:7])([C:3]([H:4])([H:10])[C:1]#[N:2])[O:9][H:14].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '14\tsigma\t9\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([CH-:21]C#N)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-H [H:23][C@@:22](C)(CC#N)[O:21][H:20].[OH-:10]>>[H-:23].[H:20][OH:10].C[C@@:22](=[O:21])CC#N 10=20;20,21=21,22;22,23=23
8580

---

[H:11][C:8]([H:12])([H:13])[C@:6]([H:7])([C:3]([H:4])([H:10])[C:1]#[N:2])[O:9][H:14].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 6\tsigma\t9\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([CH-:21]C#N)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C#N)[C@@H:22](C)[OH:23].[OH-:10]>>[H:20][OH:10].C[C@@H:22]=[CH:21]C#N.[OH-:23] 10=20;20,21=21,22;22,23=23
8580

---

[H:11][C:8]([H:12])([H:13])[C@:6]([H:7])([C:3]([H:4])([H:10])[C:1]#[N:2])[O:9][H:14].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('9\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([CH-:21]C#N)O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C#N)[C@@H](C)[OH:10].[OH-]>>[H:20][OH+:10][C@H](C)[CH-:21]C#N.[OH-] 10=20;20,21=21
8580

---

[H:11][C:2]([H:12])([H:13])[C@@:3]([H:4])([C:5]([H:14])([H:15])[C:8]#[N:9])[O-:1].[H:6][O:7][H:10]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H](CC#N)[O-:10]>>[H:20][O:10][C@@H](C)CC#N.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@H:21]([CH2:20]C#N)[O-:10].O>>C[C@H-:21][O:10][CH2:20]C#N.O 10=20;20,21=21
8583

---

[H:11][C:2]([H:12])([H:13])[C@@:3]([H:4])([C:5]([H:14])([H:15])[C:8]#[N:9])[O-:1].[H:6][O:7][H:10]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('4\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H](CC#N)[O-:10]>>[H:20][O:10][C@@H](C)CC#N.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@:11](C)(CC#N)[O-].[H:20][OH:21]>>[H:10][H:20].C[C@@+:11](CC#N)[O-].[OH-:21] 10,11=10,20;20,21=21
8583

---

[H:11][C:8]([H:12])([H:13])[C@@:6]([H:7])([C:3]([H:4])([H:10])[C:1]#[N:2])[O:9][H:14].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '11\tsigma\t8\t2; 6\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([CH-:21]C#N)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22]([CH2:23]C#N)O.[OH-:10]>>[H:20][OH:10].[CH2-:23]C#N.[CH2:21]=[C@H:22]O 10=20;20,21=21,22;22,23=23
8586

---

[H:11][C:8]([H:12])([H:13])[C@@:6]([H:7])([C:3]([H:4])([H:10])[C:1]#[N:2])[O:9][H:14].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('1\tpi\t2\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([CH-:21]C#N)O 10=20;20,21=21
π_C#N > σ^*_H-C [H:20][CH:21]([C:10]#[N:11])[C@H](C)O.[OH-]>>[H:20][C:10](=[N+:11])[CH-:21][C@H](C)O.[OH-] 10,11=10,20;20,21=21
8586

---

[H:11][C:8]([H:12])([H:13])[C@@:6]([H:7])([C:3]([H:4])([H:10])[C:1]#[N:2])[O:9][H:14].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('8\tsigma\t6\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([CH-:21]C#N)O 10=20;20,21=21
σ_C-C > σ^*_H-C [H:20][CH:21](C#N)[C@H:11]([CH3:10])O.[OH-]>>[H:20][CH3:10].[CH-:21]([C@H+:11]O)C#N.[OH-] 10,11=10,20;20,21=21
8586

---

[H:4][C:3]([H:6])([H:7])[C:1]#[N:2].[H:8][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C [H:20][CH2:21]C#N.[OH-:10]>>[H:20][OH:10].[CH2-:21]C#N 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C#N.[OH-:10]>>[H-:21].[CH2:20](C#N)[OH:10] 10=20;20,21=21
8589

---

[H:4][C:3]([H:6])([H:7])[C:1]#[N:2].[H:8][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C [H:20][CH2:21]C#N.[OH-:10]>>[H:20][OH:10].[CH2-:21]C#N 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C:21]#N.[OH-:10]>>[CH3:20][OH:10].[C-:21]#N 10=20;20,21=21
8589

---

[H:14][C-:7]([H:15])[C:5]#[N:6].[H:8][C:3]([H:9])([H:10])[C:1](=[O:2])[C:4]([H:11])([H:12])[H:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_C > π^*_C=O C[C:20](=[O:21])C.[CH2-:10]C#N>>C[C:20](C)([CH2:10]C#N)[O-:21] 10=20;20,21=21
n_C > σ^*_C-C [CH3:21][C:20](=O)C.[CH2-:10]C#N>>[CH3-:21].C[C:20](=O)[CH2:10]C#N 10=20;20,21=21
8592

---

[H:11][C:2]([H:12])([H:13])[C:3]([C:4]([H:14])([H:15])[H:16])([C:5]([H:17])([H:18])[C:8]#[N:9])[O-:1].[H:6][O:7][H:10]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)(CC#N)[O-:10]>>[H:20][O:10]C(C)(C)CC#N.[OH-:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH:20].CC(C)(CC#N)[O-:10]>>[H-:21].CC(C)(CC#N)[O:10][OH:20] 10=20;20,21=21
8595

---

[H:11][C:2]([H:12])([H:13])[C:3]([C:4]([H:14])([H:15])[H:16])([C:5]([H:17])([H:18])[C:8]#[N:9])[O-:1].[H:6][O:7][H:10]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tpi\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)(CC#N)[O-:10]>>[H:20][O:10]C(C)(C)CC#N.[OH-:21] 10=20;20,21=21
π_N#C > σ^*_H-O [H:20][OH:21].CC(C)(C[C:11]#[N:10])[O-]>>[H:20][N:10]=[C+:11]CC(C)(C)[O-].[OH-:21] 10,11=10,20;20,21=21
8595

---

[H:11][C:7]([H:12])([H:13])[C:6]([C:8]([H:14])([H:15])[H:16])([C:3]([H:4])([H:10])[C:1]#[N:2])[O:9][H:17].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('9\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)C(C)(C)O.[OH-:10]>>[H:20][OH:10].CC(C)([CH-:21]C#N)O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C#N)C(C)(C)[OH:10].[OH-]>>[H:20][OH+:10]C(C)(C)[CH-:21]C#N.[OH-] 10=20;20,21=21
8598

---

[H:10011][C:10007]([H:10012])([H:10013])[C:10006]([C:10008]([H:10014])([H:10015])[H:10016])([C:10003]([H:10004])([H:10010])[C:10001]#[N:10002])[O:10009][H:10017].[H:11][C:7]([H:12])([H:13])[C:6]([C:8]([H:14])([H:15])[H:16])([C:3]([H:4])([H:10])[C:1]#[N:2])[O:9][H:17].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)C(C)(C)O.CC(C)(CC#N)O.[OH-:10]>>[H:20][OH:10].CC(C)(CC#N)O.CC(C)([CH-:21]C#N)O 10=20;20,21=21
σ_C-C > σ^*_H-C [H:20][CH:21](C#N)C(C)(C)O.C[C:11](C)([CH2:10]C#N)O.[OH-]>>[H:20][CH2:10]C#N.C[C+:11](C)O.CC(C)([CH-:21]C#N)O.[OH-] 10,11=10,20;20,21=21
8600

---

[H:18][C-:7]([H:19])[C:8]#[N:9].[H:15][C:6]([H:16])([H:17])[C:1](=[O:2])[O:5][C:4]([H:13])([H:14])[C:3]([H:10])([H:11])[H:12]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '15\tsigma\t6\t2; 1\tpi\t2\t2')
n_C > π^*_C=O CCO[C:20](=[O:21])C.[CH2-:10]C#N>>CCO[C:20](C)([CH2:10]C#N)[O-:21] 10=20;20,21=21
n_C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.[CH2-:10]C#N>>[H:20][CH2:10]C#N.CCO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
8604

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[O:3][C@:1]([C:6]([H:15])([H:16])[H:17])([C:7]([H:18])([H:19])[C:8]#[N:9])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(CC#N)[O-:10]>>CC[O-:21].C[C@:20](=[O:10])CC#N 10=20;20,21=21
n_O > σ^*_C-C CCO[C@](C)([CH2:21][C:20]#N)[O-:10]>>CCO[C@](C)([CH2-:21])[O:10][C:20]#N 10=20;20,21=21
8607

---

[H:10][C:8]([H:11])([H:12])[C:1](=[O:2])[C:3]([H:4])([H:9])[C:6]#[N:7].[H:13][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C:21](=O)[CH2:20]C#N.[OH-:10]>>C[C-:21]=O.[CH2:20](C#N)[OH:10] 10=20;20,21=21
8610

---

[H:10][C:8]([H:11])([H:12])[C:1](=[O:2])[C:3]([H:4])([H:9])[C:6]#[N:7].[H:13][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][C:21](=O)CC#N.[OH-:10]>>[CH3:20][OH:10].C([C-:21]=O)C#N 10=20;20,21=21
8610

---

[H:10][C:8]([H:11])([H:12])[C:1](=[O:2])[C:3]([H:4])([H:9])[C:6]#[N:7].[H:13][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsp\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C#[N:10])[C:22](=[O:23])C.[OH-]>>[H:20][N+:10]#C[CH:21]=[C:22](C)[O-:23].[OH-] 10=20;20,21=21,22;22,23=23
8610

---

[H:10010][C:10008]([H:10011])([H:10012])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10009])[C:10006]#[N:10007].[H:10][C:8]([H:11])([H:12])[C:1](=[O:2])[C:3]([H:4])([H:9])[C:6]#[N:7].[H:13][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])C.CC(=O)CC#N.[OH-:10]>>[H:20][OH:10].CC(=O)CC#N.C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C#N)C(=O)C.[H:20][CH:21](C#N)[C:22](=[O:23])C.[OH-]>>[H:10][H:20].C[C:22](=[CH:21]C#N)[O-:23].CC(=O)[CH+:11]C#N.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8612

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[O:3][C@@:1]([C:6]([H:15])([H:16])[H:17])([C:7]([H:18])([H:19])[C:8]#[N:9])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2; 7\tsigma\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)(CC#N)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])CC#N 10=20;20,21=21
σ_C-H > π_N#C > σ^*_C-O [H:13][CH:12]([C:11]#[N:10])[C@@:20](C)([O-])[O:21]CC>>[H+:13].CC[O-:21].C[C@@:20]1([CH:12]=[C:11]=[N:10]1)[O-] 10,11=10,20;12,13=11,12;20,21=21
8613

---

[H:10010][C:10004]([H:10011])([H:10012])[C:10005]([H:10013])([H:10014])[O:10003][C@@:10001]([C:10006]([H:10015])([H:10016])[H:10017])([C:10007]([H:10018])([H:10019])[C:10008]#[N:10009])[O-:10002].[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[O:3][C@@:1]([C:6]([H:15])([H:16])[H:17])([C:7]([H:18])([H:19])[C:8]#[N:9])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](C)(CC#N)[O-].CC[O:21][C@@:20](C)(CC#N)[O-:10]>>CC[O-:21].CCO[C@@](C)(CC#N)[O-].C[C@@:20](=[O:10])CC#N 10=20;20,21=21
σ_C-C > σ^*_C-O CCO[C@@:10]([CH3:11])(CC#N)[O-].CC[O:21][C@@:20](C)(CC#N)[O-]>>[CH3+:11].CC[O-:21].CCO[C@:10](CC#N)([C@:20](C)(CC#N)[O-])[O-] 10,11=10,20;20,21=21
8615

---

[H:9][C:2]([H:10])([H:11])[C:1]([C:7]#[N:8])([C:6]([H:12])([H:13])[H:14])[O:3][H:4].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]C(C)(C)C#N.[OH-:10]>>[H:20][OH:10].CC(C)(C#N)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C:20](C)(C#N)O.[OH-:10]>>[CH3-:21].C[C:20](C#N)(O)[OH:10] 10=20;20,21=21
8616

---

[H:9][C:2]([H:10])([H:11])[C:1]([C:7]#[N:8])([C:6]([H:12])([H:13])[H:14])[O:3][H:4].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]C(C)(C)C#N.[OH-:10]>>[H:20][OH:10].CC(C)(C#N)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(C)(C#N)O.[OH-:10]>>[H-:21].CC([CH2:20][OH:10])(C#N)O 10=20;20,21=21
8616

---

[H:9][C:2]([H:10])([H:11])[C:1]([C:7]#[N:8])([C:6]([H:12])([H:13])[H:14])[O:3][H:4].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('7\tpi\t8\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(C)(C)C#N.[OH-:10]>>[H:20][OH:10].CC(C)(C#N)[O-:21] 10=20;20,21=21
π_C#N > σ^*_H-O [H:20][O:21]C(C)(C)[C:10]#[N:11].[OH-]>>[H:20][C:10](=[N+:11])C(C)(C)[O-:21].[OH-] 10,11=10,20;20,21=21
8616

---

[H:7][C:1]([H:8])([C:2]#[N:6])[O:3][H:4].[H:9][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tpi\t6\t2')
n_O > σ^*_H-O [H:20][O:21]CC#N.[OH-:10]>>[H:20][OH:10].C(C#N)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C#N [H:20][CH:21]([C:22]#[N:23])O.[OH-:10]>>[H:20][OH:10].[CH:21](=[C:22]=[N-:23])O 10=20;20,21=21,22;22,23=23
8622

---

[H:7][C:1]([H:8])([C:2]#[N:6])[O:3][H:4].[H:9][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('6\tpi\t2\t2; 1\tsigma\t7\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]CC#N.[OH-:10]>>[H:20][OH:10].C(C#N)[O-:21] 10=20;20,21=21
σ_C-H > π_N#C > σ^*_H-O [H:13][CH:12]([C:11]#[N:10])[O:21][H:20].[OH-]>>[H+:13].[H:20][N:10]=[C:11]=[CH:12][O-:21].[OH-] 10,11=10,20;12,13=11,12;20,21=21
8622

---

[H:21][C:9]1([C:8]([C:7]([C@:6]([C@@:11]([C:10]1([H:23])[H:24])([H:12])[C:13]([H:25])([H:26])[H:27])([C:1](=[O:2])[C:3]([H:4])([H:15])[H:16])[Cl:14])([H:17])[H:18])([H:19])[H:20])[H:22].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(CCCC[C@@H]1C)Cl.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[C@@:23]1(CCCC[C@@H]1C)Cl.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@-:23]1Cl.[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
8628

---

[H:21][C:9]1([C:8]([C:7]([C@:6]([C@@:11]([C:10]1([H:23])[H:24])([H:12])[C:13]([H:25])([H:26])[H:27])([C:1](=[O:2])[C:3]([H:4])([H:15])[H:16])[Cl:14])([H:17])[H:18])([H:19])[H:20])[H:22].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t8\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(CCCC[C@@H]1C)Cl.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@@H]([C@@](C1)(C(=O)C)Cl)C.[OH-:10]>>[H:20][OH:10].C[C@@H]([CH2-:23])[C@@](C[CH:21]=[CH2:22])(C(=O)C)Cl 10=20;20,21=21,22;22,23=23
8628

---

[H:21][C:9]1([C:8]([C:7]([C@:6]([C@@:11]([C:10]1([H:23])[H:24])([H:12])[C:13]([H:25])([H:26])[H:27])([C:1](=[O:2])[C:3]([H:4])([H:15])[H:16])[Cl:14])([H:17])[H:18])([H:19])[H:20])[H:22].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(CCCC[C@@H]1C)Cl.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1([CH2:11][CH2:10]CC[C@@H]1C)Cl.[OH-]>>[H:20][CH2:10]CC[C@H](C)[C@@]([CH2+:11])([C:22](=[CH2:21])[O-:23])Cl.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8628

---

[H:21][C:9]1([C:8]([C:7]([C@:6]([C@@:11]([C:10]1([H:23])[H:24])([H:12])[C:13]([H:25])([H:26])[H:27])([C:1](=[O:2])[C:3]([H:4])([H:15])[H:16])[Cl:14])([H:17])[H:18])([H:19])[H:20])[H:22].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(CCCC[C@@H]1C)Cl.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(C[CH2:10][CH2:11]C[C@@H]1C)Cl.[OH-]>>[H:20][CH2:10]C[C@]([C@@H](C)C[CH2+:11])([C:22](=[CH2:21])[O-:23])Cl.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8628

---

[H:21][C:9]1([C:8]([C:7]([C@:6]([C@@:11]([C:10]1([H:23])[H:24])([H:12])[C:13]([H:25])([H:26])[H:27])([C:1](=[O:2])[C:3]([H:4])([H:15])[H:16])[Cl:14])([H:17])[H:18])([H:19])[H:20])[H:22].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(CCCC[C@@H]1C)Cl.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(C[CH2:11][CH2:10]C[C@@H]1C)Cl.[OH-]>>[H:20][CH2:10]C[C@H](C)[C@@](C[CH2+:11])([C:22](=[CH2:21])[O-:23])Cl.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8628

---

[H:21][C:9]1([C:8]([C:7]([C@:6]([C@@:11]([C:10]1([H:23])[H:24])([H:12])[C:13]([H:25])([H:26])[H:27])([C:1](=[O:2])[C:3]([H:4])([H:15])[H:16])[Cl:14])([H:17])[H:18])([H:19])[H:20])[H:22].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(CCCC[C@@H]1C)Cl.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(CCC[CH2:10][C@@H:11]1C)Cl.[OH-]>>[H:20][CH2:10]CCC[C@]([C@@H+:11]C)([C:22](=[CH2:21])[O-:23])Cl.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8628

---

[H:21][C:9]1([C:8]([C:7]([C@:6]([C@@:11]([C:10]1([H:23])[H:24])([H:12])[C:13]([H:25])([H:26])[H:27])([C:1](=[O:2])[C:3]([H:4])([H:15])[H:16])[Cl:14])([H:17])[H:18])([H:19])[H:20])[H:22].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(CCCC[C@@H]1C)Cl.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@:11]1(CCCC[C@@H:10]1C)Cl.[OH-]>>[H][C@@:10]([H:20])(C)CCCC[C@+:11]([C:22](=[CH2:21])[O-:23])Cl.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8628

---

[H:21][C:9]1([C:8]([C:7]([C@:6]([C@@:11]([C:10]1([H:23])[H:24])([H:12])[C:13]([H:25])([H:26])[H:27])([C:1](=[O:2])[C:3]([H:4])([H:15])[H:16])[Cl:14])([H:17])[H:18])([H:19])[H:20])[H:22].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(CCCC[C@@H]1C)Cl.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(CCCC[C@:11]1([H:10])C)Cl.[OH-]>>[H:10][H:20].C[C@+:11]1CCCC[C@]1([C:22](=[CH2:21])[O-:23])Cl.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8628

---

[H:24][C:3](=[C:1]([C@@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '16\tsigma\t9\t2; 7\tsigma\t8\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCC[C@]([C@@:22]1([H:23])C)([C:11](=[CH2:10])[O-:12])Cl>>[H-:23].[H:20][CH2:10][C:11](=[O:12])[C@@]1(CCC[CH:21]=[C@@:22]1C)Cl 10,11=10,20;12=11;20,21=21,22;22,23=23
8631

---

[H:24][C:3](=[C:1]([C@@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '22\tsigma\t12\t2; 11\tsigma\t10\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[C@@H]([C@@]1([C:11](=[CH2:10])[O-:12])Cl)C>>[H:20][CH2:10][C:11](=[O:12])[C@]([CH:21]=[CH2:22])([C@@H](C)C[CH2-:23])Cl 10,11=10,20;12=11;20,21=21,22;22,23=23
8631

---

[H:24][C:3](=[C:1]([C@@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('12\tsigma\t22\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH:10]1CCC[C@@H]([C@@:20]1(C(=C)[O-])[Cl:21])C>>[H+:11].C[C@H]1CCC[CH:10]=[C@@:20]1C(=C)[O-].[Cl-:21] 10,11=10,20;20,21=21
8631

---

[H:24][C:3](=[C:1]([C@@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('22\tsigma\t12\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH:11]1CCC[C@@H]([C@@:20]1(C(=C)[O-])[Cl:21])C>>[H:10][C@@:20]1([CH+:11]CCC[C@@H]1C)C(=C)[O-].[Cl-:21] 10,11=10,20;20,21=21
8631

---

[H:10024][C:10003](=[C:10001]([C@@:10004]1([C:10012]([C:10011]([C:10010]([C:10009]([C@:10007]1([H:10008])[C:10006]([H:10013])([H:10014])[H:10015])([H:10016])[H:10017])([H:10018])[H:10019])([H:10020])[H:10021])([H:10022])[H:10023])[Cl:10005])[O-:10002])[H:10025].[H:24][C:3](=[C:1]([C@@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '10001\tpi\t10003\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@]1(C(=C)[O-])Cl.C[C@H]1CCCC[C@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@@:20]12[CH2:10][C:11]2=[O:12].C[C@H]1CCCC[C@]1(C(=C)[O-])Cl.[Cl-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C C[C@H]1CCCC[C@]1([C:20](=[CH2:21])[O-])Cl.C[C@H]1CCCC[C@]1([C:11](=[CH2:10])[O-:12])Cl>>C[C@H]1CCCC[C@]1([C:11](=[O:12])[CH2:10][C:20]([CH2-:21])([C@@]2(CCCC[C@@H]2C)Cl)[O-])Cl 10,11=10,20;12=11;20,21=21
8632

---

[H:24][C:12]1([C:1](=[O:2])[C@:11]12[C:10]([C:9]([C:8]([C:7]([C@:4]2([H:6])[C:3]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:25].[H:26][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t3\t2; 4\tsigma\t7\t2')
n_O > π^*_C=O C[C@H]1CCCC[C@@]12C[C:20]2=[O:21].[OH-:10]>>C[C@H]1CCCC[C@@]12C[C:20]2([OH:10])[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]1[CH2:23]CCC[C@@]12CC2=O.[OH-:10]>>[H:20][OH:10].[CH2-:23]CCC[C@@]1(CC1=O)[C@@H:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
8634

---

[H:24][C:12]1([C:1](=[O:2])[C@:11]12[C:10]([C:9]([C:8]([C:7]([C@:4]2([H:6])[C:3]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:25].[H:26][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t8\t2; 7\tsigma\t4\t2')
n_O > π^*_C=O C[C@H]1CCCC[C@@]12C[C:20]2=[O:21].[OH-:10]>>C[C@H]1CCCC[C@@]12C[C:20]2([OH:10])[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@@]2(CC2=O)[C@H:23]([CH2:22]1)C.[OH-:10]>>[H:20][OH:10].C[C@@H-:23][C@]1(CC1=O)CC[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
8634

---

[H:24][C:12]1([C:1](=[O:2])[C@:11]12[C:10]([C:9]([C:8]([C:7]([C@:4]2([H:6])[C:3]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:25].[H:26][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > π^*_C=O C[C@H]1CCCC[C@@]12C[C:20]2=[O:21].[OH-:10]>>C[C@H]1CCCC[C@@]12C[C:20]2([OH:10])[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H]1[CH2:21][CH2:20]CC[C@@]12CC2=O.[OH-:10]>>C[C@@H]([CH2-:21])[C@]1(CC1=O)CC[CH2:20][OH:10] 10=20;20,21=21
8634

---

[H:24][C:12]1([C:1](=[O:2])[C@:11]12[C:10]([C:9]([C:8]([C:7]([C@:4]2([H:6])[C:3]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:25].[H:26][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > π^*_C=O C[C@H]1CCCC[C@@]12C[C:20]2=[O:21].[OH-:10]>>C[C@H]1CCCC[C@@]12C[C:20]2([OH:10])[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@@H]([C@:22]12[CH2:23]C2=O)C.[OH-:10]>>[H:20][OH:10].C[C@H]1CCC[CH:21]=[C@@:22]1C(=O)[CH2-:23] 10=20;20,21=21,22;22,23=23
8634

---

[H:24][C:12]1([C:1](=[O:2])[C@:11]12[C:10]([C:9]([C:8]([C:7]([C@:4]2([H:6])[C:3]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:25].[H:26][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t12\t2')
n_O > π^*_C=O C[C@H]1CCCC[C@@]12C[C:20]2=[O:21].[OH-:10]>>C[C@H]1CCCC[C@@]12C[C:20]2([OH:10])[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H]1CCCC[C@@]12[CH2:21][C:20]2=O.[OH-:10]>>C[C@H]1CCCC[C@]1([CH2-:21])[C:20](=O)[OH:10] 10=20;20,21=21
8634

---

[H:24][C:12]1([C:1](=[O:2])[C@:11]12[C:10]([C:9]([C:8]([C:7]([C@:4]2([H:6])[C:3]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:25].[H:26][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t16\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C@H]1CCCC[C@@]12C[C:20]2=[O:21].[OH-:10]>>C[C@H]1CCCC[C@@]12C[C:20]2([OH:10])[O-:21] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]1CCC[C@]2([C@H]1C)C[C:20]2=[O:21].[OH-]>>[H+:11].C[C@H]1[CH:10]2CCC[C@]13[C:20]2(C3)[O-:21].[OH-] 10,11=10,20;20,21=21
8634

---

[H:24][C:12]1([C:1](=[O:2])[C@:11]12[C:10]([C:9]([C:8]([C:7]([C@:4]2([H:6])[C:3]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:25].[H:26][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('20\tsigma\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C@H]1CCCC[C@@]12C[C:20]2=[O:21].[OH-:10]>>C[C@H]1CCCC[C@@]12C[C:20]2([OH:10])[O-:21] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11]1CC[C@@H]([C@@]2(C1)C[C:20]2=[O:21])C.[OH-]>>[H:10][C:20]1(C[C@@]12C[CH+:11]CC[C@@H]2C)[O-:21].[OH-] 10,11=10,20;20,21=21
8634

---

[H:18][C:8]1([C:9]([C:10]([C@@:11]2([C:3]([C@@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@@]12[CH2:21][C@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@]1([CH2-:21])[C@@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_C-C C[C@H]1[CH2:20][CH2:21]CC[C@@]12C[C@]2(O)[O-:10]>>C[C@H]1[CH2:20][O:10][C@@]2([C@@]1(C2)CC[CH2-:21])O 10=20;20,21=21
8637

---

[H:18][C:8]1([C:9]([C:10]([C@@:11]2([C:3]([C@@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t10\t2; 11\tsigma\t1\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@@]12[CH2:21][C@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@]1([CH2-:21])[C@@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@@H]([C@:22]12C[C@:23]2(O)[O-:10])C>>[H:20][O:10][C@-:23](C[C@@:22]1=[CH:21]CCC[C@@H]1C)O 10=20;20,21=21,22;22,23=23
8637

---

[H:18][C:8]1([C:9]([C:10]([C@@:11]2([C:3]([C@@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t10\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@@]12[CH2:21][C@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@]1([CH2-:21])[C@@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCC[C@@H]([C@]12C[C@]2(O)[O-:10])C>>[H:20][O:10][C@]1(C[C@@]12[CH-:21]CCC[C@@H]2C)O 10=20;20,21=21
8637

---

[H:18][C:8]1([C:9]([C:10]([C@@:11]2([C:3]([C@@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@@]12[CH2:21][C@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@]1([CH2-:21])[C@@:20](=[O:10])O 10=20;20,21=21
σ_C-C > σ^*_C-C C[C@H:11]1[CH2:10]CCC[C@@]12[CH2:21][C@:20]2(O)[O-]>>C[C@H+:11][C@@]1(CCC[CH2:10][C@@:20]1(O)[O-])[CH2-:21] 10,11=10,20;20,21=21
8637

---

[H:18][C:8]1([C:9]([C:10]([C@@:11]2([C:3]([C@@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@@]12[CH2:21][C@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@]1([CH2-:21])[C@@:20](=[O:10])O 10=20;20,21=21
σ_H-C > σ^*_C-C [H:10][CH2:11][C@H]1CCCC[C@@]12[CH2:21][C@:20]2(O)[O-]>>[H:10][C@@:20]([C@]1(CCCC[C@@H]1[CH2+:11])[CH2-:21])(O)[O-] 10,11=10,20;20,21=21
8637

---

[H:10018][C:10008]1([C:10009]([C:10010]([C@@:10011]2([C:10003]([C@@:10001]2([O-:10002])[O:10012][H:10026])([H:10024])[H:10025])[C@@:10005]([C:10007]1([H:10016])[H:10017])([H:10006])[C:10004]([H:10013])([H:10014])[H:10015])([H:10022])[H:10023])([H:10020])[H:10021])[H:10019].[H:18][C:8]1([C:9]([C:10]([C@@:11]2([C:3]([C@@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10011\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@@]12C[C@]2(O)[O-].C[C@H]1CCCC[C@@]12[CH2:21][C@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@]1([CH2-:21])[C@@:20](=[O:10])O.C[C@H]1CCCC[C@@]12C[C@]2(O)[O-] 10=20;20,21=21
σ_C-C > σ^*_C-C C[C@H]1CCCC[C@@:11]12C[C@:10]2(O)[O-].C[C@H]1CCCC[C@@]12[CH2:21][C@:20]2(O)[O-]>>C[C@H]1CCCC[C@+:11]1C[C@:10]([C@@:20]([C@]2(CCCC[C@@H]2C)[CH2-:21])(O)[O-])(O)[O-] 10,11=10,20;20,21=21
8639

---

[H:10018][C:10008]1([C:10009]([C:10010]([C@@:10011]2([C:10003]([C@@:10001]2([O-:10002])[O:10012][H:10026])([H:10024])[H:10025])[C@@:10005]([C:10007]1([H:10016])[H:10017])([H:10006])[C:10004]([H:10013])([H:10014])[H:10015])([H:10022])[H:10023])([H:10020])[H:10021])[H:10019].[H:18][C:8]1([C:9]([C:10]([C@@:11]2([C:3]([C@@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10012\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@@]12C[C@]2(O)[O-].C[C@H]1CCCC[C@@]12[CH2:21][C@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@]1([CH2-:21])[C@@:20](=[O:10])O.C[C@H]1CCCC[C@@]12C[C@]2(O)[O-] 10=20;20,21=21
σ_C-O > σ^*_C-C C[C@H]1CCCC[C@@]12C[C@:10]2([OH:11])[O-].C[C@H]1CCCC[C@@]12[CH2:21][C@:20]2(O)[O-]>>C[C@H]1CCCC[C@]1([CH2-:21])[C@:20]([C@@:10]2(C[C@@]23CCCC[C@@H]3C)[O-])(O)[O-].[OH+:11] 10,11=10,20;20,21=21
8639

---

[H:19][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:21])[H:22])([H:12])[C:13]([H:23])([H:24])[H:25])([C:1](=[O:2])[O:3][H:4])[C:14]([H:26])([H:27])[H:28])([H:15])[H:16])([H:17])[H:18])[H:20].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)[C@]1(CCCC[C@@H]1C)C.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@]1(C)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H:21]1CCCC[C@:20]1(C)C(=O)O.[OH-:10]>>C[C@H-:21]CCCC[C@@:20](C)(C(=O)O)[OH:10] 10=20;20,21=21
8640

---

[H:19][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:21])[H:22])([H:12])[C:13]([H:23])([H:24])[H:25])([C:1](=[O:2])[O:3][H:4])[C:14]([H:26])([H:27])[H:28])([H:15])[H:16])([H:17])[H:18])[H:20].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)[C@]1(CCCC[C@@H]1C)C.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@]1(C)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H]1CCC[CH2:21][C@:20]1(C)C(=O)O.[OH-:10]>>C[C@@H](CCC[CH2-:21])[C@:20](C)(C(=O)O)[OH:10] 10=20;20,21=21
8640

---

[H:19][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:21])[H:22])([H:12])[C:13]([H:23])([H:24])[H:25])([C:1](=[O:2])[O:3][H:4])[C:14]([H:26])([H:27])[H:28])([H:15])[H:16])([H:17])[H:18])[H:20].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)[C@]1(CCCC[C@@H]1C)C.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@]1(C)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H]1CCCC[C@:20]1([CH3:21])C(=O)O.[OH-:10]>>[CH3-:21].C[C@H]1CCCC[C@:20]1(C(=O)O)[OH:10] 10=20;20,21=21
8640

---

[H:19][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:21])[H:22])([H:12])[C:13]([H:23])([H:24])[H:25])([C:1](=[O:2])[O:3][H:4])[C:14]([H:26])([H:27])[H:28])([H:15])[H:16])([H:17])[H:18])[H:20].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)[C@]1(CCCC[C@@H]1C)C.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@]1(C)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C C[C@H]1CCCC[C@:22]1([CH3:23])[C:21](=[O:20])O.[OH-:10]>>[CH3-:23].C[C@H]1CCCC[C@:22]1=[C:21](O)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
8640

---

[H:19][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:21])[H:22])([H:12])[C:13]([H:23])([H:24])[H:25])([C:1](=[O:2])[O:3][H:4])[C:14]([H:26])([H:27])[H:28])([H:15])[H:16])([H:17])[H:18])[H:20].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)[C@]1(CCCC[C@@H]1C)C.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@]1(C)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC[C@@H]([C@@](C1)(C)C(=O)O)C.[OH-:10]>>[H-:21].C[C@H]1CC[CH:20](C[C@]1(C)C(=O)O)[OH:10] 10=20;20,21=21
8640

---

[H:19][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:21])[H:22])([H:12])[C:13]([H:23])([H:24])[H:25])([C:1](=[O:2])[O:3][H:4])[C:14]([H:26])([H:27])[H:28])([H:15])[H:16])([H:17])[H:18])[H:20].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)[C@]1(CCCC[C@@H]1C)C.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@]1(C)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H]1C[CH2:20][CH2:21]C[C@]1(C)C(=O)O.[OH-:10]>>C[C@@H](C[CH2:20][OH:10])[C@](C)(C[CH2-:21])C(=O)O 10=20;20,21=21
8640

---

[H:19][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:21])[H:22])([H:12])[C:13]([H:23])([H:24])[H:25])([C:1](=[O:2])[O:3][H:4])[C:14]([H:26])([H:27])[H:28])([H:15])[H:16])([H:17])[H:18])[H:20].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('8\tsigma\t7\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)[C@]1(CCCC[C@@H]1C)C.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@]1(C)C(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]C(=O)[C@]1([CH2:11][CH2:10]CC[C@@H]1C)C.[OH-]>>[H:20][CH2:10]CC[C@H](C)[C@](C)([CH2+:11])C(=O)[O-:21].[OH-] 10,11=10,20;20,21=21
8640

---

[H:19][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:21])[H:22])([H:12])[C:13]([H:23])([H:24])[H:25])([C:1](=[O:2])[O:3][H:4])[C:14]([H:26])([H:27])[H:28])([H:15])[H:16])([H:17])[H:18])[H:20].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('14\tsigma\t6\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)[C@]1(CCCC[C@@H]1C)C.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@]1(C)C(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]C(=O)[C@:11]1(CCCC[C@@H]1C)[CH3:10].[OH-]>>[H:20][CH3:10].C[C@H]1CCCC[C@@+:11]1C(=O)[O-:21].[OH-] 10,11=10,20;20,21=21
8640

---

[H:18][C:8]1([C:9]([C:10]([C@@:11]2([C:3]([C@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t7\t2; 5\tsigma\t4\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@@]12[CH2:21][C@@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@]1([CH2-:21])[C@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@]2([C@H:22]1[CH3:23])C[C@@]2(O)[O-:10]>>[H:20][O:10][C@@]1(C[C@@]12CCC[CH:21]=[C@H:22]2)O.[CH3-:23] 10=20;20,21=21,22;22,23=23
8643

---

[H:18][C:8]1([C:9]([C:10]([C@@:11]2([C:3]([C@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t8\t2; 7\tsigma\t5\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@@]12[CH2:21][C@@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@]1([CH2-:21])[C@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@@]2(C[C@@]2(O)[O-:10])[C@H:23]([CH2:22]1)C>>[H:20][O:10][C@@]1(C[C@]1(CC[CH:21]=[CH2:22])[C@@H-:23]C)O 10=20;20,21=21,22;22,23=23
8643

---

[H:18][C:8]1([C:9]([C:10]([C@@:11]2([C:3]([C@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@@]12[CH2:21][C@@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@]1([CH2-:21])[C@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_C-C C[C@H]1CC[CH2:20][CH2:21][C@@]12C[C@@]2(O)[O-:10]>>C[C@H]1CC[CH2:20][O:10][C@]2([C@@]1(C2)[CH2-:21])O 10=20;20,21=21
8643

---

[H:18][C:8]1([C:9]([C:10]([C@@:11]2([C:3]([C@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t10\t2; 11\tsigma\t5\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@@]12[CH2:21][C@@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@]1([CH2-:21])[C@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@@H:23]([C@:22]12C[C@@]2(O)[O-:10])C>>[H:20][O:10][C@@]1(C[C@@:22]1=[CH:21]CCC[C@@H-:23]C)O 10=20;20,21=21,22;22,23=23
8643

---

[H:18][C:8]1([C:9]([C:10]([C@@:11]2([C:3]([C@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@@]12[CH2:21][C@@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@]1([CH2-:21])[C@:20](=[O:10])O 10=20;20,21=21
σ_C-H > σ^*_C-C [H:11][C@@:10]1(CCCC[C@@]12[CH2:21][C@@:20]2(O)[O-])C>>[H+:11].C[C@@:10]12CCCC[C@@]1([C@@:20]2(O)[O-])[CH2-:21] 10,11=10,20;20,21=21
8643

---

[H:21][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:23])[H:24])([H:12])[C:13]([H:25])([H:26])[H:27])([C:1](=[O:2])[C:3]([H:4])([H:15])[H:16])[Cl:14])([H:17])[H:18])([H:19])[H:20])[H:22].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@]1(CCCC[C@@H]1C)Cl.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C(=O)[C@]1(CCCC[C@@H]1C)Cl.[OH-:10]>>[H-:21].C[C@H]1CCCC[C@@]1(C(=O)[CH2:20][OH:10])Cl 10=20;20,21=21
8646

---

[H:21][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:23])[H:24])([H:12])[C:13]([H:25])([H:26])[H:27])([C:1](=[O:2])[C:3]([H:4])([H:15])[H:16])[Cl:14])([H:17])[H:18])([H:19])[H:20])[H:22].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@]1(CCCC[C@@H]1C)Cl.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@H:21]1CCCC[C@@:20]1(C(=O)C)Cl.[OH-:10]>>C[C@H-:21]CCCC[C@@:20](C(=O)C)([OH:10])Cl 10=20;20,21=21
8646

---

[H:21][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:23])[H:24])([H:12])[C:13]([H:25])([H:26])[H:27])([C:1](=[O:2])[C:3]([H:4])([H:15])[H:16])[Cl:14])([H:17])[H:18])([H:19])[H:20])[H:22].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t8\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@]1(CCCC[C@@H]1C)Cl.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@@H]([C@](C1)(C(=O)C)Cl)C.[OH-:10]>>[H:20][OH:10].C[C@@H]([CH2-:23])[C@](C[CH:21]=[CH2:22])(C(=O)C)Cl 10=20;20,21=21,22;22,23=23
8646

---

[H:21][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:23])[H:24])([H:12])[C:13]([H:25])([H:26])[H:27])([C:1](=[O:2])[C:3]([H:4])([H:15])[H:16])[Cl:14])([H:17])[H:18])([H:19])[H:20])[H:22].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@]1(CCCC[C@@H]1C)Cl.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1CCC[C@@]([C@H]1C)(C(=O)C)Cl.[OH-:10]>>[H:20][OH:10].C[C@H]1[CH-:21]CCC[C@@]1(C(=O)C)Cl 10=20;20,21=21
8646

---

[H:21][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:23])[H:24])([H:12])[C:13]([H:25])([H:26])[H:27])([C:1](=[O:2])[C:3]([H:4])([H:15])[H:16])[Cl:14])([H:17])[H:18])([H:19])[H:20])[H:22].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@]1(CCCC[C@@H]1C)Cl.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21][C@H]1CCCC[C@@]1(C(=O)C)Cl.[OH-:10]>>[H:20][OH:10].CC(=O)[C@]1(CCCC[C@@H]1[CH2-:21])Cl 10=20;20,21=21
8646

---

[H:21][C:9]1([C:8]([C:7]([C@@:6]([C@@:11]([C:10]1([H:23])[H:24])([H:12])[C:13]([H:25])([H:26])[H:27])([C:1](=[O:2])[C:3]([H:4])([H:15])[H:16])[Cl:14])([H:17])[H:18])([H:19])[H:20])[H:22].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@]1(CCCC[C@@H]1C)Cl.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@@]1([C:22](=[CH2:21])[O-:23])Cl 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@]1(CCCC[C@@H:10]1[CH3:11])Cl.[OH-]>>[H][C@:10]1(CCCC[C@@]1([C:22](=[CH2:21])[O-:23])Cl)[H:20].[CH3+:11].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8646

---

[H:24][C:3](=[C:1]([C@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '20\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@@H]([C@](C1)([C:11](=[CH2:10])[O-:12])Cl)C>>[H:20][CH2:10][C:11](=[O:12])[C@@](C[CH:21]=[CH2:22])([C@@H](C)[CH2-:23])Cl 10,11=10,20;12=11;20,21=21,22;22,23=23
8649

---

[H:24][C:3](=[C:1]([C@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '11\tsigma\t20\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20]1CC[C@@H]([C@](C1)([C:11](=[CH2:10])[O-:12])Cl)C>>[H-:21].C[C@H]1CC[CH:20]2[CH2:10][C:11](=[O:12])[C@]1(C2)Cl 10,11=10,20;12=11;20,21=21
8649

---

[H:24][C:3](=[C:1]([C@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '22\tsigma\t12\t2; 4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-Cl [H:20][CH:21]1CCC[C@@H]([C@:22]1([C:11](=[CH2:10])[O-:12])[Cl:23])C>>[H:20][CH2:10][C:11](=[O:12])[C@@:22]1=[CH:21]CCC[C@@H]1C.[Cl-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
8649

---

[H:24][C:3](=[C:1]([C@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('11\tsigma\t20\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH:10]1CC[C@@H]([C@:20](C1)(C(=C)[O-])[Cl:21])C>>[H+:11].C[C@H]1CC[CH:10]2[C@:20]1(C2)C(=C)[O-].[Cl-:21] 10,11=10,20;20,21=21
8649

---

[H:24][C:12]1([C:1](=[O:2])[C@@:11]12[C:10]([C:9]([C:8]([C:7]([C@:4]2([H:6])[C:3]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:25].[H:26][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t16\t2')
n_O > π^*_C=O C[C@H]1CCCC[C@]12C[C:20]2=[O:21].[OH-:10]>>C[C@H]1CCCC[C@]12C[C:20]2([OH:10])[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCC[C@@]2([C@H]1C)CC2=O.[OH-:10]>>[H-:21].C[C@H]1[CH:20](CCC[C@]12CC2=O)[OH:10] 10=20;20,21=21
8652

---

[H:24][C:12]1([C:1](=[O:2])[C@@:11]12[C:10]([C:9]([C:8]([C:7]([C@:4]2([H:6])[C:3]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:25].[H:26][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 11\tsigma\t12\t2')
n_O > π^*_C=O C[C@H]1CCCC[C@]12C[C:20]2=[O:21].[OH-:10]>>C[C@H]1CCCC[C@]12C[C:20]2([OH:10])[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C C[C@H]1CCCC[C@:22]12[CH2:23][C:21]2=[O:20].[OH-:10]>>C[C@H]1CCCC[C@:22]1=[C:21]([CH2-:23])[O:20][OH:10] 10=20;20,21=21,22;22,23=23
8652

---

[H:24][C:12]1([C:1](=[O:2])[C@@:11]12[C:10]([C:9]([C:8]([C:7]([C@:4]2([H:6])[C:3]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:25].[H:26][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > π^*_C=O C[C@H]1CCCC[C@]12C[C:20]2=[O:21].[OH-:10]>>C[C@H]1CCCC[C@]12C[C:20]2([OH:10])[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H]1CCCC[C@:21]12[CH2:20]C2=O.[OH-:10]>>C[C@H]1CCCC[C@-:21]1C(=O)[CH2:20][OH:10] 10=20;20,21=21
8652

---

[H:24][C:12]1([C:1](=[O:2])[C@@:11]12[C:10]([C:9]([C:8]([C:7]([C@:4]2([H:6])[C:3]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:25].[H:26][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 12\tsigma\t11\t2')
n_O > π^*_C=O C[C@H]1CCCC[C@]12C[C:20]2=[O:21].[OH-:10]>>C[C@H]1CCCC[C@]12C[C:20]2([OH:10])[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C C[C@H]1CCCC[C@:23]12[CH2:22][C:21]2=[O:20].[OH-:10]>>C[C@H]1CCCC[C@-:23]1[C:21](=[CH2:22])[O:20][OH:10] 10=20;20,21=21,22;22,23=23
8652

---

[H:24][C:12]1([C:1](=[O:2])[C@@:11]12[C:10]([C:9]([C:8]([C:7]([C@:4]2([H:6])[C:3]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:25].[H:26][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > π^*_C=O C[C@H]1CCCC[C@]12C[C:20]2=[O:21].[OH-:10]>>C[C@H]1CCCC[C@]12C[C:20]2([OH:10])[O-:21] 10=20;20,21=21
n_O > π^*_O=C C[C@H]1CCCC[C@]12C[C:21]2=[O:20].[OH-:10]>>C[C@H]1CCCC[C@]12C[C-:21]2[O:20][OH:10] 10=20;20,21=21
8652

---

[H:24][C:12]1([C:1](=[O:2])[C@@:11]12[C:10]([C:9]([C:8]([C:7]([C@:4]2([H:6])[C:3]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:25].[H:26][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t7\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C@H]1CCCC[C@]12C[C:20]2=[O:21].[OH-:10]>>C[C@H]1CCCC[C@]12C[C:20]2([OH:10])[O-:21] 10=20;20,21=21
σ_C-C > π^*_C=O C[C@H:10]1[CH2:11]CCC[C@]12C[C:20]2=[O:21].[OH-]>>C[C@@H:10]1[C@]2([C:20]1(C2)[O-:21])CCC[CH2+:11].[OH-] 10,11=10,20;20,21=21
8652

---

[H:24][C:12]1([C:1](=[O:2])[C@@:11]12[C:10]([C:9]([C:8]([C:7]([C@:4]2([H:6])[C:3]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[H:25].[H:10026][O-:10005].[H:26][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10026\t2')
n_O > π^*_C=O C[C@H]1CCCC[C@]12C[C:20]2=[O:21].[OH-].[OH-:10]>>C[C@H]1CCCC[C@]12C[C:20]2([OH:10])[O-:21].[OH-] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O-:20].C[C@H]1CCCC[C@]12CC2=O.[OH-:10]>>[H-:21].C[C@H]1CCCC[C@]12CC2=O.[OH:10][O-:20] 10=20;20,21=21
8653

---

[H:18][C:8]1([C:9]([C:10]([C@:11]2([C:3]([C@@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t5\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@]12[CH2:21][C@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@@]1([CH2-:21])[C@@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_C-C C[C@H:21]1[CH2:20]CCC[C@]12C[C@]2(O)[O-:10]>>C[C@H-:21][C@@]12CCC[CH2:20][O:10][C@]1(C2)O 10=20;20,21=21
8655

---

[H:18][C:8]1([C:9]([C:10]([C@:11]2([C:3]([C@@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t10\t2; 9\tsigma\t20\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@]12[CH2:21][C@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@@]1([CH2-:21])[C@@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C@@H]([C@]2([CH:21]1[H:20])C[C@]2(O)[O-:10])C>>[H-:23].[H:20][O:10][C@]1(C[C@]12[CH:21]=[CH:22]CC[C@@H]2C)O 10=20;20,21=21,22;22,23=23
8655

---

[H:18][C:8]1([C:9]([C:10]([C@:11]2([C:3]([C@@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@]12[CH2:21][C@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@@]1([CH2-:21])[C@@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_C-C C[C@H]1CC[CH2:21][CH2:20][C@]12C[C@]2(O)[O-:10]>>C[C@@H](CC[CH2-:21])[C@]12C[C@@]1([O:10][CH2:20]2)O 10=20;20,21=21
8655

---

[H:18][C:8]1([C:9]([C:10]([C@:11]2([C:3]([C@@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@]12[CH2:21][C@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@@]1([CH2-:21])[C@@:20](=[O:10])O 10=20;20,21=21
σ_H-C > σ^*_C-C [H:10][C@@:11]1(CCCC[C@]12[CH2:21][C@:20]2(O)[O-])C>>[H:10][C@@:20]([C@@]1(CCCC[C@@+:11]1C)[CH2-:21])(O)[O-] 10,11=10,20;20,21=21
8655

---

[H:18][C:8]1([C:9]([C:10]([C@:11]2([C:3]([C@@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tsigma\t26\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@]12[CH2:21][C@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@@]1([CH2-:21])[C@@:20](=[O:10])O 10=20;20,21=21
σ_O-H > σ^*_C-C [H:11][O:10][C@@:20]1([CH2:21][C@]12CCCC[C@@H]2C)[O-]>>[H+:11].C[C@H]1CCCC[C@@]1([CH2-:21])[C@@:20](=[O:10])[O-] 10,11=10,20;20,21=21
8655

---

[H:10018][C:10008]1([C:10009]([C:10010]([C@:10011]2([C:10003]([C@@:10001]2([O-:10002])[O:10012][H:10026])([H:10024])[H:10025])[C@@:10005]([C:10007]1([H:10016])[H:10017])([H:10006])[C:10004]([H:10013])([H:10014])[H:10015])([H:10022])[H:10023])([H:10020])[H:10021])[H:10019].[H:18][C:8]1([C:9]([C:10]([C@:11]2([C:3]([C@@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@]12C[C@]2(O)[O-].C[C@H]1CCCC[C@]12[CH2:21][C@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@@]1([CH2-:21])[C@@:20](=[O:10])O.C[C@H]1CCCC[C@]12C[C@]2(O)[O-] 10=20;20,21=21
n_O > σ^*_O-C C[C@H]1CCCC[C@]12C[C@:21]2(O)[O-:20].C[C@H]1CCCC[C@]12C[C@]2(O)[O-:10]>>C[C@H]1CCCC[C@]12C[C@@-:21]2O.C[C@H]1CCCC[C@]12C[C@]2(O)[O:10][O-:20] 10=20;20,21=21
8656

---

[H:19][C:9]1([C:8]([C:7]([C@:6]([C@@:11]([C:10]1([H:21])[H:22])([H:12])[C:13]([H:23])([H:24])[H:25])([C:1](=[O:2])[O:3][H:4])[C:14]([H:26])([H:27])[H:28])([H:15])[H:16])([H:17])[H:18])[H:20].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)[C@@]1(CCCC[C@@H]1C)C.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@@]1(C)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC[C@@H]([C@](C1)(C)C(=O)O)C.[OH-:10]>>[H-:21].C[C@H]1CC[CH:20](C[C@@]1(C)C(=O)O)[OH:10] 10=20;20,21=21
8658

---

[H:19][C:9]1([C:8]([C:7]([C@:6]([C@@:11]([C:10]1([H:21])[H:22])([H:12])[C:13]([H:23])([H:24])[H:25])([C:1](=[O:2])[O:3][H:4])[C:14]([H:26])([H:27])[H:28])([H:15])[H:16])([H:17])[H:18])[H:20].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '21\tsigma\t10\t2; 9\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)[C@@]1(CCCC[C@@H]1C)C.[OH-:10]>>[H:20][OH:10].C[C@H]1CCCC[C@@]1(C)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C@@]([C@H]([CH:21]1[H:20])C)(C)C(=O)O.[OH-:10]>>[H-:23].[H:20][OH:10].C[C@H]1[CH:21]=[CH:22]CC[C@@]1(C)C(=O)O 10=20;20,21=21,22;22,23=23
8658

---

[H:18][C:8]1([C:9]([C:10]([C@:11]2([C:3]([C@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t11\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@]12[CH2:21][C@@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@@]1([CH2-:21])[C@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_C-C C[C@H:20]1CCCC[C@:21]12C[C@@]2(O)[O-:10]>>C[C@@H:20]1CCCC[C@-:21]2C[C@]2([O:10]1)O 10=20;20,21=21
8661

---

[H:18][C:8]1([C:9]([C:10]([C@:11]2([C:3]([C@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t7\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@]12[CH2:21][C@@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@@]1([CH2-:21])[C@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCC[C@@]2([C@H]1C)C[C@@]2(O)[O-:10]>>[H:20][O:10][C@@]1(C[C@]12CCC[CH-:21][C@@H]2C)O 10=20;20,21=21
8661

---

[H:18][C:8]1([C:9]([C:10]([C@:11]2([C:3]([C@:1]2([O-:2])[O:12][H:26])([H:24])[H:25])[C@@:5]([C:7]1([H:16])[H:17])([H:6])[C:4]([H:13])([H:14])[H:15])([H:22])[H:23])([H:20])[H:21])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-C C[C@H]1CCCC[C@]12[CH2:21][C@@:20]2(O)[O-:10]>>C[C@H]1CCCC[C@@]1([CH2-:21])[C@:20](=[O:10])O 10=20;20,21=21
σ_C-C > σ^*_C-C C[C@H]1C[CH2:11][CH2:10]C[C@]12[CH2:21][C@@:20]2(O)[O-]>>C[C@@H](C[CH2+:11])[C@]1(C[CH2:10][C@:20]1(O)[O-])[CH2-:21] 10,11=10,20;20,21=21
8661

---

[H:11][C:8]([H:12])([H:13])[C:6](=[O:7])[C:3]([H:4])([H:10])[C:1](=[O:2])[C:9]([H:14])([H:15])[H:16].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][C:20](=O)CC(=O)C.[OH-:10]>>[CH3-:21].CC(=O)C[C:20](=O)[OH:10] 10=20;20,21=21
8664

---

[H:17]/[C:1](=[C:2](\[C:9]([H:18])([H:19])[H:20])/[O-:3])/[C:7](=[O:8])[C:6]([H:14])([H:15])[H:16].[H:21][C:10]([H:22])([C:11]([H:23])([H:24])[C:4]([H:25])([H:26])[Br:5])[C:12]([H:27])([H:28])[Br:13]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('23\tsigma\t11\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[CH:10]/C(=O)C)/[O-:12].C(C[CH2:20][Br:21])CBr>>C[C:11](=[O:12])[CH:10]([CH2:20]CCCBr)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_C-Br [H:10][CH:11](CCBr)[CH2:20][Br:21].C/C(=C/C(=O)C)/[O-]>>[H:10][CH2:20][CH+:11]CCBr.C/C(=C/C(=O)C)/[O-].[Br-:21] 10,11=10,20;20,21=21
8667

---

[H:17]/[C:1](=[C:2](\[C:9]([H:18])([H:19])[H:20])/[O-:3])/[C:7](=[O:8])[C:6]([H:14])([H:15])[H:16].[H:10021][C:10010]([H:10022])([C:10011]([H:10023])([H:10024])[C:10004]([H:10025])([H:10026])[Br:10005])[C:10012]([H:10027])([H:10028])[Br:10013].[H:21][C:10]([H:22])([C:11]([H:23])([H:24])[C:4]([H:25])([H:26])[Br:5])[C:12]([H:27])([H:28])[Br:13]
('1\tpi\t2\t2; 3\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10025\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[CH:10]/C(=O)C)/[O-:12].C(CCBr)CBr.C(C[CH2:20][Br:21])CBr>>C[C:11](=[O:12])[CH:10]([CH2:20]CCCBr)C(=O)C.C(CCBr)CBr.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_C-Br [H:11][CH:10](CCCBr)Br.C/C(=C/C(=O)C)/[O-].C(C[CH2:20][Br:21])CBr>>[H+:11].C/C(=C/C(=O)C)/[O-].C(CCBr)[CH2:20][CH:10](CCCBr)Br.[Br-:21] 10,11=10,20;20,21=21
8669

---

[H:23][C:13]([H:24])([H:25])[C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[C:14]([H:26])([H:27])[H:28])[C:6]([H:15])([H:16])[C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[Br:10].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t6\t2; 3\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)C)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[C:21](CCCCBr)C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](CCCBr)[CH:22]([C:23](=O)C)C(=O)C.[OH-:10]>>[H:20][OH:10].C[C-:23]=O.CC(=O)[CH:22]=[CH:21]CCCBr 10=20;20,21=21,22;22,23=23
8670

---

[H:23][C:13]([H:24])([H:25])[C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[C:14]([H:26])([H:27])[H:28])[C:6]([H:15])([H:16])[C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[Br:10].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)C)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[C:21](CCCCBr)C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C C[C:23](=O)[CH:22](CCCCBr)[C:21](=[O:20])C.[OH-:10]>>C[C-:23]=O.C[C:21](=[CH:22]CCCCBr)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
8670

---

[H:23][C:13]([H:24])([H:25])[C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[C:14]([H:26])([H:27])[H:28])[C:6]([H:15])([H:16])[C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[Br:10].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t7\t2; 6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)C)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[C:21](CCCCBr)C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](CCBr)[CH2:22][CH:23](C(=O)C)C(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)[CH-:23]C(=O)C.[CH2:22]=[CH:21]CCBr 10=20;20,21=21,22;22,23=23
8670

---

[H:23][C:13]([H:24])([H:25])[C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[C:14]([H:26])([H:27])[H:28])[C:6]([H:15])([H:16])[C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[Br:10].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t9\t2; 8\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)C)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[C:21](CCCCBr)C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22](CCC(C(=O)C)C(=O)C)[CH:21]([H:20])Br.[OH-:10]>>[H-:23].[H:20][OH:10].CC(=O)C(CC[CH:22]=[CH:21]Br)C(=O)C 10=20;20,21=21,22;22,23=23
8670

---

[H:23][C:13]([H:24])([H:25])[C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[C:14]([H:26])([H:27])[H:28])[C:6]([H:15])([H:16])[C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[Br:10].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)C)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[C:21](CCCCBr)C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](CCCBr)[C:21]([H:20])(C(=O)C)[C:22](=[O:23])C.[OH-]>>[H:20][H:10].C[C:22](=[C:21]([CH+:11]CCCBr)C(=O)C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8670

---

[H:23][C:13]([H:24])([H:25])[C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[C:14]([H:26])([H:27])[H:28])[C:6]([H:15])([H:16])[C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[Br:10].[H:10029][O-:10005].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10029\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)C)[C:22](=[O:23])C.[OH-].[OH-:10]>>[H:20][OH:10].C[C:22](=[C:21](CCCCBr)C(=O)C)[O-:23].[OH-] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O-:20].CC(=O)C(CCCCBr)C(=O)C.[OH-:10]>>[H-:21].CC(=O)C(CCCCBr)C(=O)C.[OH:10][O-:20] 10=20;20,21=21
8671

---

[H:10023][C:10013]([H:10024])([H:10025])[C:10011](=[O:10012])[C:10003]([H:10004])([C:10001](=[O:10002])[C:10014]([H:10026])([H:10027])[H:10028])[C:10006]([H:10015])([H:10016])[C:10007]([H:10017])([H:10018])[C:10008]([H:10019])([H:10020])[C:10009]([H:10021])([H:10022])[Br:10010].[H:23][C:13]([H:24])([H:25])[C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[C:14]([H:26])([H:27])[H:28])[C:6]([H:15])([H:16])[C:7]([H:17])([H:18])[C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[Br:10].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10011\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)C)[C:22](=[O:23])C.CC(=O)C(CCCCBr)C(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)C(CCCCBr)C(=O)C.C[C:22](=[C:21](CCCCBr)C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)C)[C:22](=[O:23])C.C[C:13](=O)[CH:12](CCCCBr)[C:11](=[O:10])C.[OH-]>>[H:20][O:10][C:11](=[CH:12]CCCCBr)C.C[C+:13]=O.C[C:22](=[C:21](CCCCBr)C(=O)C)[O-:23].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
8672

---

[H:16][C:9]([H:17])([H:18])/[C:3](=[C:1](/[C:7](=[O:8])[C:6]([H:13])([H:14])[H:15])\[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[C:4]([H:25])([H:26])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)C)/[O-:12]>>C[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C/[C:11](=[C:10](\CCCCBr)/[C:21](=O)[CH3:20])/[O-:12]>>C[C:11](=[O:12])[C:10]([CH3:20])(CCCCBr)[C-:21]=O 10,11=10,20;12=11;20,21=21
8673

---

[H:16][C:9]([H:17])([H:18])/[C:3](=[C:1](/[C:7](=[O:8])[C:6]([H:13])([H:14])[H:15])\[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[C:4]([H:25])([H:26])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t3\t2; 2\tsp3\tNone\t2', '13\tsigma\t6\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)C)/[O-:12]>>C[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH2:21]C(=O)/[C:10](=[C:11](/C)\[O-:12])/CCCCBr>>[H:20][C:10](CCCCBr)([C:11](=[O:12])C)C(=O)[CH2-:21] 10,11=10,20;12=11;20,21=21
8673

---

[H:16][C:9]([H:17])([H:18])/[C:3](=[C:1](/[C:7](=[O:8])[C:6]([H:13])([H:14])[H:15])\[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[C:4]([H:25])([H:26])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t3\t2; 2\tsp3\tNone\t2', '21\tsigma\t11\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)C)/[O-:12]>>C[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21](CCBr)C/[C:10](=[C:11](\C)/[O-:12])/C(=O)C>>[H:20][C:10](C[CH-:21]CCBr)([C:11](=[O:12])C)C(=O)C 10,11=10,20;12=11;20,21=21
8673

---

[H:16][C:9]([H:17])([H:18])/[C:3](=[C:1](/[C:7](=[O:8])[C:6]([H:13])([H:14])[H:15])\[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[C:4]([H:25])([H:26])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsigma\t1\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)C)/[O-:12]>>C[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_C-Br C/C(=[C:11](\[CH2:10]CC[CH2:20][Br:21])/C(=O)C)/[O-]>>C/C(=[C+:11]/C(=O)C)/[O-].[CH2:10]1CC[CH2:20]1.[Br-:21] 10,11=10,20;20,21=21
8673

---

[H:16][C:9]([H:17])([H:18])/[C:3](=[C:1](/[C:7](=[O:8])[C:6]([H:13])([H:14])[H:15])\[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[C:12]([H:23])([H:24])[C:4]([H:25])([H:26])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsigma\t19\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br C/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)C)/[O-:12]>>C[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)C.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_C-Br [H:11][CH:10](CC[CH2:20][Br:21])/C(=C(\C)/[O-])/C(=O)C>>[H+:11].C/C(=C(\[CH:10]1CC[CH2:20]1)/C(=O)C)/[O-].[Br-:21] 10,11=10,20;20,21=21
8673

---

[H:4][C:3]([H:7])([H:8])[C:1](=[O:2])[C:6]([H:9])([H:10])[H:11].[H:12][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t6\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[CH3:23].[OH-:10]>>[H:20][OH:10].[CH3-:23].[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
8682

---

[H:4][C:3]([H:7])([H:8])[C:1](=[O:2])[C:6]([H:9])([H:10])[H:11].[H:12][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O C[C:20](=[O:21])C.[OH-:10]>>C[C:20](C)([OH:10])[O-:21] 10=20;20,21=21
8682

---

[H:14][C:4](=[C:3]([H:13])[C:1](=[O:2])[C:5]([H:10])([H:11])[H:12])[H:15].[H:19][C:7](=[C:8]([C:6]([H:16])([H:17])[H:18])[O-:9])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '16\tsigma\t6\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].C[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C [H:20][CH2:21][C:11](=[CH2:10])[O-:12].CC(=O)C=C>>[H:20][CH2:10][C:11](=[O:12])[CH2-:21].CC(=O)C=C 10,11=10,20;12=11;20,21=21
8685

---

[H:14][C:4](=[C:3]([H:13])[C:1](=[O:2])[C:5]([H:10])([H:11])[H:12])[H:15].[H:10019][C:10007](=[C:10008]([C:10006]([H:10016])([H:10017])[H:10018])[O-:10009])[H:10020].[H:19][C:7](=[C:8]([C:6]([H:16])([H:17])[H:18])[O-:9])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tpi\t10007\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC(=C)[O-].C[C:11](=[CH2:10])[O-:12].C[C:22](=[O:23])[CH:21]=[CH2:20]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=C C[C:20](=[CH2:21])[O-].C[C:11](=[CH2:10])[O-:12].CC(=O)C=C>>C[C:11](=[O:12])[CH2:10][C:20](C)([CH2-:21])[O-].CC(=O)C=C 10,11=10,20;12=11;20,21=21
8686

---

[H:20]/[C:2](=[C:3](/[C:4]([H:21])([H:22])[H:23])\[O-:1])/[C:11]([H:18])([H:19])[C:10]([H:16])([H:17])[C:6](=[O:9])[C:5]([H:13])([H:14])[H:15].[H:7][O:8][H:12]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '9\tpi\t6\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])C.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C C[C:21](=[O:20])CC/[CH:10]=[C:11](\C)/[O-:12].O>>C[C-:21]1CC[CH:10]([O:20]1)[C:11](=[O:12])C.O 10,11=10,20;12=11;20,21=21
8688

---

[H:20]/[C:2](=[C:3](/[C:4]([H:21])([H:22])[H:23])\[O-:1])/[C:11]([H:18])([H:19])[C:10]([H:16])([H:17])[C:6](=[O:9])[C:5]([H:13])([H:14])[H:15].[H:7][O:8][H:12]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10\tsigma\t6\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])C.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C[C:21](=O)[CH2:20]C/[CH:10]=[C:11](\C)/[O-:12].O>>C[C-:21]=O.C[C:11](=[O:12])[CH:10]1C[CH2:20]1.O 10,11=10,20;12=11;20,21=21
8688

---

[H:20]/[C:2](=[C:3](/[C:4]([H:21])([H:22])[H:23])\[O-:1])/[C:11]([H:18])([H:19])[C:10]([H:16])([H:17])[C:6](=[O:9])[C:5]([H:13])([H:14])[H:15].[H:7][O:8][H:12]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('3\tpi\t2\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])C.[OH-:21] 10,11=10,20;12=11;20,21=21
π_C=C > σ^*_H-O [H:20][OH:21].CC(=O)CC/[CH:11]=[C:10](\C)/[O-]>>[H:20][C:10](C)([CH+:11]CCC(=O)C)[O-].[OH-:21] 10,11=10,20;20,21=21
8688

---

[H:20]/[C:2](=[C:3](/[C:4]([H:21])([H:22])[H:23])\[O-:1])/[C:11]([H:18])([H:19])[C:10]([H:16])([H:17])[C:6](=[O:9])[C:5]([H:13])([H:14])[H:15].[H:7][O:8][H:12]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('13\tsigma\t5\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])C.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C(=O)CC/C=C(\C)/[O-].[H:20][OH:21]>>[H:10][H:20].C/C(=C\CCC(=O)[CH2+:11])/[O-].[OH-:21] 10,11=10,20;20,21=21
8688

---

[H:10020]/[C:10002](=[C:10003](/[C:10004]([H:10021])([H:10022])[H:10023])\[O-:10001])/[C:10011]([H:10018])([H:10019])[C:10010]([H:10016])([H:10017])[C:10006](=[O:10009])[C:10005]([H:10013])([H:10014])[H:10015].[H:20]/[C:2](=[C:3](/[C:4]([H:21])([H:22])[H:23])\[O-:1])/[C:11]([H:18])([H:19])[C:10]([H:16])([H:17])[C:6](=[O:9])[C:5]([H:13])([H:14])[H:15].[H:7][O:8][H:12]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10003\tsigma\t10004\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CC(=O)CC/C=C(\C)/[O-].CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12]>>[H:20][CH:10](CCC(=O)C)[C:11](=[O:12])C.CC(=O)CC/C=C(\C)/[O-].[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CC(=O)CC/C=[C:20](\[CH3:21])/[O-].CC(=O)CC/[CH:10]=[C:11](\C)/[O-:12].O>>[CH3-:21].CC(=O)CC/C=[C:20](/[CH:10](CCC(=O)C)[C:11](=[O:12])C)\[O-].O 10,11=10,20;12=11;20,21=21
8689

---

[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[C:6]([H:14])([H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[C:9](=[O:10])[C:11]([H:20])([H:21])[H:22].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t6\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCCC(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)CCC[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](CCC(=O)C)[C:22](=O)[CH3:23].[OH-:10]>>[H:20][OH:10].[CH3-:23].CC(=O)CC[CH:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
8691

---

[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[C:6]([H:14])([H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[C:9](=[O:10])[C:11]([H:20])([H:21])[H:22].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCCC(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)CCC[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C:20](=O)[CH2:21]CCC(=O)C.[OH-:10]>>CC(=O)CC[CH2-:21].C[C:20](=O)[OH:10] 10=20;20,21=21
8691

---

[H:19][C:7](=[C:8]([C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:10])([H:11])[H:12])[O-:9])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CCC[C:11](=[CH2:10])[O-:12]>>C[C:20]1(CCC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CC(=O)C[CH2:21][CH2:20][C:11](=[CH2:10])[O-:12]>>CC(=O)C[CH2-:21].[CH2:10]1[CH2:20][C:11]1=[O:12] 10,11=10,20;12=11;20,21=21
8694

---

[H:19][C:7](=[C:8]([C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:10])([H:11])[H:12])[O-:9])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CCC[C:11](=[CH2:10])[O-:12]>>C[C:20]1(CCC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O C[C:20](=[O:21])[CH2:10][CH2:11]CC(=C)[O-]>>C[C:20](=[CH2:10])[O-:21].C=C(C[CH2+:11])[O-] 10,11=10,20;20,21=21
8694

---

[H:20][C:8]1([C:9](=[O:10])[C:11]([C@:3]([C:4]([C:5]1([H:18])[H:19])([H:16])[H:17])([C:2]([H:13])([H:14])[H:15])[O-:1])([H:22])[H:23])[H:21].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t2\t2; 3\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@@]1(CCCC(=O)C1)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@:22]1(CCCC(=O)[CH2:23]1)[O-:10].O>>[H:20][O:10][C@@:22](=[CH2:21])CCCC(=O)[CH2-:23].O 10=20;20,21=21,22;22,23=23
8697

---

[H:20][C:8]1([C:9](=[O:10])[C:11]([C@:3]([C:4]([C:5]1([H:18])[H:19])([H:16])[H:17])([C:2]([H:13])([H:14])[H:15])[O-:1])([H:22])[H:23])[H:21].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@@]1(CCCC(=O)C1)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@]1(CC[CH2:10][C:11](=O)C1)[O-]>>[H:20][CH2:10]CC[C@](C)(C[C+:11]=O)[O-].[OH-:21] 10,11=10,20;20,21=21
8697

---

[H:13][C:6]1([C:1](=[O:2])[C:3]([C@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t6\t2; 7\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@@](CC1=O)(C)O.[OH-:10]>>[H:20][OH:10].C[C@@]([CH2-:23])(CC(=O)[CH:21]=[CH2:22])O 10=20;20,21=21,22;22,23=23
8700

---

[H:13][C:6]1([C:1](=[O:2])[C:3]([C@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1C[C:22](=[O:23])[CH:21]([C@](C1)(C)O)[H:20].[OH-]>>[H:10][H:20].C[C@]1(C[CH+:11]C[C:22](=[CH:21]1)[O-:23])O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8700

---

[H:20][C:8]1([C:9](=[O:10])[C:11]([C@@:3]([C:4]([C:5]1([H:18])[H:19])([H:16])[H:17])([C:2]([H:13])([H:14])[H:15])[O-:1])([H:22])[H:23])[H:21].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tpi\t9\t2; 8\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCCC(=O)C1)C.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1CC[C@](C[C:21]1=[O:20])(C)[O-:10].O>>[H-:23].C[C@]12CC[CH:22]=[C:21](C1)[O:20][O:10]2.O 10=20;20,21=21,22;22,23=23
8703

---

[H:20][C:8]1([C:9](=[O:10])[C:11]([C@@:3]([C:4]([C:5]1([H:18])[H:19])([H:16])[H:17])([C:2]([H:13])([H:14])[H:15])[O-:1])([H:22])[H:23])[H:21].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCCC(=O)C1)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@]1(CCCC(=O)C1)[O-:10].O>>[H:20][O:10][C@]1(CCCC(=O)C1)[CH2-:21].O 10=20;20,21=21
8703

---

[H:20][C:8]1([C:9](=[O:10])[C:11]([C@@:3]([C:4]([C:5]1([H:18])[H:19])([H:16])[H:17])([C:2]([H:13])([H:14])[H:15])[O-:1])([H:22])[H:23])[H:21].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('18\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCCC(=O)C1)C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CC(=O)C[C@@](C1)(C)[O-].[H:20][OH:21]>>[H:10][H:20].C[C@@]1(C[CH+:11]CC(=O)C1)[O-].[OH-:21] 10,11=10,20;20,21=21
8703

---

[H:13][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1C(=O)CCC[C@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@@]1(CCCC(=O)[CH-:21]1)O 10=20;20,21=21
8706

---

[H:13][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@@]1([CH2:21][CH2:20]CC(=O)C1)O.[OH-:10]>>C[C@]([CH2-:21])(CC(=O)C[CH2:20][OH:10])O 10=20;20,21=21
8706

---

[H:13][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])C[CH2:10][CH2:11][C@]1(C)O.[OH-]>>[H:20][CH2:10]C[C:22](=[CH:21][C@](C)([CH2+:11])O)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8706

---

[H:13][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[CH2:10][C@:11]1(C)O.[OH-]>>[H:20][CH2:10]CC[C:22](=[CH:21][C@@+:11](C)O)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8706

---

[H:13][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@:11]1([CH3:10])O.[OH-]>>[H:20][CH3:10].C1C[C:22](=[CH:21][C@@+:11](C1)O)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8706

---

[H:13][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1CC[C@]([CH:21]([C:22]1=[O:23])[H:20])(C)O.[OH-]>>[H:10][H:20].C[C@@]1(CC[CH+:11][C:22](=[CH:21]1)[O-:23])O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8706

---

[H:10013][C:10006]1([C:10001](=[O:10002])[C:10003]([C@@:10009]([C:10008]([C:10007]1([H:10015])[H:10016])([H:10017])[H:10018])([C:10010]([H:10019])([H:10020])[H:10021])[O:10011][H:10022])([H:10004])[H:10012])[H:10014].[H:13][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.C[C@@]1(CCCC(=O)C1)O.[OH-:10]>>[H:20][OH:10].C[C@@]1(CCCC(=O)C1)O.C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10]1C(=O)CCC[C@]1(C)O.[H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.[OH-]>>[H+:11].[H:20][CH:10]1C(=O)CCC[C@]1(C)O.C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8708

---

[H:7][C:3](=[C:4]([H:9])[C:1](=[O:2])[Cl:6])[H:8].[H:10][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 4\tpi\t3\t2')
n_O > π^*_C=O C=C[C:20](=[O:21])Cl.[OH-:10]>>C=C[C:20]([OH:10])([O-:21])Cl 10=20;20,21=21
n_O > π^*_O=C > π^*_C=C [CH2:23]=[CH:22][C:21](=[O:20])Cl.[OH-:10]>>[CH2-:23][CH:22]=[C:21]([O:20][OH:10])Cl 10=20;20,21=21,22;22,23=23
8709

---

[H:7][C:3](=[C:4]([H:9])[C:1](=[O:2])[Cl:6])[H:8].[H:10][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 4\tsigma\t9\t2')
n_O > π^*_C=O C=C[C:20](=[O:21])Cl.[OH-:10]>>C=C[C:20]([OH:10])([O-:21])Cl 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][C:22](=C)[C:21](=[O:20])Cl.[OH-:10]>>[H-:23].C=[C:22]=[C:21]([O:20][OH:10])Cl 10=20;20,21=21,22;22,23=23
8709

---

[H:7][C:3](=[C:4]([H:9])[C:1](=[O:2])[Cl:6])[H:8].[H:10][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t3\t2')
n_O > π^*_C=O C=C[C:20](=[O:21])Cl.[OH-:10]>>C=C[C:20]([OH:10])([O-:21])Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]=CC(=O)Cl.[OH-:10]>>[H:20][OH:10].[CH-:21]=CC(=O)Cl 10=20;20,21=21
8709

---

[H:10007][C:10003](=[C:10004]([H:10009])[C:10001](=[O:10002])[Cl:10006])[H:10008].[H:7][C:3](=[C:4]([H:9])[C:1](=[O:2])[Cl:6])[H:8].[H:10][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C=CC(=O)Cl.C=C[C:20](=[O:21])Cl.[OH-:10]>>C=CC(=O)Cl.C=C[C:20]([OH:10])([O-:21])Cl 10=20;20,21=21
n_O > π^*_C=O C=CC(=[O:10])Cl.C=C[C:20](=[O:21])Cl.[OH-]>>C=CC(=[O+:10][C:20](C=C)([O-:21])Cl)Cl.[OH-] 10=20;20,21=21
8711

---

[H:7][C:4](=[C:5]([H:9])[C@@:1]([O-:2])([O:6][H:10])[Cl:3])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t6\t2')
n_O > σ^*_C-Cl C=C[C@:20](O)([O-:10])[Cl:21]>>C=C[C@:20](=[O:10])O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21][C@@](C=C)([O-:10])Cl>>[H:20][O:10][C@](C=C)([O-:21])Cl 10=20;20,21=21
8712

---

[H:10007][C:10004](=[C:10005]([H:10009])[C@@:10001]([O-:10002])([O:10006][H:10010])[Cl:10003])[H:10008].[H:7][C:4](=[C:5]([H:9])[C@@:1]([O-:2])([O:6][H:10])[Cl:3])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C=C[C@](O)([O-])Cl.C=C[C@:20](O)([O-:10])[Cl:21]>>C=C[C@:20](=[O:10])O.C=C[C@](O)([O-])Cl.[Cl-:21] 10=20;20,21=21
n_Cl > σ^*_C-Cl C=C[C@](O)([O-])[Cl:10].C=C[C@:20](O)([O-])[Cl:21]>>C=C[C@](O)([O-])[Cl+:10][C@:20](C=C)(O)[O-].[Cl-:21] 10=20;20,21=21
8714

---

[H:10007][C:10004](=[C:10005]([H:10009])[C@:10001]([O-:10002])([O:10006][H:10010])[Cl:10003])[H:10008].[H:7][C:4](=[C:5]([H:9])[C@:1]([O-:2])([O:6][H:10])[Cl:3])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10004\tpi\t10005\t2; 10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C=C[C@@](O)([O-])Cl.C=C[C@@:20](O)([O-:10])[Cl:21]>>C=C[C@@:20](=[O:10])O.C=C[C@@](O)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-O > π_C=C > σ^*_C-Cl [CH2:10]=[CH:11][C@@:12](O)([O-:13])Cl.C=C[C@@:20](O)([O-])[Cl:21]>>C=C[C@:20]([CH2:10][CH:11]=[C@:12](O)Cl)(O)[O-].[O:13].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
8720

---

[H:14][C:9](=[C:8]([H:13])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:10])([H:11])[H:12])[H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)C=C.[OH-:10]>>C[C:20]([OH:10])([O-:21])OC(=O)C=C 10=20;20,21=21
σ_C-O > π^*_C=O C[C:20](=[O:21])[O:11][C:10](=O)C=C.[OH-]>>C[C:20]([C:10](=O)C=C)([O-:21])[O+:11].[OH-] 10,11=10,20;20,21=21
8721

---

[H:14][C:9](=[C:8]([H:13])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:10])([H:11])[H:12])[H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)C=C.[OH-:10]>>C[C:20]([OH:10])([O-:21])OC(=O)C=C 10=20;20,21=21
σ_C-C > π^*_C=O C[C:20](=[O:21])O[C:10](=O)[CH:11]=C.[OH-]>>C[C:20]1([C:10](=O)O1)[O-:21].C=[CH+:11].[OH-] 10,11=10,20;20,21=21
8721

---

[H:14][C:9](=[C:8]([H:13])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:10])([H:11])[H:12])[H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t6\t2; 8\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)C=C.[OH-:10]>>C[C:20]([OH:10])([O-:21])OC(=O)C=C 10=20;20,21=21
σ_C-H > π_O=C > π^*_C=O [H:13][C:12](=C)[C:11](=[O:10])O[C:20](=[O:21])C.[OH-]>>[H+:13].C[C:20]1([O:10][C:11](=[C:12]=C)O1)[O-:21].[OH-] 10,11=10,20;12,13=11,12;20,21=21
8721

---

[H:14][C:9](=[C:8]([H:13])[C:1](=[O:2])[O:7][C:4](=[O:6])[C:3]([H:10])([H:11])[H:12])[H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('16\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])C=C.[OH-:10]>>CC(=O)O[C:20](C=C)([OH:10])[O-:21] 10=20;20,21=21
σ_H-O > π^*_C=O [H:10][O-:11].CC(=O)O[C:20](=[O:21])C=C>>[H:10][C:20](C=C)([O-:21])OC(=O)C.[O:11] 10,11=10,20;20,21=21
8724

---

[H:14][C:9](=[C:8]([H:13])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:10])([H:11])[H:12])[H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('16\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)C=C.[OH-:10]>>C[C:20]([OH:10])([O-:21])OC(=O)C=C 10=20;20,21=21
σ_H-O > π^*_C=O [H:10][O-:11].C[C:20](=[O:21])OC(=O)C=C>>[H:10][C:20](C)([O-:21])OC(=O)C=C.[O:11] 10,11=10,20;20,21=21
8726

---

[H:10014][C:10009](=[C:10008]([H:10013])[C:10006](=[O:10007])[O:10004][C:10001](=[O:10002])[C:10003]([H:10010])([H:10011])[H:10012])[H:10015].[H:14][C:9](=[C:8]([H:13])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:10])([H:11])[H:12])[H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)OC(=O)C=C.C[C:20](=[O:21])OC(=O)C=C.[OH-:10]>>CC(=O)OC(=O)C=C.C[C:20]([OH:10])([O-:21])OC(=O)C=C 10=20;20,21=21
π_O=C > π^*_C=O C[C:11](=[O:10])OC(=O)C=C.C[C:20](=[O:21])OC(=O)C=C.[OH-]>>C[C+:11](OC(=O)C=C)[O:10][C:20](C)([O-:21])OC(=O)C=C.[OH-] 10,11=10,20;20,21=21
8728

---

[H:14][C:9](=[C:8]([H:13])[C:1](=[O:2])[O:7][C:4](=[O:6])[C:3]([H:10])([H:11])[H:12])[H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tsigma\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])C=C.[OH-:10]>>CC(=O)O[C:20](C=C)([OH:10])[O-:21] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11]=C[C:20](=[O:21])OC(=O)C.[OH-]>>[H:10][C:20](C=[CH+:11])([O-:21])OC(=O)C.[OH-] 10,11=10,20;20,21=21
8729

---

[H:10015][C:10009](=[C:10008]([H:10014])[C:10006](=[O:10007])[O:10003][C@:10001]([C:10004]([H:10010])([H:10011])[H:10012])([O-:10002])[O:10005][H:10013])[H:10016].[H:15][C:9](=[C:8]([H:14])[C:6](=[O:7])[O:3][C@:1]([C:4]([H:10])([H:11])[H:12])([O-:2])[O:5][H:13])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@](O)([O-])OC(=O)C=C.C[C@:20](O)([O-:10])[O:21]C(=O)C=C>>C[C@:20](=[O:10])O.C[C@](O)([O-])OC(=O)C=C.C=CC(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C[C@](O)([O-])[O:10][C:11](=O)C=C.C[C@:20](O)([O-])[O:21]C(=O)C=C>>C[C@](O)([O-])[O:10][C@:20](C)(O)[O-].C=C[C+:11]=O.C=CC(=O)[O-:21] 10,11=10,20;20,21=21
8733

---

[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4].[H:10][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]C(=O)C.[OH-:10]>>[H-:21].CC(=O)[O:20][OH:10] 10=20;20,21=21
8734

---

[H:15][C:9](=[C:8]([H:14])[C:6](=[O:7])[O:3][C@@:1]([C:4]([H:10])([H:11])[H:12])([O-:2])[O:5][H:13])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@:20](O)([O-:10])[O:21]C(=O)C=C>>C[C@@:20](=[O:10])O.C=CC(=O)[O-:21] 10=20;20,21=21
π_C=C > σ^*_C-O C[C@@:20](O)([O-])[O:21]C(=O)[CH:10]=[CH2:11]>>C[C@:20]([CH:10]([CH2+:11])C(=O)[O-:21])(O)[O-] 10,11=10,20;20,21=21
8737

---

[H:14][C:8](=[C:7]([H:13])[C@:1]([O-:2])([O:9][H:16])[O:3][C:5](=[O:6])[C:4]([H:10])([H:11])[H:12])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tpi\t5\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@:20](C=C)(O)[O-:10]>>CC(=O)[O-:21].C=C[C@@:20](=[O:10])O 10=20;20,21=21
n_O > π^*_O=C C[C:21](=[O:20])O[C@](C=C)(O)[O-:10]>>C[C-:21]1O[C@]([O:10][O:20]1)(C=C)O 10=20;20,21=21
8740

---

[H:10014][C:10008](=[C:10007]([H:10013])[C@:10001]([O-:10002])([O:10009][H:10016])[O:10003][C:10005](=[O:10006])[C:10004]([H:10010])([H:10011])[H:10012])[H:10015].[H:14][C:8](=[C:7]([H:13])[C@:1]([O-:2])([O:9][H:16])[O:3][C:5](=[O:6])[C:4]([H:10])([H:11])[H:12])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)O[C@](C=C)(O)[O-].CC(=O)[O:21][C@:20](C=C)(O)[O-:10]>>CC(=O)[O-:21].CC(=O)O[C@](C=C)(O)[O-].C=C[C@@:20](=[O:10])O 10=20;20,21=21
σ_O-C > σ^*_C-O CC(=O)[O:10][C@:11](C=C)(O)[O-].CC(=O)[O:21][C@:20](C=C)(O)[O-]>>CC(=O)[O-:21].CC(=O)[O:10][C@@:20](C=C)(O)[O-].C=C[C@@+:11](O)[O-] 10,11=10,20;20,21=21
8742

---

[H:9][C:7](=[C:6]([H:8])[C:1](=[O:2])[O:3][H:4])[H:10].[H:11][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('6\tsigma\t1\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C=C.[OH-:10]>>[H:20][OH:10].C=CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][C:11](=O)[CH:10]=C.[OH-]>>[H:20][CH:10]=C.[C+:11](=O)[O-:21].[OH-] 10,11=10,20;20,21=21
8743

---

[H:9][C:7](=[C:6]([H:8])[C:1](=[O:2])[O:3][H:4])[H:10].[H:11][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('8\tsigma\t6\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C=C.[OH-:10]>>[H:20][OH:10].C=CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11](=C)C(=O)[O:21][H:20].[OH-]>>[H:10][H:20].C=[C+:11]C(=O)[O-:21].[OH-] 10,11=10,20;20,21=21
8743

---

[H:14][C:8](=[C:7]([H:13])[C@@:1]([O-:2])([O:9][H:16])[O:3][C:5](=[O:6])[C:4]([H:10])([H:11])[H:12])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t4\t2; 5\tpi\t6\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C=C)(O)[O-:10]>>CC(=O)[O-:21].C=C[C@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])O[C@@](C=C)(O)[O-:10]>>[H:20][O:10][C@](C=C)(O)O[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
8746

---

[H:14][C:8](=[C:7]([H:13])[C@@:1]([O-:2])([O:9][H:16])[O:3][C:5](=[O:6])[C:4]([H:10])([H:11])[H:12])[H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t7\t2; 1\tsigma\t9\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C=C)(O)[O-:10]>>CC(=O)[O-:21].C=C[C@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C:21](=C)[C@:22]([OH:23])([O-:10])OC(=O)C>>[H:20][O:10][C@:22](=[C:21]=C)OC(=O)C.[OH-:23] 10=20;20,21=21,22;22,23=23
8746

---

[H:4][C:3]([H:7])([H:8])[C:1](=[O:2])[C:6]([H:9])([H:10])[H:11].[H:12][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[CH2:10][H:11].[OH-]>>[H+:11].[H:20][CH2:10][C:22](=[CH2:21])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8749

---

[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[O:10][C:6]([H:16])([H:17])[H:18])[H:21].[H:10014][C:10007](=[C:10008]([C:10005]([H:10011])([H:10012])[H:10013])[O-:10009])[H:10015].[H:14][C:7](=[C:8]([C:5]([H:11])([H:12])[H:13])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tpi\t10007\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC(=C)[O-].C[C:11](=[CH2:10])[O-:12].CO[C:22](=[O:23])[CH:21]=[CH2:20]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]([O-:23])OC 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=C C[C:20](=[CH2:21])[O-].C[C:11](=[CH2:10])[O-:12].COC(=O)C=C>>C[C:11](=[O:12])[CH2:10][C:20](C)([CH2-:21])[O-].COC(=O)C=C 10,11=10,20;12=11;20,21=21
8753

---

[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[O:10][C:6]([H:16])([H:17])[H:18])[H:21].[H:10014][C:10007](=[C:10008]([C:10005]([H:10011])([H:10012])[H:10013])[O-:10009])[H:10015].[H:14][C:7](=[C:8]([C:5]([H:11])([H:12])[H:13])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10011\tsigma\t10005\t2; 10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC(=C)[O-].C[C:11](=[CH2:10])[O-:12].CO[C:22](=[O:23])[CH:21]=[CH2:20]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]([O-:23])OC 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=C)[O-:23].C[C:11](=[CH2:10])[O-:12].COC(=O)C=C>>[H:20][CH2:10][C:11](=[O:12])C.COC(=O)C=C.C=[C:22]=[CH2:21].[O-2:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
8753

---

[H:9][C:7](=[C:6]([H:8])[C:1](=[O:2])[O:3][H:4])[H:10].[H:11][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '7\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C=C.[OH-:10]>>[H:20][OH:10].C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]=CC(=O)O.[OH-:10]>>[H-:21].C(=[CH:20][OH:10])C(=O)O 10=20;20,21=21
8755

---

[H:10009][C:10007](=[C:10006]([H:10008])[C:10001](=[O:10002])[O:10003][H:10004])[H:10010].[H:9][C:7](=[C:6]([H:8])[C:1](=[O:2])[O:3][H:4])[H:10].[H:11][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10002\tpi\t10001\t2; 10003\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C=C.C=CC(=O)O.[OH-:10]>>[H:20][OH:10].C=CC(=O)O.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > π_O=C > σ^*_H-O [H:20][O:21]C(=O)C=C.C=C[C:11](=[O:10])[OH:12].[OH-]>>[H:20][O:10][C:11](=[OH+:12])C=C.C=CC(=O)[O-:21].[OH-] 10,11=10,20;12=11;20,21=21
8757

---

[H:25][C:4](=[C:3]([H:24])[C:1](=[O:2])[N:10]([C:6]([H:17])([H:18])[C:5]([H:14])([H:15])[H:16])[C:11]([H:19])([H:20])[C:12]([H:21])([H:22])[H:23])[H:26].[H:30][C:7](=[C:8]([C:13]([H:27])([H:28])[H:29])[O-:9])[H:31]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '14\tsigma\t5\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[O-:12]>>CCN(CC)[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C [H:20][CH2:21]CN(CC)C(=O)C=C.C[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])C.CCN(C[CH2-:21])C(=O)C=C 10,11=10,20;12=11;20,21=21
8761

---

[H:25][C:4](=[C:3]([H:24])[C:1](=[O:2])[N:10]([C:6]([H:17])([H:18])[C:5]([H:14])([H:15])[H:16])[C:11]([H:19])([H:20])[C:12]([H:21])([H:22])[H:23])[H:26].[H:30][C:7](=[C:8]([C:13]([H:27])([H:28])[H:29])[O-:9])[H:31]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '24\tsigma\t3\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[O-:12]>>CCN(CC)[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C [H:20][C:21](=C)C(=O)N(CC)CC.C[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])C.CCN(CC)C(=O)[C-:21]=C 10,11=10,20;12=11;20,21=21
8761

---

[H:25][C:4](=[C:3]([H:24])[C:1](=[O:2])[N:10]([C:6]([H:17])([H:18])[C:5]([H:14])([H:15])[H:16])[C:11]([H:19])([H:20])[C:12]([H:21])([H:22])[H:23])[H:26].[H:30][C:7](=[C:8]([C:13]([H:27])([H:28])[H:29])[O-:9])[H:31]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('5\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[O-:12]>>CCN(CC)[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=O [CH3:10][CH2:11]N(CC)[C:22](=[O:23])[CH:21]=[CH2:20].CC(=C)[O-]>>[CH3:10][CH2:20][CH:21]=[C:22](N([CH2+:11])CC)[O-:23].CC(=C)[O-] 10,11=10,20;20,21=21,22;22,23=23
8761

---

[H:25][C:4](=[C:3]([H:24])[C:1](=[O:2])[N:10]([C:6]([H:17])([H:18])[C:5]([H:14])([H:15])[H:16])[C:11]([H:19])([H:20])[C:12]([H:21])([H:22])[H:23])[H:26].[H:10030][C:10007](=[C:10008]([C:10013]([H:10027])([H:10028])[H:10029])[O-:10009])[H:10031].[H:30][C:7](=[C:8]([C:13]([H:27])([H:28])[H:29])[O-:9])[H:31]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10027\tsigma\t10013\t2; 10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].CC(=C)[O-].C[C:11](=[CH2:10])[O-:12]>>CCN(CC)[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23].CC(=C)[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=C)[O-:23].CCN(CC)C(=O)C=C.C[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])C.CCN(CC)C(=O)C=C.C=[C:22]=[CH2:21].[O-2:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
8762

---

[H:10025][C:10004](=[C:10003]([H:10024])[C:10001](=[O:10002])[N:10010]([C:10006]([H:10017])([H:10018])[C:10005]([H:10014])([H:10015])[H:10016])[C:10011]([H:10019])([H:10020])[C:10012]([H:10021])([H:10022])[H:10023])[H:10026].[H:25][C:4](=[C:3]([H:24])[C:1](=[O:2])[N:10]([C:6]([H:17])([H:18])[C:5]([H:14])([H:15])[H:16])[C:11]([H:19])([H:20])[C:12]([H:21])([H:22])[H:23])[H:26].[H:30][C:7](=[C:8]([C:13]([H:27])([H:28])[H:29])[O-:9])[H:31]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tpi\t10004\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN(CC)C(=O)C=C.CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[O-:12]>>CCN(CC)C(=O)C=C.CCN(CC)[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
π_C=C > π_O=C > π^*_C=C > π^*_C=O CCN(CC)[C:11](=[O:10])[CH:12]=[CH2:13].CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].CC(=C)[O-]>>CCN(CC)[C:11](=[CH:12][CH2+:13])[O:10][CH2:20][CH:21]=[C:22](N(CC)CC)[O-:23].CC(=C)[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
8763

---

[H:19][C:4](=[C:3]([H:18])[C:1](=[O:2])[N:10]([H:17])[C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[H:14])[H:20].[H:24][C:7](=[C:8]([C:11]([H:21])([H:22])[H:23])[O-:9])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '17\tsigma\t10\t2; 6\tsigma\t5\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[O-:12]>>CCN[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-N > σ^*_C-C [H:20][N:21]([CH2:22][CH3:23])C(=O)C=C.C[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])C.[CH3-:23].C=CC(=O)[N:21]=[CH2:22] 10,11=10,20;12=11;20,21=21,22;22,23=23
8767

---

[H:19][C:4](=[C:3]([H:18])[C:1](=[O:2])[N:10]([H:17])[C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[H:14])[H:20].[H:24][C:7](=[C:8]([C:11]([H:21])([H:22])[H:23])[O-:9])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t5\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCN[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[O-:12]>>CCN[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_H-C > π^*_C=C > π^*_C=O [H:10][CH2:11]CN[C:22](=[O:23])[CH:21]=[CH2:20].CC(=C)[O-]>>[H:10][CH2:20][CH:21]=[C:22](NC[CH2+:11])[O-:23].CC(=C)[O-] 10,11=10,20;20,21=21,22;22,23=23
8767

---

[H:10019][C:10004](=[C:10003]([H:10018])[C:10001](=[O:10002])[N:10010]([H:10017])[C:10006]([H:10015])([H:10016])[C:10005]([H:10012])([H:10013])[H:10014])[H:10020].[H:19][C:4](=[C:3]([H:18])[C:1](=[O:2])[N:10]([H:17])[C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[H:14])[H:20].[H:24][C:7](=[C:8]([C:11]([H:21])([H:22])[H:23])[O-:9])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10018\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCNC(=O)C=C.CCN[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[O-:12]>>CCNC(=O)C=C.CCN[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[O:12])C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π^*_C=C > π^*_C=O [H:11][C:10](=C)C(=O)NCC.CCN[C:22](=[O:23])[CH:21]=[CH2:20].CC(=C)[O-]>>[H+:11].CCN[C:22](=[CH:21][CH2:20][C:10](=C)C(=O)NCC)[O-:23].CC(=C)[O-] 10,11=10,20;20,21=21,22;22,23=23
8769

---

[H:10][C:7](=[C:6]([H:9])[C:1](=[O:2])[N:3]([H:4])[H:8])[H:11].[H:12][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 1\tpi\t2\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)C=C.[OH-:10]>>[H:20][OH:10].C=CC(=O)[NH-:21] 10=20;20,21=21
n_O > π^*_C=C > π^*_C=O [CH2:20]=[CH:21][C:22](=[O:23])N.[OH-:10]>>[CH2:20]([CH:21]=[C:22](N)[O-:23])[OH:10] 10=20;20,21=21,22;22,23=23
8770

---

[H:10][C:7](=[C:6]([H:9])[C:1](=[O:2])[N:3]([H:4])[H:8])[H:11].[H:12][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tpi\t7\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)C=C.[OH-:10]>>[H:20][OH:10].C=CC(=O)[NH-:21] 10=20;20,21=21
n_O > π^*_O=C > π^*_C=C [CH2:23]=[CH:22][C:21](=[O:20])N.[OH-:10]>>[CH2-:23][CH:22]=[C:21](N)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
8770

---

[H:10][C:7](=[C:6]([H:9])[C:1](=[O:2])[N:3]([H:4])[H:8])[H:11].[H:12][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('9\tsigma\t6\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)C=C.[OH-:10]>>[H:20][OH:10].C=CC(=O)[NH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-N [H:10][C:11](=C)C(=O)[NH:21][H:20].[OH-]>>[H:10][H:20].C=[C+:11]C(=O)[NH-:21].[OH-] 10,11=10,20;20,21=21
8770

---

[H:10][C:7](=[C:6]([H:9])[C:1](=[O:2])[N:3]([H:4])[H:8])[H:11].[H:12][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('12\tsigma\t5\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)C=C.[OH-:10]>>[H:20][OH:10].C=CC(=O)[NH-:21] 10=20;20,21=21
σ_H-O > σ^*_H-N [H:20][NH:21]C(=O)C=C.[H:10][O-:11]>>[H:20][H:10].C=CC(=O)[NH-:21].[O:11] 10,11=10,20;20,21=21
8770

---

[H:11][C:5](=[C:6]([H:13])[C:8](=[N:7][H:14])[O-:9])[H:12].[H:15][C:4](=[C:3]([H:17])[C:1](=[O:2])[N:10]([H:18])[H:19])[H:16]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '18\tsigma\t10\t2; 1\tpi\t2\t2')
n_O > π_N=C > π^*_C=C > π^*_C=O [CH2:20]=[CH:21][C:22](=[O:23])N.C=C[C:11](=[NH:10])[O-:12]>>C=C[C:11](=[O:12])[NH:10][CH2:20][CH:21]=[C:22](N)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_N=C > σ^*_H-N > π^*_C=O [H:20][NH:21][C:22](=[O:23])C=C.C=C[C:11](=[NH:10])[O-:12]>>[H:20][NH:10][C:11](=[O:12])C=C.C=C[C:22](=[NH:21])[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
8773

---

[H:11][C:5](=[C:6]([H:13])[C:8](=[N:7][H:14])[O-:9])[H:12].[H:15][C:4](=[C:3]([H:17])[C:1](=[O:2])[N:10]([H:18])[H:19])[H:16]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('6\tpi\t5\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_N=C > π^*_C=C > π^*_C=O [CH2:20]=[CH:21][C:22](=[O:23])N.C=C[C:11](=[NH:10])[O-:12]>>C=C[C:11](=[O:12])[NH:10][CH2:20][CH:21]=[C:22](N)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
π_C=C > π^*_C=C > π^*_C=O [CH2:20]=[CH:21][C:22](=[O:23])N.[CH2:11]=[CH:10]C(=N)[O-]>>[CH2+:11][CH:10]([CH2:20][CH:21]=[C:22](N)[O-:23])C(=N)[O-] 10,11=10,20;20,21=21,22;22,23=23
8773

---

[H:10011][C:10005](=[C:10006]([H:10013])[C:10008](=[N:10007][H:10014])[O-:10009])[H:10012].[H:11][C:5](=[C:6]([H:13])[C:8](=[N:7][H:14])[O-:9])[H:12].[H:15][C:4](=[C:3]([H:17])[C:1](=[O:2])[N:10]([H:18])[H:19])[H:16]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10013\tsigma\t10006\t2; 10008\tpi\t10007\t2')
n_O > π_N=C > π^*_C=C > π^*_C=O [CH2:20]=[CH:21][C:22](=[O:23])N.C=CC(=N)[O-].C=C[C:11](=[NH:10])[O-:12]>>C=CC(=N)[O-].C=C[C:11](=[O:12])[NH:10][CH2:20][CH:21]=[C:22](N)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_N=C > σ^*_H-C > π^*_C=N [H:20][C:21](=C)[C:22](=[NH:23])[O-].C=CC(=O)N.C=C[C:11](=[NH:10])[O-:12]>>[H:20][NH:10][C:11](=[O:12])C=C.C=CC(=O)N.C=[C:21]=[C:22]([NH-:23])[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
8774

---

[H:10011][C:10005](=[C:10006]([H:10013])[C:10008](=[N:10007][H:10014])[O-:10009])[H:10012].[H:11][C:5](=[C:6]([H:13])[C:8](=[N:7][H:14])[O-:9])[H:12].[H:15][C:4](=[C:3]([H:17])[C:1](=[O:2])[N:10]([H:18])[H:19])[H:16]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10007\tpi\t10008\t2')
n_O > π_N=C > π^*_C=C > π^*_C=O [CH2:20]=[CH:21][C:22](=[O:23])N.C=CC(=N)[O-].C=C[C:11](=[NH:10])[O-:12]>>C=CC(=N)[O-].C=C[C:11](=[O:12])[NH:10][CH2:20][CH:21]=[C:22](N)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_N=C > π^*_N=C C=CC(=O)N.C=C[C:21](=[NH:20])[O-].C=C[C:11](=[NH:10])[O-:12]>>C=C[C-:21]([NH:20][NH:10][C:11](=[O:12])C=C)[O-].C=CC(=O)N 10,11=10,20;12=11;20,21=21
8774

---

[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])/[C:5](=[C:6](\[N:16]([H:28])[H:29])/[O-:7])/[H:27])[H:22]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '2\tpi\t1\t2; 8\tpi\t9\t2')
n_O > π_C=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)NC/[CH:10]=[C:11](\N)/[O-:12]>>[H:20][CH:10](CNC(=O)C=C)[C:11](=[O:12])N.C=CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > π^*_C=C [CH2:23]=[CH:22][C:21](=[O:20])N.C=CC(=O)NC/[CH:10]=[C:11](\N)/[O-:12]>>[CH2-:23][CH:22]=[C:21](N)[O:20][CH:10](CNC(=O)C=C)[C:11](=[O:12])N 10,11=10,20;12=11;20,21=21,22;22,23=23
8776

---

[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])/[C:5](=[C:6](\[N:16]([H:28])[H:29])/[O-:7])/[H:27])[H:22]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '2\tpi\t1\t2; 8\tsigma\t18\t2')
n_O > π_C=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)NC/[CH:10]=[C:11](\N)/[O-:12]>>[H:20][CH:10](CNC(=O)C=C)[C:11](=[O:12])N.C=CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_C-H [H:23][C:22](=C)[C:21](=[O:20])N.C=CC(=O)NC/[CH:10]=[C:11](\N)/[O-:12]>>[H-:23].C=CC(=O)NC[CH:10]([C:11](=[O:12])N)[O:20][C:21](=[C:22]=C)N 10,11=10,20;12=11;20,21=21,22;22,23=23
8776

---

[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])/[C:5](=[C:6](\[N:16]([H:28])[H:29])/[O-:7])/[H:27])[H:22]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '13\tpi\t12\t2; 14\tsigma\t15\t2')
n_O > π_C=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)NC/[CH:10]=[C:11](\N)/[O-:12]>>[H:20][CH:10](CNC(=O)C=C)[C:11](=[O:12])N.C=CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_N-C C=CC(=O)N.C=C[C:21](=[O:20])[NH:22][CH2:23]/[CH:10]=[C:11](\N)/[O-:12]>>[CH2-:23][CH:10]([C:11](=[O:12])N)[O:20][C:21](=[NH:22])C=C.C=CC(=O)N 10,11=10,20;12=11;20,21=21,22;22,23=23
8776

---

[H:10019][C:10009](=[C:10008]([H:10018])[C:10001](=[O:10002])[N:10003]([H:10004])[H:10017])[H:10020].[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])/[C:5](=[C:6](\[N:16]([H:28])[H:29])/[O-:7])/[H:27])[H:22]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2')
n_O > π_C=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)N.C=CC(=O)NC/[CH:10]=[C:11](\N)/[O-:12]>>[H:20][CH:10](CNC(=O)C=C)[C:11](=[O:12])N.C=CC(=O)N.C=CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
σ_N-H > π_O=C > σ^*_H-N [H:13][NH:12][C:11](=[O:10])C=C.[H:20][NH:21]C(=O)C=C.C=CC(=O)NC/C=C(\N)/[O-]>>[H+:13].[H:20][O:10][C:11](=[NH:12])C=C.C=CC(=O)[NH-:21].C=CC(=O)NC/C=C(\N)/[O-] 10,11=10,20;12,13=11,12;20,21=21
8778

---

[H:20][C:12](=[C:11]([H:19])[C:9](=[O:10])[N:8]([H:18])[C:7]([H:16])([H:17])[C:6]([H:14])([H:15])[C:1](=[O:2])[N:3]([H:4])[H:13])[H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)CCNC(=O)C=C.[OH-:10]>>[H:20][OH:10].C=CC(=O)NCCC(=O)[NH-:21] 10=20;20,21=21
n_O > σ^*_C-N C=CC(=O)NCC[C:20](=O)[NH2:21].[OH-:10]>>C=CC(=O)NCC[C:20](=O)[OH:10].[NH2-:21] 10=20;20,21=21
8779

---

[H:20][C:12](=[C:11]([H:19])[C:9](=[O:10])[N:8]([H:18])[C:7]([H:16])([H:17])[C:6]([H:14])([H:15])[C:1](=[O:2])[N:3]([H:4])[H:13])[H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)CCNC(=O)C=C.[OH-:10]>>[H:20][OH:10].C=CC(=O)NCCC(=O)[NH-:21] 10=20;20,21=21
n_O > π^*_C=O C=CC(=O)NCC[C:20](=[O:21])N.[OH-:10]>>C=CC(=O)NCC[C:20](N)([OH:10])[O-:21] 10=20;20,21=21
8779

---

[H:20][C:12](=[C:11]([H:19])[C:9](=[O:10])[N:8]([H:18])[C:7]([H:16])([H:17])[C:6]([H:14])([H:15])[C:1](=[O:2])[N:3]([H:4])[H:13])[H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)CCNC(=O)C=C.[OH-:10]>>[H:20][OH:10].C=CC(=O)NCCC(=O)[NH-:21] 10=20;20,21=21
n_O > π^*_O=C C=CC(=O)NCC[C:21](=[O:20])N.[OH-:10]>>C=CC(=O)NCC[C-:21](N)[O:20][OH:10] 10=20;20,21=21
8779

---

[H:20][C:12](=[C:11]([H:19])[C:9](=[O:10])[N:8]([H:18])[C:7]([H:16])([H:17])[C:6]([H:14])([H:15])[C:1](=[O:2])[N:3]([H:4])[H:13])[H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '14\tsigma\t6\t2; 7\tsigma\t8\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)CCNC(=O)C=C.[OH-:10]>>[H:20][OH:10].C=CC(=O)NCCC(=O)[NH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][CH:21]([CH2:22][NH:23]C(=O)C=C)C(=O)N.[OH-:10]>>[H:20][OH:10].[CH2:22]=[CH:21]C(=O)N.C=CC(=O)[NH-:23] 10=20;20,21=21,22;22,23=23
8779

---

[H:20][C:12](=[C:11]([H:19])[C:9](=[O:10])[N:8]([H:18])[C:7]([H:16])([H:17])[C:6]([H:14])([H:15])[C:1](=[O:2])[N:3]([H:4])[H:13])[H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('6\tsigma\t7\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)CCNC(=O)C=C.[OH-:10]>>[H:20][OH:10].C=CC(=O)NCCC(=O)[NH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-N [H:20][NH:21]C(=O)[CH2:10][CH2:11]NC(=O)C=C.[OH-]>>[H:20][CH2:10]C(=O)[NH-:21].C=CC(=O)N[CH2+:11].[OH-] 10,11=10,20;20,21=21
8779

---

[H:10020][C:10012](=[C:10011]([H:10019])[C:10009](=[O:10010])[N:10008]([H:10018])[C:10007]([H:10016])([H:10017])[C:10006]([H:10014])([H:10015])[C:10001](=[O:10002])[N:10003]([H:10004])[H:10013])[H:10021].[H:20][C:12](=[C:11]([H:19])[C:9](=[O:10])[N:8]([H:18])[C:7]([H:16])([H:17])[C:6]([H:14])([H:15])[C:1](=[O:2])[N:3]([H:4])[H:13])[H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)CCNC(=O)C=C.C=CC(=O)NCCC(=O)N.[OH-:10]>>[H:20][OH:10].C=CC(=O)NCCC(=O)N.C=CC(=O)NCCC(=O)[NH-:21] 10=20;20,21=21
σ_N-H > σ^*_H-N [H:11][NH:10]C(=O)CCNC(=O)C=C.[H:20][NH:21]C(=O)CCNC(=O)C=C.[OH-]>>[H+:11].[H:20][NH:10]C(=O)CCNC(=O)C=C.C=CC(=O)NCCC(=O)[NH-:21].[OH-] 10,11=10,20;20,21=21
8781

---

[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])[C:16]([H:27])([H:28])[C:6](=[N:5][H:29])[O-:7])[H:22]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '14\tsigma\t15\t2')
n_O > π_N=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]>>[H:20][NH:10][C:11](=[O:12])CCNC(=O)C=C.C=CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_N=C > σ^*_N-C C=CC(=O)N.C=CC(=O)[NH:20][CH2:21]C[C:11](=[NH:10])[O-:12]>>[CH2-:21]C[C:11](=[O:12])[NH:10][NH:20]C(=O)C=C.C=CC(=O)N 10,11=10,20;12=11;20,21=21
8782

---

[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])[C:16]([H:27])([H:28])[C:6](=[N:5][H:29])[O-:7])[H:22]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '19\tsigma\t9\t2')
n_O > π_N=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]>>[H:20][NH:10][C:11](=[O:12])CCNC(=O)C=C.C=CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_N=C > σ^*_H-C [H:20][CH:21]=CC(=O)N.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]>>[H:20][NH:10][C:11](=[O:12])CCNC(=O)C=C.[CH-:21]=CC(=O)N 10,11=10,20;12=11;20,21=21
8782

---

[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])[C:16]([H:27])([H:28])[C:6](=[N:5][H:29])[O-:7])[H:22]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tpi\t6\t2; 7\tsp3\tNone\t2', '24\tsigma\t14\t2')
n_O > π_N=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]>>[H:20][NH:10][C:11](=[O:12])CCNC(=O)C=C.C=CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_N=C > σ^*_H-N [H:20][N:21](CC[C:11](=[NH:10])[O-:12])C(=O)C=C.C=CC(=O)N>>[H:20][NH:10][C:11](=[O:12])CC[N-:21]C(=O)C=C.C=CC(=O)N 10,11=10,20;12=11;20,21=21
8782

---

[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])[C:16]([H:27])([H:28])[C:6](=[N:5][H:29])[O-:7])[H:22]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2') ('2\tpi\t1\t2', '4\tsigma\t3\t2')
n_O > π_N=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]>>[H:20][NH:10][C:11](=[O:12])CCNC(=O)C=C.C=CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
π_O=C > σ^*_H-N [H:20][NH:21][C:11](=[O:10])C=C.C=CC(=O)NCCC(=N)[O-]>>[H:20][O:10][C+:11](C=C)[NH-:21].C=CC(=O)NCCC(=N)[O-] 10,11=10,20;20,21=21
8782

---

[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])[C:16]([H:27])([H:28])[C:6](=[N:5][H:29])[O-:7])[H:22]
('5\tpi\t6\t2; 7\tsp3\tNone\t2', '4\tsigma\t3\t2') ('29\tsigma\t5\t2', '4\tsigma\t3\t2')
n_O > π_N=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]>>[H:20][NH:10][C:11](=[O:12])CCNC(=O)C=C.C=CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
σ_H-N > σ^*_H-N [H:20][NH:21]C(=O)C=C.[H:10][N:11]=C(CCNC(=O)C=C)[O-]>>[H:20][H:10].C=CC(=O)[NH-:21].C=CC(=O)NCCC(=[N+:11])[O-] 10,11=10,20;20,21=21
8782

---

[H:4][C:3]([H:7])([H:8])[C:1](=[O:2])[C:6]([H:9])([H:10])[H:11].[H:12][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O C[C:20](=[O:21])C.[OH-:10]>>C[C:20](C)([OH:10])[O-:21] 10=20;20,21=21
8785

---

[H:4][C:3]([H:7])([H:8])[C:1](=[O:2])[C:6]([H:9])([H:10])[H:11].[H:12][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t6\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[CH3:23].[OH-:10]>>[H:20][OH:10].[CH3-:23].[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
8791

---

[H:10004][C:10003]([H:10007])([H:10008])[C:10001](=[O:10002])[C:10006]([H:10009])([H:10010])[H:10011].[H:4][C:3]([H:7])([H:8])[C:1](=[O:2])[C:6]([H:9])([H:10])[H:11].[H:12][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)C.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.[CH3:10][C:11](=O)C.[OH-]>>[H:20][CH3:10].C[C+:11]=O.C[C:22](=[CH2:21])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8793

---

[H:20][C:4](=[C:3]([H:19])/[C:1](=[N:2]/[C:6]([H:15])([H:16])[H:17])/[H:18])[H:21].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '19\tsigma\t3\t2')
n_O > π_C=C > π^*_C=C > π^*_C=N C[C:11](=[CH2:10])[O-:12].C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][N-:23]C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C [H:20][C:21](=C)/C=N/C.C[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])C.C/N=C/[C-:21]=C 10,11=10,20;12=11;20,21=21
8794

---

[H:20][C:4](=[C:3]([H:19])/[C:1](=[N:2]/[C:6]([H:15])([H:16])[H:17])/[H:18])[H:21].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=N C[C:11](=[CH2:10])[O-:12].C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][N-:23]C 10,11=10,20;12=11;20,21=21,22;22,23=23
π_C=C > π^*_C=C > π^*_C=N C[C:11](=[CH2:10])[O-].C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>C[C+:11]([CH2:10][CH2:20][CH:21]=[CH:22][N-:23]C)[O-] 10,11=10,20;20,21=21,22;22,23=23
8794

---

[H:10020][C:10004](=[C:10003]([H:10019])/[C:10001](=[N:10002]/[C:10006]([H:10015])([H:10016])[H:10017])/[H:10018])[H:10021].[H:20][C:4](=[C:3]([H:19])/[C:1](=[N:2]/[C:6]([H:15])([H:16])[H:17])/[H:18])[H:21].[H:13][C:7](=[C:8]([C:5]([H:10])([H:11])[H:12])[O-:9])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10019\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=N C[C:11](=[CH2:10])[O-:12].C/N=C/C=C.C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[CH:22][N-:23]C.C/N=C/C=C 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π^*_C=C > π^*_C=N [H:11][C:10](=C)/C=N/C.CC(=C)[O-].C/[N:23]=[CH:22]/[CH:21]=[CH2:20]>>[H+:11].CC(=C)[O-].C[N-:23][CH:22]=[CH:21][CH2:20][C:10](=C)/C=N/C 10,11=10,20;20,21=21,22;22,23=23
8796

---

[H:10004][C:10003]([H:10007])([H:10008])[C:10001](=[O:10002])[C:10006]([H:10009])([H:10010])[H:10011].[H:4][C:3]([H:7])([H:8])[C:1](=[O:2])[C:6]([H:9])([H:10])[H:11].[H:12][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)C.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH2:12][C:11](=[O:10])C.[H:20][CH2:21][C:22](=[O:23])C.[OH-]>>[H+:13].[H:20][O:10][C:11](=[CH2:12])C.C[C:22](=[CH2:21])[O-:23].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
8799

---

[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsigma\t15\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])C.C[C:11](=[CH2:10])[O-:12]>>C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10]C(=C)[O-].C[C:20](=[O:21])C>>[H+:11].C[C:20](C)([CH2:10]C(=C)[O-])[O-:21] 10,11=10,20;20,21=21
8800

---

[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])C.C[C:11](=[CH2:10])[O-:12]>>C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][C:20](=[O:21])C.CC(=C)[O-]>>[H:10][C:20](C)([CH2+:11])[O-:21].CC(=C)[O-] 10,11=10,20;20,21=21
8800

---

[H:12][C:2]([H:13])([H:14])[C:3](=[O:4])[C:5]([H:15])([H:16])[C:8]([C:9]([H:17])([H:18])[H:19])([C:10]([H:20])([H:21])[H:22])[O-:1].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C(C)(CC(=O)C)[O-].[H:20][OH:21]>>[H:10][H:20].CC(=O)CC(C)([CH2+:11])[O-].[OH-:21] 10,11=10,20;20,21=21
8803

---

[H:12][C:6]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:7]([C:8]([H:15])([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH2:10][C:22](=[O:23])[CH:21]([H:20])C(C)(C)O.[OH-]>>[H+:11].[H:20][CH2:10][C:22](=[CH:21]C(C)(C)O)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8806

---

[H:12][C:6]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:7]([C:8]([H:15])([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)[C:11](C)(C)[OH:10].[OH-]>>[H:20][OH:10].C[C:22](=[CH:21][C+:11](C)C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8806

---

[H:12][C:6]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:7]([C:8]([H:15])([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('22\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.[H:10][O-:11]>>[H:20][H:10].C[C:22](=[CH:21]C(C)(C)O)[O-:23].[O:11] 10,11=10,20;20,21=21,22;22,23=23
8806

---

[H:17][C:9]1([C:1](=[O:2])[C:3]([C:6]([C:7]([C:8]1([H:15])[H:16])([H:13])[H:14])([H:11])[H:12])([H:4])[H:10])[H:18].[H:19][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1CCCC[C:22]1=[O:23].[OH-:10]>>[H:20][OH:10].C1CC[C:22](=[CH:21]C1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH2:21]1[CH2:20]CC(=O)CC1.[OH-:10]>>[CH2-:21]CCC(=O)C[CH2:20][OH:10] 10=20;20,21=21
8809

---

[H:17][C:9]1([C:1](=[O:2])[C:3]([C:6]([C:7]([C:8]1([H:15])[H:16])([H:13])[H:14])([H:11])[H:12])([H:4])[H:10])[H:18].[H:19][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1CCCC[C:22]1=[O:23].[OH-:10]>>[H:20][OH:10].C1CC[C:22](=[CH:21]C1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1CC[CH2:11][CH2:10][C:22]1=[O:23].[OH-]>>[H:20][CH2:10][C:22](=[CH:21]CC[CH2+:11])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8809

---

[H:17][C:9]1([C:1](=[O:2])[C:3]([C:6]([C:7]([C:8]1([H:15])[H:16])([H:13])[H:14])([H:11])[H:12])([H:4])[H:10])[H:18].[H:19][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1CCCC[C:22]1=[O:23].[OH-:10]>>[H:20][OH:10].C1CC[C:22](=[CH:21]C1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1CC[C:22](=[O:23])[CH:21](C1)[H:20].[OH-]>>[H:10][H:20].C1C[C:22](=[CH:21]C[CH+:11]1)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8809

---

[H:10017][C:10009]1([C:10001](=[O:10002])[C:10003]([C:10006]([C:10007]([C:10008]1([H:10015])[H:10016])([H:10013])[H:10014])([H:10011])[H:10012])([H:10004])[H:10010])[H:10018].[H:17][C:9]1([C:1](=[O:2])[C:3]([C:6]([C:7]([C:8]1([H:15])[H:16])([H:13])[H:14])([H:11])[H:12])([H:4])[H:10])[H:18].[H:19][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1CCCC[C:22]1=[O:23].C1CCC(=O)CC1.[OH-:10]>>[H:20][OH:10].C1CCC(=O)CC1.C1CC[C:22](=[CH:21]C1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1CCCC[C:22]1=[O:23].C1C[CH2:10][C:11](=O)CC1.[OH-]>>[H:20][CH2:10]CCCC[C+:11]=O.C1CC[C:22](=[CH:21]C1)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8811

---

[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:17][C:4](=[C:3]([H:16])[C:1](=[O:2])[C:5]([H:13])([H:14])[H:15])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '26\tsigma\t12\t2; 6\tsigma\t19\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:22](=[O:23])[CH:21]=[CH2:20].C1CC[C:11](=[CH:10]C1)[O-:12]>>C[C:22](=[CH:21][CH2:20][CH:10]1CCCC[C:11]1=[O:12])[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C:11](=[CH:10][CH:21]1[H:20])[O-:12].CC(=O)C=C>>[H-:23].[H:20][CH:10]1[CH:21]=[CH:22]CC[C:11]1=[O:12].CC(=O)C=C 10,11=10,20;12=11;20,21=21,22;22,23=23
8812

---

[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:17][C:4](=[C:3]([H:16])[C:1](=[O:2])[C:5]([H:13])([H:14])[H:15])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '19\tsigma\t6\t2; 10\tsigma\t11\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:22](=[O:23])[CH:21]=[CH2:20].C1CC[C:11](=[CH:10]C1)[O-:12]>>C[C:22](=[CH:21][CH2:20][CH:10]1CCCC[C:11]1=[O:12])[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C:11](=[CH:10]C1)[O-:12].CC(=O)C=C>>[H:20][CH:10](C[CH:21]=[CH2:22])[C:11](=[O:12])[CH2-:23].CC(=O)C=C 10,11=10,20;12=11;20,21=21,22;22,23=23
8812

---

[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:17][C:4](=[C:3]([H:16])[C:1](=[O:2])[C:5]([H:13])([H:14])[H:15])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '23\tsigma\t11\t2; 10\tsigma\t21\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:22](=[O:23])[CH:21]=[CH2:20].C1CC[C:11](=[CH:10]C1)[O-:12]>>C[C:22](=[CH:21][CH2:20][CH:10]1CCCC[C:11]1=[O:12])[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[CH:10]=[C:11]([CH:21]1[H:20])[O-:12].CC(=O)C=C>>[H-:23].[H:20][CH:10]1CC[CH:22]=[CH:21][C:11]1=[O:12].CC(=O)C=C 10,11=10,20;12=11;20,21=21,22;22,23=23
8812

---

[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:17][C:4](=[C:3]([H:16])[C:1](=[O:2])[C:5]([H:13])([H:14])[H:15])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 11\tsigma\t10\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:22](=[O:23])[CH:21]=[CH2:20].C1CC[C:11](=[CH:10]C1)[O-:12]>>C[C:22](=[CH:21][CH2:20][CH:10]1CCCC[C:11]1=[O:12])[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > π_C=C > π^*_C=C > π^*_C=O C[C:22](=[O:23])[CH:21]=[CH2:20].C1[CH2:13][CH2:12][C:11](=[CH:10]C1)[O-]>>C[C:22](=[CH:21][CH2:20][CH:10](CC[CH2+:13])[C:11](=[CH2:12])[O-])[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
8812

---

[H:10025][C:10007]1=[C:10008]([C:10011]([C:10010]([C:10006]([C:10012]1([H:10026])[H:10027])([H:10019])[H:10020])([H:10021])[H:10022])([H:10023])[H:10024])[O-:10009].[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:17][C:4](=[C:3]([H:16])[C:1](=[O:2])[C:5]([H:13])([H:14])[H:15])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10026\tsigma\t10012\t2; 10007\tsigma\t10025\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:22](=[O:23])[CH:21]=[CH2:20].C1CCC(=CC1)[O-].C1CC[C:11](=[CH:10]C1)[O-:12]>>C[C:22](=[CH:21][CH2:20][CH:10]1CCCC[C:11]1=[O:12])[O-:23].C1CCC(=CC1)[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCCC(=[C:22]1[H:23])[O-].CC(=O)C=C.C1CC[C:11](=[CH:10]C1)[O-:12]>>[H-:23].[H:20][CH:10]1CCCC[C:11]1=[O:12].CC(=O)C=C.C1C[CH:21]=[C:22]=C(C1)[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
8813

---

[H:10025][C:10007]1=[C:10008]([C:10011]([C:10010]([C:10006]([C:10012]1([H:10026])[H:10027])([H:10019])[H:10020])([H:10021])[H:10022])([H:10023])[H:10024])[O-:10009].[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:17][C:4](=[C:3]([H:16])[C:1](=[O:2])[C:5]([H:13])([H:14])[H:15])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10023\tsigma\t10011\t2; 10008\tpi\t10007\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:22](=[O:23])[CH:21]=[CH2:20].C1CCC(=CC1)[O-].C1CC[C:11](=[CH:10]C1)[O-:12]>>C[C:22](=[CH:21][CH2:20][CH:10]1CCCC[C:11]1=[O:12])[O-:23].C1CCC(=CC1)[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > π^*_C=C [H:20][CH:21]1CCC[CH:23]=[C:22]1[O-].CC(=O)C=C.C1CC[C:11](=[CH:10]C1)[O-:12]>>[H:20][CH:10]1CCCC[C:11]1=[O:12].CC(=O)C=C.C1C[CH-:23][C:22](=[CH:21]C1)[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
8813

---

[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:10017][C:10004](=[C:10003]([H:10016])[C:10001](=[O:10002])[C:10005]([H:10013])([H:10014])[H:10015])[H:10018].[H:17][C:4](=[C:3]([H:16])[C:1](=[O:2])[C:5]([H:13])([H:14])[H:15])[H:18]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10017\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC(=O)C=C.C[C:22](=[O:23])[CH:21]=[CH2:20].C1CC[C:11](=[CH:10]C1)[O-:12]>>CC(=O)C=C.C[C:22](=[CH:21][CH2:20][CH:10]1CCCC[C:11]1=[O:12])[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π^*_C=C > π^*_C=O [H:11][CH:10]=CC(=O)C.C[C:22](=[O:23])[CH:21]=[CH2:20].C1CCC(=CC1)[O-]>>[H+:11].C[C:22](=[CH:21][CH2:20][CH:10]=CC(=O)C)[O-:23].C1CCC(=CC1)[O-] 10,11=10,20;20,21=21,22;22,23=23
8814

---

[H:20]/[C:2](=[C:3](/[C:4]([H:17])([H:18])[H:19])\[O-:1])/[C:5]([H:21])([H:22])[C@@:6]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:9].[H:7][O:8][H:16]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '4\tsigma\t17\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C/[C:11](=[CH:10]\C[C@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@H]1CCCCC1=O)[C:11](=[O:12])C.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20]/[C:11](=[CH:10]\C[C@H]1CCCCC1=O)/[O-:12].O>>[H-:21].C1CCC(=O)[C@H](C1)C[CH:10]2[CH2:20][C:11]2=[O:12].O 10,11=10,20;12=11;20,21=21
8815

---

[H:20]/[C:2](=[C:3](/[C:4]([H:17])([H:18])[H:19])\[O-:1])/[C:5]([H:21])([H:22])[C@@:6]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:9].[H:7][O:8][H:16]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '23\tsigma\t10\t2; 6\tsigma\t14\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C/[C:11](=[CH:10]\C[C@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@H]1CCCCC1=O)[C:11](=[O:12])C.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C:23](=O)[C@H:22]1C/[CH:10]=[C:11](\C)/[O-:12].O>>[H:20][CH:10](C[C@H:22]=[CH:21]CCC[C-:23]=O)[C:11](=[O:12])C.O 10,11=10,20;12=11;20,21=21,22;22,23=23
8815

---

[H:10020]/[C:10002](=[C:10003](/[C:10004]([H:10017])([H:10018])[H:10019])\[O-:10001])/[C:10005]([H:10021])([H:10022])[C@@:10006]1([C:10014](=[O:10015])[C:10013]([C:10012]([C:10011]([C:10010]1([H:10023])[H:10024])([H:10025])[H:10026])([H:10027])[H:10028])([H:10029])[H:10030])[H:10009].[H:20]/[C:2](=[C:3](/[C:4]([H:17])([H:18])[H:19])\[O-:1])/[C:5]([H:21])([H:22])[C@@:6]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:9].[H:7][O:8][H:16]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10021\tsigma\t10005\t2; 10002\tpi\t10003\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C/C(=C\C[C@H]1CCCCC1=O)/[O-].C/[C:11](=[CH:10]\C[C@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@H]1CCCCC1=O)[C:11](=[O:12])C.C/C(=C\C[C@H]1CCCCC1=O)/[O-].[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=C [H:20][CH:21](/[CH:22]=[C:23](\C)/[O-])[C@H]1CCCCC1=O.C/[C:11](=[CH:10]\C[C@H]1CCCCC1=O)/[O-:12].O>>[H:20][CH:10](C[C@H]1CCCCC1=O)[C:11](=[O:12])C.C[C-:23]([CH:22]=[CH:21][C@H]1CCCCC1=O)[O-].O 10,11=10,20;12=11;20,21=21,22;22,23=23
8816

---

[H:10020]/[C:10002](=[C:10003](/[C:10004]([H:10017])([H:10018])[H:10019])\[O-:10001])/[C:10005]([H:10021])([H:10022])[C@@:10006]1([C:10014](=[O:10015])[C:10013]([C:10012]([C:10011]([C:10010]1([H:10023])[H:10024])([H:10025])[H:10026])([H:10027])[H:10028])([H:10029])[H:10030])[H:10009].[H:20]/[C:2](=[C:3](/[C:4]([H:17])([H:18])[H:19])\[O-:1])/[C:5]([H:21])([H:22])[C@@:6]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:9].[H:7][O:8][H:16]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10002\tsigma\t10005\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C/C(=C\C[C@H]1CCCCC1=O)/[O-].C/[C:11](=[CH:10]\C[C@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@H]1CCCCC1=O)[C:11](=[O:12])C.C/C(=C\C[C@H]1CCCCC1=O)/[O-].[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C/C(=[CH:20]\[CH2:21][C@H]1CCCCC1=O)/[O-].C/[C:11](=[CH:10]\C[C@H]1CCCCC1=O)/[O-:12].O>>C/C(=[CH:20]\[CH:10](C[C@H]1CCCCC1=O)[C:11](=[O:12])C)/[O-].[CH2-:21][C@H]1CCCCC1=O.O 10,11=10,20;12=11;20,21=21
8816

---

[H:20]/[C:2](=[C:3](/[C:4]([H:17])([H:18])[H:19])\[O-:1])/[C:5]([H:21])([H:22])[C@@:6]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:9].[H:10007][O:10008][H:10016].[H:7][O:8][H:16]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('10008\tsigma\t10007\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C/[C:11](=[CH:10]\C[C@H]1CCCCC1=O)/[O-:12].O>>[H:20][CH:10](C[C@H]1CCCCC1=O)[C:11](=[O:12])C.O.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_O-H > σ^*_H-O [H:11][OH:10].[H:20][OH:21].C/C(=C\C[C@H]1CCCCC1=O)/[O-]>>[H+:11].[H:20][OH:10].C/C(=C\C[C@H]1CCCCC1=O)/[O-].[OH-:21] 10,11=10,20;20,21=21
8817

---

[H:28][C:13]1([C:14](=[O:15])[C@@:8]([C:10]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:9])[C:7]([H:20])([H:21])[C:6]([H:18])([H:19])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[H:29].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('24\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@H]1CCCCC1=O.[OH-:10]>>[H:20][OH:10].[CH2:21]=[C:22](CC[C@H]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@H]1C[CH:11](CCC1=O)[H:10].[OH-]>>[H:10][H:20].[CH2:21]=[C:22](CC[C@H]1C[CH+:11]CCC1=O)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8818

---

[H:10014][C:10007](=[C:10008]([C:10003]([H:10016])([H:10017])[C:10004]([H:10018])([H:10019])[C@@:10005]1([C:10001](=[O:10002])[C:10013]([C:10012]([C:10011]([C:10010]1([H:10020])[H:10021])([H:10022])[H:10023])([H:10024])[H:10025])([H:10026])[H:10027])[H:10006])[O-:10009])[H:10015].[H:14][C:7](=[C:8]([C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@@:5]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:6])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10007\tsigma\t10014\t2')
n_O > π_C=C > π^*_C=O C=C(CC[C@H]1CCCCC1=O)[O-].[CH2:10]=[C:11](CC[C@H]1CCCC[C:20]1=[O:21])[O-:12]>>C=C(CC[C@H]1CCCCC1=O)[O-].C1CC[C:20]2([CH2:10][C:11](=[O:12])CC[C@H]2C1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20]=C(CC[C@H]1CCCCC1=O)[O-].[CH2:10]=[C:11](CC[C@H]1CCCCC1=O)[O-:12]>>[H-:21].C1CCC(=O)[C@H](C1)CC[C:11](=[O:12])[CH2:10][CH:20]=C(CC[C@H]2CCCCC2=O)[O-] 10,11=10,20;12=11;20,21=21
8822

---

[H:10014][C:10007](=[C:10008]([C:10003]([H:10016])([H:10017])[C:10004]([H:10018])([H:10019])[C@@:10005]1([C:10001](=[O:10002])[C:10013]([C:10012]([C:10011]([C:10010]1([H:10020])[H:10021])([H:10022])[H:10023])([H:10024])[H:10025])([H:10026])[H:10027])[H:10006])[O-:10009])[H:10015].[H:14][C:7](=[C:8]([C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@@:5]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:6])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tpi\t10002\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C=C(CC[C@H]1CCCCC1=O)[O-].[CH2:10]=[C:11](CC[C@H]1CCCC[C:20]1=[O:21])[O-:12]>>C=C(CC[C@H]1CCCCC1=O)[O-].C1CC[C:20]2([CH2:10][C:11](=[O:12])CC[C@H]2C1)[O-:21] 10,11=10,20;12=11;20,21=21
π_C=O > π^*_C=O C=C(CC[C@H]1CCCC[C:10]1=[O:11])[O-].C=C(CC[C@H]1CCCC[C:20]1=[O:21])[O-]>>C=C(CC[C@H]1CCCC[C:20]1([C:10]2(CCCC[C@@H]2CCC(=C)[O-])[O+:11])[O-:21])[O-] 10,11=10,20;20,21=21
8823

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@@:5]2([C:4]([C:3]([C:2]([C:15]([C@@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCC[C@H]2[C@@]1(CC(=O)CC2)[O-:10].O>>[H-:21].C1C[C@@H]2CCC(=O)C[C@]23[CH:20](C1)[O:10]3.O 10=20;20,21=21
8824

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@@:5]2([C:4]([C:3]([C:2]([C:15]([C@@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tsigma\t13\t2; 5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]12CCCC[C@:22]1([CH2:23]C(=O)CC2)[O-:10].O>>[H:20][O:10][C@:22]1=[C@:21](CCCC1)CCC(=O)[CH2-:23].O 10=20;20,21=21,22;22,23=23
8824

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@@:5]2([C:4]([C:3]([C:2]([C:15]([C@@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '27\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC(=O)C[C@]2([C@@H]1CCCC2)[O-:10].O>>[H:20][O:10][C@@]12CCCC[C@@H]1[CH-:21]CC(=O)C2.O 10=20;20,21=21
8824

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@@:5]2([C:4]([C:3]([C:2]([C:15]([C@@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t1\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH:21].C1CC[C@:10]2(CC(=O)CC[C@H]2C1)[O-:11]>>[H:20][C@@:10]12CCCC[C@@H]1CCC(=O)C2.[OH-:21].[O:11] 10,11=10,20;20,21=21
8824

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1[C:21](=[O:20])CC[C@@H]2[C@]1(CCCC2)O.[OH-:10]>>[H-:23].C1CC[C@]2([CH:22]=[C:21](CC[C@H]2C1)[O:20][OH:10])O 10=20;20,21=21,22;22,23=23
8827

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[C:22](=O)[CH2:23]C[C@@H]2[C@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].[CH2-:23]C[C@H]1CCCC[C@]1([CH:21]=[C:22]=O)O 10=20;20,21=21,22;22,23=23
8827

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C1CC[C@]2(CC(=O)CC[C@H:20]2[CH2:21]1)O.[OH-:10]>>[CH2-:21]CCC[C@]1(CC(=O)CC[C@@H:20]1[OH:10])O 10=20;20,21=21
8827

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1CCC[C@H]2[C@@]1(CC(=O)CC2)O.[OH-:10]>>[H-:21].C1C[C@@H]2CCC(=O)C[C@@]2([CH:20](C1)[OH:10])O 10=20;20,21=21
8827

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@:10]1(CCCC2)[OH:11].[OH-]>>[H:20][C@@:10]12CCCC[C@@H]1CC[C:22](=[CH:21]2)[O-:23].[OH-].[OH+:11] 10,11=10,20;20,21=21,22;22,23=23
8827

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('21\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1CCC[C@H]2[C@@]1([CH:21]([C:22](=[O:23])CC2)[H:20])O.[OH-]>>[H:10][H:20].C1C[CH+:11][C@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8827

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@:5]2([C:4]([C:3]([C:2]([C:15]([C@@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '29\tsigma\t15\t2; 13\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@]12CCCC[C@@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCC[C@]2([C@:22]1(CCC(=O)C2)[H:23])[O-:10].O>>[H-:23].[H:20][O:10][C@]12CCC[CH:21]=[C@:22]1CCC(=O)C2.O 10=20;20,21=21,22;22,23=23
8830

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@:5]2([C:4]([C:3]([C:2]([C:15]([C@@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@]12CCCC[C@@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C1CC[C@@]2(CC(=O)CC[C@H:20]2[CH2:21]1)[O-:10].O>>[CH2-:21]CCC[C@]12CC(=O)CC[C@@H:20]1[O:10]2.O 10=20;20,21=21
8830

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@:5]2([C:4]([C:3]([C:2]([C:15]([C@@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@]12CCCC[C@@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH2:21]1CC[C@@]2(CC(=O)CC[C@H]2[CH2:20]1)[O-:10].O>>[CH2-:21]CC[C@]12CC(=O)CC[C@H]1[CH2:20][O:10]2.O 10=20;20,21=21
8830

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@:5]2([C:4]([C:3]([C:2]([C:15]([C@@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@]12CCCC[C@@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C1CC[C@@]2(CC(=O)[CH2:11][CH2:10][C@H]2C1)[O-]>>[H:20][CH2:10][C@H]1CCCC[C@@]1(CC(=O)[CH2+:11])[O-].[OH-:21] 10,11=10,20;20,21=21
8830

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@:5]2([C:4]([C:3]([C:2]([C:15]([C@@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@@]2(CC(=O)CC[C@H]2C1)[O-:10]>>[H:20][O:10][C@]12CCCC[C@@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@:11]12CCCC[C@@]1(CC(=O)CC2)[O-].[H:20][OH:21]>>[H:10][H:20].C1CC[C@@]2(CC(=O)CC[C@+:11]2C1)[O-].[OH-:21] 10,11=10,20;20,21=21
8830

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[C:22](=O)[CH2:23]C[C@@H]2[C@@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].[CH2-:23]C[C@H]1CCCC[C@@]1([CH:21]=[C:22]=O)O 10=20;20,21=21,22;22,23=23
8833

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t11\t2; 10\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@H:23]2[C@:22]1(CC(=O)CC2)O.[OH-:10]>>[H:20][OH:10].C1C[C@H-:23]CCC(=O)C[C@:22](=[CH:21]C1)O 10=20;20,21=21,22;22,23=23
8833

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1C(=O)CC[C@@H]2[C@@:22]1([CH2:23]CCC2)O.[OH-:10]>>[H:20][OH:10].[CH2-:23]CCC[C@@H]1CCC(=O)[CH:21]=[C@:22]1O 10=20;20,21=21,22;22,23=23
8833

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH2:21]1CC[C@@]2(CC(=O)CC[C@H]2[CH2:20]1)O.[OH-:10]>>[CH2-:21]CC[C@@]1(CC(=O)CC[C@H]1[CH2:20][OH:10])O 10=20;20,21=21
8833

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C C1CC[C@@:21]2(CC(=O)CC[C@H]2C1)[OH:20].[OH-:10]>>C1CC[C@@-:21]2CC(=O)CC[C@H]2C1.[OH:20][OH:10] 10=20;20,21=21
8833

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1CC[C@@]2(CC(=O)CC[C@H]2C1)O.[OH-:10]>>[H:20][OH:10].C1C[C@@]2(CC(=O)CC[C@H]2C[CH-:21]1)O 10=20;20,21=21
8833

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O [H:20][O:21][C@]12CCCC[C@@H]1CCC(=O)C2.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2(CC(=O)CC[C@H]2C1)[O-:21] 10=20;20,21=21
8833

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])C[CH2:10][C@@H:11]2[C@@]1(CCCC2)O.[OH-]>>[H:20][CH2:10]C[C:22](=[CH:21][C@]1(CCCC[C@H+:11]1)O)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8833

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H:11]2[C@@]1(CCC[CH2:10]2)O.[OH-]>>[H:20][CH2:10]CCC[C@@]1([CH:21]=[C:22](CC[C@@H+:11]1)[O-:23])O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8833

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('23\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@H]2[C@@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2([CH:21]=[C:22](CC[C@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1CC[C@@H]2CC[C:22](=[O:23])[CH:21]([C@]2(C1)O)[H:20].[OH-]>>[H:10][H:20].C1C[C@@H]2CC[C:22](=[CH:21][C@]2(C[CH+:11]1)O)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8833

---

[H:20]/[C:2](=[C:3](/[C:4]([H:17])([H:18])[H:19])\[O-:1])/[C:5]([H:21])([H:22])[C@:6]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:9].[H:7][O:8][H:16]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '23\tsigma\t10\t2; 6\tsigma\t9\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C/[C:11](=[CH:10]\C[C@@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@@H]1CCCCC1=O)[C:11](=[O:12])C.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCCC(=O)[C@:22]1([H:23])C/[CH:10]=[C:11](\C)/[O-:12].O>>[H-:23].[H:20][CH:10](C[C@:22]1=[CH:21]CCCC1=O)[C:11](=[O:12])C.O 10,11=10,20;12=11;20,21=21,22;22,23=23
8836

---

[H:20]/[C:2](=[C:3](/[C:4]([H:17])([H:18])[H:19])\[O-:1])/[C:5]([H:21])([H:22])[C@:6]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:9].[H:7][O:8][H:16]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('12\tsigma\t11\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C/[C:11](=[CH:10]\C[C@@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@@H]1CCCCC1=O)[C:11](=[O:12])C.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C/C(=C\C[C@@H]1C[CH2:11][CH2:10]CC1=O)/[O-]>>[H:20][CH2:10]CC(=O)[C@@H](C[CH2+:11])C/C=C(\C)/[O-].[OH-:21] 10,11=10,20;20,21=21
8836

---

[H:20]/[C:2](=[C:3](/[C:4]([H:17])([H:18])[H:19])\[O-:1])/[C:5]([H:21])([H:22])[C@:6]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:9].[H:7][O:8][H:16]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('15\tpi\t14\t2; 13\tsigma\t12\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C/[C:11](=[CH:10]\C[C@@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@@H]1CCCCC1=O)[C:11](=[O:12])C.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH:21].C/C(=C\C[C@@H]1CC[CH2:13][CH2:12][C:11]1=[O:10])/[O-]>>[H:20][O:10][C:11](=[CH2:12])[C@@H](CC[CH2+:13])C/C=C(\C)/[O-].[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
8836

---

[H:20]/[C:2](=[C:3](/[C:4]([H:17])([H:18])[H:19])\[O-:1])/[C:5]([H:21])([H:22])[C@:6]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:9].[H:7][O:8][H:16]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('13\tsigma\t14\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C/[C:11](=[CH:10]\C[C@@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@@H]1CCCCC1=O)[C:11](=[O:12])C.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C/C(=C\C[C@@H]1CCC[CH2:10][C:11]1=O)/[O-]>>[H:20][CH2:10]CCC[C@@H](C/C=C(\C)/[O-])[C+:11]=O.[OH-:21] 10,11=10,20;20,21=21
8836

---

[H:20]/[C:2](=[C:3](/[C:4]([H:17])([H:18])[H:19])\[O-:1])/[C:5]([H:21])([H:22])[C@:6]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:9].[H:7][O:8][H:16]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('14\tsigma\t13\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C/[C:11](=[CH:10]\C[C@@H]1CCCCC1=O)/[O-:12]>>[H:20][CH:10](C[C@@H]1CCCCC1=O)[C:11](=[O:12])C.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C/C(=C\C[C@@H]1CCC[CH2:11][C:10]1=O)/[O-]>>[H:20][C:10](=O)[C@@H](CCC[CH2+:11])C/C=C(\C)/[O-].[OH-:21] 10,11=10,20;20,21=21
8836

---

[H:28][C:13]1([C:14](=[O:15])[C@:8]([C:10]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:9])[C:7]([H:20])([H:21])[C:6]([H:18])([H:19])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[H:29].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@@H]1CCCCC1=O.[OH-:10]>>[H:20][OH:10].[CH2:21]=[C:22](CC[C@@H]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])CC[C@@H]1CCCCC1=O.[OH-:10]>>[H-:23].[CH2:22]=[C:21](CC[C@@H]1CCCCC1=O)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
8839

---

[H:28][C:13]1([C:14](=[O:15])[C@:8]([C:10]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:9])[C:7]([H:20])([H:21])[C:6]([H:18])([H:19])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[H:29].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@@H]1CCCCC1=O.[OH-:10]>>[H:20][OH:10].[CH2:21]=[C:22](CC[C@@H]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC(=O)[CH2:21][CH2:20][C@@H]1CCCCC1=O.[OH-:10]>>CC(=O)[CH2-:21].C1CCC(=O)[C@@H](C1)[CH2:20][OH:10] 10=20;20,21=21
8839

---

[H:28][C:13]1([C:14](=[O:15])[C@:8]([C:10]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:9])[C:7]([H:20])([H:21])[C:6]([H:18])([H:19])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[H:29].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tsigma\t10\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@@H]1CCCCC1=O.[OH-:10]>>[H:20][OH:10].[CH2:21]=[C:22](CC[C@@H]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCCC(=O)[C@:22]1([H:23])CCC(=O)C.[OH-:10]>>[H-:23].[H:20][OH:10].CC(=O)CC[C@@:22]1=[CH:21]CCCC1=O 10=20;20,21=21,22;22,23=23
8839

---

[H:28][C:13]1([C:14](=[O:15])[C@:8]([C:10]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:9])[C:7]([H:20])([H:21])[C:6]([H:18])([H:19])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[H:29].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tpi\t14\t2; 8\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@@H]1CCCCC1=O.[OH-:10]>>[H:20][OH:10].[CH2:21]=[C:22](CC[C@@H]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CC(=O)CC[C@@H:22]1[CH2:23]CCC[C:21]1=[O:20].[OH-:10]>>CC(=O)CC[C@@H:22]=[C:21](CCC[CH2-:23])[O:20][OH:10] 10=20;20,21=21,22;22,23=23
8839

---

[H:28][C:13]1([C:14](=[O:15])[C@:8]([C:10]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:9])[C:7]([H:20])([H:21])[C:6]([H:18])([H:19])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[H:29].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '24\tsigma\t11\t2; 10\tsigma\t22\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@@H]1CCCCC1=O.[OH-:10]>>[H:20][OH:10].[CH2:21]=[C:22](CC[C@@H]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCC(=O)[C@@H]([CH:22]1[H:23])CCC(=O)C.[OH-:10]>>[H-:23].[H:20][OH:10].CC(=O)CC[C@@H]1[CH:22]=[CH:21]CCC1=O 10=20;20,21=21,22;22,23=23
8839

---

[H:28][C:13]1([C:14](=[O:15])[C@:8]([C:10]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:9])[C:7]([H:20])([H:21])[C:6]([H:18])([H:19])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[H:29].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@@H]1CCCCC1=O.[OH-:10]>>[H:20][OH:10].[CH2:21]=[C:22](CC[C@@H]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]CC(=O)[C@@H]1CCC(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)CC[C@H]([CH:21]=[CH2:22])C(=O)C[CH2-:23] 10=20;20,21=21,22;22,23=23
8839

---

[H:28][C:13]1([C:14](=[O:15])[C@:8]([C:10]([C:11]([C:12]1([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:9])[C:7]([H:20])([H:21])[C:6]([H:18])([H:19])[C:1](=[O:2])[C:3]([H:4])([H:16])[H:17])[H:29].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@@H]1CCCCC1=O.[OH-:10]>>[H:20][OH:10].[CH2:21]=[C:22](CC[C@@H]1CCCCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C@@H:11]1[CH2:10]CCCC1=O.[OH-]>>[H:20][CH2:10]CCCC(=O)[C@H+:11]CC[C:22](=[CH2:21])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8839

---

[H:14][C:7](=[C:8]([C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@:5]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:6])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '18\tsigma\t4\t2; 5\tsigma\t10\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[C:11](CC[C@@H]1CCCC[C:20]1=[O:21])[O-:12]>>C1CC[C:20]2([CH2:10][C:11](=[O:12])CC[C@@H]2C1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21](C[C:11](=[CH2:10])[O-:12])[C@@H:22]1[CH2:23]CCCC1=O>>[H:20][CH2:10][C:11](=[O:12])C[CH:21]=[C@@H:22]C(=O)CCC[CH2-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
8842

---

[H:14][C:7](=[C:8]([C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@:5]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:6])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '20\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[C:11](CC[C@@H]1CCCC[C:20]1=[O:21])[O-:12]>>C1CC[C:20]2([CH2:10][C:11](=[O:12])CC[C@@H]2C1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]CC(=O)[C@@H]1CC[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])CC[C@H]([CH:21]=[CH2:22])C(=O)C[CH2-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
8842

---

[H:14][C:7](=[C:8]([C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@:5]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:6])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '26\tsigma\t13\t2; 12\tsigma\t11\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[C:11](CC[C@@H]1CCCC[C:20]1=[O:21])[O-:12]>>C1CC[C:20]2([CH2:10][C:11](=[O:12])CC[C@@H]2C1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[C@H](C1=O)CC[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])CC[C@H](C[CH2-:23])C(=O)[CH:21]=[CH2:22] 10,11=10,20;12=11;20,21=21,22;22,23=23
8842

---

[H:14][C:7](=[C:8]([C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[C@:5]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:6])[O-:9])[H:15]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[C:11](CC[C@@H]1CCCC[C:20]1=[O:21])[O-:12]>>C1CC[C:20]2([CH2:10][C:11](=[O:12])CC[C@@H]2C1)[O-:21] 10,11=10,20;12=11;20,21=21
π_C=C > π^*_C=O [CH2:11]=[C:10](CC[C@@H]1CCCC[C:20]1=[O:21])[O-]>>[CH2+:11][C:10]1(CC[C@H]2[C:20]1(CCCC2)[O-:21])[O-] 10,11=10,20;20,21=21
8842

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@@:5]2([C:4]([C:3]([C:2]([C:15]([C@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t11\t2; 9\tpi\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1C[C@@H]2CCCC[C@]2(C[C:22]1=[O:23])[O-:10].O>>[H:20][O:10][C@@]12CCCC[C@H]1C[CH:21]=[C:22](C2)[O-:23].O 10=20;20,21=21,22;22,23=23
8845

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@@:5]2([C:4]([C:3]([C:2]([C:15]([C@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '27\tsigma\t12\t2; 11\tsigma\t25\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1[CH:22](C(=O)C[C@]2([C@H]1CCCC2)[O-:10])[H:23].O>>[H-:23].[H:20][O:10][C@@]12CCCC[C@H]1[CH:21]=[CH:22]C(=O)C2.O 10=20;20,21=21,22;22,23=23
8845

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@@:5]2([C:4]([C:3]([C:2]([C:15]([C@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t11\t2; 12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@@H:23]2CCCC[C@]2(CC1=O)[O-:10].O>>[H:20][O:10][C@]1(CCCC[C@@H-:23]1)CC(=O)[CH:21]=[CH2:22].O 10=20;20,21=21,22;22,23=23
8845

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@@:5]2([C:4]([C:3]([C:2]([C:15]([C@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '29\tsigma\t15\t2; 13\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@@:23]2([C@@H:22]1CCC(=O)C2)[O-:10].O>>[H:20][O:10][C@@-:23]1CCC[CH:21]=[C@@H:22]CCC(=O)C1.O 10=20;20,21=21,22;22,23=23
8845

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@@:5]2([C:4]([C:3]([C:2]([C:15]([C@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C1CC[C@]2(CC(=O)CC[C@@H:21]2[CH2:20]1)[O-:10].O>>C1C[CH2:20][O:10][C@]2(C1)CC(=O)CC[C@H-:21]2.O 10=20;20,21=21
8845

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@@:5]2([C:4]([C:3]([C:2]([C:15]([C@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '17\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC[C@]2(CC(=O)CC[C@@H]2C1)[O-:10].O>>[H:20][O:10][C@@]12CC[CH-:21]C[C@H]1CCC(=O)C2.O 10=20;20,21=21
8845

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@@:5]2([C:4]([C:3]([C:2]([C:15]([C@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('13\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@@]12CCCC[C@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C1CC[C@]2(CC(=O)C[CH2:11][C@@H:10]2C1)[O-]>>[H][C@@:10]1(CCCC[C@]1(CC(=O)C[CH2+:11])[O-])[H:20].[OH-:21] 10,11=10,20;20,21=21
8845

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1C[C@@H]2CCCC[C@]2(CC1=O)O.[OH-:10]>>[H-:21].C1CC[C@]2(CC(=O)[CH:20](C[C@@H]2C1)[OH:10])O 10=20;20,21=21
8848

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1CC(=O)C[C@]2([C@H]1CCCC2)O.[OH-:10]>>[H-:21].C1CC[C@]2(CC(=O)C[CH:20]([C@@H]2C1)[OH:10])O 10=20;20,21=21
8848

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C1CC[C@]2(CC(=O)C[CH2:21][C@@H:20]2C1)O.[OH-:10]>>[CH2-:21]CC(=O)C[C@@]1(CCCC[C@@H:20]1[OH:10])O 10=20;20,21=21
8848

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C@@:21]12CCCC[C@]1(CC(=O)CC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@]2(CC(=O)CC[C@@-:21]2C1)O 10=20;20,21=21
8848

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C1C[CH2:20][C@:21]2(CC(=O)CC[C@@H]2C1)O.[OH-:10]>>C1CC(=O)C[C@@-:21]([C@H]1CCC[CH2:20][OH:10])O 10=20;20,21=21
8848

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C1[CH2:20][CH2:21][C@]2(CC(=O)CC[C@@H]2C1)O.[OH-:10]>>[CH2-:21][C@]1(CC(=O)CC[C@@H]1CC[CH2:20][OH:10])O 10=20;20,21=21
8848

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t23\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1CC[C@H]2CCC(=O)C[C@@]2(C1)O.[OH-:10]>>[H-:21].C1C[CH:20](C[C@@]2([C@@H]1CCC(=O)C2)O)[OH:10] 10=20;20,21=21
8848

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t13\t2; 14\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@]2(CC(=O)CC[C@@H:23]2[CH2:22]1)O.[OH-:10]>>[H:20][OH:10].[CH2:22]=[CH:21]CC[C@]1(CC(=O)CC[C@H-:23]1)O 10=20;20,21=21,22;22,23=23
8848

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@:11]1(CCCC2)[OH:10].[OH-]>>[H:20][OH:10].C1CC[C@+:11]2[CH:21]=[C:22](CC[C@@H]2C1)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8848

---

[H:10017][C:10006]1([C:10001](=[O:10002])[C:10003]([C@@:10010]2([C:10011]([C:10012]([C:10013]([C:10014]([C@:10008]2([C:10007]1([H:10019])[H:10020])[H:10009])([H:10027])[H:10028])([H:10025])[H:10026])([H:10023])[H:10024])([H:10021])[H:10022])[O:10015][H:10029])([H:10004])[H:10016])[H:10018].[H:17][C:6]1([C:1](=[O:2])[C:3]([C@@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@]1(CCCC2)O.C1CC[C@]2(CC(=O)CC[C@@H]2C1)O.[OH-:10]>>[H:20][OH:10].C1CC[C@]2(CC(=O)CC[C@@H]2C1)O.C1CC[C@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@]1(CCCC2)O.C1CC[C@]2([CH2:10][C:11](=O)CC[C@@H]2C1)O.[OH-]>>[H:20][CH2:10][C@@]1(CCCC[C@H]1CC[C+:11]=O)O.C1CC[C@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8850

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@:5]2([C:4]([C:3]([C:2]([C:15]([C@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@]12CCCC[C@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C1CC[C@@:20]2([CH2:21]C(=O)CC[C@@H]2C1)[O-:10].O>>[CH2-:21]C(=O)CC[C@@H]1CCCC[C@:20]1=[O:10].O 10=20;20,21=21
8851

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@:5]2([C:4]([C:3]([C:2]([C:15]([C@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@]12CCCC[C@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21]12CCCC[C@@]1(CC(=O)CC2)[O-:10].O>>[H:20][O:10][C@]12CCCC[C@-:21]1CCC(=O)C2.O 10=20;20,21=21
8851

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@:5]2([C:4]([C:3]([C:2]([C:15]([C@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '17\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@]12CCCC[C@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC[C@@]2(CC(=O)CC[C@@H]2C1)[O-:10].O>>[H:20][O:10][C@]12CC[CH-:21]C[C@H]1CCC(=O)C2.O 10=20;20,21=21
8851

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@:5]2([C:4]([C:3]([C:2]([C:15]([C@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@]12CCCC[C@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C1CC[C@@]2(C[C:11](=O)[CH2:10]C[C@@H]2C1)[O-]>>[H:20][CH2:10]C[C@@H]1CCCC[C@@]1(C[C+:11]=O)[O-].[OH-:21] 10,11=10,20;20,21=21
8851

---

[H:25][C:11]1([C:9](=[O:10])[C:8]([C@:5]2([C:4]([C:3]([C:2]([C:15]([C@:13]2([C:12]1([H:27])[H:28])[H:14])([H:29])[H:30])([H:17])[H:18])([H:19])[H:20])([H:21])[H:22])[O-:1])([H:23])[H:24])[H:26].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('27\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C1CC[C@@]2(CC(=O)CC[C@@H]2C1)[O-:10]>>[H:20][O:10][C@]12CCCC[C@H]1CCC(=O)C2.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CC(=O)C[C@@]2([C@H]1CCCC2)[O-].[H:20][OH:21]>>[H:10][H:20].C1CC[C@@]2(CC(=O)C[CH+:11][C@@H]2C1)[O-].[OH-:21] 10,11=10,20;20,21=21
8851

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C C1CC[C@@]2(C[C:21](=[O:20])[CH2:22][CH2:23][C@@H]2C1)O.[OH-:10]>>[CH2-:23][C@@H]1CCCC[C@@]1(C[C:21](=[CH2:22])[O:20][OH:10])O 10=20;20,21=21,22;22,23=23
8854

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t12\t2; 11\tsigma\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CC[C@H]2CCC(=O)C[C@]2([CH:22]1[H:23])O.[OH-:10]>>[H-:23].[H:20][OH:10].C1C[C@H]2CCC(=O)C[C@]2([CH:22]=[CH:21]1)O 10=20;20,21=21,22;22,23=23
8854

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH2:21]1CC[C@@]2(CC(=O)CC[C@@H]2[CH2:20]1)O.[OH-:10]>>[CH2-:21]CC[C@@]1(CC(=O)CC[C@@H]1[CH2:20][OH:10])O 10=20;20,21=21
8854

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t27\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1CCC[C@]2([C@@H]1CCC(=O)C2)O.[OH-:10]>>[H-:21].C1C[CH:20]([C@H]2CCC(=O)C[C@]2(C1)O)[OH:10] 10=20;20,21=21
8854

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C C1CC[C@@:21]2(CC(=O)CC[C@@H]2C1)[OH:20].[OH-:10]>>C1CC[C@@-:21]2CC(=O)CC[C@@H]2C1.[OH:20][OH:10] 10=20;20,21=21
8854

---

[H:17][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@@]1(CC[CH2:11][CH2:10]2)O.[OH-]>>[H:20][CH2:10][C@H]1CC[C:22](=[CH:21][C@]1(CC[CH2+:11])O)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8854

---

[H:10017][C:10006]1([C:10001](=[O:10002])[C:10003]([C@:10010]2([C:10011]([C:10012]([C:10013]([C:10014]([C@:10008]2([C:10007]1([H:10019])[H:10020])[H:10009])([H:10027])[H:10028])([H:10025])[H:10026])([H:10023])[H:10024])([H:10021])[H:10022])[O:10015][H:10029])([H:10004])[H:10016])[H:10018].[H:17][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10010\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@@]1(CCCC2)O.C1CC[C@@]2(CC(=O)CC[C@@H]2C1)O.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2(CC(=O)CC[C@@H]2C1)O.C1CC[C@@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@@]1(CCCC2)O.C1CC[C@@:11]2([CH2:10]C(=O)CC[C@@H]2C1)O.[OH-]>>[H:20][CH2:10]C(=O)CC[C@@H]1CCCC[C@@+:11]1O.C1CC[C@@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8856

---

[H:17][C:9]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]([C:8]1([H:15])[H:16])([H:13])[H:14])([H:11])[H:12])([H:4])[C:10]([H:19])([H:20])[H:21])[H:18].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC[C:22]1=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CCCC1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C@@:21]1(CCCCC1=O)C.[OH-:10]>>[H:20][OH:10].C[C@-:21]1CCCCC1=O 10=20;20,21=21
8857

---

[H:17][C:9]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]([C:8]1([H:15])[H:16])([H:13])[H:14])([H:11])[H:12])([H:4])[C:10]([H:19])([H:20])[H:21])[H:18].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC[C:22]1=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CCCC1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@H]1CCC[CH2:21][C:20]1=O.[OH-:10]>>C[C@@H](CCC[CH2-:21])[C:20](=O)[OH:10] 10=20;20,21=21
8857

---

[H:17][C:9]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]([C:8]1([H:15])[H:16])([H:13])[H:14])([H:11])[H:12])([H:4])[C:10]([H:19])([H:20])[H:21])[H:18].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCCC[C:22]1=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CCCC1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10]1CCC[C:22](=[O:23])[C@@:21]1([H:20])C.[OH-]>>[H+:11].[H:20][CH:10]1CCC[C:22](=[C@:21]1C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8857

---

[H:21][C:4](=[C:3]([H:20])[C:1](=[O:2])[C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[H:22].[H:32][C:14]1([C:7](=[C:8]([C:11]([C:12]([C:13]1([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:9])[C:10]([H:23])([H:24])[H:25])[H:33]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tpi\t4\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC[C:22](=[O:23])[CH:21]=[CH2:20].C[C:10]1=[C:11](CCCC1)[O-:12]>>CC[C:22](=[CH:21][CH2:20][C:10]1(CCCC[C:11]1=[O:12])C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=C CCC(=O)[CH:20]=[CH2:21].C[C:10]1=[C:11](CCCC1)[O-:12]>>CCC(=O)[CH:20]([CH2-:21])[C:10]1(CCCC[C:11]1=[O:12])C 10,11=10,20;12=11;20,21=21
8860

---

[H:21][C:4](=[C:3]([H:20])[C:1](=[O:2])[C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[H:22].[H:32][C:14]1([C:7](=[C:8]([C:11]([C:12]([C:13]1([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:9])[C:10]([H:23])([H:24])[H:25])[H:33]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '28\tsigma\t12\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC[C:22](=[O:23])[CH:21]=[CH2:20].C[C:10]1=[C:11](CCCC1)[O-:12]>>CC[C:22](=[CH:21][CH2:20][C:10]1(CCCC[C:11]1=[O:12])C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C [H:20][CH:21]1CC[C:10](=[C:11](C1)[O-:12])C.CCC(=O)C=C>>[H:20][C:10]1(CC[CH-:21]C[C:11]1=[O:12])C.CCC(=O)C=C 10,11=10,20;12=11;20,21=21
8860

---

[H:21][C:4](=[C:3]([H:20])[C:1](=[O:2])[C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[H:22].[H:32][C:14]1([C:7](=[C:8]([C:11]([C:12]([C:13]1([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:9])[C:10]([H:23])([H:24])[H:25])[H:33]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t14\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC[C:22](=[O:23])[CH:21]=[CH2:20].C[C:10]1=[C:11](CCCC1)[O-:12]>>CC[C:22](=[CH:21][CH2:20][C:10]1(CCCC[C:11]1=[O:12])C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=O CC[C:22](=[O:23])[CH:21]=[CH2:20].C[C:10]1=C(CCC[CH2:11]1)[O-]>>CC[C:22](=[CH:21][CH2:20][C:10](=C(CCC[CH2+:11])[O-])C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
8860

---

[H:21][C:4](=[C:3]([H:20])[C:1](=[O:2])[C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[H:22].[H:32][C:14]1([C:7](=[C:8]([C:11]([C:12]([C:13]1([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:9])[C:10]([H:23])([H:24])[H:25])[H:33]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('23\tsigma\t10\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC[C:22](=[O:23])[CH:21]=[CH2:20].C[C:10]1=[C:11](CCCC1)[O-:12]>>CC[C:22](=[CH:21][CH2:20][C:10]1(CCCC[C:11]1=[O:12])C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_H-C > π^*_C=C > π^*_C=O [H:10][CH2:11]C1=C(CCCC1)[O-].CC[C:22](=[O:23])[CH:21]=[CH2:20]>>[H:10][CH2:20][CH:21]=[C:22](CC)[O-:23].[CH2+:11]C1=C(CCCC1)[O-] 10,11=10,20;20,21=21,22;22,23=23
8860

---

[H:21][C:4](=[C:3]([H:20])[C:1](=[O:2])[C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[H:22].[H:10032][C:10014]1([C:10007](=[C:10008]([C:10011]([C:10012]([C:10013]1([H:10030])[H:10031])([H:10028])[H:10029])([H:10026])[H:10027])[O-:10009])[C:10010]([H:10023])([H:10024])[H:10025])[H:10033].[H:32][C:14]1([C:7](=[C:8]([C:11]([C:12]([C:13]1([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:9])[C:10]([H:23])([H:24])[H:25])[H:33]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10032\tsigma\t10014\t2; 10007\tpi\t10008\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC[C:22](=[O:23])[CH:21]=[CH2:20].CC1=C(CCCC1)[O-].C[C:10]1=[C:11](CCCC1)[O-:12]>>CC[C:22](=[CH:21][CH2:20][C:10]1(CCCC[C:11]1=[O:12])C)[O-:23].CC1=C(CCCC1)[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > π^*_C=C [H:20][CH:21]1CCC[C:23](=[C:22]1C)[O-].CCC(=O)C=C.C[C:10]1=[C:11](CCCC1)[O-:12]>>[H:20][C:10]1(CCCC[C:11]1=[O:12])C.CCC(=O)C=C.C[C:22]1=[CH:21]CCC[C-:23]1[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
8861

---

[H:23]/[C:2](=[C:3](\[C:4]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20])/[O-:1])/[C:6]([H:24])([H:25])[C@@:9]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[C:16]([H:34])([H:35])[H:36].[H:7][O:8][H:17]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CC/[C:11](=[CH:10]/C[C@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@]1(CCCCC1=O)C)[C:11](=[O:12])CC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CC/[C:11](=[CH:10]/C[C@:21]1([CH2:20]CCCC1=O)C)/[O-:12].O>>CC[C:11](=[O:12])[CH:10]1[CH2:20]CCCC(=O)[C@-:21](C1)C.O 10,11=10,20;12=11;20,21=21
8863

---

[H:23]/[C:2](=[C:3](\[C:4]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20])/[O-:1])/[C:6]([H:24])([H:25])[C@@:9]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[C:16]([H:34])([H:35])[H:36].[H:7][O:8][H:17]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CC/[C:11](=[CH:10]/C[C@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@]1(CCCCC1=O)C)[C:11](=[O:12])CC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CC/[C:11](=[CH:10]/C[C@]1([CH2:21][CH2:20]CCC1=O)C)/[O-:12].O>>CC[C:11](=[O:12])[CH:10]1[CH2:20]CCC(=O)[C@](C1)(C)[CH2-:21].O 10,11=10,20;12=11;20,21=21
8863

---

[H:23]/[C:2](=[C:3](\[C:4]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20])/[O-:1])/[C:6]([H:24])([H:25])[C@@:9]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[C:16]([H:34])([H:35])[H:36].[H:7][O:8][H:17]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '32\tsigma\t13\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CC/[C:11](=[CH:10]/C[C@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@]1(CCCCC1=O)C)[C:11](=[O:12])CC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21]1CCC[C@](C1=O)(C)C/[CH:10]=[C:11](/CC)\[O-:12].O>>[H:20][CH:10](C[C@]1(CCC[CH-:21]C1=O)C)[C:11](=[O:12])CC.O 10,11=10,20;12=11;20,21=21
8863

---

[H:23]/[C:2](=[C:3](\[C:4]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20])/[O-:1])/[C:6]([H:24])([H:25])[C@@:9]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[C:16]([H:34])([H:35])[H:36].[H:7][O:8][H:17]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('12\tsigma\t11\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CC/[C:11](=[CH:10]/C[C@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@]1(CCCCC1=O)C)[C:11](=[O:12])CC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CC/C(=C/C[C@]1(C[CH2:11][CH2:10]CC1=O)C)/[O-]>>[H:20][CH2:10]CC(=O)[C@](C)(C[CH2+:11])C/C=C(/CC)\[O-].[OH-:21] 10,11=10,20;20,21=21
8863

---

[H:23]/[C:2](=[C:3](\[C:4]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20])/[O-:1])/[C:6]([H:24])([H:25])[C@@:9]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[C:16]([H:34])([H:35])[H:36].[H:7][O:8][H:17]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('28\tsigma\t11\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CC/[C:11](=[CH:10]/C[C@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@]1(CCCCC1=O)C)[C:11](=[O:12])CC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CCC(=O)[C@@](C1)(C)C/C=C(/CC)\[O-].[H:20][OH:21]>>[H:10][H:20].CC/C(=C/C[C@]1(C[CH+:11]CCC1=O)C)/[O-].[OH-:21] 10,11=10,20;20,21=21
8863

---

[H:10023]/[C:10002](=[C:10003](\[C:10004]([H:10021])([H:10022])[C:10005]([H:10018])([H:10019])[H:10020])/[O-:10001])/[C:10006]([H:10024])([H:10025])[C@@:10009]1([C:10014](=[O:10015])[C:10013]([C:10012]([C:10011]([C:10010]1([H:10026])[H:10027])([H:10028])[H:10029])([H:10030])[H:10031])([H:10032])[H:10033])[C:10016]([H:10034])([H:10035])[H:10036].[H:23]/[C:2](=[C:3](\[C:4]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20])/[O-:1])/[C:6]([H:24])([H:25])[C@@:9]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[C:16]([H:34])([H:35])[H:36].[H:7][O:8][H:17]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10024\tsigma\t10006\t2; 10002\tpi\t10003\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CC/C(=C/C[C@]1(CCCCC1=O)C)/[O-].CC/[C:11](=[CH:10]/C[C@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@]1(CCCCC1=O)C)[C:11](=[O:12])CC.CC/C(=C/C[C@]1(CCCCC1=O)C)/[O-].[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=C [H:20][CH:21](/[CH:22]=[C:23](/CC)\[O-])[C@]1(CCCCC1=O)C.CC/[C:11](=[CH:10]/C[C@]1(CCCCC1=O)C)/[O-:12].O>>[H:20][CH:10](C[C@]1(CCCCC1=O)C)[C:11](=[O:12])CC.CC[C-:23]([CH:22]=[CH:21][C@]1(CCCCC1=O)C)[O-].O 10,11=10,20;12=11;20,21=21,22;22,23=23
8864

---

[H:23]/[C:2](=[C:3](\[C:4]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20])/[O-:1])/[C:6]([H:24])([H:25])[C@@:9]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[C:16]([H:34])([H:35])[H:36].[H:10007][O:10008][H:10017].[H:7][O:8][H:17]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('10008\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CC/[C:11](=[CH:10]/C[C@]1(CCCCC1=O)C)/[O-:12].O>>[H:20][CH:10](C[C@]1(CCCCC1=O)C)[C:11](=[O:12])CC.O.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > σ^*_H-O [H:20][OH:21].CC/C(=C/C[C@]1(CCCCC1=O)C)/[O-].[OH2:10]>>[H:20][OH2+:10].CC/C(=C/C[C@]1(CCCCC1=O)C)/[O-].[OH-:21] 10=20;20,21=21
8865

---

[H:31][C:13]1([C:14](=[O:15])[C@@:9]([C:10]([C:11]([C:12]1([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([C:16]([H:33])([H:34])[H:35])[C:8]([H:23])([H:24])[C:7]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6]([H:18])([H:19])[H:20])[H:32].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t23\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@]1(CCCCC1=O)C.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22](CC[C@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](CC(=O)CC)[C@]1(CCCCC1=O)C.[OH-:10]>>[H-:21].CCC(=O)C[CH:20]([C@]1(CCCCC1=O)C)[OH:10] 10=20;20,21=21
8866

---

[H:31][C:13]1([C:14](=[O:15])[C@@:9]([C:10]([C:11]([C:12]1([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([C:16]([H:33])([H:34])[H:35])[C:8]([H:23])([H:24])[C:7]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6]([H:18])([H:19])[H:20])[H:32].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@]1(CCCCC1=O)C.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22](CC[C@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@]1([CH2:11][CH2:10]CCC1=O)C.[OH-]>>[H:20][CH2:10]CCC(=O)[C@](C)([CH2+:11])CC[C:22](=[CH:21]C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8866

---

[H:31][C:13]1([C:14](=[O:15])[C@@:9]([C:10]([C:11]([C:12]1([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([C:16]([H:33])([H:34])[H:35])[C:8]([H:23])([H:24])[C:7]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6]([H:18])([H:19])[H:20])[H:32].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tpi\t14\t2; 13\tsigma\t31\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@]1(CCCCC1=O)C.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22](CC[C@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12]1CCC[C@]([C:11]1=[O:10])(C)CC[C:22](=[O:23])[CH:21]([H:20])C.[OH-]>>[H+:13].[H:20][O:10][C:11]1=[CH:12]CCC[C@]1(C)CC[C:22](=[CH:21]C)[O-:23].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
8866

---

[H:10031][C:10013]1([C:10014](=[O:10015])[C@@:10009]([C:10010]([C:10011]([C:10012]1([H:10029])[H:10030])([H:10027])[H:10028])([H:10025])[H:10026])([C:10016]([H:10033])([H:10034])[H:10035])[C:10008]([H:10023])([H:10024])[C:10007]([H:10021])([H:10022])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10017])[C:10006]([H:10018])([H:10019])[H:10020])[H:10032].[H:31][C:13]1([C:14](=[O:15])[C@@:9]([C:10]([C:11]([C:12]1([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([C:16]([H:33])([H:34])[H:35])[C:8]([H:23])([H:24])[C:7]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6]([H:18])([H:19])[H:20])[H:32].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@]1(CCCCC1=O)C.CCC(=O)CC[C@]1(CCCCC1=O)C.[OH-:10]>>[H:20][OH:10].CCC(=O)CC[C@]1(CCCCC1=O)C.C[CH:21]=[C:22](CC[C@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@]1(CCCCC1=O)C.[CH3:13][CH2:12][C:11](=[O:10])CC[C@]1(CCCCC1=O)C.[OH-]>>[H:20][O:10][C:11](=[CH2:12])CC[C@]1(CCCCC1=O)C.[CH3+:13].C[CH:21]=[C:22](CC[C@]1(CCCCC1=O)C)[O-:23].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
8868

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C/[CH:10]=[C:11](/C[CH2:21][C@:20]1(CCCCC1=O)C)\[O-:12]>>C[CH:10]([C:11](=[O:12])C[CH2-:21])[C@@:20]1(CCCCC1=O)C 10,11=10,20;12=11;20,21=21
8869

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tsigma\t10\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_C-C C/[CH:10]=[C:11](/CC[C@:22]1([CH2:23]CCC[C:21]1=[O:20])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@@:22](=[C:21]([O:20]1)CCC[CH2-:23])C 10,11=10,20;12=11;20,21=21,22;22,23=23
8869

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '15\tsigma\t3\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH2:21]/[CH:10]=[C:11](/CC[C@]1(CCCCC1=O)C)\[O-:12]>>[H:20][CH:10]([CH2-:21])[C:11](=[O:12])CC[C@]1(CCCCC1=O)C 10,11=10,20;12=11;20,21=21
8869

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '19\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21](C[C@]1(CCCCC1=O)C)/[C:11](=[CH:10]/C)/[O-:12]>>[H:20][CH:10](C)[C:11](=[O:12])[CH-:21]C[C@]1(CCCCC1=O)C 10,11=10,20;12=11;20,21=21
8869

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 4\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
σ_C-C > π_C=C > π^*_C=O C/[CH:10]=[C:11](/[CH2:12][CH2:13][C@]1(CCCC[C:20]1=[O:21])C)\[O-]>>C[CH:10]([C:11](=[CH2:12])[O-])[C:20]1(CCCC[C@]1(C)[CH2+:13])[O-:21] 10,11=10,20;12,13=11,12;20,21=21
8869

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('29\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11]1CCC[C@]([C:20]1=[O:21])(C)CC/C(=C/C)/[O-]>>[H:10][C:20]1([CH+:11]CCC[C@]1(C)CC/C(=C/C)/[O-])[O-:21] 10,11=10,20;20,21=21
8869

---

[H:10018]/[C:10007](=[C:10008](\[C:10004]([H:10019])([H:10020])[C:10005]([H:10021])([H:10022])[C@@:10006]1([C:10001](=[O:10002])[C:10013]([C:10012]([C:10011]([C:10010]1([H:10023])[H:10024])([H:10025])[H:10026])([H:10027])[H:10028])([H:10029])[H:10030])[C:10014]([H:10031])([H:10032])[H:10033])/[O-:10009])/[C:10003]([H:10015])([H:10016])[H:10017].[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C/C=C(/CC[C@]1(CCCCC1=O)C)\[O-].C/[CH:10]=[C:11](/CC[C@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C/C=C(/CC[C@]1(CCCCC1=O)C)\[O-].C[CH:10]1[C:11](=[O:12])CC[C@@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
n_O > π^*_C=O C/C=C(/CC[C@]1(CCCCC1=[O:10])C)\[O-].C/C=C(/CC[C@]1(CCCC[C:20]1=[O:21])C)\[O-]>>C/C=C(/CC[C@]1(CCCCC1=[O+:10][C:20]2(CCCC[C@]2(C)CC/C(=C/C)/[O-])[O-:21])C)\[O-] 10=20;20,21=21
8871

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H]1C(=O)CC[C@@]2([C@]1([CH2:20][CH2:21]CC2)[O-:10])C.O>>C[C@H]1C(=O)CC[C@@]([C@@]12[CH2:20][O:10]2)(C)CC[CH2-:21].O 10=20;20,21=21
8872

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H]1C(=O)CC[C@@]2([C@]1([CH2:21][CH2:20]CC2)[O-:10])C.O>>C[C@H]1C(=O)CC[C@@]2([C@@]1([O:10][CH2:20]CC2)[CH2-:21])C.O 10=20;20,21=21
8872

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '30\tsigma\t15\t2; 14\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1C[C@@]2(CCC(=O)[C@@H]([C@@]2(C[CH:22]1[H:23])[O-:10])C)C.O>>[H-:23].[H:20][O:10][C@@]12C[CH:22]=[CH:21]C[C@@]1(CCC(=O)[C@@H]2C)C.O 10=20;20,21=21,22;22,23=23
8872

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '32\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCC[C@@]2([C@]1(CCC(=O)[C@@H]2C)C)[O-:10].O>>[H:20][O:10][C@@]12CCC[CH-:21][C@@]1(CCC(=O)[C@@H]2C)C.O 10=20;20,21=21
8872

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tpi\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][OH:21].C[C@H]1[C:10](=[O:11])CC[C@@]2([C@]1(CCCC2)[O-])C>>[H:20][C:10]1(CC[C@]2(CCCC[C@]2([C@H]1C)[O-])C)[O+:11].[OH-:21] 10,11=10,20;20,21=21
8872

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@@]2([C@:10]1([CH2:11]CCC2)[O-])C>>[H:20][C@@:10]1([C@H](C(=O)CC[C@@]1(C)CCC[CH2+:11])C)[O-].[OH-:21] 10,11=10,20;20,21=21
8872

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@@]2([C@:11]1(CCCC2)[O-:10])C>>[H:20][O-:10].C[C@H]1C(=O)CC[C@@]2([C@+:11]1CCCC2)C.[OH-:21] 10,11=10,20;20,21=21
8872

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:10006][O:10007][H:10018].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10006\tsigma\t10007\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C.O>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.O.[OH-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH:11].[H:20][OH:21].C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-])C>>[H:10][H:20].C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-])C.[OH-:21].[OH+:11] 10,11=10,20;20,21=21
8874

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:10006][O:10007][H:10018].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C.O>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-])C.[OH2:10]>>[H:20][OH2+:10].C[C@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-])C.[OH-:21] 10=20;20,21=21
8874

---

[H:17][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t13\t2; 8\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@@]2([C@:22]1([CH2:23]CC(=O)[C@@H]2C)C)O.[OH-:10]>>[H:20][OH:10].C[C@:22]1=[CH:21]CCC[C@]1([C@@H](C)C(=O)C[CH2-:23])O 10=20;20,21=21,22;22,23=23
8875

---

[H:17][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t12\t2; 11\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@]2([C@H](C(=O)CC[C@]2(C1)C)C)O.[OH-:10]>>[H:20][OH:10].C[C@H]1C(=O)CC[C@@]([C@]1([CH2-:23])O)(C)C[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
8875

---

[H:17][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@H]1C(=O)CC[C@@]2([C@]1(C[CH2:20][CH2:21]C2)O)C.[OH-:10]>>C[C@H]1C(=O)CC[C@@]([C@]1(C[CH2:20][OH:10])O)(C)C[CH2-:21] 10=20;20,21=21
8875

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tpi\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C=O C[C@@H]1[C:20](=[O:21])CC[C@@]2([C@]1(CCCC2)[O-:10])C.O>>C[C@H]1[C@]23CCCC[C@@]2(CC[C:20]1([O:10]3)[O-:21])C.O 10=20;20,21=21
8878

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tpi\t5\t2; 9\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1C[C@]2(CCCC[C@]2([C@@H]([C:21]1=[O:20])C)[O-:10])C.O>>[H-:23].C[C@@H]1[C:21]2=[CH:22]C[C@@]3([C@]1(CCCC3)[O:10][O:20]2)C.O 10=20;20,21=21,22;22,23=23
8878

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t14\t2; 13\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@@]2(CCC(=O)[C@H]([C@@:23]2([CH2:22]1)[O-:10])C)C.O>>[H:20][O:10][C@-:23]1[C@@H](C(=O)CC[C@@]1(C)CC[CH:21]=[CH2:22])C.O 10=20;20,21=21,22;22,23=23
8878

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@H]1C(=O)CC[C@@]2([C@]1(CC[CH2:20][CH2:21]2)[O-:10])C.O>>C[C@@H]1C(=O)CC[C@@]([C@@]12CC[CH2:20][O:10]2)(C)[CH2-:21].O 10=20;20,21=21
8878

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tpi\t5\t2; 3\tsigma\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][C@:12]1([C:11](=[O:10])CC[C@@]2([C@]1(CCCC2)[O-])C)C.[H:20][OH:21]>>[H+:13].[H:20][O:10][C:11]1=[C@:12]([C@@]2(CCCC[C@@]2(CC1)C)[O-])C.[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
8878

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@H:11]1C(=O)CC[C@@]2([C@:10]1(CCCC2)[O-])C>>[H:20][C@:10]1(CCCC[C@]1(C)CCC(=O)[C@@H+:11]C)[O-].[OH-:21] 10,11=10,20;20,21=21
8878

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('22\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1C[C@]2(CCCC[C@]2([C@@H](C1=O)C)[O-])C.[H:20][OH:21]>>[H:10][H:20].C[C@@H]1C(=O)[CH+:11]C[C@@]2([C@]1(CCCC2)[O-])C.[OH-:21] 10,11=10,20;20,21=21
8878

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@@H:20]1C(=O)CC[C@@]2([C@:21]1(CCCC2)O)C.[OH-:10]>>C[C@@H:20](C(=O)CC[C@]1(CCCC[C@-:21]1O)C)[OH:10] 10=20;20,21=21
8881

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(C(=O)CC[C@@]2([C@:22]1([CH2:23]CCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@:21]1=[C@@:22]([C@](CCC1=O)(C)CCC[CH2-:23])O 10=20;20,21=21,22;22,23=23
8881

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(C[CH2:11][CH2:10]C2)O)C)C.[OH-]>>[H:20][CH2:10]C[C@@]1(CC[C:22](=[C@:21]([C@@]1(C[CH2+:11])O)C)[O-:23])C.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8881

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CC[CH2:10][CH2:11]2)O)C)C.[OH-]>>[H:20][CH2:10]CC[C@]1([C@@:21](=[C:22](CC[C@@]1(C)[CH2+:11])[O-:23])C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8881

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@:11]1(CCCC2)[OH:10])C)C.[OH-]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@@]2([C@+:11]1CCCC2)C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8881

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('25\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1CC[C@]2([C@:21]([C:22](=[O:23])CC[C@]2(C1)C)([H:20])C)O.[OH-]>>[H:10][H:20].C[C@@:21]1=[C:22](CC[C@@]2([C@]1(CC[CH+:11]C2)O)C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8881

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('29\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCCC2)[O:11][H:10])C)C.[OH-]>>[H:10][H:20].C[C@@:21]1=[C:22](CC[C@@]2([C@]1(CCCC2)[O+:11])C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8881

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t3\t2; 12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(C(=O)CC[C@@]2([C@@:22]1([CH2:23]CCC2)[O-:10])C)C.O>>[H:20][O:10][C@@:22]1=[C@:21](C(=O)CC[C@@]1(C)CCC[CH2-:23])C.O 10=20;20,21=21,22;22,23=23
8884

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tpi\t5\t2; 3\tsigma\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][C@@:12]1([C:11](=[O:10])CC[C@@]2([C@@]1(CCCC2)[O-])C)C.[H:20][OH:21]>>[H+:13].[H:20][O:10][C:11]1=[C@@:12]([C@]2(CCCC[C@@]2(CC1)C)[O-])C.[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
8884

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@H:10]1C(=O)CC[C@@]2([C@@:11]1(CCCC2)[O-])C>>[H][C@:10]([H:20])(C)C(=O)CC[C@]1(CCCC[C@@+:11]1[O-])C.[OH-:21] 10,11=10,20;20,21=21
8884

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('24\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CC(=O)[C@@H]([C@@]2([C@@]1(CCCC2)C)[O-])C.[H:20][OH:21]>>[H:10][H:20].C[C@H]1C(=O)C[CH+:11][C@@]2([C@@]1(CCCC2)[O-])C.[OH-:21] 10,11=10,20;20,21=21
8884

---

[H:17][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t7\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@@H]([C@@:23]2([C@@:22]1(CCCC2)C)O)C.[OH-:10]>>[H:20][OH:10].C[C@@H]1[C@-:23](CCCC[C@@:22](=[CH:21]CC1=O)C)O 10=20;20,21=21,22;22,23=23
8887

---

[H:17][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@H:21]1C(=O)CC[C@@]2([C@@:20]1(CCCC2)O)C.[OH-:10]>>C[C@@H-:21]C(=O)CC[C@]1(CCCC[C@@:20]1(O)[OH:10])C 10=20;20,21=21
8887

---

[H:17][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t14\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@:22]12[CH2:23]CCC[C@@]1(CCC(=O)[C@@H]2C)C.[OH-:10]>>[H:20][OH:10].C[C@H]1C(=O)CC[C@@]([C@:22]1=[O:21])(C)CCC[CH2-:23] 10=20;20,21=21,22;22,23=23
8887

---

[H:17][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@@]2(CCC(=O)[C@@H]([C@:23]2([CH2:22]1)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@H]1[C@-:23]([C@](CCC1=O)(C)CC[CH:21]=[CH2:22])O 10=20;20,21=21,22;22,23=23
8887

---

[H:17][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1CC[C@@]2([C@H](C(=O)CC[C@]2(C1)C)C)O.[OH-:10]>>[H:20][OH:10].C[C@H]1C(=O)CC[C@@]2([C@@]1(CC[CH-:21]C2)O)C 10=20;20,21=21
8887

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@H]1[C:20](=O)[CH2:21]C[C@@]2([C@@]1(CCCC2)[O-:10])C.O>>C[C@@H]1[C:20](=O)[O:10][C@@]12CCCC[C@]2(C)C[CH2-:21].O 10=20;20,21=21
8890

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '32\tsigma\t16\t2; 11\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@]2([C@:22]1(CCC(=O)[C@H]2C)[CH3:23])[O-:10].O>>[H:20][O:10][C@]12CCC[CH:21]=[C@:22]1CCC(=O)[C@H]2C.[CH3-:23].O 10=20;20,21=21,22;22,23=23
8890

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t13\t2; 12\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@]2([C@:22]1([C@@H:23](C(=O)CC2)C)[O-:10])C.O>>[H:20][O:10][C@:22]1=[CH:21]CCC[C@]1(C)CCC(=O)[C@@H-:23]C.O 10=20;20,21=21,22;22,23=23
8890

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCC[C@]2([C@]1([C@@H](C(=O)CC2)C)[O-:10])C.O>>[H-:21].C[C@@H]1C(=O)CC[C@@]2([C@]13[CH:20]([O:10]3)CCC2)C.O 10=20;20,21=21
8890

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@H]1C(=O)CC[C@@:21]2([C@@]1(CCC[CH2:20]2)[O-:10])C.O>>C[C@@H]1C(=O)CC[C@-:21]([C@]12CCC[CH2:20][O:10]2)C.O 10=20;20,21=21
8890

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].[CH3:10][C@@H:11]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-])C>>[H:20][CH3:10].C[C@]12CCCC[C@@]1([C@H+:11]C(=O)CC2)[O-].[OH-:21] 10,11=10,20;20,21=21
8890

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@@]2([C@@:10]1([CH2:11]CCC2)[O-])C>>[H:20][C@:10]1([C@@H](C(=O)CC[C@@]1(C)CCC[CH2+:11])C)[O-].[OH-:21] 10,11=10,20;20,21=21
8890

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('30\tsigma\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CC[C@@]2([C@@H](C(=O)CC[C@]2(C1)C)C)[O-].[H:20][OH:21]>>[H:10][H:20].C[C@@H]1C(=O)CC[C@@]2([C@@]1(CC[CH+:11]C2)[O-])C.[OH-:21] 10,11=10,20;20,21=21
8890

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][C@:22]1([C:21](=[O:20])CC[C@@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H-:23].C[C@@:22]1=[C:21](CC[C@@]2([C@@]1(CCCC2)O)C)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
8893

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t6\t2; 7\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@:23]2(CCCC[C@@]2([C@@H](C1=O)C)O)C.[OH-:10]>>[H:20][OH:10].C[C@-:23]1CCCC[C@@]1([C@H](C)C(=O)[CH:21]=[CH2:22])O 10=20;20,21=21,22;22,23=23
8893

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t7\t2; 8\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@H]([C@@]2([C@@:22]1([CH2:23]CCC2)C)O)C.[OH-:10]>>[H:20][OH:10].C[C@@H]1C(=O)C[CH:21]=[C@:22]([C@@]1(CCC[CH2-:23])O)C 10=20;20,21=21,22;22,23=23
8893

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 9\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(C(=O)CC[C@@:23]2([C@@:22]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@-:23]1CCCC[C@@:22](=[C@@:21](C(=O)CC1)C)O 10=20;20,21=21,22;22,23=23
8893

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@@H:21]1C(=O)CC[C@@]2([C@@:20]1(CCCC2)O)C.[OH-:10]>>C[C@H-:21]C(=O)CC[C@]1(CCCC[C@@:20]1(O)[OH:10])C 10=20;20,21=21
8893

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@@H]1C(=O)CC[C@@]2([C@@:20]1([CH2:21]CCC2)O)C.[OH-:10]>>C[C@@H]1C(=O)CC[C@@]([C@@:20]1(O)[OH:10])(C)CCC[CH2-:21] 10=20;20,21=21
8893

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t14\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@:22]12[CH2:23]CCC[C@@]1(CCC(=O)[C@H]2C)C.[OH-:10]>>[H:20][OH:10].C[C@@H]1C(=O)CC[C@@]([C@:22]1=[O:21])(C)CCC[CH2-:23] 10=20;20,21=21,22;22,23=23
8893

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@@H]1C(=O)CC[C@@]2([C@@]1(C[CH2:21][CH2:20]C2)O)C.[OH-:10]>>C[C@@H]1C(=O)CC[C@@]([C@@]1(C[CH2-:21])O)(C)C[CH2:20][OH:10] 10=20;20,21=21
8893

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1CC(=O)[C@H]([C@@]2([C@@]1(CCCC2)C)O)C.[OH-:10]>>[H:20][OH:10].C[C@@H]1C(=O)C[CH-:21][C@@]2([C@@]1(CCCC2)O)C 10=20;20,21=21
8893

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1CCC[C@]2([C@]1(CCC(=O)[C@H]2C)C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCC[CH-:21]2)O)C 10=20;20,21=21
8893

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@:11]1([CH2:10]CCC2)O)C)C.[OH-]>>[H:20][CH2:10]CCC[C@@]1(CC[C:22](=[C@:21]([C@+:11]1O)C)[O-:23])C.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8893

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CC[CH2:10][CH2:11]2)O)C)C.[OH-]>>[H:20][CH2:10]CC[C@@]1([C@@:21](=[C:22](CC[C@@]1(C)[CH2+:11])[O-:23])C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8893

---

[H:10017][C:10006]1([C:10001](=[O:10002])[C@@:10003]([C@:10009]2([C:10010]([C:10011]([C:10012]([C:10013]([C@@:10008]2([C:10007]1([H:10019])[H:10020])[C:10015]([H:10030])([H:10031])[H:10032])([H:10027])[H:10028])([H:10025])[H:10026])([H:10023])[H:10024])([H:10021])[H:10022])[O:10014][H:10029])([H:10004])[C:10016]([H:10033])([H:10034])[H:10035])[H:10018].[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10016\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)O)C.[OH-:10]>>[H:20][OH:10].C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCCC2)O)C.C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCCC2)O)C)C.[CH3:11][C@@H:10]1C(=O)CC[C@@]2([C@@]1(CCCC2)O)C.[OH-]>>[H][C@@:10]1(C(=O)CC[C@@]2([C@@]1(CCCC2)O)C)[H:20].[CH3+:11].C[C@@:21]1=[C:22](CC[C@@]2([C@@]1(CCCC2)O)C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8895

---

[H:23]/[C:2](=[C:3](\[C:4]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20])/[O-:1])/[C:6]([H:24])([H:25])[C@:9]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[C:16]([H:34])([H:35])[H:36].[H:7][O:8][H:17]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '24\tsigma\t6\t2; 9\tsigma\t14\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CC/[C:11](=[CH:10]/C[C@@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@@]1(CCCCC1=O)C)[C:11](=[O:12])CC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21](/[CH:10]=[C:11](/CC)\[O-:12])[C@@:22]1(CCCC[C:23]1=O)C.O>>[H:20][CH:10]([CH:21]=[C@@:22](C)CCCC[C-:23]=O)[C:11](=[O:12])CC.O 10,11=10,20;12=11;20,21=21,22;22,23=23
8896

---

[H:23]/[C:2](=[C:3](\[C:4]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20])/[O-:1])/[C:6]([H:24])([H:25])[C@:9]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[C:16]([H:34])([H:35])[H:36].[H:7][O:8][H:17]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '30\tsigma\t12\t2; 11\tsigma\t10\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CC/[C:11](=[CH:10]/C[C@@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@@]1(CCCCC1=O)C)[C:11](=[O:12])CC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@@](C(=O)C1)(C)C/[CH:10]=[C:11](/CC)\[O-:12].O>>[H:20][CH:10](C[C@](C)([CH2-:23])C(=O)C[CH:21]=[CH2:22])[C:11](=[O:12])CC.O 10,11=10,20;12=11;20,21=21,22;22,23=23
8896

---

[H:23]/[C:2](=[C:3](\[C:4]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20])/[O-:1])/[C:6]([H:24])([H:25])[C@:9]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[C:16]([H:34])([H:35])[H:36].[H:7][O:8][H:17]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('16\tsigma\t9\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CC/[C:11](=[CH:10]/C[C@@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@@]1(CCCCC1=O)C)[C:11](=[O:12])CC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CC/C(=C/C[C@@:11]1(CCCCC1=O)[CH3:10])/[O-]>>[H:20][CH3:10].CC/C(=C/C[C@@+:11]1CCCCC1=O)/[O-].[OH-:21] 10,11=10,20;20,21=21
8896

---

[H:10023]/[C:10002](=[C:10003](\[C:10004]([H:10021])([H:10022])[C:10005]([H:10018])([H:10019])[H:10020])/[O-:10001])/[C:10006]([H:10024])([H:10025])[C@:10009]1([C:10014](=[O:10015])[C:10013]([C:10012]([C:10011]([C:10010]1([H:10026])[H:10027])([H:10028])[H:10029])([H:10030])[H:10031])([H:10032])[H:10033])[C:10016]([H:10034])([H:10035])[H:10036].[H:23]/[C:2](=[C:3](\[C:4]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20])/[O-:1])/[C:6]([H:24])([H:25])[C@:9]1([C:14](=[O:15])[C:13]([C:12]([C:11]([C:10]1([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])([H:32])[H:33])[C:16]([H:34])([H:35])[H:36].[H:7][O:8][H:17]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10023\tsigma\t10002\t2; 10003\tsigma\t10004\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CC/C(=C/C[C@@]1(CCCCC1=O)C)/[O-].CC/[C:11](=[CH:10]/C[C@@]1(CCCCC1=O)C)/[O-:12]>>[H:20][CH:10](C[C@@]1(CCCCC1=O)C)[C:11](=[O:12])CC.CC/C(=C/C[C@@]1(CCCCC1=O)C)/[O-].[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=[C:22](\[CH2:23]C)/[O-])/C[C@@]1(CCCCC1=O)C.CC/[C:11](=[CH:10]/C[C@@]1(CCCCC1=O)C)/[O-:12].O>>[H:20][CH:10](C[C@@]1(CCCCC1=O)C)[C:11](=[O:12])CC.C[CH2-:23].C[C@]1(CCCCC1=O)C[C:21]#[C:22][O-].O 10,11=10,20;12=11;20,21=21,22;22,23=23
8897

---

[H:31][C:13]1([C:14](=[O:15])[C@:9]([C:10]([C:11]([C:12]1([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([C:16]([H:33])([H:34])[H:35])[C:8]([H:23])([H:24])[C:7]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6]([H:18])([H:19])[H:20])[H:32].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@@]1(CCCCC1=O)C.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22](CC[C@@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CCC(=O)CC[C@@]1(C[CH2:21][CH2:20]CC1=O)C.[OH-:10]>>CCC(=O)CC[C@](C)(C[CH2-:21])C(=O)C[CH2:20][OH:10] 10=20;20,21=21
8899

---

[H:31][C:13]1([C:14](=[O:15])[C@:9]([C:10]([C:11]([C:12]1([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([C:16]([H:33])([H:34])[H:35])[C:8]([H:23])([H:24])[C:7]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6]([H:18])([H:19])[H:20])[H:32].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@@]1(CCCCC1=O)C.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22](CC[C@@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]CC(=O)CC[C@@]1(CCCCC1=O)C.[OH-:10]>>[H:20][OH:10].C[C@]1(CCCCC1=O)CCC(=O)C[CH2-:21] 10=20;20,21=21
8899

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C/[CH:10]=[C:11](/C[CH2:21][C@@:20]1(CCCCC1=O)C)\[O-:12]>>C[CH:10]([C:11](=[O:12])C[CH2-:21])[C@:20]1(CCCCC1=O)C 10,11=10,20;12=11;20,21=21
8902

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '11\tsigma\t25\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20]1CCC(=O)[C@](C1)(C)CC/[C:11](=[CH:10]/C)/[O-:12]>>[H-:21].C[CH:10]1[CH:20]2CCC(=O)[C@@](C2)(CC[C:11]1=[O:12])C 10,11=10,20;12=11;20,21=21
8902

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '27\tsigma\t12\t2; 11\tsigma\t25\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CC(=O)[C@](C[CH:22]1[H:23])(C)CC/[C:11](=[CH:10]/C)/[O-:12]>>[H-:23].[H:20][CH:10](C)[C:11](=[O:12])CC[C@@]1(C[CH:22]=[CH:21]CC1=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
8902

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C/[CH:10]=[C:11](/CC[C@@]1(CC[CH2:20][CH2:21]C1=O)C)\[O-:12]>>C[CH:10]1[CH2:20]CC[C@](CC[C:11]1=[O:12])(C)C(=O)[CH2-:21] 10,11=10,20;12=11;20,21=21
8902

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '13\tsigma\t1\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C/[CH:10]=[C:11](/CC[C@@]1(CCC[CH2:20][C:21]1=O)C)\[O-:12]>>C[CH:10]1[CH2:20]CCC[C@](CC[C:11]1=[O:12])(C)[C-:21]=O 10,11=10,20;12=11;20,21=21
8902

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '27\tsigma\t12\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21]1CC[C@@](C(=O)C1)(C)CC/[C:11](=[CH:10]/C)/[O-:12]>>[H:20][CH:10](C)[C:11](=[O:12])CC[C@@]1(CC[CH-:21]CC1=O)C 10,11=10,20;12=11;20,21=21
8902

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t6\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O C/C=C(/CC[C@@:11]1([CH2:10]CCC[C:20]1=[O:21])C)\[O-]>>C/C=C(/CC[C@@+:11](C)[C:20]1(CCC[CH2:10]1)[O-:21])\[O-] 10,11=10,20;20,21=21
8902

---

[H:18]/[C:7](=[C:8](\[C:4]([H:19])([H:20])[C:5]([H:21])([H:22])[C@:6]1([C:1](=[O:2])[C:13]([C:12]([C:11]([C:10]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[C:14]([H:31])([H:32])[H:33])/[O-:9])/[C:3]([H:15])([H:16])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t23\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C/[CH:10]=[C:11](/CC[C@@]1(CCCC[C:20]1=[O:21])C)\[O-:12]>>C[CH:10]1[C:11](=[O:12])CC[C@]2([C:20]1(CCCC2)[O-:21])C 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]1CCC[C:20](=[O:21])[C@]1(C)CC/C(=C/C)/[O-]>>[H+:11].C/C=C(/CC[C@@]1([CH:10]2[C:20]1(CCC2)[O-:21])C)\[O-] 10,11=10,20;20,21=21
8902

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tpi\t5\t2; 3\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C C[C@H:22]1[C:21](=[O:20])CC[C@]2([C@:23]1(CCCC2)[O-:10])C.O>>C[C@@H:22]=[C:21]1CC[C@@]2(CCCC[C@-:23]2[O:10][O:20]1)C.O 10=20;20,21=21,22;22,23=23
8905

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H]1C(=O)[CH2:21][CH2:20][C@]2([C@]1(CCCC2)[O-:10])C.O>>C[C@@H](C(=O)[CH2-:21])[C@]12CCCC[C@]1([CH2:20][O:10]2)C.O 10=20;20,21=21
8905

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H]1C(=O)CC[C@:20]2([C@]1(CCCC2)[O-:10])[CH3:21].O>>[CH3-:21].C[C@H]1C(=O)CC[C@@:20]23[C@@]1([O:10]2)CCCC3.O 10=20;20,21=21
8905

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t13\t2; 12\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@@]2([C@@:22]1([C@H:23](C(=O)CC2)C)[O-:10])C.O>>[H:20][O:10][C@@:22]1=[CH:21]CCC[C@@]1(C)CCC(=O)[C@H-:23]C.O 10=20;20,21=21,22;22,23=23
8905

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tpi\t5\t2; 9\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH:21].C[C@H]1[C:11](=[O:10])[CH2:12][CH2:13][C@]2([C@]1(CCCC2)[O-])C>>[H:20][O:10][C:11](=[CH2:12])[C@H](C)[C@@]1(CCCC[C@@]1(C)[CH2+:13])[O-].[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
8905

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)C[CH2:10][C@:11]2([C@]1(CCCC2)[O-])C>>[H:20][CH2:10]CC(=O)[C@H](C)[C@@]1(CCCC[C@+:11]1C)[O-].[OH-:21] 10,11=10,20;20,21=21
8905

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tsigma\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@]2([C@]1(C[CH2:10][CH2:11]C2)[O-])C>>[H:20][CH2:10]C[C@]1([C@H](C(=O)CC[C@]1(C)C[CH2+:11])C)[O-].[OH-:21] 10,11=10,20;20,21=21
8905

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('15\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@]2([C@]1(C[CH2:11][CH2:10]C2)[O-])C>>[H:20][CH2:10]C[C@]1(CCC(=O)[C@@H]([C@@]1(C[CH2+:11])[O-])C)C.[OH-:21] 10,11=10,20;20,21=21
8905

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('28\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CC[C@]2(CCC(=O)[C@@H]([C@@]2(C1)[O-])C)C.[H:20][OH:21]>>[H:10][H:20].C[C@H]1C(=O)CC[C@]2([C@]1(C[CH+:11]CC2)[O-])C.[OH-:21] 10,11=10,20;20,21=21
8905

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:10006][O:10007][H:10018].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10006\tsigma\t10007\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C.O>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.O.[OH-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH:11].[H:20][OH:21].C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-])C>>[H:10][H:20].C[C@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-])C.[OH-:21].[OH+:11] 10,11=10,20;20,21=21
8907

---

[H:17][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@H]1C(=O)C[CH2:21][C@:20]2([C@]1(CCCC2)O)C.[OH-:10]>>C[C@@H](C(=O)C[CH2-:21])[C@@]1(CCCC[C@:20]1(C)[OH:10])O 10=20;20,21=21
8908

---

[H:17][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t25\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1CC[C@]2([C@H](C(=O)CC[C@@]2(C1)C)C)O.[OH-:10]>>[H-:21].C[C@H]1C(=O)CC[C@]2([C@]1(CC[CH:20](C2)[OH:10])O)C 10=20;20,21=21
8908

---

[H:17][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t27\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1CCC[C@@]2([C@@]1(CCC(=O)[C@@H]2C)C)O.[OH-:10]>>[H-:21].C[C@H]1C(=O)CC[C@]2([C@]1(CCC[CH:20]2[OH:10])O)C 10=20;20,21=21
8908

---

[H:17][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])[CH2:10][CH2:11][C@]2([C@]1(CCCC2)O)C)C.[OH-]>>[H:20][CH2:10][C:22](=[C@:21](C)[C@@]1(CCCC[C@@]1(C)[CH2+:11])O)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8908

---

[H:17][C:6]1([C:1](=[O:2])[C@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@:11]1(CCCC2)[OH:10])C)C.[OH-]>>[H:20][OH:10].C[C@:21]1=[C:22](CC[C@]2([C@+:11]1CCCC2)C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8908

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '24\tsigma\t10\t2; 9\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C:23](=O)[C@H]([C@]2([C@]1(CCCC2)C)[O-:10])C.O>>[H:20][O:10][C@]1(CCCC[C@@]1(C)[CH:21]=[CH2:22])[C@H](C)[C-:23]=O.O 10=20;20,21=21,22;22,23=23
8911

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1C[C@@]2(CCCC[C@]2([C@@H](C1=O)C)[O-:10])C.O>>[H-:21].C[C@@H]1C(=O)[CH:20]2C[C@]3([C@@]1([O:10]2)CCCC3)C.O 10=20;20,21=21
8911

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@H]1C(=O)CC[C@:20]2([C@]1(CCCC2)[O-:10])[CH3:21].O>>[CH3-:21].C[C@@H]1C(=O)CC[C@@:20]23[C@@]1([O:10]2)CCCC3.O 10=20;20,21=21
8911

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@H]1C(=O)CC[C@]2([C@]1(CC[CH2:21][CH2:20]2)[O-:10])C.O>>C[C@@H]1C(=O)CC[C@]2([C@@]1([O:10][CH2:20]2)CC[CH2-:21])C.O 10=20;20,21=21
8911

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC[C@]2(CCC(=O)[C@H]([C@@]2(C1)[O-:10])C)C.O>>[H:20][O:10][C@@]12C[CH-:21]CC[C@]1(CCC(=O)[C@H]2C)C.O 10=20;20,21=21
8911

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@:10]1([CH2:11]CCC2)[O-])C>>[H:20][C@@:10]1([C@@H](C(=O)CC[C@]1(C)CCC[CH2+:11])C)[O-].[OH-:21] 10,11=10,20;20,21=21
8911

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][C@:20]1(C(=O)CC[C@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H-:21].C[C@@]12CCCC[C@]1([C@:20](C(=O)CC2)(C)[OH:10])O 10=20;20,21=21
8914

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t12\t2; 11\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@]2([C@@H](C(=O)CC[C@@]2(C1)C)C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]1C(=O)CC[C@]([C@]1([CH2-:23])O)(C)C[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
8914

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C C[C@@H]1C(=O)CC[C@]2([C@:21]1(CCCC2)[OH:20])C.[OH-:10]>>C[C@H]1[C@@-:21]2CCCC[C@]2(CCC1=O)C.[OH:20][OH:10] 10=20;20,21=21
8914

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@:10]1([CH2:11]CCC2)O)C)C.[OH-]>>[H:20][C@@:10]1([C@@:21](=[C:22](CC[C@]1(C)CCC[CH2+:11])[O-:23])C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8914

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CC[CH2:10][CH2:11]2)O)C)C.[OH-]>>[H:20][CH2:10]CC[C@]1([C@@:21](=[C:22](CC[C@]1(C)[CH2+:11])[O-:23])C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8914

---

[H:10017][C:10006]1([C:10001](=[O:10002])[C@@:10003]([C@@:10009]2([C:10010]([C:10011]([C:10012]([C:10013]([C@:10008]2([C:10007]1([H:10019])[H:10020])[C:10015]([H:10030])([H:10031])[H:10032])([H:10027])[H:10028])([H:10025])[H:10026])([H:10023])[H:10024])([H:10021])[H:10022])[O:10014][H:10029])([H:10004])[C:10016]([H:10033])([H:10034])[H:10035])[H:10018].[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.C[C@@H]1C(=O)CC[C@]2([C@]1(CCCC2)O)C.[OH-:10]>>[H:20][OH:10].C[C@@H]1C(=O)CC[C@]2([C@]1(CCCC2)O)C.C[C@@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][C@:12]1([C:11](=[O:10])CC[C@]2([C@]1(CCCC2)O)C)C.[H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCCC2)O)C)C.[OH-]>>[H+:13].[H:20][O:10][C:11]1=[C@:12]([C@@]2(CCCC[C@]2(CC1)C)O)C.C[C@@:21]1=[C:22](CC[C@]2([C@]1(CCCC2)O)C)[O-:23].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
8916

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20]1(C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C)C.O>>[H-:21].C[C@@]12CCCC[C@]13[C@@:20]([O:10]3)(C(=O)CC2)C.O 10=20;20,21=21
8917

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tsigma\t2\t2; 3\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]1[C:23](=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C.O>>[H:20][O:10][C@@]1(CCCC[C@@]1(C)CC[C-:23]=O)[C@@H:22]=[CH2:21].O 10=20;20,21=21,22;22,23=23
8917

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '24\tsigma\t10\t2; 11\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@@H]([C@@]2([C@:22]1([CH2:23]CCC2)C)[O-:10])C.O>>[H:20][O:10][C@]1([C@H](C(=O)C[CH:21]=[C@@:22]1C)C)CCC[CH2-:23].O 10=20;20,21=21,22;22,23=23
8917

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '34\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@]12CCCC[C@@]1([C@H](C(=O)CC2)C)[O-:10].O>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@@H]2C)[CH2-:21].O 10=20;20,21=21
8917

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].[CH3:10][C@H:11]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-])C>>[H:20][CH3:10].C[C@@]12CCCC[C@@]1([C@@H+:11]C(=O)CC2)[O-].[OH-:21] 10,11=10,20;20,21=21
8917

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tsigma\t16\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@:10]2([C@@]1(CCC[CH2:11]2)[O-])C>>[H:20][C@@:10]1(CCC(=O)[C@@H]([C@]1(CCC[CH2+:11])[O-])C)C.[OH-:21] 10,11=10,20;20,21=21
8917

---

[H:22][C:9]1([C:5](=[O:8])[C@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@H]1C(=O)CC[C@:11]2([C@@]1(CCCC2)[O-])[CH3:10]>>[H:20][CH3:10].C[C@H]1C(=O)CC[C@+:11]2[C@@]1(CCCC2)[O-].[OH-:21] 10,11=10,20;20,21=21
8917

---

[H:17][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t13\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@:21]1=[C:22](CC[C@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@:23]2([C@@:22]1(CCC(=O)[C@@H]2C)C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]1[C@-:23](CCC[CH:21]=[C@:22](CCC1=O)C)O 10=20;20,21=21,22;22,23=23
8920

---

[H:17][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@:21]1=[C:22](CC[C@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@H]1C(=O)CC[C@:20]2([C@@]1(CCCC2)O)[CH3:21].[OH-:10]>>[CH3-:21].C[C@H]1C(=O)CC[C@@:20]2([C@@]1(CCCC2)O)[OH:10] 10=20;20,21=21
8920

---

[H:17][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@:21]1=[C:22](CC[C@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1CCC[C@@]2([C@]1([C@H](C(=O)CC2)C)O)C.[OH-:10]>>[H-:21].C[C@H]1C(=O)CC[C@]2([C@@]1([CH:20](CCC2)[OH:10])O)C 10=20;20,21=21
8920

---

[H:17][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t29\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@:21]1=[C:22](CC[C@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O:20][C@]12CCCC[C@]1(CCC(=O)[C@@H]2C)C.[OH-:10]>>[H-:21].C[C@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O:20][OH:10])C 10=20;20,21=21
8920

---

[H:17][C:6]1([C:1](=[O:2])[C@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@:21]1=[C:22](CC[C@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@:11]2([C@@:10]1(CCCC2)O)C)C.[OH-]>>[H:20][C@@:10]1(CCCC[C@+:11](CC[C:22](=[C@@:21]1C)[O-:23])C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8920

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21]1(C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C)C.O>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@-:21]2C)C.O 10=20;20,21=21
8923

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t9\t2; 5\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1C[C@@]2(CCCC[C@@]2([C@@H:23]([C:22]1=O)C)[O-:10])C.O>>[H:20][O:10][C@@]1(CCCC[C@@]1(C)C[CH:21]=[C:22]=O)[C@@H-:23]C.O 10=20;20,21=21,22;22,23=23
8923

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '32\tsigma\t16\t2; 11\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@]2([C@@:22]1(CCC(=O)[C@H]2C)[CH3:23])[O-:10].O>>[H:20][O:10][C@]12CCC[CH:21]=[C@@:22]1CCC(=O)[C@H]2C.[CH3-:23].O 10=20;20,21=21,22;22,23=23
8923

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t13\t2; 14\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[C@@]2([C@]1([C@@H](C(=O)CC2)C)[O-:10])C.O>>[H:20][O:10][C@]1([C@@H](C(=O)CC[C@]1(C)C[CH2-:23])C)[CH:21]=[CH2:22].O 10=20;20,21=21,22;22,23=23
8923

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '30\tsigma\t15\t2; 16\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@@]2([C@@H](C(=O)CC[C@@:23]2([CH2:22]1)C)C)[O-:10].O>>[H:20][O:10][C@]1([C@@H](C(=O)CC[C@@-:23]1C)C)CC[CH:21]=[CH2:22].O 10=20;20,21=21,22;22,23=23
8923

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '17\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@H]1C(=O)CC[C@:21]2([C@@]1(CCCC2)[O-:10])[CH3:20].O>>C[C@@H]1C(=O)CC[C@-:21]2[C@@]1(CCCC2)[O:10][CH3:20].O 10=20;20,21=21
8923

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '30\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC[C@@]2([C@@H](C(=O)CC[C@@]2(C1)C)C)[O-:10].O>>[H:20][O:10][C@]12CC[CH-:21]C[C@]1(CCC(=O)[C@H]2C)C.O 10=20;20,21=21
8923

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].[CH3:11][C@@H:10]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-])C>>[H][C@@:10]1(C(=O)CC[C@]2([C@@]1(CCCC2)[O-])C)[H:20].[CH3+:11].[OH-:21] 10,11=10,20;20,21=21
8923

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@H:11]1[C:10](=O)CC[C@]2([C@@]1(CCCC2)[O-])C>>[H:20][C:10](=O)CC[C@@]1(CCCC[C@@]1([C@@H+:11]C)[O-])C.[OH-:21] 10,11=10,20;20,21=21
8923

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tpi\t5\t2; 9\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH:21].C[C@@H]1[C:11](=[O:10])[CH2:12][CH2:13][C@]2([C@@]1(CCCC2)[O-])C>>[H:20][O:10][C:11](=[CH2:12])[C@@H](C)[C@]1(CCCC[C@@]1(C)[CH2+:13])[O-].[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
8923

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t1\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@@:10]1(CCCC2)[O-:11])C>>[H:20][C@:10]12CCCC[C@]1(CCC(=O)[C@H]2C)C.[OH-:21].[O:11] 10,11=10,20;20,21=21
8923

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@@]1([CH2:11][CH2:10]CC2)[O-])C>>[H:20][CH2:10]CC[C@]1(CCC(=O)[C@H]([C@]1([CH2+:11])[O-])C)C.[OH-:21] 10,11=10,20;20,21=21
8923

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('34\tsigma\t17\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@@]12CCCC[C@@]1([C@@H](C(=O)CC2)C)[O-].[H:20][OH:21]>>[H:10][H:20].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-])[CH2+:11].[OH-:21] 10,11=10,20;20,21=21
8923

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:10006][O:10007][H:10018].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10006\tsigma\t10007\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C.O>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.O.[OH-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH:11].[H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-])C>>[H:10][H:20].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-])C.[OH-:21].[OH+:11] 10,11=10,20;20,21=21
8925

---

[H:22][C:9]1([C:5](=[O:8])[C@@:3]([C@:12]2([C:13]([C:14]([C:15]([C:16]([C@:11]2([C:10]1([H:24])[H:25])[C:17]([H:34])([H:35])[H:36])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:1])([H:4])[C:2]([H:19])([H:20])[H:21])[H:23].[H:10006][O:10007][H:10018].[H:6][O:7][H:18]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-:10])C.O>>[H:20][O:10][C@]12CCCC[C@]1(CCC(=O)[C@H]2C)C.O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-])C.[OH2:10]>>[H:20][OH2+:10].C[C@@H]1C(=O)CC[C@]2([C@@]1(CCCC2)[O-])C.[OH-:21] 10=20;20,21=21
8925

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[C@@]2([C@]1([C@@H](C(=O)CC2)C)O)C.[OH-:10]>>[H:20][OH:10].C[C@@H]1C(=O)CC[C@]([C@@]1([CH:21]=[CH2:22])O)(C)C[CH2-:23] 10=20;20,21=21,22;22,23=23
8926

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1CC[C@]2(CCC(=O)[C@H]([C@]2(C1)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@H]1C(=O)CC[C@]2([C@@]1(C[CH-:21]CC2)O)C 10=20;20,21=21
8926

---

[H:17][C:6]1([C:1](=[O:2])[C@@:3]([C@:9]2([C:10]([C:11]([C:12]([C:13]([C@:8]2([C:7]1([H:19])[H:20])[C:15]([H:30])([H:31])[H:32])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:14][H:29])([H:4])[C:16]([H:33])([H:34])[H:35])[H:18].[H:36][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCCC2)O)C)C.[OH-:10]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@]2([C@@]1(CCCC2)O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@:11]1(CCCC2)[OH:10])C)C.[OH-]>>[H:20][OH:10].C[C@@:21]1=[C:22](CC[C@]2([C@@+:11]1CCCC2)C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8926

---

[H:13][C:8]([H:14])([H:15])[C:6](=[O:7])[C:3]([H:4])([H:12])[C:1](=[O:2])[O:9][C:10]([H:16])([H:17])[C:11]([H:18])([H:19])[H:20].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[OH-:10]>>[H:20][OH:10].CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O CC[O:21][C:20](=O)CC(=O)C.[OH-:10]>>CC[O-:21].CC(=O)C[C:20](=O)[OH:10] 10=20;20,21=21
8929

---

[H:13][C:8]([H:14])([H:15])[C:6](=[O:7])[C:3]([H:4])([H:12])[C:1](=[O:2])[O:9][C:10]([H:16])([H:17])[C:11]([H:18])([H:19])[H:20].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2; 8\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[OH-:10]>>[H:20][OH:10].CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH2:12][C:11](=[O:10])[CH:21]([H:20])[C:22](=[O:23])OCC.[OH-]>>[H+:13].[H:20][O:10][C:11](=[CH2:12])[CH:21]=[C:22]([O-:23])OCC.[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
8929

---

[H:13][C:8]([H:14])([H:15])[C:6](=[O:7])[C:3]([H:4])([H:12])[C:1](=[O:2])[O:9][C:10]([H:16])([H:17])[C:11]([H:18])([H:19])[H:20].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[OH-:10]>>[H:20][OH:10].CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])[O:11][CH2:10]C.[OH-]>>[H:20][CH2:10]C.CC(=O)[CH:21]=[C:22]([O-:23])[O+:11].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8929

---

[H:13][C:8]([H:14])([H:15])[C:6](=[O:7])[C:3]([H:4])([H:12])[C:1](=[O:2])[O:9][C:10]([H:16])([H:17])[C:11]([H:18])([H:19])[H:20].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[OH-:10]>>[H:20][OH:10].CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C)O[C:22](=[O:23])[CH:21]([H:20])C(=O)C.[OH-]>>[H:20][H:10].C[CH+:11]O[C:22](=[CH:21]C(=O)C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8929

---

[H:10013][C:10008]([H:10014])([H:10015])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10012])[C:10001](=[O:10002])[O:10009][C:10010]([H:10016])([H:10017])[C:10011]([H:10018])([H:10019])[H:10020].[H:13][C:8]([H:14])([H:15])[C:6](=[O:7])[C:3]([H:4])([H:12])[C:1](=[O:2])[O:9][C:10]([H:16])([H:17])[C:11]([H:18])([H:19])[H:20].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CCOC(=O)CC(=O)C.[OH-:10]>>[H:20][OH:10].CCOC(=O)CC(=O)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12]([C:11](=[O:10])C)C(=O)OCC.[H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[OH-]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C(=O)OCC)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
8931

---

[H:10013][C:10008]([H:10014])([H:10015])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10012])[C:10001](=[O:10002])[O:10009][C:10010]([H:10016])([H:10017])[C:10011]([H:10018])([H:10019])[H:10020].[H:13][C:8]([H:14])([H:15])[C:6](=[O:7])[C:3]([H:4])([H:12])[C:1](=[O:2])[O:9][C:10]([H:16])([H:17])[C:11]([H:18])([H:19])[H:20].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CCOC(=O)CC(=O)C.[OH-:10]>>[H:20][OH:10].CCOC(=O)CC(=O)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12](C(=O)C)[C:11](=[O:10])OCC.[H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[OH-]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C(=O)C)OCC.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
8931

---

[H:18][C:11]([H:19])([H:20])[C:1](=[O:2])[C:3]([H:4])([H:12])[C:6](=[O:7])[O:8][C:9]([H:13])([H:14])[C:10]([H:15])([H:16])[H:17].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.[OH-:10]>>[H:20][OH:10].CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11][C:22](=[O:23])[CH:21]([H:20])C(=O)OCC.[OH-]>>[H:10][H:20].CCOC(=O)[CH:21]=[C:22]([CH2+:11])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8932

---

[H:13][C:8]([H:14])([H:15])[C:6](=[O:7])[C:3]([H:4])([H:12])[C:1](=[O:2])[O:9][C:10]([H:16])([H:17])[C:11]([H:18])([H:19])[H:20].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[OH-:10]>>[H:20][OH:10].CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH2:10]C(=O)[CH:21]([H:20])[C:22](=[O:23])OCC.[OH-]>>[H+:11].[H:20][CH2:10]C(=O)[CH:21]=[C:22]([O-:23])OCC.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8934

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](/[O-:9])\[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19])/[C:11](=[O:12])[C:13]([H:23])([H:24])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '11\tpi\t12\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCO[C:11](=[O:12])[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])C(=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=O CCO/[C:11](=[CH:10]/[C:20](=[O:21])C)/[O-:12].C1CC=CC(=O)C1>>CCO[C:11](=[O:12])[CH:10]=[C:20](C)[O-:21].C1CC=CC(=O)C1 10,11=10,20;12=11;20,21=21
8939

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](/[O-:9])\[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19])/[C:11](=[O:12])[C:13]([H:23])([H:24])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t30\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCO[C:11](=[O:12])[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])C(=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-H [H:21][C:20]1=CC(=O)CCC1.CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12]>>[H-:21].CCO[C:11](=[O:12])[CH:10]([C:20]1=CC(=O)CCC1)C(=O)C 10,11=10,20;12=11;20,21=21
8939

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](/[O-:9])\[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19])/[C:11](=[O:12])[C:13]([H:23])([H:24])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('12\tpi\t11\t2; 7\tsigma\t22\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCO[C:11](=[O:12])[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])C(=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π_O=C > π^*_C=C > π^*_C=O [H:13]/[C:12](=C(/[O-])\OCC)/[C:11](=[O:10])C.C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>[H+:13].CCOC(=[C:12]=[C:11](C)[O:10][CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[O-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
8939

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](/[O-:9])\[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19])/[C:11](=[O:12])[C:13]([H:23])([H:24])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t14\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCO[C:11](=[O:12])[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])C(=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=O CCO/C(=C/C(=O)C)/[O-].[CH2:11]1C[CH:20]=[CH:21][C:22](=[O:23])[CH2:10]1>>CCO/C(=C/C(=O)C)/[O-].[CH2+:11]C[CH:20]1[CH2:10][C:22](=[CH:21]1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
8939

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](/[O-:9])\[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19])/[C:11](=[O:12])[C:13]([H:23])([H:24])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('23\tsigma\t13\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCO[C:11](=[O:12])[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])C(=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_H-C > π^*_C=C > π^*_C=O [H:10][CH2:11]C(=O)/C=C(\[O-])/OCC.C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>[H:10][CH:20]1CCC[C:22](=[CH:21]1)[O-:23].CCO/C(=C/C(=O)[CH2+:11])/[O-] 10,11=10,20;20,21=21,22;22,23=23
8939

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:10022]/[C:10007](=[C:10008](/[O-:10009])\[O:10010][C:10006]([H:10020])([H:10021])[C:10005]([H:10017])([H:10018])[H:10019])/[C:10011](=[O:10012])[C:10013]([H:10023])([H:10024])[H:10025].[H:22]/[C:7](=[C:8](/[O-:9])\[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19])/[C:11](=[O:12])[C:13]([H:23])([H:24])[H:25]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10012\tpi\t10011\t2; 10007\tpi\t10008\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO/C(=C/C(=O)C)/[O-].CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCO/C(=C/C(=O)C)/[O-].CCO[C:11](=[O:12])[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])C(=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_O=C > π^*_C=C CCO/[C:23](=[CH:22]/[C:21](=[O:20])C)/[O-].CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].C1CC=CC(=O)C1>>CCO[C-:23]([CH:22]=[C:21](C)[O:20][CH:10](C(=O)C)[C:11](=[O:12])OCC)[O-].C1CC=CC(=O)C1 10,11=10,20;12=11;20,21=21,22;22,23=23
8940

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH3:20][CH2:21]OC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.O>>[CH3:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)O[CH2-:21].O 10,11=10,20;12=11;20,21=21
8942

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '12\tsigma\t11\t2; 18\tpi\t19\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])([C:22](=[O:23])C)C(=O)OCC.O>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@:21](=[C:22](C)[O-:23])C(=O)OCC.O 10,11=10,20;12=11;20,21=21,22;22,23=23
8942

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '20\tsigma\t34\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20]C(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)OCC.O>>[H-:21].CCOC(=O)[C@@H]1[C@H]2CCC[C:11](=[O:12])[CH:10]2[CH2:20]C1=O.O 10,11=10,20;12=11;20,21=21
8942

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('19\tpi\t18\t2; 20\tsigma\t34\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH2:12][C:11](=[O:10])[C@@H]([C@H]1CCCC(=C1)[O-])C(=O)OCC.[H:20][OH:21]>>[H+:13].[H:20][O:10][C:11](=[CH2:12])[C@@H]([C@H]1CCCC(=C1)[O-])C(=O)OCC.[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
8942

---

[H:10033][C:10002]1=[C:10003]([C:10017]([C:10016]([C:10015]([C@:10013]1([H:10014])[C@:10011]([H:10012])([C:10018](=[O:10019])[C:10020]([H:10034])([H:10035])[H:10036])[C:10009](=[O:10010])[O:10006][C:10005]([H:10025])([H:10026])[C:10004]([H:10022])([H:10023])[H:10024])([H:10027])[H:10028])([H:10029])[H:10030])([H:10031])[H:10032])[O-:10001].[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10003\tsigma\t10017\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@H]1CCCC(=C1)[O-])C(=O)C.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CCOC(=O)[C@H]([C@H]1CCCC(=C1)[O-])C(=O)C.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCOC(=O)[C@H]([C@H]1CC[CH2:21][C:20](=C1)[O-])C(=O)C.CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.O>>CCOC(=O)[C@H]([C@H]1CCC[C:11](=[O:12])[CH:10]1[C:20](=C[C@H](CC[CH2-:21])[C@H](C(=O)C)C(=O)OCC)[O-])C(=O)C.O 10,11=10,20;12=11;20,21=21
8943

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:10007][O:10008][H:10021].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('10008\tsigma\t10007\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.O>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.O.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_O-H > σ^*_H-O [H:11][OH:10].[H:20][OH:21].CCOC(=O)[C@H]([C@H]1CCCC(=C1)[O-])C(=O)C>>[H+:11].[H:20][OH:10].CCOC(=O)[C@H]([C@H]1CCCC(=C1)[O-])C(=O)C.[OH-:21] 10,11=10,20;20,21=21
8944

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O C[CH2:20][O:21]C(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.O>>C[CH2:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)[O-:21].O 10,11=10,20;12=11;20,21=21
8945

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '25\tsigma\t5\t2; 6\tsigma\t9\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_O-C [H:20][CH:21](C)[O:22][C:23](=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.O>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H]([C-:23]=O)C(=O)C.C[CH:21]=[O:22].O 10,11=10,20;12=11;20,21=21,22;22,23=23
8945

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '19\tpi\t18\t2; 11\tsigma\t13\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_C-C CCOC(=O)[C@@H:22]([C@H:23]1CCC[C:11](=[CH:10]1)[O-:12])[C:21](=[O:20])C.O>>CCOC(=O)[C@@H:22]=[C:21](C)[O:20][CH:10]1[C@@H-:23]CCC[C:11]1=[O:12].O 10,11=10,20;12=11;20,21=21,22;22,23=23
8945

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('10\tpi\t9\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
π_O=C > σ^*_H-O [H:20][OH:21].CCO[C:11](=[O:10])[C@@H]([C@H]1CCCC(=C1)[O-])C(=O)C>>[H:20][O:10][C+:11]([C@@H]([C@H]1CCCC(=C1)[O-])C(=O)C)OCC.[OH-:21] 10,11=10,20;20,21=21
8945

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('19\tpi\t18\t2; 11\tsigma\t13\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H:12]([C@H:13]1CCCC(=C1)[O-])[C:11](=[O:10])C>>[H:20][O:10][C:11](=[C@H:12]C(=O)OCC)C.C1C[C@H+:13]C=C(C1)[O-].[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
8945

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('18\tsigma\t20\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@H]1CCCC(=C1)[O-])[C:10](=O)[CH3:11]>>[H:20][C:10](=O)[C@H]([C@H]1CCCC(=C1)[O-])C(=O)OCC.[CH3+:11].[OH-:21] 10,11=10,20;20,21=21
8945

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('19\tpi\t18\t2; 20\tsigma\t34\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH2:12][C:11](=[O:10])[C@H]([C@H]1CCCC(=C1)[O-])C(=O)OCC.[H:20][OH:21]>>[H+:13].[H:20][O:10][C:11](=[CH2:12])[C@H]([C@H]1CCCC(=C1)[O-])C(=O)OCC.[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
8945

---

[H:10033][C:10002]1=[C:10003]([C:10017]([C:10016]([C:10015]([C@:10013]1([H:10014])[C@@:10011]([H:10012])([C:10018](=[O:10019])[C:10020]([H:10034])([H:10035])[H:10036])[C:10009](=[O:10010])[O:10006][C:10005]([H:10025])([H:10026])[C:10004]([H:10022])([H:10023])[H:10024])([H:10027])[H:10028])([H:10029])[H:10030])([H:10031])[H:10032])[O-:10001].[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10003\tsigma\t10017\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@H]1CCCC(=C1)[O-])C(=O)C.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CCOC(=O)[C@@H]([C@H]1CCCC(=C1)[O-])C(=O)C.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCOC(=O)[C@@H]([C@H]1CC[CH2:21][C:20](=C1)[O-])C(=O)C.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.O>>CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[O:12])[CH:10]1[C:20](=C[C@H](CC[CH2-:21])[C@@H](C(=O)C)C(=O)OCC)[O-])C(=O)C.O 10,11=10,20;12=11;20,21=21
8946

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '22\tsigma\t4\t2; 5\tsigma\t6\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23]C(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.O>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)[O-:23].[CH2:22]=[CH2:21].O 10,11=10,20;12=11;20,21=21,22;22,23=23
8948

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('9\tsigma\t6\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-O > σ^*_H-O [H:20][OH:21].CC[O:11][C:10](=O)[C@H]([C@@H]1CCCC(=C1)[O-])C(=O)C>>[H:20][C:10](=O)[C@H]([C@@H]1CCCC(=C1)[O-])C(=O)C.CC[O+:11].[OH-:21] 10,11=10,20;20,21=21
8948

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('15\tsigma\t16\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@@H]1[CH2:10][CH2:11]CC(=C1)[O-])C(=O)C>>[H:20][CH2:10][C@H](C=C(C[CH2+:11])[O-])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;20,21=21
8948

---

[H:10033][C:10002]1=[C:10003]([C:10017]([C:10016]([C:10015]([C@@:10013]1([H:10014])[C@:10011]([H:10012])([C:10018](=[O:10019])[C:10020]([H:10034])([H:10035])[H:10036])[C:10009](=[O:10010])[O:10006][C:10005]([H:10025])([H:10026])[C:10004]([H:10022])([H:10023])[H:10024])([H:10027])[H:10028])([H:10029])[H:10030])([H:10031])[H:10032])[O-:10001].[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10031\tsigma\t10017\t2; 10003\tsigma\t10001\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@@H]1CCCC(=C1)[O-])C(=O)C.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CCOC(=O)[C@H]([C@@H]1CCCC(=C1)[O-])C(=O)C.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@H](C=[C:22]1[O-:23])[C@H](C(=O)C)C(=O)OCC.CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.O>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.CCOC(=O)[C@H]([C@@H]1CC[CH:21]=[C:22]=C1)C(=O)C.O.[O-2:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
8949

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_O-H [H:21][OH:20].CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H-:21].CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[O:12])[CH:10]1[OH:20])C(=O)C 10,11=10,20;12=11;20,21=21
8951

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '13\tsigma\t14\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][C@:20]1(CCC[C:11](=[CH:10]1)[O-:12])[C@@H](C(=O)C)C(=O)OCC.O>>[H-:21].CCOC(=O)[C@@H]([C@:20]1=[CH:10][C:11](=[O:12])CCC1)C(=O)C.O 10,11=10,20;12=11;20,21=21
8951

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '34\tsigma\t20\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH2:21]C(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)OCC.O>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)[CH2-:21])C(=O)OCC.O 10,11=10,20;12=11;20,21=21
8951

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C+:11]1[O-])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;20,21=21
8951

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('18\tsigma\t20\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@@H]1CCCC(=C1)[O-])[C:10](=O)[CH3:11]>>[H:20][C:10](=O)[C@H]([C@@H]1CCCC(=C1)[O-])C(=O)OCC.[CH3+:11].[OH-:21] 10,11=10,20;20,21=21
8951

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:10007][O:10008][H:10021].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('10008\tsigma\t10007\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.O>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.O.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_O-H > σ^*_H-O [H:11][OH:10].[H:20][OH:21].CCOC(=O)[C@@H]([C@@H]1CCCC(=C1)[O-])C(=O)C>>[H+:11].[H:20][OH:10].CCOC(=O)[C@@H]([C@@H]1CCCC(=C1)[O-])C(=O)C.[OH-:21] 10,11=10,20;20,21=21
8953

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](\[C:13]([H:23])([H:24])[H:25])/[O-:9])/[C:11](=[O:12])[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '28\tsigma\t15\t2; 4\tpi\t3\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > π^*_C=C [H:20][CH:21]1CCC(=O)[CH:23]=[CH:22]1.CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12]>>[H:20][CH:10]([C:11](=[O:12])C)C(=O)OCC.C1CC(=O)[CH-:23][CH:22]=[CH:21]1 10,11=10,20;12=11;20,21=21,22;22,23=23
8954

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](\[C:13]([H:23])([H:24])[H:25])/[O-:9])/[C:11](=[O:12])[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t30\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-H [H:21][C:20]1=CC(=O)CCC1.CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12]>>[H-:21].CCOC(=O)[CH:10]([C:20]1=CC(=O)CCC1)[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21
8954

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](\[C:13]([H:23])([H:24])[H:25])/[O-:9])/[C:11](=[O:12])[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('11\tpi\t12\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21,22;22,23=23
π_C=O > π^*_C=C > π^*_C=O CCO[C:10](=[O:11])/C=C(/C)\[O-].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCO[C:10](/C=C(/C)\[O-])([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[O+:11] 10,11=10,20;20,21=21,22;22,23=23
8954

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](\[C:13]([H:23])([H:24])[H:25])/[O-:9])/[C:11](=[O:12])[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('8\tpi\t7\t2; 11\tpi\t12\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21,22;22,23=23
π_C=O > π_C=C > π^*_C=C > π^*_C=O CCO[C:12](=[O:13])/[CH:11]=[C:10](/C)\[O-].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCO[C:12](=[CH:11][C:10](C)([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[O-])[O+:13] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
8954

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](\[C:13]([H:23])([H:24])[H:25])/[O-:9])/[C:11](=[O:12])[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t15\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=O CCOC(=O)/C=C(/C)\[O-].[CH2:10]1[CH2:11][CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)/C=C(/C)\[O-].[CH2+:11][CH:20]1[CH2:10]C[C:22](=[CH:21]1)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
8954

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](\[C:13]([H:23])([H:24])[H:25])/[O-:9])/[C:11](=[O:12])[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('23\tsigma\t13\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_H-C > π^*_C=C > π^*_C=O [H:10][CH2:11]/C(=C/C(=O)OCC)/[O-].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>[H:10][CH:20]1CCC[C:22](=[CH:21]1)[O-:23].CCOC(=O)/C=C(/[CH2+:11])\[O-] 10,11=10,20;20,21=21,22;22,23=23
8954

---

[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:10022]/[C:10007](=[C:10008](\[C:10013]([H:10023])([H:10024])[H:10025])/[O-:10009])/[C:10011](=[O:10012])[O:10010][C:10006]([H:10020])([H:10021])[C:10005]([H:10017])([H:10018])[H:10019].[H:22]/[C:7](=[C:8](\[C:13]([H:23])([H:24])[H:25])/[O-:9])/[C:11](=[O:12])[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10012\tpi\t10011\t2; 10007\tsigma\t10022\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCOC(=O)/C=C(/C)\[O-].CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)/C=C(/C)\[O-].CCOC(=O)[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_O=C > σ^*_C-H [H:23]/[C:22](=C(\C)/[O-])/[C:21](=[O:20])OCC.CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1CC=CC(=O)C1>>[H-:23].CCO[C:21](=[C:22]=C(C)[O-])[O:20][CH:10]([C:11](=[O:12])C)C(=O)OCC.C1CC=CC(=O)C1 10,11=10,20;12=11;20,21=21,22;22,23=23
8955

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '4\tsigma\t22\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20]COC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.O>>[H-:21].CC(=O)[C@H]1[C@H]2CCC[C:11](=[O:12])[CH:10]2[CH2:20]COC1=O.O 10,11=10,20;12=11;20,21=21
8957

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '13\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCOC(=O)[C@H:21]([C@H:20]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.O>>CCOC(=O)[C@H-:21]C(=O)C.C1C[C@H:20]=[CH:10][C:11](=[O:12])C1.O 10,11=10,20;12=11;20,21=21
8957

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '27\tsigma\t15\t2; 16\tsigma\t17\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C:11](=[CH:10][C@H]1[C@H](C(=O)C)C(=O)OCC)[O-:12].O>>[H:20][CH:10]([C@H]([CH:21]=[CH2:22])[C@H](C(=O)C)C(=O)OCC)[C:11](=[O:12])[CH2-:23].O 10,11=10,20;12=11;20,21=21,22;22,23=23
8957

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '12\tsigma\t11\t2; 18\tpi\t19\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])([C:22](=[O:23])C)C(=O)OCC.O>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@:21](=[C:22](C)[O-:23])C(=O)OCC.O 10,11=10,20;12=11;20,21=21,22;22,23=23
8957

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('6\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > σ^*_H-O [H:20][OH:21].CC[O:10]C(=O)[C@H]([C@H]1CCCC(=C1)[O-])C(=O)C>>[H:20][O+:10](CC)C(=O)[C@H]([C@H]1CCCC(=C1)[O-])C(=O)C.[OH-:21] 10=20;20,21=21
8957

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('9\tpi\t10\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
π_C=O > σ^*_H-O [H:20][OH:21].CCO[C:10](=[O:11])[C@H]([C@H]1CCCC(=C1)[O-])C(=O)C>>[H:20][C:10]([C@H]([C@H]1CCCC(=C1)[O-])C(=O)C)([O+:11])OCC.[OH-:21] 10,11=10,20;20,21=21
8957

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('19\tpi\t18\t2; 11\tsigma\t13\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H:12]([C@H:13]1CCCC(=C1)[O-])[C:11](=[O:10])C>>[H:20][O:10][C:11](=[C@@H:12]C(=O)OCC)C.C1C[C@H+:13]C=C(C1)[O-].[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
8957

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('10\tpi\t9\t2; 11\tsigma\t18\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH:21].CCO[C:11](=[O:10])[C@H:12]([C@H]1CCCC(=C1)[O-])[C:13](=O)C>>[H:20][O:10][C:11](=[C@H:12][C@H]1CCCC(=C1)[O-])OCC.C[C+:13]=O.[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
8957

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('13\tsigma\t15\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@H:10]1[CH2:11]CCC(=C1)[O-])C(=O)C>>[H][C@@:10]([H:20])(C=C(CC[CH2+:11])[O-])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;20,21=21
8957

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('14\tsigma\t13\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][C@@:11]1(CCCC(=C1)[O-])[C@H](C(=O)C)C(=O)OCC.[H:20][OH:21]>>[H:10][H:20].CCOC(=O)[C@H]([C@+:11]1CCCC(=C1)[O-])C(=O)C.[OH-:21] 10,11=10,20;20,21=21
8957

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][C@:21]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])(C(=O)C)C(=O)OCC.O>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@-:21](C(=O)C)C(=O)OCC.O 10,11=10,20;12=11;20,21=21
8960

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCOC(=O)[C@@H]([C@H]1[CH2:21][CH2:20]C[C:11](=[CH:10]1)[O-:12])C(=O)C.O>>CCOC(=O)[C@@H]([C@@H]([CH2-:21])[CH:10]1[CH2:20]C[C:11]1=[O:12])C(=O)C.O 10,11=10,20;12=11;20,21=21
8960

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '19\tpi\t18\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])[C:21](=[O:20])C.O>>CCOC(=O)[C@H]1[C@H]2CCC[C:11](=[O:12])[CH:10]2[O:20][C-:21]1C.O 10,11=10,20;12=11;20,21=21
8960

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('16\tsigma\t15\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@H]1[CH2:11][CH2:10]CC(=C1)[O-])C(=O)C>>[H:20][CH2:10]CC(=C[C@H]([CH2+:11])[C@@H](C(=O)C)C(=O)OCC)[O-].[OH-:21] 10,11=10,20;20,21=21
8960

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('3\tsigma\t1\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-O > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@H]1CCC[C:10](=C1)[O-:11])C(=O)C>>[H:20][C:10]1=C[C@H](CCC1)[C@@H](C(=O)C)C(=O)OCC.[OH-:21].[O:11] 10,11=10,20;20,21=21
8960

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('1\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@H]1CCCC(=C1)[O-:10])C(=O)C>>[H:20][O:10]C1=C[C@H](CCC1)[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10=20;20,21=21
8960

---

[H:10033][C:10002]1=[C:10003]([C:10017]([C:10016]([C:10015]([C@:10013]1([H:10014])[C@@:10011]([H:10012])([C:10018](=[O:10019])[C:10020]([H:10034])([H:10035])[H:10036])[C:10009](=[O:10010])[O:10006][C:10005]([H:10025])([H:10026])[C:10004]([H:10022])([H:10023])[H:10024])([H:10027])[H:10028])([H:10029])[H:10030])([H:10031])[H:10032])[O-:10001].[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10014\tsigma\t10013\t2; 10002\tsigma\t10033\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@H]1CCCC(=C1)[O-])C(=O)C.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CCOC(=O)[C@@H]([C@H]1CCCC(=C1)[O-])C(=O)C.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:23][C:22]1=C(CCC[C@:21]1([H:20])[C@@H](C(=O)C)C(=O)OCC)[O-].CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.O>>[H-:23].[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CCOC(=O)[C@@H]([C@@:21]1=[C:22]=C(CCC1)[O-])C(=O)C.O 10,11=10,20;12=11;20,21=21,22;22,23=23
8961

---

[H:10033][C:10002]1=[C:10003]([C:10017]([C:10016]([C:10015]([C@:10013]1([H:10014])[C@@:10011]([H:10012])([C:10018](=[O:10019])[C:10020]([H:10034])([H:10035])[H:10036])[C:10009](=[O:10010])[O:10006][C:10005]([H:10025])([H:10026])[C:10004]([H:10022])([H:10023])[H:10024])([H:10027])[H:10028])([H:10029])[H:10030])([H:10031])[H:10032])[O-:10001].[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10031\tsigma\t10017\t2; 10003\tpi\t10002\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@H]1CCCC(=C1)[O-])C(=O)C.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CCOC(=O)[C@@H]([C@H]1CCCC(=C1)[O-])C(=O)C.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=C [H:20][CH:21]1CC[C@@H]([CH:23]=[C:22]1[O-])[C@@H](C(=O)C)C(=O)OCC.CCOC(=O)[C@@H]([C@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.O>>[H:20][CH:10]1[C@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CCOC(=O)[C@@H]([C@H]1CC[CH:21]=[C:22]([CH-:23]1)[O-])C(=O)C.O 10,11=10,20;12=11;20,21=21,22;22,23=23
8961

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '5\tsigma\t25\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20](C)OC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.O>>[H-:21].C[CH:20]1[CH:10]2[C@@H](CCC[C:11]2=[O:12])[C@@H](C(=O)O1)C(=O)C.O 10,11=10,20;12=11;20,21=21
8963

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '19\tpi\t18\t2; 11\tsigma\t12\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_C-H [H:23][C@@:22]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])([C:21](=[O:20])C)C(=O)OCC.O>>[H-:23].CCOC(=O)[C@:22]1=[C:21]([O:20][CH:10]2[C@H]1CCC[C:11]2=[O:12])C.O 10,11=10,20;12=11;20,21=21,22;22,23=23
8963

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '11\tsigma\t18\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCOC(=O)[C@H:20]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])[C:21](=O)C.O>>CCOC(=O)[C@H:20]1[C@H]2[CH:10]1[C:11](=[O:12])CCC2.C[C-:21]=O.O 10,11=10,20;12=11;20,21=21
8963

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '17\tsigma\t31\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20]1CC[C@H]([CH:10]=[C:11]1[O-:12])[C@H](C(=O)C)C(=O)OCC.O>>[H-:21].CCOC(=O)[C@H]([C@@H]1CC[CH:20]2[CH:10]1[C:11]2=[O:12])C(=O)C.O 10,11=10,20;12=11;20,21=21
8963

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@@:13]1([H:14])[C@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '31\tsigma\t17\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21]1CC[C@H]([CH:10]=[C:11]1[O-:12])[C@H](C(=O)C)C(=O)OCC.O>>[H:20][CH:10]1[C@@H](CC[CH-:21][C:11]1=[O:12])[C@H](C(=O)C)C(=O)OCC.O 10,11=10,20;12=11;20,21=21
8963

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10\tpi\t9\t2; 11\tsigma\t18\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_C-C CCO[C:21](=[O:20])[C@@H:22]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])[C:23](=O)C.O>>CCO[C:21]1=[C@@H:22][C@@H]2CCC[C:11](=[O:12])[CH:10]2[O:20]1.C[C-:23]=O.O 10,11=10,20;12=11;20,21=21,22;22,23=23
8966

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('3\tpi\t2\t2; 13\tsigma\t11\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H:13]([C@@H:12]1CCC[C:10](=[CH:11]1)[O-])C(=O)C>>[H:20][C:10]1(CCC[C@@H:12]=[CH:11]1)[O-].CCOC(=O)[C@@H+:13]C(=O)C.[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
8966

---

[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tsigma\t13\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@@H:11]1CCCC(=[CH:10]1)[O-])C(=O)C>>[H:20][CH:10]=C(CCC[C@@H+:11][C@@H](C(=O)C)C(=O)OCC)[O-].[OH-:21] 10,11=10,20;20,21=21
8966

---

[H:10033][C:10002]1=[C:10003]([C:10017]([C:10016]([C:10015]([C@@:10013]1([H:10014])[C@@:10011]([H:10012])([C:10018](=[O:10019])[C:10020]([H:10034])([H:10035])[H:10036])[C:10009](=[O:10010])[O:10006][C:10005]([H:10025])([H:10026])[C:10004]([H:10022])([H:10023])[H:10024])([H:10027])[H:10028])([H:10029])[H:10030])([H:10031])[H:10032])[O-:10001].[H:33][C:2]1=[C:3]([C:17]([C:16]([C:15]([C@@:13]1([H:14])[C@@:11]([H:12])([C:18](=[O:19])[C:20]([H:34])([H:35])[H:36])[C:9](=[O:10])[O:6][C:5]([H:25])([H:26])[C:4]([H:22])([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])[O-:1].[H:7][O:8][H:21]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10014\tsigma\t10013\t2; 10002\tsigma\t10033\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCOC(=O)[C@@H]([C@@H]1CCCC(=C1)[O-])C(=O)C.CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C>>[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CCOC(=O)[C@@H]([C@@H]1CCCC(=C1)[O-])C(=O)C.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:23][C:22]1=C(CCC[C@@:21]1([H:20])[C@@H](C(=O)C)C(=O)OCC)[O-].CCOC(=O)[C@@H]([C@@H]1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.O>>[H-:23].[H:20][CH:10]1[C@@H](CCC[C:11]1=[O:12])[C@@H](C(=O)C)C(=O)OCC.CCOC(=O)[C@@H]([C@:21]1=[C:22]=C(CCC1)[O-])C(=O)C.O 10,11=10,20;12=11;20,21=21,22;22,23=23
8967

---

[H:17][C:10]([H:18])([H:19])[C:9]([H:15])([H:16])[O:8][C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:11][C:12]([H:20])([H:21])[C:13]([H:22])([H:23])[H:24].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)OCC)[C:22](=[O:23])OCC.[OH-:10]>>[H:20][OH:10].CCO[C:22](=[CH:21]C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]COC(=O)CC(=O)OCC.[OH-:10]>>[H-:21].CCOC(=O)CC(=O)OC[CH2:20][OH:10] 10=20;20,21=21
8969

---

[H:17][C:10]([H:18])([H:19])[C:9]([H:15])([H:16])[O:8][C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:11][C:12]([H:20])([H:21])[C:13]([H:22])([H:23])[H:24].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tpi\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)OCC)[C:22](=[O:23])OCC.[OH-:10]>>[H:20][OH:10].CCO[C:22](=[CH:21]C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
π_C=O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:10](=[O:11])OCC)[C:22](=[O:23])OCC.[OH-]>>[H:20][C:10]([CH:21]=[C:22]([O-:23])OCC)([O+:11])OCC.[OH-] 10,11=10,20;20,21=21,22;22,23=23
8969

---

[H:17][C:10]([H:18])([H:19])[C:9]([H:15])([H:16])[O:8][C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:11][C:12]([H:20])([H:21])[C:13]([H:22])([H:23])[H:24].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsp2\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)OCC)[C:22](=[O:23])OCC.[OH-:10]>>[H:20][OH:10].CCO[C:22](=[CH:21]C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=[O:10])OCC)[C:22](=[O:23])OCC.[OH-]>>[H:20][O+:10]=C([CH:21]=[C:22]([O-:23])OCC)OCC.[OH-] 10=20;20,21=21,22;22,23=23
8969

---

[H:36][C:4](=[C:3]([H:35])[C:1](=[O:2])[O:18][C:17]([H:33])([H:34])[C:16]([H:30])([H:31])[H:32])[H:37].[H:24]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:25])([H:26])[C:15]([H:27])([H:28])[H:29])/[C:11](=[O:12])[O:10][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '17\tsigma\t18\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO[C:22](=[O:23])[CH:21]=[CH2:20].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>CCO[C:22](=[CH:21][CH2:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-O C[CH2:20][O:21]C(=O)C=C.CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>C[CH2:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC.C=CC(=O)[O-:21] 10,11=10,20;12=11;20,21=21
8972

---

[H:36][C:4](=[C:3]([H:35])[C:1](=[O:2])[O:18][C:17]([H:33])([H:34])[C:16]([H:30])([H:31])[H:32])[H:37].[H:24]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:25])([H:26])[C:15]([H:27])([H:28])[H:29])/[C:11](=[O:12])[O:10][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '36\tsigma\t4\t2; 3\tsigma\t1\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO[C:22](=[O:23])[CH:21]=[CH2:20].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>CCO[C:22](=[CH:21][CH2:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[CH:22][C:23](=O)OCC.CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>[H:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC.CCO[C-:23]=O.[CH:21]#[CH:22] 10,11=10,20;12=11;20,21=21,22;22,23=23
8972

---

[H:36][C:4](=[C:3]([H:35])[C:1](=[O:2])[O:18][C:17]([H:33])([H:34])[C:16]([H:30])([H:31])[H:32])[H:37].[H:24]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:25])([H:26])[C:15]([H:27])([H:28])[H:29])/[C:11](=[O:12])[O:10][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t22\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO[C:22](=[O:23])[CH:21]=[CH2:20].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>CCO[C:22](=[CH:21][CH2:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π^*_C=C > π^*_C=O [H:11][CH:10](C)OC(=O)/C=C(\[O-])/OCC.CCO[C:22](=[O:23])[CH:21]=[CH2:20]>>[H+:11].CCO[C:22](=[CH:21][CH2:20][CH:10](C)OC(=O)/C=C(\[O-])/OCC)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
8972

---

[H:36][C:4](=[C:3]([H:35])[C:1](=[O:2])[O:18][C:17]([H:33])([H:34])[C:16]([H:30])([H:31])[H:32])[H:37].[H:24]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:25])([H:26])[C:15]([H:27])([H:28])[H:29])/[C:11](=[O:12])[O:10][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 13\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO[C:22](=[O:23])[CH:21]=[CH2:20].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>CCO[C:22](=[CH:21][CH2:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=C > π^*_C=O CCO[C:22](=[O:23])[CH:21]=[CH2:20].CC[O:12]/[C:11](=[CH:10]/C(=O)OCC)/[O-]>>CCO[C:22](=[CH:21][CH2:20][CH:10]([C:11](=[O+:12]CC)[O-])C(=O)OCC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
8972

---

[H:36][C:4](=[C:3]([H:35])[C:1](=[O:2])[O:18][C:17]([H:33])([H:34])[C:16]([H:30])([H:31])[H:32])[H:37].[H:10024]/[C:10007](=[C:10008](/[O-:10009])\[O:10013][C:10014]([H:10025])([H:10026])[C:10015]([H:10027])([H:10028])[H:10029])/[C:10011](=[O:10012])[O:10010][C:10006]([H:10022])([H:10023])[C:10005]([H:10019])([H:10020])[H:10021].[H:24]/[C:7](=[C:8](/[O-:9])\[O:13][C:14]([H:25])([H:26])[C:15]([H:27])([H:28])[H:29])/[C:11](=[O:12])[O:10][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[H:21]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tpi\t10007\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CCO[C:22](=[O:23])[CH:21]=[CH2:20].CCO/C(=C/C(=O)OCC)/[O-].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>CCO[C:22](=[CH:21][CH2:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC)[O-:23].CCO/C(=C/C(=O)OCC)/[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=C CCOC(=O)C=C.CCO/[C:20](=[CH:21]/C(=O)OCC)/[O-].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>CCOC(=O)[CH-:21][C:20]([CH:10]([C:11](=[O:12])OCC)C(=O)OCC)([O-])OCC.CCOC(=O)C=C 10,11=10,20;12=11;20,21=21
8973

---

[H:30]/[C:2](=[C:3](/[O-:1])\[O:14][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[H:35])/[C:13]([H:28])([H:29])[C@@:11]([H:12])([C:9](=[O:10])[O:6][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[C:17](=[O:18])[O:19][C:20]([H:36])([H:37])[C:21]([H:38])([H:39])[H:40].[H:7][O:8][H:22]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCO/[C:11](=[CH:10]/C[C@@H](C(=O)OCC)C(=O)OCC)/[O-:12]>>[H:20][CH:10](C[C@@H](C(=O)OCC)C(=O)OCC)[C:11](=[O:12])OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][C@:20](C/[CH:10]=[C:11](\[O-:12])/OCC)(C(=O)OCC)C(=O)OCC.O>>[H-:21].CCO[C:11](=[O:12])[CH:10]1C[C@:20]1(C(=O)OCC)C(=O)OCC.O 10,11=10,20;12=11;20,21=21
8975

---

[H:30]/[C:2](=[C:3](/[O-:1])\[O:14][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[H:35])/[C:13]([H:28])([H:29])[C@@:11]([H:12])([C:9](=[O:10])[O:6][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[C:17](=[O:18])[O:19][C:20]([H:36])([H:37])[C:21]([H:38])([H:39])[H:40].[H:7][O:8][H:22]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '13\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCO/[C:11](=[CH:10]/C[C@@H](C(=O)OCC)C(=O)OCC)/[O-:12]>>[H:20][CH:10](C[C@@H](C(=O)OCC)C(=O)OCC)[C:11](=[O:12])OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCO/[C:11](=[CH:10]/[CH2:20][C@@H:21](C(=O)OCC)C(=O)OCC)/[O-:12].O>>CCOC(=O)[C@H-:21]C(=O)OCC.CCO[C:11](=[O:12])[CH:10]=[CH2:20].O 10,11=10,20;12=11;20,21=21
8975

---

[H:30]/[C:2](=[C:3](/[O-:1])\[O:14][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[H:35])/[C:13]([H:28])([H:29])[C@@:11]([H:12])([C:9](=[O:10])[O:6][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[C:17](=[O:18])[O:19][C:20]([H:36])([H:37])[C:21]([H:38])([H:39])[H:40].[H:7][O:8][H:22]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('13\tsigma\t11\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCO/[C:11](=[CH:10]/C[C@@H](C(=O)OCC)C(=O)OCC)/[O-:12]>>[H:20][CH:10](C[C@@H](C(=O)OCC)C(=O)OCC)[C:11](=[O:12])OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CCO/C(=C/[CH2:10][C@@H:11](C(=O)OCC)C(=O)OCC)/[O-]>>[H:20][CH2:10]/C=C(\[O-])/OCC.CCOC(=O)[C@H+:11]C(=O)OCC.[OH-:21] 10,11=10,20;20,21=21
8975

---

[H:30]/[C:2](=[C:3](/[O-:1])\[O:14][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[H:35])/[C:13]([H:28])([H:29])[C@@:11]([H:12])([C:9](=[O:10])[O:6][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[C:17](=[O:18])[O:19][C:20]([H:36])([H:37])[C:21]([H:38])([H:39])[H:40].[H:7][O:8][H:22]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('3\tpi\t2\t2; 13\tsigma\t11\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCO/[C:11](=[CH:10]/C[C@@H](C(=O)OCC)C(=O)OCC)/[O-:12]>>[H:20][CH:10](C[C@@H](C(=O)OCC)C(=O)OCC)[C:11](=[O:12])OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π_C=C > σ^*_H-O [H:20][OH:21].CCO/[C:10](=[CH:11]/[CH2:12][C@@H:13](C(=O)OCC)C(=O)OCC)/[O-]>>[H:20][C:10]([CH:11]=[CH2:12])([O-])OCC.CCOC(=O)[C@H+:13]C(=O)OCC.[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
8975

---

[H:30]/[C:2](=[C:3](/[O-:1])\[O:14][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[H:35])/[C:13]([H:28])([H:29])[C@@:11]([H:12])([C:9](=[O:10])[O:6][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[C:17](=[O:18])[O:19][C:20]([H:36])([H:37])[C:21]([H:38])([H:39])[H:40].[H:7][O:8][H:22]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('23\tsigma\t4\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCO/[C:11](=[CH:10]/C[C@@H](C(=O)OCC)C(=O)OCC)/[O-:12]>>[H:20][CH:10](C[C@@H](C(=O)OCC)C(=O)OCC)[C:11](=[O:12])OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]COC(=O)[C@H](C/C=C(\[O-])/OCC)C(=O)OCC.[H:20][OH:21]>>[H:10][H:20].CCO/C(=C/C[C@H](C(=O)OCC)C(=O)OC[CH2+:11])/[O-].[OH-:21] 10,11=10,20;20,21=21
8975

---

[H:30]/[C:2](=[C:3](/[O-:1])\[O:14][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[H:35])/[C:13]([H:28])([H:29])[C@:11]([H:12])([C:9](=[O:10])[O:6][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[C:17](=[O:18])[O:19][C:20]([H:36])([H:37])[C:21]([H:38])([H:39])[H:40].[H:7][O:8][H:22]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '4\tsigma\t23\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCO/[C:11](=[CH:10]/C[C@H](C(=O)OCC)C(=O)OCC)/[O-:12]>>[H:20][CH:10](C[C@H](C(=O)OCC)C(=O)OCC)[C:11](=[O:12])OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20]COC(=O)[C@@H](C/[CH:10]=[C:11](\[O-:12])/OCC)C(=O)OCC.O>>[H-:21].CCO[C:11](=[O:12])[CH:10]1[CH2:20]COC(=O)[C@@H](C1)C(=O)OCC.O 10,11=10,20;12=11;20,21=21
8978

---

[H:30]/[C:2](=[C:3](/[O-:1])\[O:14][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[H:35])/[C:13]([H:28])([H:29])[C@:11]([H:12])([C:9](=[O:10])[O:6][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[C:17](=[O:18])[O:19][C:20]([H:36])([H:37])[C:21]([H:38])([H:39])[H:40].[H:7][O:8][H:22]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '12\tsigma\t11\t2; 9\tpi\t10\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCO/[C:11](=[CH:10]/C[C@H](C(=O)OCC)C(=O)OCC)/[O-:12]>>[H:20][CH:10](C[C@H](C(=O)OCC)C(=O)OCC)[C:11](=[O:12])OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C/[CH:10]=[C:11](\[O-:12])/OCC)([C:22](=[O:23])OCC)C(=O)OCC.O>>[H:20][CH:10](C[C@:21](=[C:22]([O-:23])OCC)C(=O)OCC)[C:11](=[O:12])OCC.O 10,11=10,20;12=11;20,21=21,22;22,23=23
8978

---

[H:30]/[C:2](=[C:3](/[O-:1])\[O:14][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[H:35])/[C:13]([H:28])([H:29])[C@:11]([H:12])([C:9](=[O:10])[O:6][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[C:17](=[O:18])[O:19][C:20]([H:36])([H:37])[C:21]([H:38])([H:39])[H:40].[H:7][O:8][H:22]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '23\tsigma\t4\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCO/[C:11](=[CH:10]/C[C@H](C(=O)OCC)C(=O)OCC)/[O-:12]>>[H:20][CH:10](C[C@H](C(=O)OCC)C(=O)OCC)[C:11](=[O:12])OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH2:21]COC(=O)[C@@H](C/[CH:10]=[C:11](\[O-:12])/OCC)C(=O)OCC.O>>[H:20][CH:10](C[C@@H](C(=O)OCC)C(=O)OC[CH2-:21])[C:11](=[O:12])OCC.O 10,11=10,20;12=11;20,21=21
8978

---

[H:30]/[C:2](=[C:3](/[O-:1])\[O:14][C:15]([H:31])([H:32])[C:16]([H:33])([H:34])[H:35])/[C:13]([H:28])([H:29])[C@:11]([H:12])([C:9](=[O:10])[O:6][C:5]([H:26])([H:27])[C:4]([H:23])([H:24])[H:25])[C:17](=[O:18])[O:19][C:20]([H:36])([H:37])[C:21]([H:38])([H:39])[H:40].[H:7][O:8][H:22]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('13\tsigma\t11\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].CCO/[C:11](=[CH:10]/C[C@H](C(=O)OCC)C(=O)OCC)/[O-:12]>>[H:20][CH:10](C[C@H](C(=O)OCC)C(=O)OCC)[C:11](=[O:12])OCC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CCO/C(=C/[CH2:10][C@H:11](C(=O)OCC)C(=O)OCC)/[O-]>>[H:20][CH2:10]/C=C(\[O-])/OCC.CCOC(=O)[C@@H+:11]C(=O)OCC.[OH-:21] 10,11=10,20;20,21=21
8978

---

[H:35][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:34])[O:14][C:13]([H:31])([H:32])[H:33])[H:37])[C:21]([H:38])([H:39])[C:22]([H:40])([H:41])[C:23]([H:42])([H:43])[C:1](=[O:2])[C:3](=[C:4]([H:45])[H:46])[H:44])[H:36].[H:27][C:6]1([C:8](=[C:7]([C:11](=[O:12])[C:10]1([H:29])[H:30])[C:5]([H:24])([H:25])[H:26])[O-:9])[H:28]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '12\tpi\t11\t2; 10\tsigma\t6\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:10]1([C:11](=[O:12])CCC1=O)[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_O=C > σ^*_C-C C[C:10]1=[C:11]([CH2:23][CH2:22][C:21]1=[O:20])[O-:12].COc1cccc(c1)CCCC(=O)C=C>>C[C:10]1([C:21](=[CH2:22])[O:20]1)[C:11](=[O:12])[CH2-:23].COc1cccc(c1)CCCC(=O)C=C 10,11=10,20;12=11;20,21=21,22;22,23=23
8984

---

[H:35][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:34])[O:14][C:13]([H:31])([H:32])[H:33])[H:37])[C:21]([H:38])([H:39])[C:22]([H:40])([H:41])[C:23]([H:42])([H:43])[C:1](=[O:2])[C:3](=[C:4]([H:45])[H:46])[H:44])[H:36].[H:27][C:6]1([C:8](=[C:7]([C:11](=[O:12])[C:10]1([H:29])[H:30])[C:5]([H:24])([H:25])[H:26])[O-:9])[H:28]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '18\tpi\t19\t2; 21\tsigma\t38\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:10]1([C:11](=[O:12])CCC1=O)[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C:C > σ^*_C-H [H:23][CH:22](CCC(=O)C=C)[c:21]1[cH:20]ccc(c1)OC.C[C:10]1=[C:11](CCC1=O)[O-:12]>>[H-:23].C[C:10]1([C:11](=[O:12])CCC1=O)[cH:20]2ccc(c[c:21]2=[CH:22]CCC(=O)C=C)OC 10,11=10,20;12=11;20,21=21,22;22,23=23
8984

---

[H:35][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:34])[O:14][C:13]([H:31])([H:32])[H:33])[H:37])[C:21]([H:38])([H:39])[C:22]([H:40])([H:41])[C:23]([H:42])([H:43])[C:1](=[O:2])[C:3](=[C:4]([H:45])[H:46])[H:44])[H:36].[H:27][C:6]1([C:8](=[C:7]([C:11](=[O:12])[C:10]1([H:29])[H:30])[C:5]([H:24])([H:25])[H:26])[O-:9])[H:28]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '42\tsigma\t23\t2; 22\tsigma\t40\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:10]1([C:11](=[O:12])CCC1=O)[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:23][CH:22](Cc1cccc(c1)OC)[CH:21]([H:20])C(=O)C=C.C[C:10]1=[C:11](CCC1=O)[O-:12]>>[H-:23].[H:20][C:10]1([C:11](=[O:12])CCC1=O)C.COc1cccc(c1)C[CH:22]=[CH:21]C(=O)C=C 10,11=10,20;12=11;20,21=21,22;22,23=23
8984

---

[H:35][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:34])[O:14][C:13]([H:31])([H:32])[H:33])[H:37])[C:21]([H:38])([H:39])[C:22]([H:40])([H:41])[C:23]([H:42])([H:43])[C:1](=[O:2])[C:3](=[C:4]([H:45])[H:46])[H:44])[H:36].[H:27][C:6]1([C:8](=[C:7]([C:11](=[O:12])[C:10]1([H:29])[H:30])[C:5]([H:24])([H:25])[H:26])[O-:9])[H:28]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t45\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:10]1([C:11](=[O:12])CCC1=O)[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-H [H:21][CH:20]=CC(=O)CCCc1cccc(c1)OC.C[C:10]1=[C:11](CCC1=O)[O-:12]>>[H-:21].C[C:10]1([C:11](=[O:12])CCC1=O)[CH:20]=CC(=O)CCCc2cccc(c2)OC 10,11=10,20;12=11;20,21=21
8984

---

[H:35][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:34])[O:14][C:13]([H:31])([H:32])[H:33])[H:37])[C:21]([H:38])([H:39])[C:22]([H:40])([H:41])[C:23]([H:42])([H:43])[C:1](=[O:2])[C:3](=[C:4]([H:45])[H:46])[H:44])[H:36].[H:27][C:6]1([C:8](=[C:7]([C:11](=[O:12])[C:10]1([H:29])[H:30])[C:5]([H:24])([H:25])[H:26])[O-:9])[H:28]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t6\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:10]1([C:11](=[O:12])CCC1=O)[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=O CC1=[C:10]([CH2:11]CC1=O)[O-].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>CC(=[C:10]([CH2:20][CH:21]=[C:22](CCCc1cccc(c1)OC)[O-:23])[O-])C(=O)C[CH2+:11] 10,11=10,20;20,21=21,22;22,23=23
8984

---

[H:35][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:34])[O:14][C:13]([H:31])([H:32])[H:33])[H:37])[C:21]([H:38])([H:39])[C:22]([H:40])([H:41])[C:23]([H:42])([H:43])[C:1](=[O:2])[C:3](=[C:4]([H:45])[H:46])[H:44])[H:36].[H:27][C:6]1([C:8](=[C:7]([C:11](=[O:12])[C:10]1([H:29])[H:30])[C:5]([H:24])([H:25])[H:26])[O-:9])[H:28]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 6\tsigma\t27\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:10]1([C:11](=[O:12])CCC1=O)[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π_C=C > π^*_C=C > π^*_C=O [H:13][CH:12]1CC(=O)[C:10](=[C:11]1[O-])C.COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>[H+:13].C[C:10]1(C(=O)C[CH:12]=[C:11]1[O-])[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
8984

---

[H:35][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:34])[O:14][C:13]([H:31])([H:32])[H:33])[H:37])[C:21]([H:38])([H:39])[C:22]([H:40])([H:41])[C:23]([H:42])([H:43])[C:1](=[O:2])[C:3](=[C:4]([H:45])[H:46])[H:44])[H:36].[H:10027][C:10006]1([C:10008](=[C:10007]([C:10011](=[O:10012])[C:10010]1([H:10029])[H:10030])[C:10005]([H:10024])([H:10025])[H:10026])[O-:10009])[H:10028].[H:27][C:6]1([C:8](=[C:7]([C:11](=[O:12])[C:10]1([H:29])[H:30])[C:5]([H:24])([H:25])[H:26])[O-:9])[H:28]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10012\tpi\t10011\t2; 10007\tsigma\t10005\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O CC1=C(CCC1=O)[O-].C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>CC1=C(CCC1=O)[O-].C[C:10]1([C:11](=[O:12])CCC1=O)[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_O=C > σ^*_C-C [CH3:23][C:22]1=C(CC[C:21]1=[O:20])[O-].C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCCC(=O)C=C>>[CH3-:23].C[C:10]1([C:11](=[O:12])CCC1=O)[O:20][C:21]2=[C:22]=C(CC2)[O-].COc1cccc(c1)CCCC(=O)C=C 10,11=10,20;12=11;20,21=21,22;22,23=23
8985

---

[H:10035][c:10017]1[c:10018]([c:10019]([c:10020]([c:10015]([c:10016]1[H:10034])[O:10014][C:10013]([H:10031])([H:10032])[H:10033])[H:10037])[C:10021]([H:10038])([H:10039])[C:10022]([H:10040])([H:10041])[C:10023]([H:10042])([H:10043])[C:10001](=[O:10002])[C:10003](=[C:10004]([H:10045])[H:10046])[H:10044])[H:10036].[H:35][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:34])[O:14][C:13]([H:31])([H:32])[H:33])[H:37])[C:21]([H:38])([H:39])[C:22]([H:40])([H:41])[C:23]([H:42])([H:43])[C:1](=[O:2])[C:3](=[C:4]([H:45])[H:46])[H:44])[H:36].[H:27][C:6]1([C:8](=[C:7]([C:11](=[O:12])[C:10]1([H:29])[H:30])[C:5]([H:24])([H:25])[H:26])[O-:9])[H:28]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCCC(=O)C=C.COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:10]1([C:11](=[O:12])CCC1=O)[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23].COc1cccc(c1)CCCC(=O)C=C 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=O CC1=C(CCC1=O)[O-].COc1cccc(c1)CCC[C:11](=O)[CH:10]=C.COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>CC1=C(CCC1=O)[O-].COc1cccc(c1)CCC[C+:11]=O.COc1cccc(c1)CCC[C:22](=[CH:21][CH2:20][CH:10]=C)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
8986

---

[H:10035][c:10017]1[c:10018]([c:10019]([c:10020]([c:10015]([c:10016]1[H:10034])[O:10014][C:10013]([H:10031])([H:10032])[H:10033])[H:10037])[C:10021]([H:10038])([H:10039])[C:10022]([H:10040])([H:10041])[C:10023]([H:10042])([H:10043])[C:10001](=[O:10002])[C:10003](=[C:10004]([H:10045])[H:10046])[H:10044])[H:10036].[H:35][c:17]1[c:18]([c:19]([c:20]([c:15]([c:16]1[H:34])[O:14][C:13]([H:31])([H:32])[H:33])[H:37])[C:21]([H:38])([H:39])[C:22]([H:40])([H:41])[C:23]([H:42])([H:43])[C:1](=[O:2])[C:3](=[C:4]([H:45])[H:46])[H:44])[H:36].[H:27][C:6]1([C:8](=[C:7]([C:11](=[O:12])[C:10]1([H:29])[H:30])[C:5]([H:24])([H:25])[H:26])[O-:9])[H:28]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10044\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:10]1=[C:11](CCC1=O)[O-:12].COc1cccc(c1)CCCC(=O)C=C.COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:10]1([C:11](=[O:12])CCC1=O)[CH2:20][CH:21]=[C:22](CCCc2cccc(c2)OC)[O-:23].COc1cccc(c1)CCCC(=O)C=C 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π_O=C > π^*_C=C > π^*_C=O [H:13][C:12](=C)[C:11](=[O:10])CCCc1cccc(c1)OC.CC1=C(CCC1=O)[O-].COc1cccc(c1)CCC[C:22](=[O:23])[CH:21]=[CH2:20]>>[H+:13].CC1=C(CCC1=O)[O-].COc1cccc(c1)CCC[C:22](=[CH:21][CH2:20][O:10][C:11](=[C:12]=C)CCCc2cccc(c2)OC)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
8986

---

[H:44][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:45])[O:24][C:25]([H:47])([H:48])[H:49])[H:46])[C:17]([H:41])([H:42])[C:16]([H:39])([H:40])[C:4]([H:37])([H:38])/[C:3](=[C:2](\[H:36])/[C:15]([H:34])([H:35])[C@:6]2([C:13](=[O:14])[C:12]([C:11]([C:9]2=[O:10])([H:30])[H:31])([H:32])[H:33])[C:5]([H:27])([H:28])[H:29])/[O-:1])[H:43].[H:7][O:8][H:26]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '5\tsigma\t27\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C[C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20][C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12].O>>[H-:21].COc1cccc(c1)CCC[C:11](=[O:12])[CH:10]2C[C@@]3([CH2:20]2)C(=O)CCC3=O.O 10,11=10,20;12=11;20,21=21
8987

---

[H:44][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:45])[O:24][C:25]([H:47])([H:48])[H:49])[H:46])[C:17]([H:41])([H:42])[C:16]([H:39])([H:40])[C:4]([H:37])([H:38])/[C:3](=[C:2](\[H:36])/[C:15]([H:34])([H:35])[C@:6]2([C:13](=[O:14])[C:12]([C:11]([C:9]2=[O:10])([H:30])[H:31])([H:32])[H:33])[C:5]([H:27])([H:28])[H:29])/[O-:1])[H:43].[H:7][O:8][H:26]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '30\tsigma\t11\t2; 9\tpi\t10\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C[C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH:21]1CC(=O)[C@]([C:22]1=[O:23])(C)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12].O>>[H:20][CH:10](C[C@]1(C(=O)C[CH:21]=[C:22]1[O-:23])C)[C:11](=[O:12])CCCc2cccc(c2)OC.O 10,11=10,20;12=11;20,21=21,22;22,23=23
8987

---

[H:44][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:45])[O:24][C:25]([H:47])([H:48])[H:49])[H:46])[C:17]([H:41])([H:42])[C:16]([H:39])([H:40])[C:4]([H:37])([H:38])/[C:3](=[C:2](\[H:36])/[C:15]([H:34])([H:35])[C@:6]2([C:13](=[O:14])[C:12]([C:11]([C:9]2=[O:10])([H:30])[H:31])([H:32])[H:33])[C:5]([H:27])([H:28])[H:29])/[O-:1])[H:43].[H:7][O:8][H:26]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '15\tsigma\t6\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C[C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C[C@@:21]1(C(=O)CCC1=O)[CH2:20]/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12].O>>C[C@-:21]1C(=O)CCC1=O.COc1cccc(c1)CCC[C:11](=[O:12])[CH:10]=[CH2:20].O 10,11=10,20;12=11;20,21=21
8987

---

[H:44][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:45])[O:24][C:25]([H:47])([H:48])[H:49])[H:46])[C:17]([H:41])([H:42])[C:16]([H:39])([H:40])[C:4]([H:37])([H:38])/[C:3](=[C:2](\[H:36])/[C:15]([H:34])([H:35])[C@:6]2([C:13](=[O:14])[C:12]([C:11]([C:9]2=[O:10])([H:30])[H:31])([H:32])[H:33])[C:5]([H:27])([H:28])[H:29])/[O-:1])[H:43].[H:7][O:8][H:26]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '46\tsigma\t23\t2; 22\tpi\t21\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C[C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C-C [H:20][c:21]1c(cc[cH:23][c:22]1OC)CCC/[C:11](=[CH:10]/C[C@]2(C(=O)CCC2=O)C)/[O-:12].O>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc(=cc=[cH-:23])[c:21]=[c:22]OC.O 10,11=10,20;12=11;20,21=21,22;22,23=23
8987

---

[H:44][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:45])[O:24][C:25]([H:47])([H:48])[H:49])[H:46])[C:17]([H:41])([H:42])[C:16]([H:39])([H:40])[C:4]([H:37])([H:38])/[C:3](=[C:2](\[H:36])/[C:15]([H:34])([H:35])[C@:6]2([C:13](=[O:14])[C:12]([C:11]([C:9]2=[O:10])([H:30])[H:31])([H:32])[H:33])[C:5]([H:27])([H:28])[H:29])/[O-:1])[H:43].[H:7][O:8][H:26]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '27\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C[C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH2:21][C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12].O>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)[CH2-:21])[C:11](=[O:12])CCCc2cccc(c2)OC.O 10,11=10,20;12=11;20,21=21
8987

---

[H:44][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:45])[O:24][C:25]([H:47])([H:48])[H:49])[H:46])[C:17]([H:41])([H:42])[C:16]([H:39])([H:40])[C:4]([H:37])([H:38])/[C:3](=[C:2](\[H:36])/[C:15]([H:34])([H:35])[C@:6]2([C:13](=[O:14])[C:12]([C:11]([C:9]2=[O:10])([H:30])[H:31])([H:32])[H:33])[C:5]([H:27])([H:28])[H:29])/[O-:1])[H:43].[H:7][O:8][H:26]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '45\tsigma\t21\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C[C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][c:21]1ccc(cc1OC)CCC/[C:11](=[CH:10]/C[C@]2(C(=O)CCC2=O)C)/[O-:12].O>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cc[c-:21]c(c2)OC.O 10,11=10,20;12=11;20,21=21
8987

---

[H:44][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:45])[O:24][C:25]([H:47])([H:48])[H:49])[H:46])[C:17]([H:41])([H:42])[C:16]([H:39])([H:40])[C:4]([H:37])([H:38])/[C:3](=[C:2](\[H:36])/[C:15]([H:34])([H:35])[C@:6]2([C:13](=[O:14])[C:12]([C:11]([C:9]2=[O:10])([H:30])[H:31])([H:32])[H:33])[C:5]([H:27])([H:28])[H:29])/[O-:1])[H:43].[H:7][O:8][H:26]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('15\tsigma\t2\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C[C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@]1(C(=O)CCC1=O)[CH2:10]/[CH:11]=C(/CCCc2cccc(c2)OC)\[O-]>>[H]/[C+:11]=C(/CCCc1cccc(c1)OC)\[O-].[H:20][CH2:10][C@]1(C(=O)CCC1=O)C.[OH-:21] 10,11=10,20;20,21=21
8987

---

[H:44][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:45])[O:24][C:25]([H:47])([H:48])[H:49])[H:46])[C:17]([H:41])([H:42])[C:16]([H:39])([H:40])[C:4]([H:37])([H:38])/[C:3](=[C:2](\[H:36])/[C:15]([H:34])([H:35])[C@:6]2([C:13](=[O:14])[C:12]([C:11]([C:9]2=[O:10])([H:30])[H:31])([H:32])[H:33])[C:5]([H:27])([H:28])[H:29])/[O-:1])[H:43].[H:7][O:8][H:26]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tsigma\t15\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C[C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@]1(C(=O)CCC1=O)[CH2:11]/[CH:10]=C(/CCCc2cccc(c2)OC)\[O-]>>[H]/[C:10](=C(/CCCc1cccc(c1)OC)\[O-])/[H:20].C[C@@]1(C(=O)CCC1=O)[CH2+:11].[OH-:21] 10,11=10,20;20,21=21
8987

---

[H:44][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:45])[O:24][C:25]([H:47])([H:48])[H:49])[H:46])[C:17]([H:41])([H:42])[C:16]([H:39])([H:40])[C:4]([H:37])([H:38])/[C:3](=[C:2](\[H:36])/[C:15]([H:34])([H:35])[C@:6]2([C:13](=[O:14])[C:12]([C:11]([C:9]2=[O:10])([H:30])[H:31])([H:32])[H:33])[C:5]([H:27])([H:28])[H:29])/[O-:1])[H:43].[H:7][O:8][H:26]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('36\tsigma\t2\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C[C@@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10]/[C:11](=C(\CCCc1cccc(c1)OC)/[O-])/C[C@]2(C(=O)CCC2=O)C.[H:20][OH:21]>>[H:10][H:20].C[C@@]1(C(=O)CCC1=O)C/[C+:11]=C(/CCCc2cccc(c2)OC)\[O-].[OH-:21] 10,11=10,20;20,21=21
8987

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](CCc1cccc(c1)OC)C(=O)CC[C@]2(C(=O)CCC2=O)C.[OH-:10]>>[H-:21].C[C@@]1(C(=O)CCC1=O)CCC(=O)[CH:20](CCc2cccc(c2)OC)[OH:10] 10=20;20,21=21
8990

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t6\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](Cc1cccc(c1)OC)[CH:22]([H:23])C(=O)CC[C@]2(C(=O)CCC2=O)C.[OH-:10]>>[H-:23].[H:20][OH:10].C[C@@]1(C(=O)CCC1=O)CCC(=O)[CH:22]=[CH:21]Cc2cccc(c2)OC 10=20;20,21=21,22;22,23=23
8990

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@@]1(C(=O)CCC1=O)CCC(=O)CC[CH2:21][c:20]2cccc(c2)OC.[OH-:10]>>C[C@@]1(C(=O)CCC1=O)CCC(=O)CC[CH2-:21].COc1ccc[c:20](c1)[OH:10] 10=20;20,21=21
8990

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '32\tsigma\t10\t2; 9\tsigma\t31\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][c:21]1cc(cc([c:22]1[H:23])CCCC(=O)CC[C@]2(C(=O)CCC2=O)C)OC.[OH-:10]>>[H-:23].[H:20][OH:10].C[C@@]1(C(=O)CCC1=O)CCC(=O)CCCc2cc(c[c:21][c:22]2)OC 10=20;20,21=21,22;22,23=23
8990

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t32\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1cc(cc(c1)OC)CCCC(=O)CC[C@]2(C(=O)CCC2=O)C.[OH-:10]>>[H-:21].C[C@@]1(C(=O)CCC1=O)CCC(=O)CCCc2c[c:20](cc(c2)OC)[OH:10] 10=20;20,21=21
8990

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '33\tsigma\t11\t2; 12\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][c:21]1ccc(c[c:22]1[O:23]C)CCCC(=O)CC[C@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@@]1(C(=O)CCC1=O)CCC(=O)CCCc2cc[c:21][c:22]c2.C[O-:23] 10=20;20,21=21,22;22,23=23
8990

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@@]1(C(=O)CCC1=O)CC[C:20](=O)[CH2:21]CCc2cccc(c2)OC.[OH-:10]>>C[C@@]1(C(=O)CCC1=O)CC[C:20](=O)[OH:10].COc1cccc(c1)CC[CH2-:21] 10=20;20,21=21
8990

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 16\tsigma\t38\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22](C[C@]1(C(=O)CCC1=O)C)[C:21](=[O:20])CCCc2cccc(c2)OC.[OH-:10]>>[H-:23].C[C@@]1(C(=O)CCC1=O)C[CH:22]=[C:21](CCCc2cccc(c2)OC)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
8990

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1c[cH:11][cH:10]c(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.[OH-]>>[H:20][cH:10]1[cH+:11]cc(cc1OC)CC[CH:21]=[C:22](CC[C@]2(C(=O)CCC2=O)C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8990

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tpi\t12\t2; 14\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cc[cH:10][c:11](c1)[O:12]C)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.[OH-]>>[H:20][cH:10]=cc=c(c=[c:11]=[O+:12]C)CC[CH:21]=[C:22](CC[C@]1(C(=O)CCC1=O)C)[O-:23].[OH-] 10,11=10,20;12=11;20,21=21,22;22,23=23
8990

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('20\tpi\t19\t2; 18\tsigma\t23\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@:12]2([C:13](=O)CC[C:11]2=[O:10])C.[OH-]>>[H:20][O:10][C:11](=[C@:12](C)CC[C:22](=[CH:21]CCc1cccc(c1)OC)[O-:23])CC[C+:13]=O.[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
8990

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('20\tpi\t19\t2; 21\tsigma\t22\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)[CH2:13][CH2:12][C:11]2=[O:10])C.[OH-]>>[H:20][O:10][C:11](=[CH2:12])[C@@](C)(CC[C:22](=[CH:21]CCc1cccc(c1)OC)[O-:23])C(=O)[CH2+:13].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
8990

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('29\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C[CH:21]([H:20])[C:22](=[O:23])CC[C@]1(C(=O)CCC1=O)C)c2cccc(c2)OC.[OH-]>>[H:10][H:20].C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]C[CH+:11]c2cccc(c2)OC)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8990

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('35\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]Oc1cccc(c1)CC[CH:21]([H:20])[C:22](=[O:23])CC[C@]2(C(=O)CCC2=O)C.[OH-]>>[H:10][H:20].C[C@@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)O[CH2+:11])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
8990

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '31\tsigma\t12\t2; 4\tsigma\t1\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21](C/[C:11](=[CH:10]/CCc1cccc(c1)OC)/[O-:12])[C@@:22]2([C:23](=O)CCC2=O)C>>[H:20][CH:10](CCc1cccc(c1)OC)[C:11](=[O:12])C[CH:21]=[C@:22](C)C(=O)CC[C-:23]=O 10,11=10,20;12=11;20,21=21,22;22,23=23
8993

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '12\tsigma\t31\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20](C/[C:11](=[CH:10]/CCc1cccc(c1)OC)/[O-:12])[C@@]2(C(=O)CCC2=O)C>>[H-:21].C[C@]1(C(=O)CCC1=O)[CH:20]2C[C:11](=[O:12])[CH:10]2CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
8993

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '17\tsigma\t16\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C:C C[C@]1(C(=O)CCC1=O)CC/[C:11](=[CH:10]/CC[c:21]2[cH:20]ccc(c2)OC)/[O-:12]>>C[C@]1(C(=O)CCC1=O)CC[C:11](=[O:12])[CH:10]2CC[c-:21]3[cH:20]2ccc(c3)OC 10,11=10,20;12=11;20,21=21
8993

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '21\tsigma\t20\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C:C C[C@]1(C(=O)CCC1=O)CC/[C:11](=[CH:10]/CCc2ccc[c:21]([cH:20]2)OC)/[O-:12]>>C[C@]1(C(=O)CCC1=O)CC[C:11](=[O:12])[CH:10]2CCc3[cH:20]2[c-:21](ccc3)OC 10,11=10,20;12=11;20,21=21
8993

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '24\tsigma\t3\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH2:21][C@]1(C(=O)CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>[H:20][CH:10](CCc1cccc(c1)OC)[C:11](=[O:12])CC[C@@]2(C(=O)CCC2=O)[CH2-:21] 10,11=10,20;12=11;20,21=21
8993

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '36\tsigma\t14\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21](Cc1cccc(c1)OC)/[CH:10]=[C:11](/CC[C@@]2(C(=O)CCC2=O)C)\[O-:12]>>[H:20][CH:10]([CH-:21]Cc1cccc(c1)OC)[C:11](=[O:12])CC[C@@]2(C(=O)CCC2=O)C 10,11=10,20;12=11;20,21=21
8993

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('15\tsigma\t38\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](C/C=C(/CC[C@@]1([C:20](=[O:21])CCC1=O)C)\[O-])c2cccc(c2)OC>>[H+:11].C[C@@]12CC/C(=C/C[CH:10]([C:20]1(CCC2=O)[O-:21])c3cccc(c3)OC)/[O-] 10,11=10,20;20,21=21
8993

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('19\tpi\t20\t2; 21\tpi\t16\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
π_C-C > π_C-C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/C(=C/CC[c:13]2cc[cH:10][c:11]([cH:12]2)OC)/[O-]>>[cH:12]=[c:11]OC.C[C@@]12CC/C(=C/CC[c+:13]cc[cH:10][C:20]1(CCC2=O)[O-:21])/[O-] 10,11=10,20;12,13=11,12;20,21=21
8993

---

[H:10041][c:10018]1[c:10017]([c:10016]([c:10021]([c:10020]([c:10019]1[H:10042])[O:10022][C:10023]([H:10044])([H:10045])[H:10046])[H:10043])[C:10015]([H:10038])([H:10039])[C:10014]([H:10036])([H:10037])/[C:10007](=[C:10008](/[C:10013]([H:10033])([H:10034])[C:10012]([H:10031])([H:10032])[C@@:10004]2([C:10001](=[O:10002])[C:10011]([C:10010]([C:10005]2=[O:10006])([H:10027])[H:10028])([H:10029])[H:10030])[C:10003]([H:10024])([H:10025])[H:10026])\[O-:10009])/[H:10035])[H:10040].[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10035\tsigma\t10007\t2; 10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=O C[C@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-].C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC.C[C@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20]/[C:21](=[C:22](\CC[C@@]1(C(=O)CCC1=O)C)/[O-:23])/CCc2cccc(c2)OC.C[C@]1(C(=O)CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>[H:20][CH:10](CCc1cccc(c1)OC)[C:11](=[O:12])CC[C@@]2(C(=O)CCC2=O)C.C[C@]1(C(=O)CCC1=O)CC[C:22]#[C:21]CCc2cccc(c2)OC.[O-2:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
8994

---

[H:10041][c:10018]1[c:10017]([c:10016]([c:10021]([c:10020]([c:10019]1[H:10042])[O:10022][C:10023]([H:10044])([H:10045])[H:10046])[H:10043])[C:10015]([H:10038])([H:10039])[C:10014]([H:10036])([H:10037])/[C:10007](=[C:10008](/[C:10013]([H:10033])([H:10034])[C:10012]([H:10031])([H:10032])[C@@:10004]2([C:10001](=[O:10002])[C:10011]([C:10010]([C:10005]2=[O:10006])([H:10027])[H:10028])([H:10029])[H:10030])[C:10003]([H:10024])([H:10025])[H:10026])\[O-:10009])/[H:10035])[H:10040].[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-].C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC.C[C@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-] 10,11=10,20;12=11;20,21=21
π_O=C > π^*_C=O C[C@]1([C:11](=[O:10])CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-].C[C@]1([C:20](=[O:21])CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-]>>C[C@@]1(C(=O)CC[C+:11]1[O:10][C:20]2(CCC(=O)[C@]2(C)CC/C(=C/CCc3cccc(c3)OC)/[O-])[O-:21])CC/C(=C/CCc4cccc(c4)OC)/[O-] 10,11=10,20;20,21=21
8995

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tpi\t5\t2; 10\tsigma\t11\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_C-C > π_O=C > π^*_C=O C[C@]1([C:20](=[O:21])[CH2:13][CH2:12][C:11]1=[O:10])CC/C(=C/CCc2cccc(c2)OC)/[O-]>>C[C@@]1([C:11](=[CH2:12])[O:10][C:20]1([CH2+:13])[O-:21])CC/C(=C/CCc2cccc(c2)OC)/[O-] 10,11=10,20;12,13=11,12;20,21=21
8997

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tsigma\t36\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](Cc1cccc(c1)OC)/C=C(/CC[C@@]2([C:20](=[O:21])CCC2=O)C)\[O-]>>[H+:11].C[C@@]12CCC(=C[CH:10]([C:20]1(CCC2=O)[O-:21])Cc3cccc(c3)OC)[O-] 10,11=10,20;20,21=21
8997

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('16\tsigma\t15\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/C(=C/C[CH2:11][c:10]2cccc(c2)OC)/[O-]>>C[C@@]1(C(=O)CC[C:20]1([c:10]2cccc(c2)OC)[O-:21])CC/C(=C/C[CH2+:11])/[O-] 10,11=10,20;20,21=21
8997

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('21\tsigma\t43\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][c:10]1c(cccc1OC)CC/C=C(/CC[C@@]2([C:20](=[O:21])CCC2=O)C)\[O-]>>[H+:11].C[C@@]12CC/C(=C/CCc3cccc([c:10]3[C:20]1(CCC2=O)[O-:21])OC)/[O-] 10,11=10,20;20,21=21
8997

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('35\tsigma\t7\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10]/[C:11](=C(\CC[C@@]1([C:20](=[O:21])CCC1=O)C)/[O-])/CCc2cccc(c2)OC>>[H:10][C:20]1(CCC(=O)[C@]1(C)CC/C(=[C+:11]/CCc2cccc(c2)OC)/[O-])[O-:21] 10,11=10,20;20,21=21
8997

---

[H:10041][c:10018]1[c:10017]([c:10016]([c:10021]([c:10020]([c:10019]1[H:10042])[O:10022][C:10023]([H:10044])([H:10045])[H:10046])[H:10043])[C:10015]([H:10038])([H:10039])[C:10014]([H:10036])([H:10037])/[C:10007](=[C:10008](/[C:10013]([H:10033])([H:10034])[C:10012]([H:10031])([H:10032])[C@@:10004]2([C:10001](=[O:10002])[C:10011]([C:10010]([C:10005]2=[O:10006])([H:10027])[H:10028])([H:10029])[H:10030])[C:10003]([H:10024])([H:10025])[H:10026])\[O-:10009])/[H:10035])[H:10040].[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10036\tsigma\t10014\t2; 10007\tpi\t10008\t2')
n_O > π_C=C > π^*_C=O C[C@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-].C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC.C[C@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=C [H:20][CH:21](Cc1cccc(c1)OC)/[CH:22]=[C:23](/CC[C@@]2(C(=O)CCC2=O)C)\[O-].C[C@]1(C(=O)CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>[H:20][CH:10](CCc1cccc(c1)OC)[C:11](=[O:12])CC[C@@]2(C(=O)CCC2=O)C.C[C@]1(C(=O)CCC1=O)CC[C-:23]([CH:22]=[CH:21]Cc2cccc(c2)OC)[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
8998

---

[H:10041][c:10018]1[c:10017]([c:10016]([c:10021]([c:10020]([c:10019]1[H:10042])[O:10022][C:10023]([H:10044])([H:10045])[H:10046])[H:10043])[C:10015]([H:10038])([H:10039])[C:10014]([H:10036])([H:10037])/[C:10007](=[C:10008](/[C:10013]([H:10033])([H:10034])[C:10012]([H:10031])([H:10032])[C@@:10004]2([C:10001](=[O:10002])[C:10011]([C:10010]([C:10005]2=[O:10006])([H:10027])[H:10028])([H:10029])[H:10030])[C:10003]([H:10024])([H:10025])[H:10026])\[O-:10009])/[H:10035])[H:10040].[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tpi\t10002\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-].C[C@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC.C[C@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-] 10,11=10,20;12=11;20,21=21
π_C=O > π^*_C=O C[C@]1([C:10](=[O:11])CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-].C[C@]1([C:20](=[O:21])CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-]>>C[C@@]1(C(=O)CC[C:20]1([C:10]2(CCC(=O)[C@]2(C)CC/C(=C/CCc3cccc(c3)OC)/[O-])[O+:11])[O-:21])CC/C(=C/CCc4cccc(c4)OC)/[O-] 10,11=10,20;20,21=21
8999

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C@@:21]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>COc1cccc(c1)CC[C@@H]2C(=O)CC[C@@-:21]3[C@@]2(CCC3=O)[O:10][CH3:20].O 10=20;20,21=21
9001

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@:20]12CCC(=O)[C@H]([C@:21]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>C[C@:20]12CCC(=O)[C@H]([C@-:21]([O:10]1)CCC2=O)CCc3cccc(c3)OC.O 10=20;20,21=21
9001

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@]12CCC(=O)[C@H:20]([C@]1(CCC2=O)[O-:10])[CH2:21]Cc3cccc(c3)OC.O>>C[C@@]12CCC(=O)[C@H:20]3[C@@]1([O:10]3)CCC2=O.COc1cccc(c1)C[CH2-:21].O 10=20;20,21=21
9001

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@]12CCC(=O)[C@H]([C@]1([CH2:20][CH2:21]C2=O)[O-:10])CCc3cccc(c3)OC.O>>C[C@]1(CCC(=O)[C@H]([C@@]12[CH2:20][O:10]2)CCc3cccc(c3)OC)C(=O)[CH2-:21].O 10=20;20,21=21
9001

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tsigma\t37\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1C[C@@]2([C@@H](C(=O)CC[C@]2(C1=O)C)CCc3cccc(c3)OC)[O-:10].O>>[H-:21].C[C@@]12CCC(=O)[C@H]([C@@]13C[CH:20](C2=O)[O:10]3)CCc4cccc(c4)OC.O 10=20;20,21=21
9001

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '37\tsigma\t14\t2; 15\tpi\t16\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1C[C@@]2([C@@H](C(=O)CC[C@]2([C:22]1=[O:23])C)CCc3cccc(c3)OC)[O-:10].O>>[H:20][O:10][C@]12C[CH:21]=[C:22]([C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C)[O-:23].O 10=20;20,21=21,22;22,23=23
9001

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tsigma\t41\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)[O-:10])C)c3cccc(c3)OC.O>>[H-:21].C[C@@]12CCC(=O)[C@@H]3[C@]1(CCC2=O)[O:10][CH:20](C3)c4cccc(c4)OC.O 10=20;20,21=21
9001

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tpi\t21\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3[cH:20][cH:21]cc(c3)OC.O>>[cH-:21]=cc(=cc1[cH:20][O:10][C@]23CCC(=O)[C@@]2(CCC(=O)[C@H]3CC1)C)OC.O 10=20;20,21=21
9001

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '45\tsigma\t22\t2; 21\tpi\t20\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]c(cc1OC)CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-:10])C.O>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc(=[cH-:23])c=c([c:21]=[cH:22])OC)C.O 10=20;20,21=21,22;22,23=23
9001

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '24\tsigma\t23\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3ccc[c:21]([cH:20]3)OC.O>>C[C@@]12CCC(=O)[C@@H]3[C@]1(CCC2=O)[O:10][cH:20]4[c-:21](cccc4CC3)OC.O 10=20;20,21=21
9001

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@]12[CH2:11][CH2:10]C(=O)[C@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][CH2:10]C(=O)[C@@H](CCc1cccc(c1)OC)[C@]2(CCC(=O)[C@]2(C)[CH2+:11])[O-].[OH-:21] 10,11=10,20;20,21=21
9001

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('13\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1([CH2:10][CH2:11]C2=O)[O-])CCc3cccc(c3)OC>>[H:20][CH2:10][C@@]1([C@@H](C(=O)CC[C@@]1(C)C(=O)[CH2+:11])CCc2cccc(c2)OC)[O-].[OH-:21] 10,11=10,20;20,21=21
9001

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('16\tpi\t15\t2; 14\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1([CH2:13][CH2:12][C:11]2=[O:10])[O-])CCc3cccc(c3)OC>>[H:20][O:10][C:11](=[CH2:12])[C@@]1(CCC(=O)[C@H]([C@]1([CH2+:13])[O-])CCc2cccc(c2)OC)C.[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9001

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('46\tsigma\t24\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1c(cccc1OC)CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-])C.[H:20][OH:21]>>[H:10][H:20].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-])CCc3cccc([c+:11]3)OC.[OH-:21] 10,11=10,20;20,21=21
9001

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@@:20]12CCC(=O)[C@H]([C@]1(CC[C:21]2=O)O)CCc3cccc(c3)OC.[OH-:10]>>C[C@@:20]1(CCC(=O)[C@H]([C@]1(CC[C-:21]=O)O)CCc2cccc(c2)OC)[OH:10] 10=20;20,21=21
9004

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t7\t2; 8\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@H]([C@@]2([C@@:22]1(C(=O)CC2)[CH3:23])O)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].[CH3-:23].COc1cccc(c1)CC[C@@H]2C(=O)C[CH:21]=[C@:22]3[C@@]2(CCC3=O)O 10=20;20,21=21,22;22,23=23
9004

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@@:21]12CCC(=O)[C@H]([C@:20]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-:10]>>C[C@-:21]1CCC(=O)[C@H]([C@@:20](CCC1=O)(O)[OH:10])CCc2cccc(c2)OC 10=20;20,21=21
9004

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t12\t2; 11\tsigma\t32\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1C[C@@]2([C@@H](C(=O)CC[C@]2([C:21]1=[O:20])C)CCc3cccc(c3)OC)O.[OH-:10]>>[H-:23].C[C@@]12CCC(=O)[C@H]([C@]1(C[CH:22]=[C:21]2[O:20][OH:10])O)CCc3cccc(c3)OC 10=20;20,21=21,22;22,23=23
9004

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C C[C@@]12CCC(=O)[C@H]([C@:21]1(CCC2=O)[OH:20])CCc3cccc(c3)OC.[OH-:10]>>C[C@@]12CCC(=O)[C@H]([C@-:21]1CCC2=O)CCc3cccc(c3)OC.[OH:20][OH:10] 10=20;20,21=21
9004

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '44\tsigma\t21\t2; 20\tsigma\t43\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][c:22]1cc(cc([c:21]1[H:20])OC)CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)O)C.[OH-:10]>>[H-:23].[H:20][OH:10].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3c[c:22][c:21]c(c3)OC 10=20;20,21=21,22;22,23=23
9004

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '46\tsigma\t25\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]Oc1cccc(c1)CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)O)C.[OH-:10]>>[H:20][OH:10].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cccc(c3)O[CH2-:21] 10=20;20,21=21
9004

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('43\tsigma\t20\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1cc(cc(c1)OC)CC[C@@:21]2([C:22](=[O:23])CC[C@@]3([C@@]2(CCC3=O)O)C)[H:20].[OH-]>>[H:10][H:20].C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3c[c+:11]cc(c3)OC)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9004

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@]12CC[C:21](=O)[C@@H:20]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>C[C@@]1(C(=O)CC[C@]12[C@@H:20]([O:10]2)CCc3cccc(c3)OC)CC[C-:21]=O.O 10=20;20,21=21
9007

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21]1(C(=O)CC[C@@]2([C@@]1(CCC2=O)[O-:10])C)CCc3cccc(c3)OC.O>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@-:21]2CCc3cccc(c3)OC)C.O 10=20;20,21=21
9007

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tsigma\t10\t2; 12\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(C(=O)CC[C@@:23]2([C@@:22]1(CCC2=O)[O-:10])C)CCc3cccc(c3)OC.O>>[H:20][O:10][C@:22]1=[C@:21](C(=O)CC[C@@-:23](C(=O)CC1)C)CCc2cccc(c2)OC.O 10=20;20,21=21,22;22,23=23
9007

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@]12CCC(=O)[C@@H]([C@]1(C[CH2:21][C:20]2=O)[O-:10])CCc3cccc(c3)OC.O>>C[C@@]12CCC(=O)[C@@H]([C@@]1([O:10][C:20]2=O)C[CH2-:21])CCc3cccc(c3)OC.O 10=20;20,21=21
9007

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '31\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC(=O)[C@@H]([C@@]2([C@@]1(C(=O)CC2)C)[O-:10])CCc3cccc(c3)OC.O>>[H:20][O:10][C@]12CCC(=O)[C@@]1([CH-:21]CC(=O)[C@@H]2CCc3cccc(c3)OC)C.O 10=20;20,21=21
9007

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '45\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1OC)CC[C@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-:10])C.O>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cc[c-:21]c(c3)OC)C.O 10=20;20,21=21
9007

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tpi\t8\t2; 10\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH:21].C[C@@]12CC[C:11](=[O:10])[C@@H:12]([C@:13]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][O:10][C:11](=[C@H:12]CCc1cccc(c1)OC)CC[C@]2(C(=O)CC[C@+:13]2[O-])C.[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9007

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('15\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(C[CH2:11][C:10]2=O)[O-])CCc3cccc(c3)OC>>[H:20][C:10](=O)[C@@]1(CCC(=O)[C@@H]([C@]1(C[CH2+:11])[O-])CCc2cccc(c2)OC)C.[OH-:21] 10,11=10,20;20,21=21
9007

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '34\tsigma\t14\t2; 9\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@:22]12CCC(=O)[C@@:23]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:10]>>[H:20][OH:10].C[C@-:23]1CCC(=O)[C@@H]([C@@:22](=[O:21])CCC1=O)CCc2cccc(c2)OC 10=20;20,21=21,22;22,23=23
9010

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(C(=O)CC[C@@]2([C@@:22]1([CH2:23]CC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]1(CCC(=O)[C@@:21](=[C@:22]1O)CCc2cccc(c2)OC)C(=O)C[CH2-:23] 10=20;20,21=21,22;22,23=23
9010

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t32\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1C[C@@]2([C@H](C(=O)CC[C@]2(C1=O)C)CCc3cccc(c3)OC)O.[OH-:10]>>[H-:21].C[C@@]12CCC(=O)[C@@H]([C@]1(C[CH:20](C2=O)[OH:10])O)CCc3cccc(c3)OC 10=20;20,21=21
9010

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tpi\t18\t2; 17\tsigma\t40\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-H [H:23][CH:22](C[C@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)O)C)[c:21]3cccc([cH:20]3)OC.[OH-:10]>>[H-:23].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)C[CH:22]=[c:21]=cc=cc(=[cH:20][OH:10])OC 10=20;20,21=21,22;22,23=23
9010

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tpi\t23\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CC[c:20]3cccc([cH:21]3)OC.[OH-:10]>>[cH-:21]=c(c=cc=[c:20](CC[C@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)O)C)[OH:10])OC 10=20;20,21=21
9010

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tpi\t19\t2; 18\tpi\t23\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CC[c:22]3[cH:21][cH:20]cc([cH:23]3)OC.[OH-:10]>>[cH-:23]=c(c=[cH:20][OH:10])OC.[cH:21]=[c:22]CC[C@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)O)C 10=20;20,21=21,22;22,23=23
9010

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '45\tsigma\t23\t2; 18\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[c:22]([cH:23]ccc1OC)CC[C@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)O)C.[OH-:10]>>[H:20][OH:10].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CC[c:22]3[cH-:23]ccc([c:21]3)OC 10=20;20,21=21,22;22,23=23
9010

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t42\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1CC[C@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)O)C)OC.[OH-:10]>>[H-:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3cc(cc[c:20]3[OH:10])OC 10=20;20,21=21
9010

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '38\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](Cc1cccc(c1)OC)[C@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)O)C.[OH-:10]>>[H:20][OH:10].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)[CH-:21]Cc3cccc(c3)OC 10=20;20,21=21
9010

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '44\tsigma\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1OC)CC[C@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)O)C.[OH-:10]>>[H:20][OH:10].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3cc[c-:21]c(c3)OC 10=20;20,21=21
9010

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tpi\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
π_C=O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CC[C:10]2=[O:11])O)C)CCc3cccc(c3)OC.[OH-]>>[H:20][C:10]1(CC[C@]2([C@]1(CC[C:22](=[C@@:21]2CCc3cccc(c3)OC)[O-:23])C)O)[O+:11].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9010

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('21\tpi\t22\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cc[cH:10][c:11](c3)OC.[OH-]>>[H:20][cH:10]=cc=c(c=[c+:11]OC)CC[C@:21]1=[C:22](CC[C@@]2([C@@]1(CCC2=O)O)C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9010

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('42\tsigma\t19\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1ccc(cc1CC[C@:21]2([C:22](=[O:23])CC[C@@]3([C@@]2(CCC3=O)O)C)[H:20])OC.[OH-]>>[H:20][H:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cc(cc[c+:11]3)OC)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9010

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t2\t2; 3\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]12CCC(=O)[C@H]([C@@]1(CC[C:23]2=O)[O-:10])CCc3cccc(c3)OC.O>>[H:20][O:10][C@@]1([C@@H](C(=O)CC[C@@:22]1=[CH2:21])CCc2cccc(c2)OC)CC[C-:23]=O.O 10=20;20,21=21,22;22,23=23
9013

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '37\tsigma\t14\t2; 15\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1C[C@]2([C@@H](C(=O)CC[C@:23]2([C:22]1=O)C)CCc3cccc(c3)OC)[O-:10].O>>[H:20][O:10][C@@]1([C@@H](C(=O)CC[C@@-:23]1C)CCc2cccc(c2)OC)C[CH:21]=[C:22]=O.O 10=20;20,21=21,22;22,23=23
9013

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CC[c:21]3[cH:20]ccc(c3)OC.O>>C[C@@]12CCC(=O)[C@@H]3[C@@]1(CCC2=O)[O:10][cH:20]4ccc(c[c-:21]4CC3)OC.O 10=20;20,21=21
9013

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t45\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1OC)CC[C@@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)[O-:10])C.O>>[H-:21].C[C@@]12CCC(=O)[C@@H]3[C@@]1(CCC2=O)[O:10][c:20]4ccc(cc4OC)CC3.O 10=20;20,21=21
9013

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_O-C C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)[O:20][CH3:21].O>>[CH3-:21].C[C@@]12CCC(=O)[C@@H]3[C@@]1(CCC2=O)[O:10][O:20]c4cccc(c4)CC3.O 10=20;20,21=21
9013

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '31\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC(=O)[C@H]([C@]2([C@@]1(C(=O)CC2)C)[O-:10])CCc3cccc(c3)OC.O>>[H:20][O:10][C@@]12CCC(=O)[C@@]1([CH-:21]CC(=O)[C@H]2CCc3cccc(c3)OC)C.O 10=20;20,21=21
9013

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('4\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@:11]12[CH2:10]CC(=O)[C@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][CH2:10]CC(=O)[C@@H](CCc1cccc(c1)OC)[C@@]2(CCC(=O)[C@@+:11]2C)[O-].[OH-:21] 10,11=10,20;20,21=21
9013

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@:10]1([CH2:11]CC2=O)[O-])CCc3cccc(c3)OC>>[H:20][C@@:10]1([C@@H](C(=O)CC[C@@]1(C)C(=O)C[CH2+:11])CCc2cccc(c2)OC)[O-].[OH-:21] 10,11=10,20;20,21=21
9013

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t1\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@:10]1(CCC2=O)[O-:11])CCc3cccc(c3)OC>>[H:20][C@@:10]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21].[O:11] 10,11=10,20;20,21=21
9013

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('23\tsigma\t24\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])CCc3ccc[c:10]([cH:11]3)OC>>[H:20][c:10]1(cccc([cH+:11]1)CC[C@@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)[O-])C)OC.[OH-:21] 10,11=10,20;20,21=21
9013

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C C[C@@]12CCC(=O)[C@H]([C@@:21]1(CCC2=O)[OH:20])CCc3cccc(c3)OC.[OH-:10]>>C[C@@]12CCC(=O)[C@H]([C@@-:21]1CCC2=O)CCc3cccc(c3)OC.[OH:20][OH:10] 10=20;20,21=21
9016

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t20\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3c[cH:21][cH:20]c(c3)OC.[OH-:10]>>C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3c[cH-:21][cH:20](c(c3)OC)[OH:10] 10=20;20,21=21
9016

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tpi\t22\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3cc[cH:20][c:21](c3)OC.[OH-:10]>>C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc(=cc=[cH:20][OH:10])c=[c-:21]OC 10=20;20,21=21
9016

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '45\tsigma\t23\t2; 22\tpi\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1c(cc[cH:23][c:22]1OC)CC[C@@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)O)C.[OH-:10]>>[H:20][OH:10].[cH-:23]=cc=c([c:21]=[c:22]OC)CC[C@@H]1C(=O)CC[C@@]2([C@]1(CCC2=O)O)C 10=20;20,21=21,22;22,23=23
9016

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t12\t2; 8\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])C[CH2:13][C@@:12]2([C@]1(CC[C:11]2=[O:10])O)C)CCc3cccc(c3)OC.[OH-]>>[H:20][O:10][C:11]1=[C@@:12]([C@@](CC1)([C@@:21](=[C:22](C[CH2+:13])[O-:23])CCc2cccc(c2)OC)O)C.[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9016

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('18\tsigma\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)C[CH2:11][c:10]3cccc(c3)OC.[OH-]>>[H:20][c:10]1cccc(c1)OC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)C[CH2+:11])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9016

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>[H-:21].COc1cccc(c1)CC[C@H]2C(=O)CC[C@]34[C@]2(CCC3=O)[O:10][CH2:20]4.O 10=20;20,21=21
9019

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tpi\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C C[C@@]12CC[C:21](=[O:20])[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>C[C@@]12CC[C-:21]3[C@@H]([C@@]1(CCC2=O)[O:10][O:20]3)CCc4cccc(c4)OC.O 10=20;20,21=21
9019

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20]1(C(=O)CC[C@@]2([C@]1(CCC2=O)[O-:10])C)CCc3cccc(c3)OC.O>>[H-:21].C[C@@]12CCC(=O)[C@:20]3([C@]1([O:10]3)CCC2=O)CCc4cccc(c4)OC.O 10=20;20,21=21
9019

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '35\tsigma\t13\t2; 12\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@]2([C@@:22]1([C@H:23](C(=O)CC2)CCc3cccc(c3)OC)[O-:10])C.O>>[H:20][O:10][C@:22]1=[CH:21]CC(=O)[C@]1(C)CCC(=O)[C@H-:23]CCc2cccc(c2)OC.O 10=20;20,21=21,22;22,23=23
9019

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@:21]12CCC(=O)[C@@H]([C@@:20]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>C[C@-:21]1CCC(=O)[C@@H]([C@:20](=[O:10])CCC1=O)CCc2cccc(c2)OC.O 10=20;20,21=21
9019

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tpi\t15\t2; 14\tsigma\t37\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1C[C@]2([C@H](C(=O)CC[C@]2([C:21]1=[O:20])C)CCc3cccc(c3)OC)[O-:10].O>>[H-:23].C[C@@]12CCC(=O)[C@@H]([C@]13C[CH:22]=[C:21]2[O:20][O:10]3)CCc4cccc(c4)OC.O 10=20;20,21=21,22;22,23=23
9019

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '39\tsigma\t17\t2; 18\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][c:23]1cccc(c1)OC)[C@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)[O-:10])C.O>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2[CH:21]=[CH2:22])C.COc1ccc[c-:23]c1.O 10=20;20,21=21,22;22,23=23
9019

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t23\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_O-C C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3ccc[c:21](c3)[O:20]C.O>>C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O:10][O:20]C)CCc3ccc[c-:21]c3.O 10=20;20,21=21
9019

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].[CH3:11][C@@:10]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][C@@:10]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC.[CH3+:11].[OH-:21] 10,11=10,20;20,21=21
9019

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('16\tpi\t15\t2; 3\tsigma\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH:21].C[C@@:12]12[CH2:13]CC(=O)[C@@H]([C@@]1(CC[C:11]2=[O:10])[O-])CCc3cccc(c3)OC>>[H:20][O:10][C:11]1=[C@@:12]([C@@](CC1)([C@@H](CCc2cccc(c2)OC)C(=O)C[CH2+:13])[O-])C.[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9019

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:10006][O:10007][H:10027].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10006\tsigma\t10007\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.O.[OH-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH:11].[H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:10][H:20].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC.[OH-:21].[OH+:11] 10,11=10,20;20,21=21
9021

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '38\tsigma\t16\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](Cc1cccc(c1)OC)[C@:22]2(C(=O)CC[C@@]3([C@]2(CCC3=O)O)C)[H:23].[OH-:10]>>[H-:23].[H:20][OH:10].C[C@@]12CCC(=O)[C@@:22](=[CH:21]Cc3cccc(c3)OC)[C@@]1(CCC2=O)O 10=20;20,21=21,22;22,23=23
9022

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@@]12C[CH2:21][C:20](=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-:10]>>C[C@@]1(C(=O)CC[C@]1([C@@H](CCc2cccc(c2)OC)[C:20](=O)[OH:10])O)C[CH2-:21] 10=20;20,21=21
9022

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][C@@:20]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-:10]>>[CH3-:21].COc1cccc(c1)CC[C@H]2C(=O)CC[C@:20]3([C@]2(CCC3=O)O)[OH:10] 10=20;20,21=21
9022

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '32\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@:23]2([C@H](C(=O)CC[C@]2(C1=O)C)CCc3cccc(c3)OC)O.[OH-:10]>>[H:20][OH:10].C[C@]1(CCC(=O)[C@@H]([C@@-:23]1O)CCc2cccc(c2)OC)C(=O)[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
9022

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '32\tsigma\t11\t2; 12\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1C[C@]2([C@H](C(=O)CC[C@:23]2([C:22]1=O)C)CCc3cccc(c3)OC)O.[OH-:10]>>[H:20][OH:10].C[C@-:23]1CCC(=O)[C@@H]([C@@]1(C[CH:21]=[C:22]=O)O)CCc2cccc(c2)OC 10=20;20,21=21,22;22,23=23
9022

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t35\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20][C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-:10]>>[H-:21].COc1cccc(c1)CC[C@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)O)[CH2:20][OH:10] 10=20;20,21=21
9022

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@:10]1([CH2:11]CC2=O)O)C)CCc3cccc(c3)OC.[OH-]>>[H:20][C@@:10]1([C@:21](=[C:22](CC[C@@]1(C)C(=O)C[CH2+:11])[O-:23])CCc2cccc(c2)OC)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9022

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CC[C:11]2=[O:10])O)C)CCc3cccc(c3)OC.[OH-]>>[H:20][O:10][C+:11]1CC[C@@]2([C@]1(CC[C:22](=[C@@:21]2CCc3cccc(c3)OC)[O-:23])C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9022

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tsp2\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=[O:10])O)C)CCc3cccc(c3)OC.[OH-]>>[H:20][O+:10]=C1CC[C@@]2([C@]1(CC[C:22](=[C@@:21]2CCc3cccc(c3)OC)[O-:23])C)O.[OH-] 10=20;20,21=21,22;22,23=23
9022

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)[CH2:11][CH2:10]c3cccc(c3)OC.[OH-]>>[H:20][CH2:10]c1cccc(c1)OC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)[CH2+:11])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9022

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('23\tpi\t18\t2; 17\tsigma\t40\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_C-C > σ^*_H-C > π^*_C=O [H:13][CH:12](C[C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)[H:20])[c:11]3cccc([cH:10]3)OC.[OH-]>>[H+:13].[H:20][cH:10]=c(c=cc=[c:11]=[CH:12]C[C@:21]1=[C:22](CC[C@@]2([C@]1(CCC2=O)O)C)[O-:23])OC.[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9022

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('23\tsigma\t22\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3ccc[c:11]([cH:10]3)OC.[OH-]>>[H:20][cH:10]1c(ccc[c+:11]1OC)CC[C@:21]2=[C:22](CC[C@@]3([C@]2(CCC3=O)O)C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9022

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tpi\t8\t2; 5\tsigma\t33\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1C[C@@]2(C(=O)CC[C@@]2([C@@H]([C:21]1=[O:20])CCc3cccc(c3)OC)[O-:10])C.O>>[H-:23].C[C@]12C[CH:22]=[C:21]3[C@H]([C@]1(CCC2=O)[O:10][O:20]3)CCc4cccc(c4)OC.O 10=20;20,21=21,22;22,23=23
9025

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '35\tsigma\t13\t2; 12\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@@:23]2([C@:22]1([C@@H](C(=O)CC2)CCc3cccc(c3)OC)[O-:10])C.O>>[H:20][O:10][C@@:22]1=[CH:21]CC(=O)[C@@-:23](CCC(=O)[C@H]1CCc2cccc(c2)OC)C.O 10=20;20,21=21,22;22,23=23
9025

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CC[c:20]3[cH:21]ccc(c3)OC.O>>C[C@]12CCC(=O)[C@@H]3[C@]1(CCC2=O)[O:10][c:20]4([cH-:21]ccc(c4)OC)CC3.O 10=20;20,21=21
9025

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '47\tsigma\t26\t2; 25\tsigma\t23\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH2:21][O:22][c:23]1cccc(c1)CC[C@@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)[O-:10])C.O>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3ccc[c-:23]c3)C.[CH2:21]=[O:22].O 10=20;20,21=21,22;22,23=23
9025

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '44\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1cc(cc(c1)OC)CC[C@@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)[O-:10])C.O>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3c[c-:21]cc(c3)OC)C.O 10=20;20,21=21
9025

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@:10]1([CH2:11]CC2=O)[O-])CCc3cccc(c3)OC>>[H:20][C@:10]1([C@@H](C(=O)CC[C@]1(C)C(=O)C[CH2+:11])CCc2cccc(c2)OC)[O-].[OH-:21] 10,11=10,20;20,21=21
9025

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('23\tpi\t22\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-])CCc3cc[cH:11][c:10](c3)OC>>[H:20][c:10](=cc(=cc=[cH+:11])CC[C@@H]1C(=O)CC[C@]2([C@@]1(CCC2=O)[O-])C)OC.[OH-:21] 10,11=10,20;20,21=21
9025

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@]12[CH2:20][CH2:21]C(=O)[C@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-:10]>>C[C@]1(C(=O)CC[C@@]1([C@H](CCc2cccc(c2)OC)C(=O)[CH2-:21])O)[CH2:20][OH:10] 10=20;20,21=21
9028

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '32\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@@:23]2([C@@H](C(=O)CC[C@@]2(C1=O)C)CCc3cccc(c3)OC)O.[OH-:10]>>[H:20][OH:10].C[C@@]1(CCC(=O)[C@H]([C@-:23]1O)CCc2cccc(c2)OC)C(=O)[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
9028

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t35\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20][C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-:10]>>[H-:21].COc1cccc(c1)CC[C@@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)O)[CH2:20][OH:10] 10=20;20,21=21
9028

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tpi\t19\t2; 18\tpi\t23\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CC[c:22]3[cH:21][cH:20]cc([cH:23]3)OC.[OH-:10]>>[cH-:23]=c(c=[cH:20][OH:10])OC.[cH:21]=[c:22]CC[C@@H]1C(=O)CC[C@]2([C@@]1(CCC2=O)O)C 10=20;20,21=21,22;22,23=23
9028

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tpi\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3[cH:21][cH:20]cc(c3)OC.[OH-:10]>>[cH-:21]=c(c=c(c=[cH:20][OH:10])OC)CC[C@@H]1C(=O)CC[C@]2([C@@]1(CCC2=O)O)C 10=20;20,21=21
9028

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tpi\t22\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cc[cH:20][c:21](c3)OC.[OH-:10]>>C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc(=cc=[cH:20][OH:10])c=[c-:21]OC 10=20;20,21=21
9028

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])[CH2:10][CH2:11][C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-]>>[H:20][CH2:10][C:22](=[C@@:21](CCc1cccc(c1)OC)[C@]2(CCC(=O)[C@@]2(C)[CH2+:11])O)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9028

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:10049][O-:10005].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10049\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-].[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23].[OH-] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O-:20].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-:10]>>[H-:21].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC.[OH:10][O-:20] 10=20;20,21=21
9029

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '31\tsigma\t4\t2; 3\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@@H]([C@@]2([C@:22]1(C(=O)CC2)[CH3:23])[O-:10])CCc3cccc(c3)OC.O>>[H:20][O:10][C@]12CCC(=O)[C@@:22]1=[CH:21]CC(=O)[C@@H]2CCc3cccc(c3)OC.[CH3-:23].O 10=20;20,21=21,22;22,23=23
9031

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t2\t2; 3\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@:22]12CCC(=O)[C@@H]([C@]1(CC[C:23]2=O)[O-:10])CCc3cccc(c3)OC.O>>[H:20][O:10][C@]1([C@H](C(=O)CC[C@:22]1=[CH2:21])CCc2cccc(c2)OC)CC[C-:23]=O.O 10=20;20,21=21,22;22,23=23
9031

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@]12[CH2:21][CH2:20]C(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>C[C@]1(C(=O)CC[C@]12[C@H](C(=O)[CH2:20][O:10]2)CCc3cccc(c3)OC)[CH2-:21].O 10=20;20,21=21
9031

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@]12CCC(=O)[C@@H:21]([C@:20]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>C[C@@]1([C@:20](=[O:10])CCC1=O)CCC(=O)[C@H-:21]CCc2cccc(c2)OC.O 10=20;20,21=21
9031

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tsigma\t37\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1C[C@@]2([C@H](C(=O)CC[C@@]2(C1=O)C)CCc3cccc(c3)OC)[O-:10].O>>[H-:21].C[C@]12CCC(=O)[C@@H]([C@@]13C[CH:20](C2=O)[O:10]3)CCc4cccc(c4)OC.O 10=20;20,21=21
9031

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '41\tsigma\t18\t2; 17\tsigma\t39\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](c1cccc(c1)OC)[CH:22]([H:23])[C@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)[O-:10])C.O>>[H-:23].[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2[CH:22]=[CH:21]c3cccc(c3)OC)C.O 10=20;20,21=21,22;22,23=23
9031

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tpi\t20\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3[cH:21][cH:20]cc(c3)OC.O>>[cH-:21]=c1cc(c[cH:20][O:10][C@]23CCC(=O)[C@]2(CCC(=O)[C@@H]3CC1)C)OC.O 10=20;20,21=21
9031

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '44\tsigma\t21\t2; 22\tpi\t23\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1cc(c[c:23]([cH:22]1)OC)CC[C@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)[O-:10])C.O>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc(=c[c:21]=[cH:22])c=[c-:23]OC)C.O 10=20;20,21=21,22;22,23=23
9031

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '33\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1C[C@@]2(C(=O)CC[C@@]2([C@H](C1=O)CCc3cccc(c3)OC)[O-:10])C.O>>[H:20][O:10][C@]12CCC(=O)[C@]1(C[CH-:21]C(=O)[C@@H]2CCc3cccc(c3)OC)C.O 10=20;20,21=21
9031

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('18\tsigma\t17\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])[CH2:11][CH2:10]c3cccc(c3)OC>>[H:20][CH2:10]c1cccc(c1)OC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])[CH2+:11].[OH-:21] 10,11=10,20;20,21=21
9031

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][C@@:22]1([C:21](=[O:20])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H-:23].C[C@]12CC[C:21](=[C@:22]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
9034

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t7\t2; 6\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C:23](=O)[C@@H]([C@@]2([C@]1(C(=O)CC2)C)O)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]1(C(=O)CC[C@@]1([C@@H](CCc2cccc(c2)OC)[C-:23]=O)O)[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
9034

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t12\t2; 8\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C C[C@:22]12[CH2:23]CC(=O)[C@@H]([C@]1(CC[C:21]2=[O:20])O)CCc3cccc(c3)OC.[OH-:10]>>C[C@@:22]1=[C:21](CC[C@@]1([C@@H](CCc2cccc(c2)OC)C(=O)C[CH2-:23])O)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
9034

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@]12CCC(=O)[C@@H]([C@:21]1([CH2:20]CC2=O)O)CCc3cccc(c3)OC.[OH-:10]>>C[C@@]1(CCC(=O)[C@@H]([C@-:21]1O)CCc2cccc(c2)OC)C(=O)C[CH2:20][OH:10] 10=20;20,21=21
9034

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CC[c:20]3[cH:21]ccc(c3)OC.[OH-:10]>>C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CC[c:20]3([cH-:21]ccc(c3)OC)[OH:10] 10=20;20,21=21
9034

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t42\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1CC[C@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)O)C)OC.[OH-:10]>>[H-:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3cc(cc[c:20]3[OH:10])OC 10=20;20,21=21
9034

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t20\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3c[cH:21][cH:20]c(c3)OC.[OH-:10]>>C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3c[cH-:21][cH:20](c(c3)OC)[OH:10] 10=20;20,21=21
9034

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tpi\t23\t2; 22\tsigma\t24\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-O C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CC[c:20]3ccc[c:22]([cH:21]3)[O:23]C.[OH-:10]>>[cH:21]=[c:22]c=cc=[c:20](CC[C@H]1C(=O)CC[C@]2([C@@]1(CCC2=O)O)C)[OH:10].C[O-:23] 10=20;20,21=21,22;22,23=23
9034

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t22\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3ccc[c:21]([cH:20]3)OC.[OH-:10]>>C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3ccc[c-:21]([cH:20]3[OH:10])OC 10=20;20,21=21
9034

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '24\tsigma\t22\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3ccc[c:21](c3)[O:20]C.[OH-:10]>>C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3ccc[c-:21]c3.C[O:20][OH:10] 10=20;20,21=21
9034

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@:10]1(CCC2=O)[OH:11])C)CCc3cccc(c3)OC.[OH-]>>[H:20][C@:10]12CCC(=O)[C@]1(CC[C:22](=[C@@:21]2CCc3cccc(c3)OC)[O-:23])C.[OH-].[OH+:11] 10,11=10,20;20,21=21,22;22,23=23
9034

---

[H:10043][c:10020]1[c:10019]([c:10018]([c:10023]([c:10022]([c:10021]1[H:10044])[O:10024][C:10025]([H:10046])([H:10047])[H:10048])[H:10045])[C:10017]([H:10040])([H:10041])[C:10016]([H:10038])([H:10039])[C@:10003]2([C:10001](=[O:10002])[C:10006]([C:10007]([C@:10008]3([C@@:10009]2([C:10010]([C:10011]([C:10012]3=[O:10013])([H:10032])[H:10033])([H:10030])[H:10031])[O:10014][H:10034])[C:10015]([H:10035])([H:10036])[H:10037])([H:10028])[H:10029])([H:10026])[H:10027])[H:10004])[H:10042].[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10016\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.C[C@]12CC[C:11](=[O:10])[C@@H:12]([C@]1(CCC2=O)O)[CH2:13]Cc3cccc(c3)OC.[OH-]>>[H:20][O:10][C:11]1=[C@H:12][C@]2(CCC(=O)[C@]2(CC1)C)O.C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23].COc1cccc(c1)C[CH2+:13].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9036

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@]12[CH2:20][CH2:21]C(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>C[C@]12[CH2:20][O:10][C@]1(CCC2=O)[C@H](CCc3cccc(c3)OC)C(=O)[CH2-:21].O 10=20;20,21=21
9037

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@:20]1(C(=O)CC[C@]2([C@]1(CCC2=O)[O-:10])C)CCc3cccc(c3)OC.O>>[H-:21].C[C@]12CCC(=O)[C@@:20]3([C@]1([O:10]3)CCC2=O)CCc4cccc(c4)OC.O 10=20;20,21=21
9037

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tsigma\t10\t2; 12\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(C(=O)CC[C@:23]2([C@:22]1(CCC2=O)[O-:10])C)CCc3cccc(c3)OC.O>>[H:20][O:10][C@@:22]1=[C@@:21](C(=O)CC[C@-:23](C(=O)CC1)C)CCc2cccc(c2)OC.O 10=20;20,21=21,22;22,23=23
9037

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '45\tsigma\t22\t2; 21\tsigma\t44\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][c:22]1cc(cc([c:21]1[H:20])OC)CC[C@@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-:10])C.O>>[H-:23].[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3c[c:22][c:21]c(c3)OC)C.O 10=20;20,21=21,22;22,23=23
9037

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t45\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1OC)CC[C@@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-:10])C.O>>[H-:21].C[C@]12CCC(=O)[C@@H]3[C@@]1(CCC2=O)[O:10][c:20]4ccc(cc4OC)CC3.O 10=20;20,21=21
9037

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '46\tsigma\t24\t2; 23\tpi\t22\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1c(cc[cH:23][c:22]1OC)CC[C@@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-:10])C.O>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc(=cc=[cH-:23])[c:21]=[c:22]OC)C.O 10=20;20,21=21,22;22,23=23
9037

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '24\tpi\t19\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CC[c:21]3cccc([cH:20]3)OC.O>>C[C@]12CCC(=O)[C@@H]3[C@@]1(CCC2=O)[O:10][cH:20]c(ccc[c-:21]CC3)OC.O 10=20;20,21=21
9037

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@:11]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O-:10].C[C@]12CCC(=O)[C@H]([C@@+:11]1CCC2=O)CCc3cccc(c3)OC.[OH-:21] 10,11=10,20;20,21=21
9037

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('24\tpi\t19\t2; 20\tpi\t21\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])CC[c:11]3[cH:12][cH:13]cc([cH:10]3)OC>>[H:20][cH:10]=c(c=[cH+:13])OC.[cH:12]=[c:11]CC[C@@H]1C(=O)CC[C@]2([C@]1(CCC2=O)[O-])C.[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9037

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('25\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)[O:10]C>>[H:20][O+:10](C)c1cccc(c1)CC[C@@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-])C.[OH-:21] 10=20;20,21=21
9037

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('39\tsigma\t17\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](Cc1cccc(c1)OC)[C@@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-])C.[H:20][OH:21]>>[H:10][H:20].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])[CH+:11]Cc3cccc(c3)OC.[OH-:21] 10,11=10,20;20,21=21
9037

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t38\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](Cc1cccc(c1)OC)[C@@H]2C(=O)CC[C@]3([C@]2(CCC3=O)O)C.[OH-:10]>>[H-:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)[CH:20](Cc3cccc(c3)OC)[OH:10] 10=20;20,21=21
9040

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3c[cH:20][cH:21]c(c3)OC.[OH-:10]>>C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3c[cH:20]([cH-:21]c(c3)OC)[OH:10] 10=20;20,21=21
9040

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tpi\t21\t2; 20\tsigma\t43\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1cc(c[c:20]([cH:21]1)OC)CC[C@@H]2C(=O)CC[C@]3([C@]2(CCC3=O)O)C.[OH-:10]>>[H-:23].[cH:21]=[c:22]c=c(c=[c:20]([OH:10])OC)CC[C@@H]1C(=O)CC[C@]2([C@]1(CCC2=O)O)C 10=20;20,21=21,22;22,23=23
9040

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tpi\t23\t2; 22\tsigma\t24\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-O C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CC[c:20]3ccc[c:22]([cH:21]3)[O:23]C.[OH-:10]>>[cH:21]=[c:22]c=cc=[c:20](CC[C@@H]1C(=O)CC[C@]2([C@]1(CCC2=O)O)C)[OH:10].C[O-:23] 10=20;20,21=21,22;22,23=23
9040

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])[CH2:10][CH2:11][C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-]>>[H:20][CH2:10][C:22](=[C@@:21](CCc1cccc(c1)OC)[C@@]2(CCC(=O)[C@@]2(C)[CH2+:11])O)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9040

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@:10]2([C@]1(CCC2=O)O)[CH3:11])CCc3cccc(c3)OC.[OH-]>>[H:20][C@:10]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23].[CH3+:11].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9040

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(C[CH2:10][C:11]2=O)O)C)CCc3cccc(c3)OC.[OH-]>>[H:20][CH2:10]C[C@]1([C@@:21](=[C:22](CC[C@]1(C)[C+:11]=O)[O-:23])CCc2cccc(c2)OC)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9040

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tpi\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
π_C=O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CC[C:10]2=[O:11])O)C)CCc3cccc(c3)OC.[OH-]>>[H:20][C:10]1(CC[C@@]2([C@@]1(CC[C:22](=[C@:21]2CCc3cccc(c3)OC)[O-:23])C)O)[O+:11].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9040

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('38\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](Cc1cccc(c1)OC)[C@@:21]2([C:22](=[O:23])CC[C@]3([C@]2(CCC3=O)O)C)[H:20].[OH-]>>[H:10][H:20].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)[CH+:11]Cc3cccc(c3)OC)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9040

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>[H-:21].COc1cccc(c1)CC[C@H]2C(=O)CC[C@@]34[C@]2(CCC3=O)[O:10][CH2:20]4.O 10=20;20,21=21
9043

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@]12[CH2:20][CH2:21]C(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>C[C@]12[CH2:20][O:10][C@]1(CCC2=O)[C@@H](CCc3cccc(c3)OC)C(=O)[CH2-:21].O 10=20;20,21=21
9043

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '37\tsigma\t14\t2; 13\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@:23]2([C@H](C(=O)CC[C@@]2(C1=O)C)CCc3cccc(c3)OC)[O-:10].O>>[H:20][O:10][C@-:23]1[C@H](C(=O)CC[C@]1(C)C(=O)[CH:21]=[CH2:22])CCc2cccc(c2)OC.O 10=20;20,21=21,22;22,23=23
9043

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '46\tsigma\t24\t2; 19\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1[c:22](cccc1OC)[CH2:23]C[C@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-:10])C.O>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2C[CH2-:23])C.COc1ccc[c:22][c:21]1.O 10=20;20,21=21,22;22,23=23
9043

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tpi\t24\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CC[c:20]3cccc([cH:21]3)OC.O>>[cH-:21]=c(c=cc=[c:20]1CC[C@H]2C(=O)CC[C@]3([C@@]2([O:10]1)CCC3=O)C)OC.O 10=20;20,21=21
9043

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '45\tsigma\t22\t2; 23\tsigma\t24\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc([cH:23][c:22]1OC)CC[C@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-:10])C.O>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CC[c]3[cH-:23][c:22]([c:21]cc3)OC)C.O 10=20;20,21=21,22;22,23=23
9043

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t47\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]Oc1cccc(c1)CC[C@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-:10])C.O>>[H-:21].C[C@]12CCC(=O)[C@H]3[C@@]1(CCC2=O)[O:10][CH2:20]Oc4cccc(c4)CC3.O 10=20;20,21=21
9043

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)[CH2-:21].O 10=20;20,21=21
9043

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '31\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC(=O)[C@@H]([C@]2([C@]1(C(=O)CC2)C)[O-:10])CCc3cccc(c3)OC.O>>[H:20][O:10][C@@]12CCC(=O)[C@]1([CH-:21]CC(=O)[C@@H]2CCc3cccc(c3)OC)C.O 10=20;20,21=21
9043

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].[CH3:10][C@:11]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][CH3:10].COc1cccc(c1)CC[C@H]2C(=O)CC[C@+:11]3[C@]2(CCC3=O)[O-].[OH-:21] 10,11=10,20;20,21=21
9043

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t28\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH2:10][C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC.[H:20][OH:21]>>[H+:11].[H:20][CH2:10][C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC.[OH-:21] 10,11=10,20;20,21=21
9043

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('19\tsigma\t20\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CC[c:10]3[cH:11]ccc(c3)OC>>[H:20][c:10]1(cc(cc[cH+:11]1)OC)CC[C@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-])C.[OH-:21] 10,11=10,20;20,21=21
9043

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][C@@:20]1(C(=O)CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H-:21].C[C@]12CCC(=O)[C@:20]([C@@]1(CCC2=O)O)(CCc3cccc(c3)OC)[OH:10] 10=20;20,21=21
9046

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@]12[CH2:20][CH2:21]C(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-:10]>>C[C@]1(C(=O)CC[C@]1([C@@H](CCc2cccc(c2)OC)C(=O)[CH2-:21])O)[CH2:20][OH:10] 10=20;20,21=21
9046

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t7\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@@H]([C@:23]2([C@:22]1(C(=O)CC2)C)O)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@:22]1=[CH:21]CC(=O)[C@@H]([C@-:23](CCC1=O)O)CCc2cccc(c2)OC 10=20;20,21=21,22;22,23=23
9046

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '30\tsigma\t10\t2; 9\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@@:23]2([C@@:22]1([C@H](C(=O)CC2)CCc3cccc(c3)OC)O)C.[OH-:10]>>[H:20][OH:10].C[C@@-:23]1CCC(=O)[C@@H]([C@:22](=[CH:21]CC1=O)O)CCc2cccc(c2)OC 10=20;20,21=21,22;22,23=23
9046

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@:21]12CCC(=O)[C@@H]([C@@]1(CC[C:20]2=O)O)CCc3cccc(c3)OC.[OH-:10]>>C[C@@-:21]1CCC(=O)[C@@H]([C@@]1(CC[C:20](=O)[OH:10])O)CCc2cccc(c2)OC 10=20;20,21=21
9046

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tpi\t23\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CC[c:20]3cccc([cH:21]3)OC.[OH-:10]>>[cH-:21]=c(c=cc=[c:20](CC[C@H]1C(=O)CC[C@]2([C@]1(CCC2=O)O)C)[OH:10])OC 10=20;20,21=21
9046

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CC[c:20]3[cH:21]ccc(c3)OC.[OH-:10]>>C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CC[c:20]3([cH-:21]ccc(c3)OC)[OH:10] 10=20;20,21=21
9046

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CC[c:21]3[cH:20]ccc(c3)OC.[OH-:10]>>C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CC[c-:21]3cc(cc[cH:20]3[OH:10])OC 10=20;20,21=21
9046

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '43\tsigma\t20\t2; 19\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][c:23](cc(c1)OC)CC[C@H]2C(=O)CC[C@]3([C@]2(CCC3=O)O)C.[OH-:10]>>[H:20][OH:10].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CC[c-:23]3[cH:22][c:21]cc(c3)OC 10=20;20,21=21,22;22,23=23
9046

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t42\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1CC[C@H]2C(=O)CC[C@]3([C@]2(CCC3=O)O)C)OC.[OH-:10]>>[H-:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cc(cc[c:20]3[OH:10])OC 10=20;20,21=21
9046

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tpi\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CC[c:21]3cccc([cH:20]3)OC.[OH-:10]>>C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CC[c-:21]=cc=cc(=[cH:20][OH:10])OC 10=20;20,21=21
9046

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '32\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1C[C@]2([C@H](C(=O)CC[C@@]2(C1=O)C)CCc3cccc(c3)OC)O.[OH-:10]>>[H:20][OH:10].C[C@]12CCC(=O)[C@@H]([C@@]1(C[CH-:21]C2=O)O)CCc3cccc(c3)OC 10=20;20,21=21
9046

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@:11]1([CH2:10]CC2=O)O)C)CCc3cccc(c3)OC.[OH-]>>[H:20][CH2:10]CC(=O)[C@]1(CC[C:22](=[C@@:21]([C@@+:11]1O)CCc2cccc(c2)OC)[O-:23])C.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9046

---

[H:10043][c:10020]1[c:10019]([c:10018]([c:10023]([c:10022]([c:10021]1[H:10044])[O:10024][C:10025]([H:10046])([H:10047])[H:10048])[H:10045])[C:10017]([H:10040])([H:10041])[C:10016]([H:10038])([H:10039])[C@:10003]2([C:10001](=[O:10002])[C:10006]([C:10007]([C@:10008]3([C@:10009]2([C:10010]([C:10011]([C:10012]3=[O:10013])([H:10032])[H:10033])([H:10030])[H:10031])[O:10014][H:10034])[C:10015]([H:10035])([H:10036])[H:10037])([H:10028])[H:10029])([H:10026])[H:10027])[H:10004])[H:10042].[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][C@@:12]1([C:11](=[O:10])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-]>>[H+:13].[H:20][O:10][C:11]1=[C@@:12]([C@@]2(CCC(=O)[C@]2(CC1)C)O)CCc3cccc(c3)OC.C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9048

---

[H:44][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:45])[O:24][C:25]([H:47])([H:48])[H:49])[H:46])[C:17]([H:41])([H:42])[C:16]([H:39])([H:40])[C:4]([H:37])([H:38])/[C:3](=[C:2](\[H:36])/[C:15]([H:34])([H:35])[C@@:6]2([C:13](=[O:14])[C:12]([C:11]([C:9]2=[O:10])([H:30])[H:31])([H:32])[H:33])[C:5]([H:27])([H:28])[H:29])/[O-:1])[H:43].[H:7][O:8][H:26]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '4\tsigma\t37\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20](CCc1cccc(c1)OC)/[C:11](=[CH:10]/C[C@@]2(C(=O)CCC2=O)C)/[O-:12].O>>[H-:21].C[C@]1(C(=O)CCC1=O)C[CH:10]2[CH:20]([C:11]2=[O:12])CCc3cccc(c3)OC.O 10,11=10,20;12=11;20,21=21
9049

---

[H:44][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:45])[O:24][C:25]([H:47])([H:48])[H:49])[H:46])[C:17]([H:41])([H:42])[C:16]([H:39])([H:40])[C:4]([H:37])([H:38])/[C:3](=[C:2](\[H:36])/[C:15]([H:34])([H:35])[C@@:6]2([C:13](=[O:14])[C:12]([C:11]([C:9]2=[O:10])([H:30])[H:31])([H:32])[H:33])[C:5]([H:27])([H:28])[H:29])/[O-:1])[H:43].[H:7][O:8][H:26]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '17\tsigma\t16\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/C[CH2:21][CH2:20]c2cccc(c2)OC)\[O-:12].O>>C[C@]1(C(=O)CCC1=O)C[CH:10]([CH2:20]c2cccc(c2)OC)[C:11](=[O:12])C[CH2-:21].O 10,11=10,20;12=11;20,21=21
9049

---

[H:44][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:45])[O:24][C:25]([H:47])([H:48])[H:49])[H:46])[C:17]([H:41])([H:42])[C:16]([H:39])([H:40])[C:4]([H:37])([H:38])/[C:3](=[C:2](\[H:36])/[C:15]([H:34])([H:35])[C@@:6]2([C:13](=[O:14])[C:12]([C:11]([C:9]2=[O:10])([H:30])[H:31])([H:32])[H:33])[C:5]([H:27])([H:28])[H:29])/[O-:1])[H:43].[H:7][O:8][H:26]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '21\tpi\t22\t2; 23\tpi\t18\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C > π^*_C-C C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCC[c:23]2cc[cH:20][c:21]([cH:22]2)OC)\[O-:12].O>>[cH:22]=[c:21]OC.C[C@]1(C(=O)CCC1=O)C[CH:10]2[cH:20]cc[c-:23]CCC[C:11]2=[O:12].O 10,11=10,20;12=11;20,21=21,22;22,23=23
9049

---

[H:44][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:45])[O:24][C:25]([H:47])([H:48])[H:49])[H:46])[C:17]([H:41])([H:42])[C:16]([H:39])([H:40])[C:4]([H:37])([H:38])/[C:3](=[C:2](\[H:36])/[C:15]([H:34])([H:35])[C@@:6]2([C:13](=[O:14])[C:12]([C:11]([C:9]2=[O:10])([H:30])[H:31])([H:32])[H:33])[C:5]([H:27])([H:28])[H:29])/[O-:1])[H:43].[H:7][O:8][H:26]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '44\tsigma\t20\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][c:21]1cc(cc(c1)OC)CCC/[C:11](=[CH:10]/C[C@@]2(C(=O)CCC2=O)C)/[O-:12].O>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2c[c-:21]cc(c2)OC.O 10,11=10,20;12=11;20,21=21
9049

---

[H:44][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:45])[O:24][C:25]([H:47])([H:48])[H:49])[H:46])[C:17]([H:41])([H:42])[C:16]([H:39])([H:40])[C:4]([H:37])([H:38])/[C:3](=[C:2](\[H:36])/[C:15]([H:34])([H:35])[C@@:6]2([C:13](=[O:14])[C:12]([C:11]([C:9]2=[O:10])([H:30])[H:31])([H:32])[H:33])[C:5]([H:27])([H:28])[H:29])/[O-:1])[H:43].[H:7][O:8][H:26]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('15\tsigma\t2\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@]1(C(=O)CCC1=O)[CH2:10]/[CH:11]=C(/CCCc2cccc(c2)OC)\[O-]>>[H]/[C+:11]=C(/CCCc1cccc(c1)OC)\[O-].[H:20][CH2:10][C@@]1(C(=O)CCC1=O)C.[OH-:21] 10,11=10,20;20,21=21
9049

---

[H:44][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:45])[O:24][C:25]([H:47])([H:48])[H:49])[H:46])[C:17]([H:41])([H:42])[C:16]([H:39])([H:40])[C:4]([H:37])([H:38])/[C:3](=[C:2](\[H:36])/[C:15]([H:34])([H:35])[C@@:6]2([C:13](=[O:14])[C:12]([C:11]([C:9]2=[O:10])([H:30])[H:31])([H:32])[H:33])[C:5]([H:27])([H:28])[H:29])/[O-:1])[H:43].[H:7][O:8][H:26]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('43\tsigma\t19\t2', '7\tsigma\t8\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.[OH-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1ccc(cc1CCC/C(=C/C[C@@]2(C(=O)CCC2=O)C)/[O-])OC.[H:20][OH:21]>>[H:10][H:20].C[C@]1(C(=O)CCC1=O)C/C=C(/CCCc2cc(cc[c+:11]2)OC)\[O-].[OH-:21] 10,11=10,20;20,21=21
9049

---

[H:10044][c:10020]1[c:10019]([c:10018]([c:10023]([c:10022]([c:10021]1[H:10045])[O:10024][C:10025]([H:10047])([H:10048])[H:10049])[H:10046])[C:10017]([H:10041])([H:10042])[C:10016]([H:10039])([H:10040])[C:10004]([H:10037])([H:10038])/[C:10003](=[C:10002](\[H:10036])/[C:10015]([H:10034])([H:10035])[C@@:10006]2([C:10013](=[O:10014])[C:10012]([C:10011]([C:10009]2=[O:10010])([H:10030])[H:10031])([H:10032])[H:10033])[C:10005]([H:10027])([H:10028])[H:10029])/[O-:10001])[H:10043].[H:44][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:45])[O:24][C:25]([H:47])([H:48])[H:49])[H:46])[C:17]([H:41])([H:42])[C:16]([H:39])([H:40])[C:4]([H:37])([H:38])/[C:3](=[C:2](\[H:36])/[C:15]([H:34])([H:35])[C@@:6]2([C:13](=[O:14])[C:12]([C:11]([C:9]2=[O:10])([H:30])[H:31])([H:32])[H:33])[C:5]([H:27])([H:28])[H:29])/[O-:1])[H:43].[H:7][O:8][H:26]
('2\tpi\t3\t2; 1\tsp3\tNone\t2', '7\tsigma\t8\t2') ('2\tpi\t3\t2; 1\tsp3\tNone\t2', '10003\tsigma\t10001\t2')
n_O > π_C=C > σ^*_H-O [H:20][OH:21].C[C@]1(C(=O)CCC1=O)C/C=C(/CCCc2cccc(c2)OC)\[O-].C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12]>>[H:20][CH:10](C[C@@]1(C(=O)CCC1=O)C)[C:11](=[O:12])CCCc2cccc(c2)OC.C[C@]1(C(=O)CCC1=O)C/C=C(/CCCc2cccc(c2)OC)\[O-].[OH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O C[C@]1(C(=O)CCC1=O)C/C=[C:20](/CCCc2cccc(c2)OC)\[O-:21].C[C@]1(C(=O)CCC1=O)C/[CH:10]=[C:11](/CCCc2cccc(c2)OC)\[O-:12].O>>C[C@]1(C(=O)CCC1=O)C/C=[C:20](/CCCc2cccc(c2)OC)\[CH:10](C[C@@]3(C(=O)CCC3=O)C)[C:11](=[O:12])CCCc4cccc(c4)OC.O.[O-2:21] 10,11=10,20;12=11;20,21=21
9050

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@]1(C(=O)CCC1=O)CCC(=O)CC[CH2:21][c:20]2cccc(c2)OC.[OH-:10]>>C[C@]1(C(=O)CCC1=O)CCC(=O)CC[CH2-:21].COc1ccc[c:20](c1)[OH:10] 10=20;20,21=21
9052

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '33\tsigma\t11\t2; 10\tsigma\t32\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][c:22]1cc(cc([c:21]1[H:20])OC)CCCC(=O)CC[C@@]2(C(=O)CCC2=O)C.[OH-:10]>>[H-:23].[H:20][OH:10].C[C@]1(C(=O)CCC1=O)CCC(=O)CCCc2c[c:22][c:21]c(c2)OC 10=20;20,21=21,22;22,23=23
9052

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tpi\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C C[C@]1(C(=O)CCC1=O)CCC(=O)CCCc2cc[cH:21][c:20](c2)OC.[OH-:10]>>[cH-:21]=cc=c(c=[c:20]([OH:10])OC)CCCC(=O)CC[C@@]1(C(=O)CCC1=O)C 10=20;20,21=21
9052

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '42\tsigma\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1CC(=O)[C@@](C1=O)(C)CCC(=O)CCCc2cccc(c2)OC.[OH-:10]>>[H:20][OH:10].C[C@]1(C(=O)C[CH-:21]C1=O)CCC(=O)CCCc2cccc(c2)OC 10=20;20,21=21
9052

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tpi\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](CC[c:10]1cccc([cH:11]1)OC)[C:22](=[O:23])CC[C@@]2(C(=O)CCC2=O)C.[OH-]>>[H:20][c:10](=cc=cc(=[cH+:11])OC)CC[CH:21]=[C:22](CC[C@@]1(C(=O)CCC1=O)C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9052

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tpi\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1[cH:10][cH:11]cc(c1)OC)[C:22](=[O:23])CC[C@@]2(C(=O)CCC2=O)C.[OH-]>>[H:20][cH:10]=c(c=c(c=[cH+:11])OC)CC[CH:21]=[C:22](CC[C@@]1(C(=O)CCC1=O)C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9052

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tpi\t12\t2; 14\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cc[cH:10][c:11](c1)[O:12][CH3:13])[C:22](=[O:23])CC[C@@]2(C(=O)CCC2=O)C.[OH-]>>[H:20][cH:10]=cc=c(c=[c:11]=[O:12])CC[CH:21]=[C:22](CC[C@@]1(C(=O)CCC1=O)C)[O-:23].[CH3+:13].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9052

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('33\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1ccc(cc1OC)CC[CH:21]([H:20])[C:22](=[O:23])CC[C@@]2(C(=O)CCC2=O)C.[OH-]>>[H:10][H:20].C[C@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cc[c+:11]c(c2)OC)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9052

---

[H:32][c:10]1[c:9]([c:8]([c:13]([c:12]([c:11]1[H:33])[O:14][C:15]([H:35])([H:36])[H:37])[H:34])[C:7]([H:29])([H:30])[C:6]([H:27])([H:28])[C:3]([H:4])([H:26])[C:1](=[O:2])[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C@@:18]2([C:23](=[O:24])[C:22]([C:21]([C:19]2=[O:20])([H:42])[H:43])([H:44])[H:45])[C:25]([H:46])([H:47])[H:48])[H:31].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('38\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CC[C@@]2(C(=O)CCC2=O)C.[OH-:10]>>[H:20][OH:10].C[C@]1(C(=O)CCC1=O)CC[C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])[CH:11]([H:10])C[C@@]2(C(=O)CCC2=O)C.[OH-]>>[H:20][H:10].C[C@]1(C(=O)CCC1=O)C[CH+:11][C:22](=[CH:21]CCc2cccc(c2)OC)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9052

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '33\tsigma\t13\t2; 12\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C@:23]1(C(=O)CCC1=O)C)/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>[H:20][CH:10](CCc1cccc(c1)OC)[C:11](=[O:12])[CH:21]=[CH2:22].C[C@-:23]1C(=O)CCC1=O 10,11=10,20;12=11;20,21=21,22;22,23=23
9055

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C[C@@]1(C(=O)CCC1=O)[CH2:20][CH2:21]/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@@]1(C(=O)CCC1=O)[CH2:20][CH:10](CCc2cccc(c2)OC)[C:11](=[O:12])[CH2-:21] 10,11=10,20;12=11;20,21=21
9055

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '18\tpi\t17\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C C[C@@]1(C(=O)CCC1=O)CC/[C:11](=[CH:10]/CCc2[cH:21][cH:20]cc(c2)OC)/[O-:12]>>[cH-:21]=c1cc(c[cH:20][CH:10](CC1)[C:11](=[O:12])CC[C@]2(C(=O)CCC2=O)C)OC 10,11=10,20;12=11;20,21=21
9055

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '42\tsigma\t19\t2; 18\tpi\t17\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]c(cc1OC)CC/[CH:10]=[C:11](/CC[C@]2(C(=O)CCC2=O)C)\[O-:12]>>[H:20][CH:10](CCc(=[cH-:23])c=c([c:21]=[cH:22])OC)[C:11](=[O:12])CC[C@]1(C(=O)CCC1=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
9055

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '19\tsigma\t18\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C:C C[C@@]1(C(=O)CCC1=O)CC/[C:11](=[CH:10]/CCc2c[cH:21][cH:20]c(c2)OC)/[O-:12]>>C[C@@]1(C(=O)CCC1=O)CC[C:11](=[O:12])[CH:10]2CCc3c[cH-:21][cH:20]2c(c3)OC 10,11=10,20;12=11;20,21=21
9055

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '24\tsigma\t3\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH2:21][C@@]1(C(=O)CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>[H:20][CH:10](CCc1cccc(c1)OC)[C:11](=[O:12])CC[C@]2(C(=O)CCC2=O)[CH2-:21] 10,11=10,20;12=11;20,21=21
9055

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t12\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O C[C@@:10]1([C:20](=[O:21])CCC1=O)[CH2:11]C/C(=C/CCc2cccc(c2)OC)/[O-]>>C[C@:10]1=[C:20](CCC1=O)[O-:21].COc1cccc(c1)CC/C=C(/C[CH2+:11])\[O-] 10,11=10,20;20,21=21
9055

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('17\tpi\t18\t2; 19\tpi\t20\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
π_C-C > π_C-C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/C(=C/CCc2[cH:10][cH:11][cH:12][c:13](c2)OC)/[O-]>>[cH:11]=[cH:12].C[C@]12CC/C(=C/CCc([cH:10][C:20]1(CCC2=O)[O-:21])c=[c+:13]OC)/[O-] 10,11=10,20;12,13=11,12;20,21=21
9055

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('27\tsigma\t10\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11]1C[C:20](=[O:21])[C@](C1=O)(C)CC/C(=C/CCc2cccc(c2)OC)/[O-]>>[H:10][C:20]1(C[CH+:11]C(=O)[C@@]1(C)CC/C(=C/CCc2cccc(c2)OC)/[O-])[O-:21] 10,11=10,20;20,21=21
9055

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2; 4\tsigma\t12\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_C-C C[C@@:22]1([C:21](=[O:20])CCC1=O)[CH2:23]C/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@:22]1=[C:21](CCC1=O)[O:20][CH:10](CCc2cccc(c2)OC)[C:11](=[O:12])C[CH2-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
9059

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '5\tsigma\t10\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C[C@@]1(C(=O)C[CH2:21][C:20]1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]1(CC[C:11](=[O:12])[CH:10]([C:20]1=O)CCc2cccc(c2)OC)C(=O)C[CH2-:21] 10,11=10,20;12=11;20,21=21
9059

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '29\tsigma\t11\t2; 10\tsigma\t5\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C:23](=O)[C@@](C1=O)(C)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>[H:20][CH:10](CCc1cccc(c1)OC)[C:11](=[O:12])CC[C@](C)([C-:23]=O)C(=O)[CH:21]=[CH2:22] 10,11=10,20;12=11;20,21=21,22;22,23=23
9059

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '12\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C[C@@:21]1(C(=O)CCC1=O)[CH2:20]C/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@-:21]1C(=O)CCC1=O.COc1cccc(c1)CC[CH:10]2[CH2:20]C[C:11]2=[O:12] 10,11=10,20;12=11;20,21=21
9059

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '36\tsigma\t14\t2; 15\tsigma\t16\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][c:23]1cccc(c1)OC)/[CH:10]=[C:11](/CC[C@]2(C(=O)CCC2=O)C)\[O-:12]>>[H:20][CH:10]([CH:21]=[CH2:22])[C:11](=[O:12])CC[C@]1(C(=O)CCC1=O)C.COc1ccc[c-:23]c1 10,11=10,20;12=11;20,21=21,22;22,23=23
9059

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '23\tsigma\t22\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O C[C@@]1(C(=O)CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)[O:21][CH3:20])/[O-:12]>>[CH3:20][CH:10](CCc1cccc(c1)[O-:21])[C:11](=[O:12])CC[C@]2(C(=O)CCC2=O)C 10,11=10,20;12=11;20,21=21
9059

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O C[C@@:11]1([C:20](=[O:21])CC[C:10]1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-]>>C[C@+:11](CC/C(=C/CCc1cccc(c1)OC)/[O-])[C:20]2(CC[C:10]2=O)[O-:21] 10,11=10,20;20,21=21
9059

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('17\tpi\t18\t2; 19\tpi\t20\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
π_C-C > π_C-C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/C(=C/CCc2[cH:10][cH:11][cH:12][c:13](c2)OC)/[O-]>>[cH:11]=[cH:12].C[C@]12CC/C(=C/CCc([cH:10][C:20]1(CCC2=O)[O-:21])c=[c+:13]OC)/[O-] 10,11=10,20;12,13=11,12;20,21=21
9059

---

[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('22\tsigma\t23\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC 10,11=10,20;12=11;20,21=21
σ_O-C > π^*_C=O C[C@@]1([C:20](=[O:21])CCC1=O)CC/C(=C/CCc2cccc(c2)[O:10][CH3:11])/[O-]>>[CH3+:11].C[C@]12CC/C(=C/CCc3cccc(c3)[O:10][C:20]1(CCC2=O)[O-:21])/[O-] 10,11=10,20;20,21=21
9059

---

[H:10041][c:10018]1[c:10017]([c:10016]([c:10021]([c:10020]([c:10019]1[H:10042])[O:10022][C:10023]([H:10044])([H:10045])[H:10046])[H:10043])[C:10015]([H:10038])([H:10039])[C:10014]([H:10036])([H:10037])/[C:10007](=[C:10008](/[C:10013]([H:10033])([H:10034])[C:10012]([H:10031])([H:10032])[C@:10004]2([C:10001](=[O:10002])[C:10011]([C:10010]([C:10005]2=[O:10006])([H:10027])[H:10028])([H:10029])[H:10030])[C:10003]([H:10024])([H:10025])[H:10026])\[O-:10009])/[H:10035])[H:10040].[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10036\tsigma\t10014\t2; 10007\tsigma\t10035\t2')
n_O > π_C=C > π^*_C=O C[C@@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-].C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC.C[C@@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][CH:21](Cc1cccc(c1)OC)/[C:22](=C(/CC[C@]2(C(=O)CCC2=O)C)\[O-])/[H:23].C[C@@]1(C(=O)CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>[H-:23].[H:20][CH:10](CCc1cccc(c1)OC)[C:11](=[O:12])CC[C@]2(C(=O)CCC2=O)C.C[C@@]1(C(=O)CCC1=O)CCC(=[C:22]=[CH:21]Cc2cccc(c2)OC)[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
9060

---

[H:10041][c:10018]1[c:10017]([c:10016]([c:10021]([c:10020]([c:10019]1[H:10042])[O:10022][C:10023]([H:10044])([H:10045])[H:10046])[H:10043])[C:10015]([H:10038])([H:10039])[C:10014]([H:10036])([H:10037])/[C:10007](=[C:10008](/[C:10013]([H:10033])([H:10034])[C:10012]([H:10031])([H:10032])[C@:10004]2([C:10001](=[O:10002])[C:10011]([C:10010]([C:10005]2=[O:10006])([H:10027])[H:10028])([H:10029])[H:10030])[C:10003]([H:10024])([H:10025])[H:10026])\[O-:10009])/[H:10035])[H:10040].[H:41][c:18]1[c:17]([c:16]([c:21]([c:20]([c:19]1[H:42])[O:22][C:23]([H:44])([H:45])[H:46])[H:43])[C:15]([H:38])([H:39])[C:14]([H:36])([H:37])/[C:7](=[C:8](/[C:13]([H:33])([H:34])[C:12]([H:31])([H:32])[C@:4]2([C:1](=[O:2])[C:11]([C:10]([C:5]2=[O:6])([H:27])[H:28])([H:29])[H:30])[C:3]([H:24])([H:25])[H:26])\[O-:9])/[H:35])[H:40]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tpi\t10002\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C@@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-].C[C@@]1([C:20](=[O:21])CCC1=O)CC/[C:11](=[CH:10]/CCc2cccc(c2)OC)/[O-:12]>>C[C@]12CC[C:11](=[O:12])[CH:10]([C:20]1(CCC2=O)[O-:21])CCc3cccc(c3)OC.C[C@@]1(C(=O)CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-] 10,11=10,20;12=11;20,21=21
π_C=O > π^*_C=O C[C@@]1([C:10](=[O:11])CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-].C[C@@]1([C:20](=[O:21])CCC1=O)CC/C(=C/CCc2cccc(c2)OC)/[O-]>>C[C@]1(C(=O)CC[C:20]1([C:10]2(CCC(=O)[C@@]2(C)CC/C(=C/CCc3cccc(c3)OC)/[O-])[O+:11])[O-:21])CC/C(=C/CCc4cccc(c4)OC)/[O-] 10,11=10,20;20,21=21
9061

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '31\tsigma\t4\t2; 3\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@H]([C@@]2([C@:22]1(C(=O)CC2)[CH3:23])[O-:10])CCc3cccc(c3)OC.O>>[H:20][O:10][C@]12CCC(=O)[C@@:22]1=[CH:21]CC(=O)[C@H]2CCc3cccc(c3)OC.[CH3-:23].O 10=20;20,21=21,22;22,23=23
9063

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@]12CCC(=O)[C@H:20]([C@:21]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>C[C@]12CCC(=O)[C@@H:20]([O:10][C@@-:21]1CCC2=O)CCc3cccc(c3)OC.O 10=20;20,21=21
9063

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '35\tsigma\t13\t2; 14\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C:23](=O)[C@@]2([C@]1([C@@H](C(=O)CC2)CCc3cccc(c3)OC)[O-:10])C.O>>[H:20][O:10][C@]1([C@@H](C(=O)CC[C@]1(C)[C-:23]=O)CCc2cccc(c2)OC)[CH:21]=[CH2:22].O 10=20;20,21=21,22;22,23=23
9063

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CC[c:21]3[cH:20]ccc(c3)OC.O>>C[C@]12CCC(=O)[C@@H]3[C@]1(CCC2=O)[O:10][cH:20]4ccc(c[c-:21]4CC3)OC.O 10=20;20,21=21
9063

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '44\tsigma\t21\t2; 20\tsigma\t43\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][c:21]1cc(cc([c:22]1[H:23])CC[C@@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)[O-:10])C)OC.O>>[H-:23].[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cc(c[c:21][c:22]3)OC)C.O 10=20;20,21=21,22;22,23=23
9063

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('16\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=[O:10])[O-])CCc3cccc(c3)OC>>[H:20][O+:10]=C1CC[C@]2([C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C)[O-].[OH-:21] 10=20;20,21=21
9063

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('21\tpi\t20\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-])CCc3[cH:11][cH:10]cc(c3)OC>>[H:20][cH:10]=cc(=cc(=[cH+:11])CC[C@@H]1C(=O)CC[C@]2([C@@]1(CCC2=O)[O-])C)OC.[OH-:21] 10,11=10,20;20,21=21
9063

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t7\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@H]([C@@:23]2([C@:22]1(C(=O)CC2)C)O)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@:22]1=[CH:21]CC(=O)[C@H]([C@@-:23](CCC1=O)O)CCc2cccc(c2)OC 10=20;20,21=21,22;22,23=23
9066

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t35\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20][C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-:10]>>[H-:21].COc1cccc(c1)CC[C@@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)O)[CH2:20][OH:10] 10=20;20,21=21
9066

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tpi\t18\t2; 17\tsigma\t40\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-H [H:23][CH:22](C[C@@H]1C(=O)CC[C@]2([C@@]1(CCC2=O)O)C)[c:21]3cccc([cH:20]3)OC.[OH-:10]>>[H-:23].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)C[CH:22]=[c:21]=cc=cc(=[cH:20][OH:10])OC 10=20;20,21=21,22;22,23=23
9066

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3c[cH:20][cH:21]c(c3)OC.[OH-:10]>>C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3c[cH:20]([cH-:21]c(c3)OC)[OH:10] 10=20;20,21=21
9066

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '45\tsigma\t23\t2; 22\tpi\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1c(cc[cH:23][c:22]1OC)CC[C@@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)O)C.[OH-:10]>>[H:20][OH:10].[cH-:23]=cc=c([c:21]=[c:22]OC)CC[C@@H]1C(=O)CC[C@]2([C@@]1(CCC2=O)O)C 10=20;20,21=21,22;22,23=23
9066

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tsigma\t24\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3ccc[c:20](c3)[O:21]C.[OH-:10]>>C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3ccc[c:20](c3)[OH:10].C[O-:21] 10=20;20,21=21
9066

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '45\tsigma\t23\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][c:21]1c(cccc1OC)CC[C@@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)O)C.[OH-:10]>>[H:20][OH:10].C[C@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cccc([c-:21]3)OC 10=20;20,21=21
9066

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@:10]2([C@@]1(CC[C:11]2=O)O)C)CCc3cccc(c3)OC.[OH-]>>[H:20][C@:10]1(CC[C:22](=[C@:21]([C@]1(CC[C+:11]=O)O)CCc2cccc(c2)OC)[O-:23])C.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9066

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t12\t2; 8\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@:12]2([C@@:13]1(CC[C:11]2=[O:10])O)C)CCc3cccc(c3)OC.[OH-]>>[H:20][O:10][C:11]1=[C@@:12](CC[C:22](=[C@:21]([C@@+:13](CC1)O)CCc2cccc(c2)OC)[O-:23])C.[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9066

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t12\t2; 11\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1([CH2:13][CH2:12][C:11]2=[O:10])O)C)CCc3cccc(c3)OC.[OH-]>>[H:20][O:10][C:11](=[CH2:12])[C@]1(CC[C:22](=[C@:21]([C@]1([CH2+:13])O)CCc2cccc(c2)OC)[O-:23])C.[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9066

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t17\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)[CH2:10][CH2:11]c3cccc(c3)OC.[OH-]>>[H:20][CH2:10][C@@:21]1=[C:22](CC[C@]2([C@@]1(CCC2=O)O)C)[O-:23].COc1cccc(c1)[CH2+:11].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9066

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('23\tpi\t18\t2; 17\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)[CH2:13][CH2:12][c:11]3cccc([cH:10]3)OC.[OH-]>>[H:20][cH:10]=c(c=cc=[c:11]=[CH2:12])OC.C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)[CH2+:13])[O-:23].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9066

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('22\tsigma\t23\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3ccc[c:10]([cH:11]3)OC.[OH-]>>[H:20][c:10]1(cccc([cH+:11]1)CC[C@@:21]2=[C:22](CC[C@]3([C@@]2(CCC3=O)O)C)[O-:23])OC.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9066

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('23\tsigma\t22\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3ccc[c:11]([cH:10]3)OC.[OH-]>>[H:20][cH:10]1c(ccc[c+:11]1OC)CC[C@@:21]2=[C:22](CC[C@]3([C@@]2(CCC3=O)O)C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9066

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('38\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](Cc1cccc(c1)OC)[C@@:21]2([C:22](=[O:23])CC[C@]3([C@@]2(CCC3=O)O)C)[H:20].[OH-]>>[H:10][H:20].C[C@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)[CH+:11]Cc3cccc(c3)OC)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9066

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20]1(C(=O)CC[C@]2([C@@]1(CCC2=O)[O-:10])C)CCc3cccc(c3)OC.O>>[H-:21].C[C@]12CCC(=O)[C@:20]3([C@@]1([O:10]3)CCC2=O)CCc4cccc(c4)OC.O 10=20;20,21=21
9069

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '41\tsigma\t18\t2; 17\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C@H:23]1C(=O)CC[C@]2([C@@]1(CCC2=O)[O-:10])C)c3cccc(c3)OC.O>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@H-:23]2)C.COc1cccc(c1)[CH:21]=[CH2:22].O 10=20;20,21=21,22;22,23=23
9069

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tsigma\t10\t2; 17\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(C(=O)CC[C@]2([C@@]1(CCC2=O)[O-:10])C)[CH2:22][CH2:23]c3cccc(c3)OC.O>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@:21]2=[CH2:22])C.COc1cccc(c1)[CH2-:23].O 10=20;20,21=21,22;22,23=23
9069

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tpi\t24\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CC[c:20]3cccc([cH:21]3)OC.O>>[cH-:21]=c(c=cc=[c:20]1CC[C@H]2C(=O)CC[C@]3([C@]2([O:10]1)CCC3=O)C)OC.O 10=20;20,21=21
9069

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '44\tsigma\t21\t2; 20\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][c:23](cc(c1)OC)CC[C@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)[O-:10])C.O>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CC[c-:23]3[cH:22][c:21]cc(c3)OC)C.O 10=20;20,21=21,22;22,23=23
9069

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '24\tpi\t19\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CC[c:21]3cccc([cH:20]3)OC.O>>C[C@]12CCC(=O)[C@H]3[C@]1(CCC2=O)[O:10][cH:20]c(ccc[c-:21]CC3)OC.O 10=20;20,21=21
9069

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tpi\t23\t2; 25\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_O-C C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cc[cH:20][c:21](c3)[O:22][CH3:23].O>>[CH3-:23].C[C@]12CCC(=O)[C@H]3[C@]1(CCC2=O)[O:10][cH:20]ccc(CC3)c=[c:21]=[O:22].O 10=20;20,21=21,22;22,23=23
9069

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '37\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1C[C@@]2([C@H](C(=O)CC[C@@]2(C1=O)C)CCc3cccc(c3)OC)[O-:10].O>>[H:20][O:10][C@]12C[CH-:21]C(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.O 10=20;20,21=21
9069

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('22\tpi\t23\t2; 25\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > π_C-C > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])CCc3cc[cH:10][c:11](c3)[O:12]C>>[H:20][cH:10]=cc=c(c=[c:11]=[O+:12]C)CC[C@H]1C(=O)CC[C@]2([C@@]1(CCC2=O)[O-])C.[OH-:21] 10,11=10,20;12=11;20,21=21
9069

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:10006][O:10007][H:10027].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10006\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>[H:20][O:10][C@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.O.[OH-:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH:10].[H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H+:11].[H:20][OH:10].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC.[OH-:21] 10,11=10,20;20,21=21
9071

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][C@@:22]1([C:21](=[O:20])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H-:23].C[C@]12CC[C:21](=[C@:22]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
9072

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1([C:22](=O)[CH2:23]C[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]1(C(=O)CC[C@@]1([C@:21](=[C:22]=O)CCc2cccc(c2)OC)O)C[CH2-:23] 10=20;20,21=21,22;22,23=23
9072

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t12\t2; 11\tsigma\t32\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1C[C@@]2([C@H](C(=O)CC[C@@]2([C:21]1=[O:20])C)CCc3cccc(c3)OC)O.[OH-:10]>>[H-:23].C[C@]12CCC(=O)[C@@H]([C@]1(C[CH:22]=[C:21]2[O:20][OH:10])O)CCc3cccc(c3)OC 10=20;20,21=21,22;22,23=23
9072

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][C@:21]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-:10]>>[CH3:20][OH:10].COc1cccc(c1)CC[C@H]2C(=O)CC[C@-:21]3[C@@]2(CCC3=O)O 10=20;20,21=21
9072

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '38\tsigma\t16\t2; 17\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][c:23]1cccc(c1)OC)[C@H]2C(=O)CC[C@]3([C@@]2(CCC3=O)O)C.[OH-:10]>>[H:20][OH:10].C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)[CH:21]=[CH2:22].COc1ccc[c-:23]c1 10=20;20,21=21,22;22,23=23
9072

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)C[CH2:21][c:20]3cccc(c3)OC.[OH-:10]>>C[C@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)C[CH2-:21].COc1ccc[c:20](c1)[OH:10] 10=20;20,21=21
9072

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t12\t2; 11\tsigma\t32\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12]1C[C@@]2([C@@:21]([C:22](=[O:23])CC[C@@]2([C:11]1=[O:10])C)([H:20])CCc3cccc(c3)OC)O.[OH-]>>[H+:13].[H:20][O:10][C:11]1=[CH:12]C[C@]2([C@@]1(CC[C:22](=[C@@:21]2CCc3cccc(c3)OC)[O-:23])C)O.[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9072

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(C[CH2:11][C:10]2=O)O)C)CCc3cccc(c3)OC.[OH-]>>[H:20][C:10](=O)[C@]1(CC[C:22](=[C@@:21]([C@]1(C[CH2+:11])O)CCc2cccc(c2)OC)[O-:23])C.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9072

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('21\tsigma\t20\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3c[cH:11][cH:10]c(c3)OC.[OH-]>>[H:20][cH:10]1[cH+:11]cc(cc1OC)CC[C@:21]2=[C:22](CC[C@]3([C@@]2(CCC3=O)O)C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9072

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('25\tsigma\t24\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)[O:11][CH3:10].[OH-]>>[H:20][CH3:10].C[C@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)[O+:11])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9072

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t33\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1C[C@@]2(C(=O)CC[C@]2([C@@H](C1=O)CCc3cccc(c3)OC)[O-:10])C.O>>[H-:21].C[C@]12C[CH:20]3C(=O)[C@H]([C@]1([O:10]3)CCC2=O)CCc4cccc(c4)OC.O 10=20;20,21=21
9075

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tsigma\t10\t2; 8\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1([C:22](=O)[CH2:23]C[C@]2([C@]1(CCC2=O)[O-:10])C)CCc3cccc(c3)OC.O>>[H:20][O:10][C@]1(CCC(=O)[C@@]1(C)C[CH2-:23])[C@@:21](=[C:22]=O)CCc2cccc(c2)OC.O 10=20;20,21=21,22;22,23=23
9075

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tpi\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C C[C@]12CC[C:21](=[O:20])[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>C[C@]12CC[C-:21]3[C@H]([C@@]1(CCC2=O)[O:10][O:20]3)CCc4cccc(c4)OC.O 10=20;20,21=21
9075

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '35\tsigma\t13\t2; 12\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@@:23]2([C@@:22]1([C@@H](C(=O)CC2)CCc3cccc(c3)OC)[O-:10])C.O>>[H:20][O:10][C@:22]1=[CH:21]CC(=O)[C@@-:23](CCC(=O)[C@H]1CCc2cccc(c2)OC)C.O 10=20;20,21=21,22;22,23=23
9075

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '37\tsigma\t14\t2; 13\tsigma\t35\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1[CH:22]([C@]2([C@@H](C(=O)CC[C@@]2(C1=O)C)CCc3cccc(c3)OC)[O-:10])[H:23].O>>[H-:23].[H:20][O:10][C@@]12[CH:22]=[CH:21]C(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.O 10=20;20,21=21,22;22,23=23
9075

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tpi\t24\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CC[c:20]3cccc([cH:21]3)OC.O>>[cH-:21]=c(c=cc=[c:20]1CC[C@@H]2C(=O)CC[C@]3([C@@]2([O:10]1)CCC3=O)C)OC.O 10=20;20,21=21
9075

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tpi\t21\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3[cH:20][cH:21]cc(c3)OC.O>>[cH-:21]=cc(=cc1[cH:20][O:10][C@@]23CCC(=O)[C@]2(CCC(=O)[C@H]3CC1)C)OC.O 10=20;20,21=21
9075

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t23\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_O-C C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3ccc[c:21](c3)[O:20]C.O>>C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O:10][O:20]C)CCc3ccc[c-:21]c3.O 10=20;20,21=21
9075

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_O-C C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)[O:20][CH3:21].O>>[CH3-:21].C[C@]12CCC(=O)[C@@H]3[C@@]1(CCC2=O)[O:10][O:20]c4cccc(c4)CC3.O 10=20;20,21=21
9075

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)[CH2-:21].O 10=20;20,21=21
9075

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('4\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@:11]12[CH2:10]CC(=O)[C@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][CH2:10]CC(=O)[C@@H](CCc1cccc(c1)OC)[C@@]2(CCC(=O)[C@+:11]2C)[O-].[OH-:21] 10,11=10,20;20,21=21
9075

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tpi\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][OH:21].C[C@]12CC[C:10](=[O:11])[C@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][C:10]1(CC[C@@]2(C(=O)CC[C@]2([C@@H]1CCc3cccc(c3)OC)[O-])C)[O+:11].[OH-:21] 10,11=10,20;20,21=21
9075

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@:10]1([CH2:11]CC2=O)[O-])CCc3cccc(c3)OC>>[H:20][C@@:10]1([C@@H](C(=O)CC[C@]1(C)C(=O)C[CH2+:11])CCc2cccc(c2)OC)[O-].[OH-:21] 10,11=10,20;20,21=21
9075

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('20\tpi\t21\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])CCc3[cH:10][cH:11]cc(c3)OC>>[H:20][cH:10]=c(c=c(c=[cH+:11])OC)CC[C@@H]1C(=O)CC[C@]2([C@]1(CCC2=O)[O-])C.[OH-:21] 10,11=10,20;20,21=21
9075

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('24\tsigma\t23\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])CCc3ccc[c:11]([cH:10]3)OC>>[H:20][cH:10]1c(ccc[c+:11]1OC)CC[C@@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-])C.[OH-:21] 10,11=10,20;20,21=21
9075

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('41\tsigma\t18\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C[C@@H]1C(=O)CC[C@]2([C@]1(CCC2=O)[O-])C)c3cccc(c3)OC.[H:20][OH:21]>>[H:10][H:20].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])C[CH+:11]c3cccc(c3)OC.[OH-:21] 10,11=10,20;20,21=21
9075

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('47\tsigma\t26\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]Oc1cccc(c1)CC[C@@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-])C.[H:20][OH:21]>>[H:10][H:20].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)O[CH2+:11].[OH-:21] 10,11=10,20;20,21=21
9075

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:10006][O:10007][H:10027].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC.[OH2:10]>>[H:20][OH2+:10].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC.[OH-:21] 10=20;20,21=21
9077

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O C[C@]12CC[C:20](=[O:21])[C@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-:10]>>C[C@]12CC[C:20]([C@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)([OH:10])[O-:21] 10=20;20,21=21
9078

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@:21]12[CH2:20]CC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-:10]>>C[C@@-:21]1C(=O)CC[C@]1([C@H](CCc2cccc(c2)OC)C(=O)C[CH2:20][OH:10])O 10=20;20,21=21
9078

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '32\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@:23]2([C@@H](C(=O)CC[C@@]2(C1=O)C)CCc3cccc(c3)OC)O.[OH-:10]>>[H:20][OH:10].C[C@@]1(CCC(=O)[C@H]([C@@-:23]1O)CCc2cccc(c2)OC)C(=O)[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
9078

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@]12CCC(=O)[C@H]([C@@]1([CH2:21][CH2:20]C2=O)O)CCc3cccc(c3)OC.[OH-:10]>>C[C@@]1(CCC(=O)[C@H]([C@@]1([CH2-:21])O)CCc2cccc(c2)OC)C(=O)[CH2:20][OH:10] 10=20;20,21=21
9078

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)[CH2:20][CH2:21]c3cccc(c3)OC.[OH-:10]>>C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)[CH2:20][OH:10].COc1cccc(c1)[CH2-:21] 10=20;20,21=21
9078

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tpi\t18\t2; 17\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-C C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)[CH2:23][CH2:22][c:21]3cccc([cH:20]3)OC.[OH-:10]>>C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)[CH2-:23].COc(=[cH:20][OH:10])c=cc=[c:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
9078

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '44\tsigma\t21\t2; 20\tsigma\t43\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][c:22]1cc(cc([c:21]1[H:20])OC)CC[C@@H]2C(=O)CC[C@]3([C@]2(CCC3=O)O)C.[OH-:10]>>[H-:23].[H:20][OH:10].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3c[c:22][c:21]c(c3)OC 10=20;20,21=21,22;22,23=23
9078

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tpi\t22\t2; 24\tsigma\t25\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_O-C C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3cc[cH:20][c:21](c3)[O:22][CH3:23].[OH-:10]>>[CH3-:23].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc(=cc=[cH:20][OH:10])c=[c:21]=[O:22] 10=20;20,21=21,22;22,23=23
9078

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1CC(=O)[C@H]([C@]2([C@]1(C(=O)CC2)C)O)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12[CH-:21]CC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC 10=20;20,21=21
9078

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@:11]1([CH2:10]CC2=O)O)C)CCc3cccc(c3)OC.[OH-]>>[H:20][CH2:10]CC(=O)[C@]1(CC[C:22](=[C@:21]([C@@+:11]1O)CCc2cccc(c2)OC)[O-:23])C.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9078

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CC[C:11]2=[O:10])O)C)CCc3cccc(c3)OC.[OH-]>>[H:20][O:10][C+:11]1CC[C@@]2([C@@]1(CC[C:22](=[C@:21]2CCc3cccc(c3)OC)[O-:23])C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9078

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('20\tsigma\t21\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3c[cH:10][cH:11]c(c3)OC.[OH-]>>[H:20][cH:10]1cc(cc([cH+:11]1)OC)CC[C@@:21]2=[C:22](CC[C@]3([C@]2(CCC3=O)O)C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9078

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('21\tpi\t22\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cc[cH:10][c:11](c3)OC.[OH-]>>[H:20][cH:10]=cc=c(c=[c+:11]OC)CC[C@@:21]1=[C:22](CC[C@]2([C@]1(CCC2=O)O)C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9078

---

[H:10043][c:10020]1[c:10019]([c:10018]([c:10023]([c:10022]([c:10021]1[H:10044])[O:10024][C:10025]([H:10046])([H:10047])[H:10048])[H:10045])[C:10017]([H:10040])([H:10041])[C:10016]([H:10038])([H:10039])[C@@:10003]2([C:10001](=[O:10002])[C:10006]([C:10007]([C@:10008]3([C@:10009]2([C:10010]([C:10011]([C:10012]3=[O:10013])([H:10032])[H:10033])([H:10030])[H:10031])[O:10014][H:10034])[C:10015]([H:10035])([H:10036])[H:10037])([H:10028])[H:10029])([H:10026])[H:10027])[H:10004])[H:10042].[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10009\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.C[C@]12CC[C:11](=[O:10])[C@H:12]([C@@:13]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-]>>[H:20][O:10][C:11](=[C@@H:12]CCc1cccc(c1)OC)CC[C@@]2(C(=O)CC[C@@+:13]2O)C.C[C@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9080

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@]12[CH2:21][CH2:20]C(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>C[C@]1(C(=O)CC[C@@]12[C@H](C(=O)[CH2:20][O:10]2)CCc3cccc(c3)OC)[CH2-:21].O 10=20;20,21=21
9081

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tsigma\t10\t2; 12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(C(=O)CC[C@]2([C@:22]1([CH2:23]CC2=O)[O-:10])C)CCc3cccc(c3)OC.O>>[H:20][O:10][C@:22]1=[C@:21](C(=O)CC[C@]1(C)C(=O)C[CH2-:23])CCc2cccc(c2)OC.O 10=20;20,21=21,22;22,23=23
9081

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '17\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])[CH2:20][CH2:21]c3cccc(c3)OC.O>>C[C@]12CCC(=O)[C@H]3[C@@]1(CCC2=O)[O:10][CH2:20]3.COc1cccc(c1)[CH2-:21].O 10=20;20,21=21
9081

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '41\tsigma\t18\t2; 17\tsigma\t39\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](c1cccc(c1)OC)[CH:22]([H:23])[C@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-:10])C.O>>[H-:23].[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2[CH:22]=[CH:21]c3cccc(c3)OC)C.O 10=20;20,21=21,22;22,23=23
9081

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '41\tsigma\t18\t2; 19\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][CH:21](C[C@H]1C(=O)CC[C@]2([C@]1(CCC2=O)[O-:10])C)[c:22]3[cH:23]ccc(c3)OC.O>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2C[CH:21]=[c:22]3[cH-:23]ccc(c3)OC)C.O 10=20;20,21=21,22;22,23=23
9081

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3c[cH:20][cH:21]c(c3)OC.O>>C[C@]12CCC(=O)[C@H]3[C@@]1(CCC2=O)[O:10][cH:20]4[cH-:21]c(cc(c4)CC3)OC.O 10=20;20,21=21
9081

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '46\tsigma\t24\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1c(cccc1OC)CC[C@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-:10])C.O>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc([c-:21]3)OC)C.O 10=20;20,21=21
9081

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tsigma\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(C[CH2:10][C:11]2=O)[O-])CCc3cccc(c3)OC>>[H:20][CH2:10]C[C@]1([C@H](C(=O)CC[C@]1(C)[C+:11]=O)CCc2cccc(c2)OC)[O-].[OH-:21] 10,11=10,20;20,21=21
9081

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('24\tpi\t19\t2; 18\tsigma\t17\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])[CH2:13][CH2:12][c:11]3cccc([cH:10]3)OC>>[H:20][cH:10]=c(c=cc=[c:11]=[CH2:12])OC.C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])[CH2+:13].[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9081

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('20\tsigma\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CC[c:11]3[cH:10]ccc(c3)OC>>[H:20][cH:10]1ccc(c[c+:11]1CC[C@H]2C(=O)CC[C@]3([C@]2(CCC3=O)[O-])C)OC.[OH-:21] 10,11=10,20;20,21=21
9081

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('24\tpi\t19\t2; 20\tpi\t21\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_H-O [H:20][OH:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CC[c:11]3[cH:12][cH:13]cc([cH:10]3)OC>>[H:20][cH:10]=c(c=[cH+:13])OC.[cH:12]=[c:11]CC[C@H]1C(=O)CC[C@]2([C@]1(CCC2=O)[O-])C.[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9081

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t7\t2; 6\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C:23](=O)[C@@H]([C@]2([C@]1(C(=O)CC2)C)O)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]1(C(=O)CC[C@]1([C@@H](CCc2cccc(c2)OC)[C-:23]=O)O)[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
9084

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t38\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](Cc1cccc(c1)OC)[C@H]2C(=O)CC[C@]3([C@]2(CCC3=O)O)C.[OH-:10]>>[H-:21].C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)[CH:20](Cc3cccc(c3)OC)[OH:10] 10=20;20,21=21
9084

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)C[CH2:21][c:20]3cccc(c3)OC.[OH-:10]>>C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)C[CH2-:21].COc1ccc[c:20](c1)[OH:10] 10=20;20,21=21
9084

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tpi\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CC[c:21]3cccc([cH:20]3)OC.[OH-:10]>>C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CC[c-:21]=cc=cc(=[cH:20][OH:10])OC 10=20;20,21=21
9084

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t24\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)[O:21][CH3:20].[OH-:10]>>C[C@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)[O-:21].[CH3:20][OH:10] 10=20;20,21=21
9084

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t26\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10]1C[C@@]2(C(=O)CC[C@]2([C@@:21]([C:22]1=[O:23])([H:20])CCc3cccc(c3)OC)O)C.[OH-]>>[H+:11].[H:20][CH:10]1C[C@@]2(C(=O)CC[C@]2([C@:21](=[C:22]1[O-:23])CCc3cccc(c3)OC)O)C.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9084

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('21\tpi\t22\t2; 24\tsigma\t25\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > π_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cc[cH:10][c:11](c3)[O:12][CH3:13].[OH-]>>[H:20][cH:10]=cc=c(c=[c:11]=[O:12])CC[C@:21]1=[C:22](CC[C@]2([C@]1(CCC2=O)O)C)[O-:23].[CH3+:13].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9084

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('25\tsigma\t24\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)[O:11][CH3:10].[OH-]>>[H:20][CH3:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)[O+:11])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9084

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('46\tsigma\t25\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]Oc1cccc(c1)CC[C@:21]2([C:22](=[O:23])CC[C@]3([C@]2(CCC3=O)O)C)[H:20].[OH-]>>[H:10][H:20].C[C@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)O[CH2+:11])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9084

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C@@:20]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>[CH3-:21].COc1cccc(c1)CC[C@@H]2C(=O)CC[C@:20]34[C@]2([O:10]3)CCC4=O.O 10=20;20,21=21
9087

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@]12CCC(=O)[C@H:20]([C@]1(CCC2=O)[O-:10])[CH2:21]Cc3cccc(c3)OC.O>>C[C@@]12CCC(=O)[C@H:20]3[C@@]1([O:10]3)CCC2=O.COc1cccc(c1)C[CH2-:21].O 10=20;20,21=21
9087

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@:21]12CCC(=O)[C@H]([C@:20]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>C[C@-:21]1CCC(=O)[C@H]([C@@:20](=[O:10])CCC1=O)CCc2cccc(c2)OC.O 10=20;20,21=21
9087

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@:21]12CCC(=O)[C@H]([C@]1(CC[C:20]2=O)[O-:10])CCc3cccc(c3)OC.O>>C[C@-:21]1CCC(=O)[C@H]([C@@]12CC[C:20](=O)[O:10]2)CCc3cccc(c3)OC.O 10=20;20,21=21
9087

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '37\tsigma\t14\t2; 15\tpi\t16\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1C[C@@]2([C@@H](C(=O)CC[C@]2([C:22]1=[O:23])C)CCc3cccc(c3)OC)[O-:10].O>>[H:20][O:10][C@]12C[CH:21]=[C:22]([C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C)[O-:23].O 10=20;20,21=21,22;22,23=23
9087

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '46\tsigma\t24\t2; 19\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1[c:22](cccc1OC)[CH2:23]C[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-:10])C.O>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2C[CH2-:23])C.COc1ccc[c:22][c:21]1.O 10=20;20,21=21,22;22,23=23
9087

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '41\tsigma\t18\t2; 19\tpi\t24\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][CH:21](C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)[O-:10])C)[c:22]3cccc([cH:23]3)OC.O>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2C[CH:21]=[c:22]=cc=cc(=[cH-:23])OC)C.O 10=20;20,21=21,22;22,23=23
9087

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '35\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC(=O)[C@]2([C@]1([C@@H](C(=O)CC2)CCc3cccc(c3)OC)[O-:10])C.O>>[H:20][O:10][C@]12[CH-:21]CC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.O 10=20;20,21=21
9087

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('24\tpi\t19\t2; 18\tsigma\t41\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_H-O [H:13][CH:12](C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)[O-])C)[c:11]3cccc([cH:10]3)OC.[H:20][OH:21]>>[H+:13].[H:20][cH:10]=c(c=cc=[c:11]=[CH:12]C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)[O-])C)OC.[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9087

---

[H:10044][c:10021]1[c:10020]([c:10019]([c:10024]([c:10023]([c:10022]1[H:10045])[O:10025][C:10026]([H:10047])([H:10048])[H:10049])[H:10046])[C:10018]([H:10041])([H:10042])[C:10017]([H:10039])([H:10040])[C@@:10010]2([C:10008](=[O:10009])[C:10005]([C:10004]([C@@:10003]3([C@@:10012]2([C:10013]([C:10014]([C:10015]3=[O:10016])([H:10037])[H:10038])([H:10035])[H:10036])[O-:10001])[C:10002]([H:10028])([H:10029])[H:10030])([H:10031])[H:10032])([H:10033])[H:10034])[H:10011])[H:10043].[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10001\tsigma\t10012\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC.[OH-:21] 10=20;20,21=21
n_O > σ^*_O-C C[C@@]12CCC(=O)[C@H]([C@:21]1(CCC2=O)[O-:20])CCc3cccc(c3)OC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>C[C@@]12CCC(=O)[C@H]([C@-:21]1CCC2=O)CCc3cccc(c3)OC.C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)[O:10][O-:20])CCc3cccc(c3)OC.O 10=20;20,21=21
9088

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@@:21]12[CH2:20]CC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-:10]>>C[C@-:21]1C(=O)CC[C@@]1([C@H](CCc2cccc(c2)OC)C(=O)C[CH2:20][OH:10])O 10=20;20,21=21
9090

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tpi\t18\t2; 17\tsigma\t40\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-H [H:23][CH:22](C[C@@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)O)C)[c:21]3cccc([cH:20]3)OC.[OH-:10]>>[H-:23].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)C[CH:22]=[c:21]=cc=cc(=[cH:20][OH:10])OC 10=20;20,21=21,22;22,23=23
9090

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tpi\t22\t2; 24\tsigma\t25\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_O-C C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cc[cH:20][c:21](c3)[O:22][CH3:23].[OH-:10]>>[CH3-:23].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc(=cc=[cH:20][OH:10])c=[c:21]=[O:22] 10=20;20,21=21,22;22,23=23
9090

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '42\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)O)C)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cc(cc[c-:21]3)OC 10=20;20,21=21
9090

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '44\tsigma\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1OC)CC[C@@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)O)C.[OH-:10]>>[H:20][OH:10].C[C@@]12CCC(=O)[C@H]([C@]1(CCC2=O)O)CCc3cc[c-:21]c(c3)OC 10=20;20,21=21
9090

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@:10]2([C@@:11]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-]>>[H:20][C@@:10]1(CC[C:22](=[C@:21]([C@@+:11](CCC1=O)O)CCc2cccc(c2)OC)[O-:23])C.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9090

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@@:10]1(CCC2=O)[OH:11])C)CCc3cccc(c3)OC.[OH-]>>[H:20][C@:10]12CCC(=O)[C@@]1(CC[C:22](=[C@:21]2CCc3cccc(c3)OC)[O-:23])C.[OH-].[OH+:11] 10,11=10,20;20,21=21,22;22,23=23
9090

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@:20]12[CH2:21]CC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>C[C@@:20]12C(=O)CC[C@]1([O:10]2)[C@@H](CCc3cccc(c3)OC)C(=O)C[CH2-:21].O 10=20;20,21=21
9093

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '33\tsigma\t5\t2; 4\tsigma\t31\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1[CH:22]([C@]2(C(=O)CC[C@@]2([C@H](C1=O)CCc3cccc(c3)OC)[O-:10])C)[H:23].O>>[H-:23].[H:20][O:10][C@]12CCC(=O)[C@@]1([CH:22]=[CH:21]C(=O)[C@@H]2CCc3cccc(c3)OC)C.O 10=20;20,21=21,22;22,23=23
9093

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20]1(C(=O)CC[C@@]2([C@@]1(CCC2=O)[O-:10])C)CCc3cccc(c3)OC.O>>[H-:21].C[C@@]12CCC(=O)[C@:20]3([C@@]1([O:10]3)CCC2=O)CCc4cccc(c4)OC.O 10=20;20,21=21
9093

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '39\tsigma\t17\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](Cc1cccc(c1)OC)[C@:22]2(C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-:10])C)[H:23].O>>[H-:23].[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@:22]2=[CH:21]Cc3cccc(c3)OC)C.O 10=20;20,21=21,22;22,23=23
9093

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t35\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC(=O)[C@]2([C@]1([C@H](C(=O)CC2)CCc3cccc(c3)OC)[O-:10])C.O>>[H-:21].C[C@@]12CCC(=O)[C@@H]([C@@]13[CH:20]([O:10]3)CC2=O)CCc4cccc(c4)OC.O 10=20;20,21=21
9093

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '39\tsigma\t17\t2; 18\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][c:23]1cccc(c1)OC)[C@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-:10])C.O>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2[CH:21]=[CH2:22])C.COc1ccc[c-:23]c1.O 10=20;20,21=21,22;22,23=23
9093

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CC[c:20]3[cH:21]ccc(c3)OC.O>>C[C@@]12CCC(=O)[C@H]3[C@]1(CCC2=O)[O:10][c:20]4([cH-:21]ccc(c4)OC)CC3.O 10=20;20,21=21
9093

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '41\tsigma\t18\t2; 19\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][CH:21](C[C@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)[O-:10])C)[c:22]3[cH:23]ccc(c3)OC.O>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2C[CH:21]=[c:22]3[cH-:23]ccc(c3)OC)C.O 10=20;20,21=21,22;22,23=23
9093

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '24\tpi\t19\t2; 20\tpi\t21\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CC[c:21]3[cH:22][cH:23]cc([cH:20]3)OC.O>>[cH-:23]=cc(=[cH:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CC[c:21]=[cH:22])C)OC.O 10=20;20,21=21,22;22,23=23
9093

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '45\tsigma\t22\t2; 21\tpi\t20\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]c(cc1OC)CC[C@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)[O-:10])C.O>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc(=[cH-:23])c=c([c:21]=[cH:22])OC)C.O 10=20;20,21=21,22;22,23=23
9093

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tpi\t23\t2; 24\tpi\t19\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CC[c:23]3cc[cH:20][c:21]([cH:22]3)OC.O>>[cH:22]=[c:21]OC.C[C@@]12CCC(=O)[C@H]3[C@]1(CCC2=O)[O:10][cH:20]cc[c-:23]CC3.O 10=20;20,21=21,22;22,23=23
9093

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t28\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH2:10][C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC.[H:20][OH:21]>>[H+:11].[H:20][CH2:10][C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC.[OH-:21] 10,11=10,20;20,21=21
9093

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tpi\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][OH:21].C[C@@]12CC[C:11](=[O:10])[C@@H]([C@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][O:10][C+:11]1CC[C@]2(C(=O)CC[C@@]2([C@H]1CCc3cccc(c3)OC)[O-])C.[OH-:21] 10,11=10,20;20,21=21
9093

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('13\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1([CH2:10][CH2:11]C2=O)[O-])CCc3cccc(c3)OC>>[H:20][CH2:10][C@@]1([C@H](C(=O)CC[C@@]1(C)C(=O)[CH2+:11])CCc2cccc(c2)OC)[O-].[OH-:21] 10,11=10,20;20,21=21
9093

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@:11]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O-:10].C[C@@]12CCC(=O)[C@@H]([C@+:11]1CCC2=O)CCc3cccc(c3)OC.[OH-:21] 10,11=10,20;20,21=21
9093

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][C@@:22]1([C:21](=[O:20])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H-:23].C[C@@]12CC[C:21](=[C@:22]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
9096

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t28\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1CC(=O)[C@@H]([C@@]2([C@@]1(C(=O)CC2)C)O)CCc3cccc(c3)OC.[OH-:10]>>[H-:21].C[C@@]12[CH:20](CC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[OH:10] 10=20;20,21=21
9096

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t12\t2; 11\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C C[C@@]12CCC(=O)[C@@H]([C@]1([CH2:23][CH2:22][C:21]2=[O:20])O)CCc3cccc(c3)OC.[OH-:10]>>C[C@]1(CCC(=O)[C@@H]([C@]1([CH2-:23])O)CCc2cccc(c2)OC)[C:21](=[CH2:22])[O:20][OH:10] 10=20;20,21=21,22;22,23=23
9096

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tpi\t21\t2; 20\tsigma\t43\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1cc(c[c:20]([cH:21]1)OC)CC[C@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)O)C.[OH-:10]>>[H-:23].[cH:21]=[c:22]c=c(c=[c:20]([OH:10])OC)CC[C@H]1C(=O)CC[C@@]2([C@@]1(CCC2=O)O)C 10=20;20,21=21,22;22,23=23
9096

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '44\tsigma\t21\t2; 20\tsigma\t43\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][c:22]1cc(cc([c:21]1[H:20])OC)CC[C@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)O)C.[OH-:10]>>[H-:23].[H:20][OH:10].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3c[c:22][c:21]c(c3)OC 10=20;20,21=21,22;22,23=23
9096

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tpi\t22\t2; 23\tpi\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CC[c:23]3cc[cH:20][c:21]([cH:22]3)OC.[OH-:10]>>[cH:22]=[c:21]OC.C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CC[c-:23]=cc=[cH:20][OH:10] 10=20;20,21=21,22;22,23=23
9096

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '24\tsigma\t22\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3ccc[c:21](c3)[O:20]C.[OH-:10]>>C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3ccc[c-:21]c3.C[O:20][OH:10] 10=20;20,21=21
9096

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t46\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]Oc1cccc(c1)CC[C@H]2C(=O)CC[C@@]3([C@@]2(CCC3=O)O)C.[OH-:10]>>[H-:21].C[C@@]12CCC(=O)[C@@H]([C@]1(CCC2=O)O)CCc3cccc(c3)O[CH2:20][OH:10] 10=20;20,21=21
9096

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('21\tpi\t22\t2; 24\tsigma\t25\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_O-C > π_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cc[cH:10][c:11](c3)[O:12][CH3:13].[OH-]>>[H:20][cH:10]=cc=c(c=[c:11]=[O:12])CC[C@:21]1=[C:22](CC[C@@]2([C@@]1(CCC2=O)O)C)[O-:23].[CH3+:13].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9096

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('45\tsigma\t23\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1c(cccc1OC)CC[C@:21]2([C:22](=[O:23])CC[C@@]3([C@@]2(CCC3=O)O)C)[H:20].[OH-]>>[H:10][H:20].C[C@@]12CC[C:22](=[C@@:21]([C@]1(CCC2=O)O)CCc3cccc([c+:11]3)OC)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9096

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH:20].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H-:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O:10][OH:20])CCc3cccc(c3)OC 10=20;20,21=21
9099

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tpi\t15\t2; 3\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C C[C@@:22]12CCC(=O)[C@H]([C@@:23]1(CC[C:21]2=[O:20])[O-:10])CCc3cccc(c3)OC.O>>C[C@@:22]1=[C:21]2CC[C@@-:23]([C@@H](C(=O)CC1)CCc3cccc(c3)OC)[O:10][O:20]2.O 10=20;20,21=21,22;22,23=23
9099

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t47\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]Oc1cccc(c1)CC[C@@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)[O-:10])C.O>>[H-:21].C[C@@]12CCC(=O)[C@@H]3[C@@]1(CCC2=O)[O:10][CH2:20]Oc4cccc(c4)CC3.O 10=20;20,21=21
9099

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@:11]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O-:10].C[C@@]12CCC(=O)[C@H]([C@@+:11]1CCC2=O)CCc3cccc(c3)OC.[OH-:21] 10,11=10,20;20,21=21
9099

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('24\tpi\t19\t2; 18\tsigma\t17\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])[CH2:13][CH2:12][c:11]3cccc([cH:10]3)OC>>[H:20][cH:10]=c(c=cc=[c:11]=[CH2:12])OC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])[CH2+:13].[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9099

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('22\tpi\t23\t2; 24\tpi\t19\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])CC[c:13]3cc[cH:10][c:11]([cH:12]3)OC>>[H:20][cH:10]=cc=[c+:13]CC[C@@H]1C(=O)CC[C@@]2([C@]1(CCC2=O)[O-])C.[cH:12]=[c:11]OC.[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9099

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('44\tsigma\t21\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cc(cc(c1)OC)CC[C@@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)[O-])C.[H:20][OH:21]>>[H:10][H:20].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])CCc3c[c+:11]cc(c3)OC.[OH-:21] 10,11=10,20;20,21=21
9099

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:10006][O:10007][H:10027].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10006\tsigma\t10007\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@H]2CCc3cccc(c3)OC)C.O.[OH-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH:11].[H:20][OH:21].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:10][H:20].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC.[OH-:21].[OH+:11] 10,11=10,20;20,21=21
9101

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tsigma\t26\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1C[C@]2(C(=O)CC[C@]2([C@@H]([C:21]1=[O:20])CCc3cccc(c3)OC)O)C.[OH-:10]>>[H-:23].C[C@@]12C[CH:22]=[C:21]([C@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
9102

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '35\tsigma\t15\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]12CCC(=O)[C@H]([C@@:23]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].COc1cccc(c1)CC[C@H]2[C@-:23](CCC(=O)[C@:22](=[CH2:21])CCC2=O)O 10=20;20,21=21,22;22,23=23
9102

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t32\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1C[C@]2([C@@H](C(=O)CC[C@]2(C1=O)C)CCc3cccc(c3)OC)O.[OH-:10]>>[H-:21].C[C@@]12CCC(=O)[C@H]([C@@]1(C[CH:20](C2=O)[OH:10])O)CCc3cccc(c3)OC 10=20;20,21=21
9102

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 16\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(C(=O)CC[C@@]2([C@]1(CCC2=O)O)C)[CH2:22][CH2:23]c3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CCC(=O)[C@@:21](=[CH2:22])[C@@]1(CCC2=O)O.COc1cccc(c1)[CH2-:23] 10=20;20,21=21,22;22,23=23
9102

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tpi\t18\t2; 17\tsigma\t40\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-H [H:23][CH:22](C[C@@H]1C(=O)CC[C@@]2([C@]1(CCC2=O)O)C)[c:21]3cccc([cH:20]3)OC.[OH-:10]>>[H-:23].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)C[CH:22]=[c:21]=cc=cc(=[cH:20][OH:10])OC 10=20;20,21=21,22;22,23=23
9102

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tpi\t18\t2; 19\tpi\t20\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CC[c:21]3[cH:22][cH:23]cc([cH:20]3)OC.[OH-:10]>>[cH-:23]=cc(=[cH:20][OH:10])OC.[cH:22]=[c:21]CC[C@@H]1C(=O)CC[C@@]2([C@]1(CCC2=O)O)C 10=20;20,21=21,22;22,23=23
9102

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tpi\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3[cH:21][cH:20]cc(c3)OC.[OH-:10]>>[cH-:21]=c(c=c(c=[cH:20][OH:10])OC)CC[C@@H]1C(=O)CC[C@@]2([C@]1(CCC2=O)O)C 10=20;20,21=21
9102

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tpi\t22\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3cc[cH:20][c:21](c3)OC.[OH-:10]>>C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc(=cc=[cH:20][OH:10])c=[c-:21]OC 10=20;20,21=21
9102

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tpi\t23\t2; 22\tpi\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CC[c:20]3cc[cH:23][c:22]([cH:21]3)OC.[OH-:10]>>[cH-:23]=cc=[c:20](CC[C@@H]1C(=O)CC[C@@]2([C@]1(CCC2=O)O)C)[OH:10].[cH:21]=[c:22]OC 10=20;20,21=21,22;22,23=23
9102

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '38\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](Cc1cccc(c1)OC)[C@@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)O)C.[OH-:10]>>[H:20][OH:10].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)[CH-:21]Cc3cccc(c3)OC 10=20;20,21=21
9102

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tpi\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
π_C=O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CC[C:10]2=[O:11])O)C)CCc3cccc(c3)OC.[OH-]>>[H:20][C:10]1(CC[C@@]2([C@]1(CC[C:22](=[C@:21]2CCc3cccc(c3)OC)[O-:23])C)O)[O+:11].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9102

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('22\tsigma\t23\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3ccc[c:10]([cH:11]3)OC.[OH-]>>[H:20][c:10]1(cccc([cH+:11]1)CC[C@@:21]2=[C:22](CC[C@@]3([C@]2(CCC3=O)O)C)[O-:23])OC.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9102

---

[H:10043][c:10020]1[c:10019]([c:10018]([c:10023]([c:10022]([c:10021]1[H:10044])[O:10024][C:10025]([H:10046])([H:10047])[H:10048])[H:10045])[C:10017]([H:10040])([H:10041])[C:10016]([H:10038])([H:10039])[C@@:10003]2([C:10001](=[O:10002])[C:10006]([C:10007]([C@@:10008]3([C@:10009]2([C:10010]([C:10011]([C:10012]3=[O:10013])([H:10032])[H:10033])([H:10030])[H:10031])[O:10014][H:10034])[C:10015]([H:10035])([H:10036])[H:10037])([H:10028])[H:10029])([H:10026])[H:10027])[H:10004])[H:10042].[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10009\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CCC(=O)[C@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.C[C@@]12CCC(=O)[C@H:10]([C@@:11]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-]>>[H][C@@:10]([H:20])(CCc1cccc(c1)OC)C(=O)CC[C@]2(C(=O)CC[C@@+:11]2O)C.C[C@@]12CC[C:22](=[C@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9104

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t31\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC(=O)[C@@H]([C@]2([C@@]1(C(=O)CC2)C)[O-:10])CCc3cccc(c3)OC.O>>[H-:21].C[C@@]12[CH:20]3CC(=O)[C@@H]([C@]1([O:10]3)CCC2=O)CCc4cccc(c4)OC.O 10=20;20,21=21
9105

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@]12C[CH2:21][C:20](=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>C[C@@]1(C(=O)CC[C@@]12[C@H]([C:20](=O)[O:10]2)CCc3cccc(c3)OC)C[CH2-:21].O 10=20;20,21=21
9105

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tpi\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C C[C@@]12CC[C:21](=[O:20])[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>C[C@@]12CC[C-:21]3[C@@H]([C@@]1(CCC2=O)[O:10][O:20]3)CCc4cccc(c4)OC.O 10=20;20,21=21
9105

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '35\tsigma\t13\t2; 12\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[C@]2([C@@:22]1([C@H:23](C(=O)CC2)CCc3cccc(c3)OC)[O-:10])C.O>>[H:20][O:10][C@:22]1=[CH:21]CC(=O)[C@]1(C)CCC(=O)[C@H-:23]CCc2cccc(c2)OC.O 10=20;20,21=21,22;22,23=23
9105

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tpi\t15\t2; 14\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C C[C@@]12CCC(=O)[C@@H]([C@@]1([CH2:23][CH2:22][C:21]2=[O:20])[O-:10])CCc3cccc(c3)OC.O>>C[C@@]12CCC(=O)[C@@H]([C@]1([O:10][O:20][C:21]2=[CH2:22])[CH2-:23])CCc3cccc(c3)OC.O 10=20;20,21=21,22;22,23=23
9105

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '46\tsigma\t24\t2; 19\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[c:22]([cH:23]ccc1OC)CC[C@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)[O-:10])C.O>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CC[c:22]3[cH-:23]ccc([c:21]3)OC)C.O 10=20;20,21=21,22;22,23=23
9105

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '43\tsigma\t20\t2; 21\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1CC[C@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)[O-:10])C)OC.O>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3c[c]([cH-:23][cH:22][c:21]3)OC)C.O 10=20;20,21=21,22;22,23=23
9105

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t25\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)[O:21][CH3:20].O>>C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O:10][CH3:20])CCc3cccc(c3)[O-:21].O 10=20;20,21=21
9105

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '46\tsigma\t24\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1c(cccc1OC)CC[C@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)[O-:10])C.O>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc([c-:21]3)OC)C.O 10=20;20,21=21
9105

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@:10]12CCC(=O)[C@@H]([C@@:11]1(CCC2=O)[O-])CCc3cccc(c3)OC>>[H:20][C@@:10]1(CCC(=O)[C@@H]([C@+:11](CCC1=O)[O-])CCc2cccc(c2)OC)C.[OH-:21] 10,11=10,20;20,21=21
9105

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('16\tpi\t15\t2; 3\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH:21].C[C@@:12]12CCC(=O)[C@@H]([C@@:13]1(CC[C:11]2=[O:10])[O-])CCc3cccc(c3)OC>>[H:20][O:10][C:11]1=[C@:12](CCC(=O)[C@@H]([C@+:13](CC1)[O-])CCc2cccc(c2)OC)C.[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9105

---

[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tsigma\t18\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])[CH2:10][CH2:11]c3cccc(c3)OC>>[H:20][CH2:10][C@H]1C(=O)CC[C@@]2([C@]1(CCC2=O)[O-])C.COc1cccc(c1)[CH2+:11].[OH-:21] 10,11=10,20;20,21=21
9105

---

[H:10044][c:10021]1[c:10020]([c:10019]([c:10024]([c:10023]([c:10022]1[H:10045])[O:10025][C:10026]([H:10047])([H:10048])[H:10049])[H:10046])[C:10018]([H:10041])([H:10042])[C:10017]([H:10039])([H:10040])[C@:10010]2([C:10008](=[O:10009])[C:10005]([C:10004]([C@@:10003]3([C@:10012]2([C:10013]([C:10014]([C:10015]3=[O:10016])([H:10037])[H:10038])([H:10035])[H:10036])[O-:10001])[C:10002]([H:10028])([H:10029])[H:10030])([H:10031])[H:10032])([H:10033])[H:10034])[H:10011])[H:10043].[H:44][c:21]1[c:20]([c:19]([c:24]([c:23]([c:22]1[H:45])[O:25][C:26]([H:47])([H:48])[H:49])[H:46])[C:18]([H:41])([H:42])[C:17]([H:39])([H:40])[C@:10]2([C:8](=[O:9])[C:5]([C:4]([C@@:3]3([C@:12]2([C:13]([C:14]([C:15]3=[O:16])([H:37])[H:38])([H:35])[H:36])[O-:1])[C:2]([H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])[H:11])[H:43].[H:6][O:7][H:27]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10001\tsigma\t10012\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC>>[H:20][O:10][C@@]12CCC(=O)[C@@]1(CCC(=O)[C@@H]2CCc3cccc(c3)OC)C.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-])CCc3cccc(c3)OC.[OH-:21] 10=20;20,21=21
n_O > σ^*_O-C C[C@@]12CCC(=O)[C@@H]([C@@:21]1(CCC2=O)[O-:20])CCc3cccc(c3)OC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O-:10])CCc3cccc(c3)OC.O>>C[C@@]12CCC(=O)[C@@H]([C@@-:21]1CCC2=O)CCc3cccc(c3)OC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)[O:10][O-:20])CCc3cccc(c3)OC.O 10=20;20,21=21
9106

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '40\tsigma\t17\t2; 16\tsigma\t38\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](c1cccc(c1)OC)[CH:22]([H:23])[C@H]2C(=O)CC[C@@]3([C@]2(CCC3=O)O)C.[OH-:10]>>[H-:23].[H:20][OH:10].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)[CH:22]=[CH:21]c3cccc(c3)OC 10=20;20,21=21,22;22,23=23
9108

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t22\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3ccc[c:21]([cH:20]3)OC.[OH-:10]>>C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3ccc[c-:21]([cH:20]3[OH:10])OC 10=20;20,21=21
9108

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tpi\t22\t2; 23\tpi\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CC[c:23]3cc[cH:20][c:21]([cH:22]3)OC.[OH-:10]>>[cH:22]=[c:21]OC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CC[c-:23]=cc=[cH:20][OH:10] 10=20;20,21=21,22;22,23=23
9108

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@:10]2([C@:11]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-]>>[H:20][C@@:10]1(CC[C:22](=[C@@:21]([C@+:11](CCC1=O)O)CCc2cccc(c2)OC)[O-:23])C.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9108

---

[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('25\tsigma\t24\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)[O:11][CH3:10].[OH-]>>[H:20][CH3:10].C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)[O+:11])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9108

---

[H:10043][c:10020]1[c:10019]([c:10018]([c:10023]([c:10022]([c:10021]1[H:10044])[O:10024][C:10025]([H:10046])([H:10047])[H:10048])[H:10045])[C:10017]([H:10040])([H:10041])[C:10016]([H:10038])([H:10039])[C@:10003]2([C:10001](=[O:10002])[C:10006]([C:10007]([C@@:10008]3([C@:10009]2([C:10010]([C:10011]([C:10012]3=[O:10013])([H:10032])[H:10033])([H:10030])[H:10031])[O:10014][H:10034])[C:10015]([H:10035])([H:10036])[H:10037])([H:10028])[H:10029])([H:10026])[H:10027])[H:10004])[H:10042].[H:43][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[H:44])[O:24][C:25]([H:46])([H:47])[H:48])[H:45])[C:17]([H:40])([H:41])[C:16]([H:38])([H:39])[C@:3]2([C:1](=[O:2])[C:6]([C:7]([C@@:8]3([C@:9]2([C:10]([C:11]([C:12]3=[O:13])([H:32])[H:33])([H:30])[H:31])[O:14][H:34])[C:15]([H:35])([H:36])[H:37])([H:28])[H:29])([H:26])[H:27])[H:4])[H:42].[H:49][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10009\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-:10]>>[H:20][OH:10].C[C@@]12CCC(=O)[C@@H]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1([C:22](=[O:23])CC[C@@]2([C@]1(CCC2=O)O)C)CCc3cccc(c3)OC.C[C@@]12CC[C:11](=[O:10])[C@@H:12]([C@@:13]1(CCC2=O)O)CCc3cccc(c3)OC.[OH-]>>[H:20][O:10][C:11](=[C@H:12]CCc1cccc(c1)OC)CC[C@]2(C(=O)CC[C@@+:13]2O)C.C[C@@]12CC[C:22](=[C@@:21]([C@@]1(CCC2=O)O)CCc3cccc(c3)OC)[O-:23].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9110

---

[H:14][C:8]1([C:1](=[O:2])[C:3]([C:6]([C:7]1([H:12])[H:13])([H:10])[H:11])([H:4])[H:9])[H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1CCC[C:22]1=[O:23].[OH-:10]>>[H:20][OH:10].C1C[CH:21]=[C:22](C1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10]1CC[C:22](=[O:23])[CH:21]1[H:20].[OH-]>>[H+:11].[H:20][CH:10]1CC[C:22](=[CH:21]1)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9111

---

[H:18][C:7]1=[C:8]([C:6]([C:4]([C:5]1([H:16])[H:17])([H:14])[H:15])([H:19])[H:20])[O-:9].[H:13][C:1](=[O:2])[C:3]([H:10])([H:11])[H:12]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tsigma\t10\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>C[CH:20]([CH:10]1CCC[C:11]1=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH2:20]C=O.C1C[CH:10]=[C:11](C1)[O-:12]>>[H-:21].C1C[CH:10]([C:11](=[O:12])C1)[CH2:20]C=O 10,11=10,20;12=11;20,21=21
9114

---

[H:18][C:7]1=[C:8]([C:6]([C:4]([C:5]1([H:16])[H:17])([H:14])[H:15])([H:19])[H:20])[O-:9].[H:13][C:1](=[O:2])[C:3]([H:10])([H:11])[H:12]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>C[CH:20]([CH:10]1CCC[C:11]1=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH3:21][CH:20]=O.C1C[CH:10]=[C:11](C1)[O-:12]>>[CH3-:21].C1C[CH:10]([C:11](=[O:12])C1)[CH:20]=O 10,11=10,20;12=11;20,21=21
9114

---

[H:18][C:7]1=[C:8]([C:6]([C:4]([C:5]1([H:16])[H:17])([H:14])[H:15])([H:19])[H:20])[O-:9].[H:13][C:1](=[O:2])[C:3]([H:10])([H:11])[H:12]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '14\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>C[CH:20]([CH:10]1CCC[C:11]1=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21]1C[CH:10]=[C:11](C1)[O-:12].CC=O>>[H:20][CH:10]1C[CH-:21]C[C:11]1=[O:12].CC=O 10,11=10,20;12=11;20,21=21
9114

---

[H:18][C:7]1=[C:8]([C:6]([C:4]([C:5]1([H:16])[H:17])([H:14])[H:15])([H:19])[H:20])[O-:9].[H:13][C:1](=[O:2])[C:3]([H:10])([H:11])[H:12]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t6\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>C[CH:20]([CH:10]1CCC[C:11]1=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O C[CH:20]=[O:21].[CH2:10]1CC=C([CH2:11]1)[O-]>>C[CH:20]([CH2:10]CC=C([CH2+:11])[O-])[O-:21] 10,11=10,20;20,21=21
9114

---

[H:18][C:7]1=[C:8]([C:6]([C:4]([C:5]1([H:16])[H:17])([H:14])[H:15])([H:19])[H:20])[O-:9].[H:13][C:1](=[O:2])[C:3]([H:10])([H:11])[H:12]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t9\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>C[CH:20]([CH:10]1CCC[C:11]1=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-O > π^*_C=O C[CH:20]=[O:21].C1CC=[C:10](C1)[O-:11]>>C[CH:20]([C:10]1=CCCC1)[O-:21].[O:11] 10,11=10,20;20,21=21
9114

---

[H:18][C:7]1=[C:8]([C:6]([C:4]([C:5]1([H:16])[H:17])([H:14])[H:15])([H:19])[H:20])[O-:9].[H:13][C:1](=[O:2])[C:3]([H:10])([H:11])[H:12]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t19\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>C[CH:20]([CH:10]1CCC[C:11]1=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]1CCC=C1[O-].C[CH:20]=[O:21]>>[H+:11].C[CH:20]([CH:10]1CCC=C1[O-])[O-:21] 10,11=10,20;20,21=21
9114

---

[H:18][C:7]1=[C:8]([C:6]([C:4]([C:5]1([H:16])[H:17])([H:14])[H:15])([H:19])[H:20])[O-:9].[H:13][C:1](=[O:2])[C:3]([H:10])([H:11])[H:12]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]>>C[CH:20]([CH:10]1CCC[C:11]1=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π^*_C=O C[CH:20]=[O:21].C1CC=C(C1)[O-:10]>>C[CH:20]([O-:21])[O:10]C1=CCCC1 10=20;20,21=21
9114

---

[H:10018][C:10007]1=[C:10008]([C:10006]([C:10004]([C:10005]1([H:10016])[H:10017])([H:10014])[H:10015])([H:10019])[H:10020])[O-:10009].[H:18][C:7]1=[C:8]([C:6]([C:4]([C:5]1([H:16])[H:17])([H:14])[H:15])([H:19])[H:20])[O-:9].[H:13][C:1](=[O:2])[C:3]([H:10])([H:11])[H:12]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10019\tsigma\t10006\t2; 10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].C1CC=C(C1)[O-].C1C[CH:10]=[C:11](C1)[O-:12]>>C[CH:20]([CH:10]1CCC[C:11]1=[O:12])[O-:21].C1CC=C(C1)[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CCC=[C:22]1[O-:23].CC=O.C1C[CH:10]=[C:11](C1)[O-:12]>>[H:20][CH:10]1CCC[C:11]1=[O:12].CC=O.C1CC=[C:22]=[CH:21]1.[O-2:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
9115

---

[H:22][C:11]1([C:12](=[O:13])[C@@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@H](C)[C@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20]1(CCCC1=O)[C@@H](C)[O-:10].O>>[H-:21].C[C@@H]1[C@:20]2([O:10]1)CCCC2=O.O 10=20;20,21=21
9117

---

[H:22][C:11]1([C:12](=[O:13])[C@@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t11\t2; 12\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@H](C)[C@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@@H:23]([C:22]1=O)[C@@H](C)[O-:10].O>>[H:20][O:10][C@H](C)[C@H-:23]CC[CH:21]=[C:22]=O.O 10=20;20,21=21,22;22,23=23
9117

---

[H:22][C:11]1([C:12](=[O:13])[C@@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@H](C)[C@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCC(=O)[C@H]1[C@@H](C)[O-:10].O>>[H:20][O:10][C@H](C)[C@H]1[CH-:21]CCC1=O.O 10=20;20,21=21
9117

---

[H:22][C:11]1([C:12](=[O:13])[C@@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@H](C)[C@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@H]([C@H:10]1[CH2:11]CCC1=O)[O-]>>[H][C@@:10]([H:20])([C@@H](C)[O-])C(=O)CC[CH2+:11].[OH-:21] 10,11=10,20;20,21=21
9117

---

[H:17][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][C@@:22]1(CCC[C:21]1=[O:20])[C@@H](C)O.[OH-:10]>>[H-:23].C[C@H]([C@@:22]1=[C:21](CCC1)[O:20][OH:10])O 10=20;20,21=21,22;22,23=23
9120

---

[H:17][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t9\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][C@@:22]1(CCCC1=O)[C@@:21]([H:20])(C)O.[OH-:10]>>[H-:23].[H:20][OH:10].C[C@:21](=[C@:22]1CCCC1=O)O 10=20;20,21=21,22;22,23=23
9120

---

[H:17][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t9\t2; 3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21](C)([C@H:22]1CCC[C:23]1=O)O.[OH-:10]>>[H:20][OH:10].C[C@:21](=[C@@H:22]CCC[C-:23]=O)O 10=20;20,21=21,22;22,23=23
9120

---

[H:17][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t8\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@@H:23]([C:22]1=O)[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([C@H-:23]CC[CH:21]=[C:22]=O)O 10=20;20,21=21,22;22,23=23
9120

---

[H:17][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(C[CH2:10][CH2:11][C:22]1=[O:23])[C@@H](C)O.[OH-]>>[H:20][CH2:10]C[C@@:21](=[C:22]([CH2+:11])[O-:23])[C@@H](C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9120

---

[H:22][C:11]1([C:12](=[O:13])[C@@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@@H]([C@H]1CC[CH2:21][C:20]1=O)[O-:10].O>>C[C@H]1[C@H]([C:20](=O)[O:10]1)CC[CH2-:21].O 10=20;20,21=21
9123

---

[H:22][C:11]1([C:12](=[O:13])[C@@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t11\t2; 12\tpi\t13\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1CC[C@@H]([C:22]1=[O:23])[C@H](C)[O-:10].O>>[H:20][O:10][C@@H](C)[C@H]1CC[CH:21]=[C:22]1[O-:23].O 10=20;20,21=21,22;22,23=23
9123

---

[H:22][C:11]1([C:12](=[O:13])[C@@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].[CH3:11][C@@H:10]([C@H]1CCCC1=O)[O-]>>[H][C@:10]([H:20])([C@H]1CCCC1=O)[O-].[CH3+:11].[OH-:21] 10,11=10,20;20,21=21
9123

---

[H:22][C:11]1([C:12](=[O:13])[C@@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@H]([C@H:10]1CCC[C:11]1=O)[O-]>>[H][C@:10]([H:20])(CCC[C+:11]=O)[C@H](C)[O-].[OH-:21] 10,11=10,20;20,21=21
9123

---

[H:22][C:11]1([C:12](=[O:13])[C@@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@H]([C@H:10]1[CH2:11]CCC1=O)[O-]>>[H][C@@:10]([H:20])([C@H](C)[O-])C(=O)CC[CH2+:11].[OH-:21] 10,11=10,20;20,21=21
9123

---

[H:22][C:11]1([C:12](=[O:13])[C@@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]([C@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@H]([C@H]1CC[CH2:10][C:11]1=O)[O-]>>[H:20][CH2:10]CC[C@@H]([C+:11]=O)[C@H](C)[O-].[OH-:21] 10,11=10,20;20,21=21
9123

---

[H:17][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t6\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCC(=O)[C@@:22]1([H:23])[C@H](C)O.[OH-:10]>>[H-:23].[H:20][OH:10].C[C@@H]([C@:22]1=[CH:21]CCC1=O)O 10=20;20,21=21,22;22,23=23
9126

---

[H:17][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t6\t2; 7\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C(=O)[C@H]1[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@@H]([CH:21]=[CH2:22])C(=O)[CH2-:23])O 10=20;20,21=21,22;22,23=23
9126

---

[H:17][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t8\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@@H:23]([C:22]1=O)[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@H-:23]CC[CH:21]=[C:22]=O)O 10=20;20,21=21,22;22,23=23
9126

---

[H:17][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tsigma\t12\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-H [H:23][C@:22](C)([C@H]1CCCC1=O)[O:21][H:20].[OH-:10]>>[H-:23].[H:20][OH:10].C[C@:22](=[O:21])[C@H]1CCCC1=O 10=20;20,21=21,22;22,23=23
9126

---

[H:17][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C C[C@@H:21]([C@H]1CCCC1=O)[OH:20].[OH-:10]>>C[C@H-:21][C@H]1CCCC1=O.[OH:20][OH:10] 10=20;20,21=21
9126

---

[H:17][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@:11]([H:10])(C)O.[OH-]>>[H:20][H:10].C[C@@+:11]([C@@:21]1=[C:22](CCC1)[O-:23])O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9126

---

[H:17][C:8]1([C:1](=[O:2])[C@@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:10023][O-:10005].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10023\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.[OH-].[OH-:10]>>[H:20][OH:10].C[C@@H]([C@@:21]1=[C:22](CCC1)[O-:23])O.[OH-] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O-:20].C[C@@H]([C@H]1CCCC1=O)O.[OH-:10]>>[H-:21].C[C@@H]([C@H]1CCCC1=O)O.[OH:10][O-:20] 10=20;20,21=21
9127

---

[H:22][C:11]1([C:12](=[O:13])[C@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@H](C)[C@@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H:21]([C@@H:20]1CCCC1=O)[O-:10].O>>C[C@H-:21][O:10][C@H:20]1CCCC1=O.O 10=20;20,21=21
9129

---

[H:22][C:11]1([C:12](=[O:13])[C@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@H](C)[C@@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H]([C@@H:20]1CCC[C:21]1=O)[O-:10].O>>C[C@@H]1[C@H:20]([O:10]1)CCC[C-:21]=O.O 10=20;20,21=21
9129

---

[H:22][C:11]1([C:12](=[O:13])[C@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('5\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@H](C)[C@@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@H]([C@@H:10]1[CH2:11]CCC1=O)[O-]>>[H][C@:10]([H:20])([C@@H](C)[O-])C(=O)CC[CH2+:11].[OH-:21] 10,11=10,20;20,21=21
9129

---

[H:22][C:11]1([C:12](=[O:13])[C@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:10006][O:10007][H:10014].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H]([C@@H]1CCCC1=O)[O-:10].O>>[H:20][O:10][C@H](C)[C@@H]1CCCC1=O.O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH:21].C[C@H]([C@@H]1CCCC1=O)[O-].[OH2:10]>>[H:20][OH2+:10].C[C@H]([C@@H]1CCCC1=O)[O-].[OH-:21] 10=20;20,21=21
9131

---

[H:17][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@H]([C@@H:21]1[CH2:20]CCC1=O)O.[OH-:10]>>C[C@H]([C@@H-:21]C(=O)CC[CH2:20][OH:10])O 10=20;20,21=21
9132

---

[H:17][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t7\t2; 8\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1C[C@H]([C:23](=O)[CH2:22]1)[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([C@H](C[CH:21]=[CH2:22])[C-:23]=O)O 10=20;20,21=21,22;22,23=23
9132

---

[H:17][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C C[C@H]([C@@H]1CCC[C:21]1=[O:20])O.[OH-:10]>>C[C@H]([C@@H]1CCC[C-:21]1[O:20][OH:10])O 10=20;20,21=21
9132

---

[H:17][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@H:20]([C@@H:21]1CCCC1=O)O.[OH-:10]>>C[C@H:20](O)[OH:10].C1C[C@@H-:21]C(=O)C1 10=20;20,21=21
9132

---

[H:17][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tsigma\t12\t2; 9\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@H:22]([CH3:23])[C@@H]1CCCC1=O.[OH-:10]>>[H:20][OH:10].[CH3-:23].C1C[C@H](C(=O)C1)[C@H:22]=[O:21] 10=20;20,21=21,22;22,23=23
9132

---

[H:17][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O C[C@H:20]([C@@H]1CCCC1=O)[OH:21].[OH-:10]>>C[C@@H:20]([C@@H]1CCCC1=O)[OH:10].[OH-:21] 10=20;20,21=21
9132

---

[H:17][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@@H:11](C)[OH:10].[OH-]>>[H:20][OH:10].C[C@@H+:11][C@:21]1=[C:22](CCC1)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9132

---

[H:22][C:11]1([C:12](=[O:13])[C@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tpi\t12\t2; 5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][C@:22]1(CCC[C:21]1=[O:20])[C@H](C)[O-:10].O>>[H-:23].C[C@H]1[C@:22]2=[C:21](CCC2)[O:20][O:10]1.O 10=20;20,21=21,22;22,23=23
9135

---

[H:22][C:11]1([C:12](=[O:13])[C@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCC(=O)[C@@H]1[C@H](C)[O-:10].O>>[H-:21].C[C@H]1[C@@H]2[CH:20]([O:10]1)CCC2=O.O 10=20;20,21=21
9135

---

[H:22][C:11]1([C:12](=[O:13])[C@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t10\t2; 9\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CC(=O)[C@@H]([CH:22]1[H:23])[C@H](C)[O-:10].O>>[H-:23].[H:20][O:10][C@@H](C)[C@@H]1[CH:22]=[CH:21]CC1=O.O 10=20;20,21=21,22;22,23=23
9135

---

[H:22][C:11]1([C:12](=[O:13])[C@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1C[C@H]([C:23](=O)[CH2:22]1)[C@H](C)[O-:10].O>>[H:20][O:10][C@@H](C)[C@H](C[CH:21]=[CH2:22])[C-:23]=O.O 10=20;20,21=21,22;22,23=23
9135

---

[H:22][C:11]1([C:12](=[O:13])[C@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tpi\t12\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C C[C@@H]([C@@H]1CCC[C:21]1=[O:20])[O-:10].O>>C[C@H]1[C@@H]2CCC[C-:21]2[O:20][O:10]1.O 10=20;20,21=21
9135

---

[H:22][C:11]1([C:12](=[O:13])[C@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC[C@H](C1=O)[C@H](C)[O-:10].O>>[H:20][O:10][C@@H](C)[C@@H]1CC[CH-:21]C1=O.O 10=20;20,21=21
9135

---

[H:22][C:11]1([C:12](=[O:13])[C@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@H:10]([C@@H:11]1CCCC1=O)[O-]>>[H][C@:10]([H:20])(C)[O-].C1C[C@@H+:11]C(=O)C1.[OH-:21] 10,11=10,20;20,21=21
9135

---

[H:22][C:11]1([C:12](=[O:13])[C@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t1\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH:21].C[C@@H:10]([C@@H]1CCCC1=O)[O-:11]>>[H][C@@:10]([H:20])(C)[C@@H]1CCCC1=O.[OH-:21].[O:11] 10,11=10,20;20,21=21
9135

---

[H:22][C:11]1([C:12](=[O:13])[C@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@H]([C@@H:11]1CCC[C:10]1=O)[O-]>>[H:20][C:10](=O)CCC[C@H+:11][C@H](C)[O-].[OH-:21] 10,11=10,20;20,21=21
9135

---

[H:22][C:11]1([C:12](=[O:13])[C@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tpi\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][OH:21].C[C@@H]([C@@H]1CCC[C:10]1=[O:11])[O-]>>[H:20][C:10]1(CCC[C@H]1[C@H](C)[O-])[O+:11].[OH-:21] 10,11=10,20;20,21=21
9135

---

[H:22][C:11]1([C:12](=[O:13])[C@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('13\tpi\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]([C@@H]1CCCC1=O)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H]1CCCC1=O.[OH-:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][OH:21].C[C@@H]([C@@H]1CCC[C:11]1=[O:10])[O-]>>[H:20][O:10][C+:11]1CCC[C@H]1[C@H](C)[O-].[OH-:21] 10,11=10,20;20,21=21
9135

---

[H:22][C:11]1([C:12](=[O:13])[C@:5]([C:9]([C:10]1([H:20])[H:21])([H:18])[H:19])([H:8])[C@:3]([H:4])([C:2]([H:15])([H:16])[H:17])[O-:1])[H:23].[H:10006][O:10007][H:10014].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10006\tsigma\t10007\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H]([C@@H]1CCCC1=O)[O-:10].O>>[H:20][O:10][C@@H](C)[C@@H]1CCCC1=O.O.[OH-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH:11].[H:20][OH:21].C[C@@H]([C@@H]1CCCC1=O)[O-]>>[H:10][H:20].C[C@@H]([C@@H]1CCCC1=O)[O-].[OH-:21].[OH+:11] 10,11=10,20;20,21=21
9137

---

[H:17][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@@H]([C@@H:20]1CCC[C:21]1=O)O.[OH-:10]>>C[C@@H]([C@@H:20](CCC[C-:21]=O)[OH:10])O 10=20;20,21=21
9138

---

[H:17][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t7\t2; 6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@H:23](C(=O)C1)[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@@H-:23]C(=O)C[CH:21]=[CH2:22])O 10=20;20,21=21,22;22,23=23
9138

---

[H:17][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@@H]([C@@H]1C[CH2:21][CH2:20]C1=O)O.[OH-:10]>>C[C@@H]([C@H](C[CH2-:21])C(=O)[CH2:20][OH:10])O 10=20;20,21=21
9138

---

[H:17][C:8]1([C:1](=[O:2])[C@:3]([C:6]([C:7]1([H:15])[H:16])([H:13])[H:14])([H:4])[C@:9]([H:10])([C:11]([H:19])([H:20])[H:21])[O:12][H:22])[H:18].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C:22]1=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@:21]1=[C:22](CCC1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@@H]([C@@H]1CC[CH2:20][C:21]1=O)O.[OH-:10]>>C[C@@H]([C@H](CC[CH2:20][OH:10])[C-:21]=O)O 10=20;20,21=21
9138

---

[H:20][C:11]([H:21])([H:22])[C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C:6]([H:14])([H:15])[C:3]([H:4])([H:13])[C:1](=[O:2])[C:12]([H:23])([H:24])[H:25].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCCC(=O)C)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].CC(=O)CCC[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C(=O)CCCCC(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)CCCCC(=O)[CH2-:21] 10=20;20,21=21
9141

---

[H:20][C:11]([H:21])([H:22])[C:9](=[O:10])[C:8]([H:18])([H:19])[C:7]([H:16])([H:17])[C:6]([H:14])([H:15])[C:3]([H:4])([H:13])[C:1](=[O:2])[C:12]([H:23])([H:24])[H:25].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tpi\t9\t2; 8\tsigma\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCCC(=O)C)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].CC(=O)CCC[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12](CC[CH:21]([H:20])[C:22](=[O:23])C)[C:11](=[O:10])C.[OH-]>>[H+:13].[H:20][O:10][C:11](=[CH:12]CC[CH:21]=[C:22](C)[O-:23])C.[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9141

---

[H:20]/[C:7](=[C:8](/[C:10]([H:21])([H:22])[H:23])\[O-:9])/[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1](=[O:2])[C:3]([H:11])([H:12])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '16\tsigma\t5\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CCC/[CH:10]=[C:11](\C)/[O-:12]>>C[C:11](=[O:12])[CH:10]1CCC[C:20]1(C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21](C/[CH:10]=[C:11](\C)/[O-:12])CC(=O)C>>[H:20][CH:10](C[CH-:21]CC(=O)C)[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21
9144

---

[H:20]/[C:7](=[C:8](/[C:10]([H:21])([H:22])[H:23])\[O-:9])/[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1](=[O:2])[C:3]([H:11])([H:12])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CCC/[CH:10]=[C:11](\C)/[O-:12]>>C[C:11](=[O:12])[CH:10]1CCC[C:20]1(C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O C[C:20](=[O:21])[CH2:10][CH2:11]C/C=C(\C)/[O-]>>C[C:20](=[CH2:10])[O-:21].C/C(=C\C[CH2+:11])/[O-] 10,11=10,20;20,21=21
9144

---

[H:20]/[C:7](=[C:8](/[C:10]([H:21])([H:22])[H:23])\[O-:9])/[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1](=[O:2])[C:3]([H:11])([H:12])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CCC/[CH:10]=[C:11](\C)/[O-:12]>>C[C:11](=[O:12])[CH:10]1CCC[C:20]1(C)[O-:21] 10,11=10,20;12=11;20,21=21
π_C=C > π^*_C=O C[C:20](=[O:21])CCC/[CH:11]=[C:10](\C)/[O-]>>C[C:20]1(CCC[CH+:11][C:10]1(C)[O-])[O-:21] 10,11=10,20;20,21=21
9144

---

[H:10020]/[C:10007](=[C:10008](/[C:10010]([H:10021])([H:10022])[H:10023])\[O-:10009])/[C:10006]([H:10018])([H:10019])[C:10005]([H:10016])([H:10017])[C:10004]([H:10014])([H:10015])[C:10001](=[O:10002])[C:10003]([H:10011])([H:10012])[H:10013].[H:20]/[C:7](=[C:8](/[C:10]([H:21])([H:22])[H:23])\[O-:9])/[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1](=[O:2])[C:3]([H:11])([H:12])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10007\tsigma\t10020\t2')
n_O > π_C=C > π^*_C=O CC(=O)CCC/C=C(\C)/[O-].C[C:20](=[O:21])CCC/[CH:10]=[C:11](\C)/[O-:12]>>CC(=O)CCC/C=C(\C)/[O-].C[C:11](=[O:12])[CH:10]1CCC[C:20]1(C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21]/[C:20](=C(/C)\[O-])/CCCC(=O)C.CC(=O)CCC/[CH:10]=[C:11](\C)/[O-:12]>>[H-:21].CC(=O)CCC[CH:10]([C:11](=[O:12])C)/[C:20](=C(/C)\[O-])/CCCC(=O)C 10,11=10,20;12=11;20,21=21
9145

---

[H:20][C:10]1([C:9]([C@:5]([C@@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tpi\t3\t2; 5\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H]1CCC[C@]1(C)[O-:10]>>[H:20][O:10][C@]1(CCC[C@@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C C[C:21](=[O:20])[C@H:22]1CCC[C@:23]1(C)[O-:10].O>>C[C@@-:23]1CCC[C@H:22]=[C:21]([O:20][O:10]1)C.O 10=20;20,21=21,22;22,23=23
9147

---

[H:20][C:10]1([C:9]([C@:5]([C@@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '24\tsigma\t13\t2; 12\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H]1CCC[C@]1(C)[O-:10]>>[H:20][O:10][C@]1(CCC[C@@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]1(CCC[C@@H:23]1C(=O)C)[O-:10].O>>[H:20][O:10][C@:22](=[CH2:21])CCC[C@H-:23]C(=O)C.O 10=20;20,21=21,22;22,23=23
9147

---

[H:15][C:7]1([C:6]([C@:3]([C@@:9]([C:8]1([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[C:1](=[O:2])[C:12]([H:23])([H:24])[H:25])([H:13])[H:14])[H:16].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t23\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C@]1(C)O)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21]1CCC[C@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C(=O)[C@H]1CCC[C@]1(C)O.[OH-:10]>>[H-:21].C[C@@]1(CCC[C@@H]1C(=O)[CH2:20][OH:10])O 10=20;20,21=21
9150

---

[H:15][C:7]1([C:6]([C@:3]([C@@:9]([C:8]1([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[C:1](=[O:2])[C:12]([H:23])([H:24])[H:25])([H:13])[H:14])[H:16].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 12\tsigma\t23\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C@]1(C)O)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21]1CCC[C@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])[C@H]1CCC[C@]1(C)O.[OH-:10]>>[H-:23].C[C@@]1(CCC[C@@H]1[C:21](=[CH2:22])[O:20][OH:10])O 10=20;20,21=21,22;22,23=23
9150

---

[H:15][C:7]1([C:6]([C@:3]([C@@:9]([C:8]1([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[C:1](=[O:2])[C:12]([H:23])([H:24])[H:25])([H:13])[H:14])[H:16].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C@]1(C)O)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21]1CCC[C@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1CC[C@]([C@H]1C(=O)C)(C)O.[OH-:10]>>[H:20][OH:10].CC(=O)[C@H]1[CH-:21]CC[C@]1(C)O 10=20;20,21=21
9150

---

[H:15][C:7]1([C:6]([C@:3]([C@@:9]([C:8]1([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[C:1](=[O:2])[C:12]([H:23])([H:24])[H:25])([H:13])[H:14])[H:16].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('23\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C@]1(C)O)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21]1CCC[C@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11][C:22](=[O:23])[C@:21]1(CCC[C@]1(C)O)[H:20].[OH-]>>[H:20][H:10].C[C@@]1(CCC[C@@:21]1=[C:22]([CH2+:11])[O-:23])O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9150

---

[H:10015][C:10007]1([C:10006]([C@:10003]([C@@:10009]([C:10008]1([H:10017])[H:10018])([C:10010]([H:10019])([H:10020])[H:10021])[O:10011][H:10022])([H:10004])[C:10001](=[O:10002])[C:10012]([H:10023])([H:10024])[H:10025])([H:10013])[H:10014])[H:10016].[H:15][C:7]1([C:6]([C@:3]([C@@:9]([C:8]1([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[C:1](=[O:2])[C:12]([H:23])([H:24])[H:25])([H:13])[H:14])[H:16].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C@]1(C)O)[C:22](=[O:23])C.CC(=O)[C@H]1CCC[C@]1(C)O.[OH-:10]>>[H:20][OH:10].CC(=O)[C@H]1CCC[C@]1(C)O.C[C:22](=[C@:21]1CCC[C@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][C@@:12]1(CCC[C@]1(C)O)[C:11](=[O:10])C.[H:20][C@@:21]1(CCC[C@]1(C)O)[C:22](=[O:23])C.[OH-]>>[H+:13].[H:20][O:10][C:11](=[C@:12]1CCC[C@]1(C)O)C.C[C:22](=[C@:21]1CCC[C@]1(C)O)[O-:23].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9152

---

[H:20][C:10]1([C:9]([C@@:5]([C@@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tpi\t3\t2; 5\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H]1CCC[C@]1(C)[O-:10]>>[H:20][O:10][C@]1(CCC[C@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C C[C:21](=[O:20])[C@@H:22]1CCC[C@:23]1(C)[O-:10].O>>C[C@@-:23]1CCC[C@@H:22]=[C:21]([O:20][O:10]1)C.O 10=20;20,21=21,22;22,23=23
9153

---

[H:20][C:10]1([C:9]([C@@:5]([C@@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tsigma\t9\t2; 5\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H]1CCC[C@]1(C)[O-:10]>>[H:20][O:10][C@]1(CCC[C@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@:23]([C@@H:22]1C(=O)C)(C)[O-:10].O>>[H:20][O:10][C@-:23](C)CC[CH:21]=[C@@H:22]C(=O)C.O 10=20;20,21=21,22;22,23=23
9153

---

[H:20][C:10]1([C:9]([C@@:5]([C@@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H]1CCC[C@]1(C)[O-:10]>>[H:20][O:10][C@]1(CCC[C@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)[C@@H:20]1[CH2:21]CC[C@]1(C)[O-:10].O>>CC(=O)[C@@H:20]1[C@]([O:10]1)(C)CC[CH2-:21].O 10=20;20,21=21
9153

---

[H:20][C:10]1([C:9]([C@@:5]([C@@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H]1CCC[C@]1(C)[O-:10]>>[H:20][O:10][C@]1(CCC[C@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)[C@@H]1[CH2:20][CH2:21]C[C@]1(C)[O-:10].O>>CC(=O)[C@@H]1[CH2:20][O:10][C@@]1(C)C[CH2-:21].O 10=20;20,21=21
9153

---

[H:20][C:10]1([C:9]([C@@:5]([C@@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H]1CCC[C@]1(C)[O-:10]>>[H:20][O:10][C@]1(CCC[C@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)[C@@H]1[CH2:21][CH2:20]C[C@]1(C)[O-:10].O>>CC(=O)[C@H]([CH2-:21])[C@@]1(C[CH2:20][O:10]1)C.O 10=20;20,21=21
9153

---

[H:20][C:10]1([C:9]([C@@:5]([C@@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t11\t2; 10\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H]1CCC[C@]1(C)[O-:10]>>[H:20][O:10][C@]1(CCC[C@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1C[C@H]([C@@]([CH:21]1[H:20])(C)[O-:10])C(=O)C.O>>[H-:23].[H:20][O:10][C@]1([CH:21]=[CH:22]C[C@H]1C(=O)C)C.O 10=20;20,21=21,22;22,23=23
9153

---

[H:20][C:10]1([C:9]([C@@:5]([C@@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H]1CCC[C@]1(C)[O-:10]>>[H:20][O:10][C@]1(CCC[C@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)[C@@H]1C[CH2:21][CH2:20][C@]1(C)[O-:10].O>>CC(=O)[C@H](C[CH2-:21])[C@@]1([CH2:20][O:10]1)C.O 10=20;20,21=21
9153

---

[H:20][C:10]1([C:9]([C@@:5]([C@@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '24\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H]1CCC[C@]1(C)[O-:10]>>[H:20][O:10][C@]1(CCC[C@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@]1(CCC[C@H]1C(=O)C)[O-:10].O>>[H:20][O:10][C@]1(CCC[C@H]1C(=O)C)[CH2-:21].O 10=20;20,21=21
9153

---

[H:20][C:10]1([C:9]([C@@:5]([C@@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('4\tpi\t3\t2; 5\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H]1CCC[C@]1(C)[O-:10]>>[H:20][O:10][C@]1(CCC[C@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH:21].C[C:11](=[O:10])[C@@H:12]1[CH2:13]CC[C@]1(C)[O-]>>[H:20][O:10][C:11](=[C@H:12][C@](C)(CC[CH2+:13])[O-])C.[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9153

---

[H:15][C:7]1([C:6]([C@@:3]([C@@:9]([C:8]1([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[C:1](=[O:2])[C:12]([H:23])([H:24])[H:25])([H:13])[H:14])[H:16].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tsigma\t11\t2; 9\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C@]1(C)O)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21]1CCC[C@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@:22]1(CCC[C@H:23]1C(=O)C)C.[OH-:10]>>[H:20][OH:10].C[C@:22](=[O:21])CCC[C@@H-:23]C(=O)C 10=20;20,21=21,22;22,23=23
9156

---

[H:15][C:7]1([C:6]([C@@:3]([C@@:9]([C:8]1([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[C:1](=[O:2])[C:12]([H:23])([H:24])[H:25])([H:13])[H:14])[H:16].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t22\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C@]1(C)O)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21]1CCC[C@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O:20][C@]1(CCC[C@H]1C(=O)C)C.[OH-:10]>>[H-:21].CC(=O)[C@@H]1CCC[C@]1(C)[O:20][OH:10] 10=20;20,21=21
9156

---

[H:10015][C:10007]1([C:10006]([C@@:10003]([C@@:10009]([C:10008]1([H:10017])[H:10018])([C:10010]([H:10019])([H:10020])[H:10021])[O:10011][H:10022])([H:10004])[C:10001](=[O:10002])[C:10012]([H:10023])([H:10024])[H:10025])([H:10013])[H:10014])[H:10016].[H:15][C:7]1([C:6]([C@@:3]([C@@:9]([C:8]1([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[C:1](=[O:2])[C:12]([H:23])([H:24])[H:25])([H:13])[H:14])[H:16].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C@]1(C)O)[C:22](=[O:23])C.CC(=O)[C@@H]1CCC[C@]1(C)O.[OH-:10]>>[H:20][OH:10].CC(=O)[C@@H]1CCC[C@]1(C)O.C[C:22](=[C@@:21]1CCC[C@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C@]1(C)O)[C:22](=[O:23])C.C[C:11](=[O:10])[C@@H:12]1[CH2:13]CC[C@]1(C)O.[OH-]>>[H:20][O:10][C:11](=[C@H:12][C@](C)(CC[CH2+:13])O)C.C[C:22](=[C@@:21]1CCC[C@]1(C)O)[O-:23].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9158

---

[H:20][C:10]1([C:9]([C@:5]([C@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH:20].CC(=O)[C@H]1CCC[C@@]1(C)[O-:10]>>[H-:21].CC(=O)[C@H]1CCC[C@@]1(C)[O:10][OH:20] 10=20;20,21=21
9159

---

[H:20][C:10]1([C:9]([C@:5]([C@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=O)[C@H]1CCC[C@@]1(C)[O-:10].O>>[H-:21].C[C@@]12CCC[C@@H]1C(=O)[CH2:20][O:10]2.O 10=20;20,21=21
9159

---

[H:20][C:10]1([C:9]([C@:5]([C@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)[C@H]1C[CH2:20][CH2:21][C@@]1(C)[O-:10].O>>CC(=O)[C@H]1C[CH2:20][O:10][C@]1(C)[CH2-:21].O 10=20;20,21=21
9159

---

[H:20][C:10]1([C:9]([C@:5]([C@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tsigma\t9\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@@]([C@H]1C(=O)C)(C)[O-:10].O>>[H:20][O:10][C@](C)([CH2-:23])[C@H]([CH:21]=[CH2:22])C(=O)C.O 10=20;20,21=21,22;22,23=23
9159

---

[H:20][C:10]1([C:9]([C@:5]([C@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('24\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@]1(CCC[C@@H]1C(=O)C)[O-].[H:20][OH:21]>>[H:10][H:20].CC(=O)[C@H]1CCC[C@@]1([CH2+:11])[O-].[OH-:21] 10,11=10,20;20,21=21
9159

---

[H:20][C:10]1([C:9]([C@:5]([C@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:10006][O:10007][H:10014].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10006\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H]1CCC[C@@]1(C)[O-:10].O>>[H:20][O:10][C@@]1(CCC[C@@H]1C(=O)C)C.O.[OH-:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH:10].[H:20][OH:21].CC(=O)[C@H]1CCC[C@@]1(C)[O-]>>[H+:11].[H:20][OH:10].CC(=O)[C@H]1CCC[C@@]1(C)[O-].[OH-:21] 10,11=10,20;20,21=21
9161

---

[H:15][C:7]1([C:6]([C@:3]([C@:9]([C:8]1([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[C:1](=[O:2])[C:12]([H:23])([H:24])[H:25])([H:13])[H:14])[H:16].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t7\t2; 6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21]1CCC[C@@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@@H:23]([C@](C1)(C)O)C(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)[C@@H-:23][C@@](C)(C[CH:21]=[CH2:22])O 10=20;20,21=21,22;22,23=23
9162

---

[H:15][C:7]1([C:6]([C@:3]([C@:9]([C:8]1([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[C:1](=[O:2])[C:12]([H:23])([H:24])[H:25])([H:13])[H:14])[H:16].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21]1CCC[C@@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC(=O)[C@H]1C[CH2:20][CH2:21][C@@]1(C)O.[OH-:10]>>CC(=O)[C@@H](C[CH2:20][OH:10])[C@@](C)([CH2-:21])O 10=20;20,21=21
9162

---

[H:15][C:7]1([C:6]([C@:3]([C@:9]([C:8]1([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[C:1](=[O:2])[C:12]([H:23])([H:24])[H:25])([H:13])[H:14])[H:16].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t10\t2; 9\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21]1CCC[C@@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@:22]1(CCC[C@@H:23]1C(=O)C)O.[OH-:10]>>[H:20][OH:10].CC(=O)[C@@H-:23]CCC[C@:22](=[CH2:21])O 10=20;20,21=21,22;22,23=23
9162

---

[H:15][C:7]1([C:6]([C@:3]([C@:9]([C:8]1([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[C:1](=[O:2])[C:12]([H:23])([H:24])[H:25])([H:13])[H:14])[H:16].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21]1CCC[C@@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20][C@]1(CCC[C@@H]1C(=O)C)O.[OH-:10]>>[H-:21].CC(=O)[C@H]1CCC[C@@]1([CH2:20][OH:10])O 10=20;20,21=21
9162

---

[H:15][C:7]1([C:6]([C@:3]([C@:9]([C:8]1([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[C:1](=[O:2])[C:12]([H:23])([H:24])[H:25])([H:13])[H:14])[H:16].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21]1CCC[C@@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][C:21](=O)[C@H]1CCC[C@@]1(C)O.[OH-:10]>>C[C@]1(CCC[C@@H]1[C-:21]=O)O.[CH3:20][OH:10] 10=20;20,21=21
9162

---

[H:10015][C:10007]1([C:10006]([C@:10003]([C@:10009]([C:10008]1([H:10017])[H:10018])([C:10010]([H:10019])([H:10020])[H:10021])[O:10011][H:10022])([H:10004])[C:10001](=[O:10002])[C:10012]([H:10023])([H:10024])[H:10025])([H:10013])[H:10014])[H:10016].[H:15][C:7]1([C:6]([C@:3]([C@:9]([C:8]1([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[C:1](=[O:2])[C:12]([H:23])([H:24])[H:25])([H:13])[H:14])[H:16].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.CC(=O)[C@H]1CCC[C@@]1(C)O.[OH-:10]>>[H:20][OH:10].CC(=O)[C@H]1CCC[C@@]1(C)O.C[C:22](=[C@:21]1CCC[C@@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.C[C:11](=[O:10])[C@H:12]1[CH2:13]CC[C@@]1(C)O.[OH-]>>[H:20][O:10][C:11](=[C@@H:12][C@@](C)(CC[CH2+:13])O)C.C[C:22](=[C@:21]1CCC[C@@]1(C)O)[O-:23].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9164

---

[H:20][C:10]1([C:9]([C@@:5]([C@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=O)[C@@H]1CCC[C@@]1(C)[O-:10].O>>[H-:21].C[C@@]12CCC[C@H]1C(=O)[CH2:20][O:10]2.O 10=20;20,21=21
9165

---

[H:20][C:10]1([C:9]([C@@:5]([C@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)[C@@H]1[CH2:20][CH2:21]C[C@@]1(C)[O-:10].O>>CC(=O)[C@@H]1[CH2:20][O:10][C@]1(C)C[CH2-:21].O 10=20;20,21=21
9165

---

[H:20][C:10]1([C:9]([C@@:5]([C@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tsigma\t9\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@@]([C@@H]1C(=O)C)(C)[O-:10].O>>[H:20][O:10][C@](C)([CH2-:23])[C@@H]([CH:21]=[CH2:22])C(=O)C.O 10=20;20,21=21,22;22,23=23
9165

---

[H:20][C:10]1([C:9]([C@@:5]([C@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t11\t2; 12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@H]([C@:22]1([CH3:23])[O-:10])C(=O)C.O>>[H:20][O:10][C@:22]1=[CH:21]CC[C@H]1C(=O)C.[CH3-:23].O 10=20;20,21=21,22;22,23=23
9165

---

[H:20][C:10]1([C:9]([C@@:5]([C@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t24\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@]1(CCC[C@H]1C(=O)C)[O-:10].O>>[H-:21].CC(=O)[C@@H]1CCC[C@]12[CH2:20][O:10]2.O 10=20;20,21=21
9165

---

[H:20][C:10]1([C:9]([C@@:5]([C@:12]([C:11]1([H:22])[H:23])([C:13]([H:24])([H:25])[H:26])[O-:1])([H:8])[C:3](=[O:4])[C:2]([H:15])([H:16])[H:17])([H:18])[H:19])[H:21].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('13\tsigma\t12\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H]1CCC[C@@]1(C)[O-:10]>>[H:20][O:10][C@@]1(CCC[C@H]1C(=O)C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H]1CCC[C@@:11]1([CH3:10])[O-]>>[H:20][CH3:10].CC(=O)[C@@H]1CCC[C@@+:11]1[O-].[OH-:21] 10,11=10,20;20,21=21
9165

---

[H:15][C:7]1([C:6]([C@@:3]([C@:9]([C:8]1([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[C:1](=[O:2])[C:12]([H:23])([H:24])[H:25])([H:13])[H:14])[H:16].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21]1CCC[C@@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][C@:20]1(CCC[C@@]1(C)O)C(=O)C.[OH-:10]>>[H-:21].CC(=O)[C@:20]1(CCC[C@@]1(C)O)[OH:10] 10=20;20,21=21
9168

---

[H:15][C:7]1([C:6]([C@@:3]([C@:9]([C:8]1([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[C:1](=[O:2])[C:12]([H:23])([H:24])[H:25])([H:13])[H:14])[H:16].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21]1CCC[C@@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][C@:22]1(CCC[C@@]1(C)O)[C:21](=[O:20])C.[OH-:10]>>[H-:23].C[C:21](=[C@@:22]1CCC[C@@]1(C)O)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
9168

---

[H:15][C:7]1([C:6]([C@@:3]([C@:9]([C:8]1([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[C:1](=[O:2])[C:12]([H:23])([H:24])[H:25])([H:13])[H:14])[H:16].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t12\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(CCC[C@@]1(C)O)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21]1CCC[C@@]1(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[C@@H:23]1CCC[C@@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@]1(CCC[C@@H-:23]1)O.[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
9168

---

[H:13][C:9]1([C:1](=[O:2])[C:3]([C:6](=[O:7])[C:8]1([H:11])[H:12])([H:4])[C:10]([H:15])([H:16])[H:17])[H:14].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21]1([C:22](=[O:23])CCC1=O)C.[OH-:10]>>[H:20][OH:10].C[C:21]1=[C:22](CCC1=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC1C(=O)[CH2:21][CH2:20]C1=O.[OH-:10]>>CC(C(=O)[CH2-:21])C(=O)[CH2:20][OH:10] 10=20;20,21=21
9171

---

[H:15][C:10]([H:16])([H:17])[C:8](=[O:9])[C:7]([H:13])([H:14])[C:6]([H:11])([H:12])[C:1](=[O:2])[O:3][H:4].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CCC(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)CCC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]C(=O)CCC(=O)C.[OH-:10]>>[H-:21].CC(=O)CCC(=O)[O:20][OH:10] 10=20;20,21=21
9174

---

[H:15][C:10]([H:16])([H:17])[C:8](=[O:9])[C:7]([H:13])([H:14])[C:6]([H:11])([H:12])[C:1](=[O:2])[O:3][H:4].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CCC(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)CCC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-C CC(=O)CC[C:21](=O)[OH:20].[OH-:10]>>CC(=O)CC[C-:21]=O.[OH:20][OH:10] 10=20;20,21=21
9174

---

[H:15][C:10]([H:16])([H:17])[C:8](=[O:9])[C:7]([H:13])([H:14])[C:6]([H:11])([H:12])[C:1](=[O:2])[O:3][H:4].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CCC(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)CCC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CC(=O)C)C(=O)O.[OH-:10]>>[H-:21].CC(=O)C[CH:20](C(=O)O)[OH:10] 10=20;20,21=21
9174

---

[H:15][C:10]([H:16])([H:17])[C:8](=[O:9])[C:7]([H:13])([H:14])[C:6]([H:11])([H:12])[C:1](=[O:2])[O:3][H:4].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '15\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CCC(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)CCC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)CCC(=O)O.[OH-:10]>>[H:20][OH:10].[CH2-:21]C(=O)CCC(=O)O 10=20;20,21=21
9174

---

[H:15][C:10]([H:16])([H:17])[C:8](=[O:9])[C:7]([H:13])([H:14])[C:6]([H:11])([H:12])[C:1](=[O:2])[O:3][H:4].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('1\tsigma\t6\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CCC(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)CCC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][C:10](=O)[CH2:11]CC(=O)C.[OH-]>>[H:20][C:10](=O)[O-:21].CC(=O)C[CH2+:11].[OH-] 10,11=10,20;20,21=21
9174

---

[H:8][C:1](=[O:2])[C:3]([H:4])([H:6])[H:7].[H:9][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].[OH-:10]>>[H:20][OH:10].[CH2:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C=O.[OH-:10]>>[H:20][OH:10].[CH2-:21]C=O 10=20;20,21=21
9177

---

[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C > σ^*_C-H [H:23][CH2:22][CH:21]=[O:20].[CH2:10]=[CH:11][O-:12]>>[H-:23].[CH2:22]=[CH:21][O:20][CH2:10][CH:11]=[O:12] 10,11=10,20;12=11;20,21=21,22;22,23=23
9180

---

[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH2:21]C=O.[CH2:10]=[CH:11][O-:12]>>[H:20][CH2:10][CH:11]=[O:12].[CH2-:21]C=O 10,11=10,20;12=11;20,21=21
9180

---

[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10][CH:20]=[O:21].C=C[O-]>>[H+:11].C=C[O-].[CH2:10]=[CH:20][O-:21] 10,11=10,20;20,21=21
9180

---

[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][C:10](=C)[O-].C[CH:20]=[O:21]>>[H+:11].C[CH:20]([C:10](=C)[O-])[O-:21] 10,11=10,20;20,21=21
9180

---

[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][CH:20]=[O:21].C=C[O-]>>[H:10][CH:20]([CH2+:11])[O-:21].C=C[O-] 10,11=10,20;20,21=21
9180

---

[H:16][C:8](=[O:9])[C:5]([H:14])([H:15])[C@@:3]([H:4])([C:2]([H:11])([H:12])[H:13])[O-:1].[H:6][O:7][H:10]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tsigma\t5\t2; 3\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](C=O)[C@@H:22]([CH3:23])[O-:10].O>>[H:20][O:10][C@@H:22]=[CH:21]C=O.[CH3-:23].O 10=20;20,21=21,22;22,23=23
9183

---

[H:16][C:8](=[O:9])[C:5]([H:14])([H:15])[C@@:3]([H:4])([C:2]([H:11])([H:12])[H:13])[O-:1].[H:6][O:7][H:10]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tpi\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C C[C@H](C[CH:21]=[O:20])[O-:10].O>>C[C@@H]1C[CH-:21][O:20][O:10]1.O 10=20;20,21=21
9183

---

[H:16][C:8](=[O:9])[C:5]([H:14])([H:15])[C@@:3]([H:4])([C:2]([H:11])([H:12])[H:13])[O-:1].[H:10006][O:10007][H:10010].[H:6][O:7][H:10]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10006\tsigma\t10007\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H](CC=O)[O-:10].O>>[H:20][O:10][C@H](C)CC=O.O.[OH-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH:11].[H:20][OH:21].C[C@H](CC=O)[O-]>>[H:10][H:20].C[C@H](CC=O)[O-].[OH-:21].[OH+:11] 10,11=10,20;20,21=21
9185

---

[H:11][C:1](=[O:2])[C:3]([H:4])([H:10])[C@@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[O:9][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H:10]([CH3:11])O.[OH-]>>[H][C@@:10]([H:20])([CH:21]=[CH:22][O-:23])O.[CH3+:11].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9186

---

[H:16][C:8](=[O:9])[C:5]([H:14])([H:15])[C@:3]([H:4])([C:2]([H:11])([H:12])[H:13])[O-:1].[H:6][O:7][H:10]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t3\t2; 5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](C)CC=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](C)([CH2:22][CH:23]=O)[O-:10].O>>[H:20][O:10][C@:21](=[CH2:22])C.[CH-:23]=O.O 10=20;20,21=21,22;22,23=23
9189

---

[H:16][C:8](=[O:9])[C:5]([H:14])([H:15])[C@:3]([H:4])([C:2]([H:11])([H:12])[H:13])[O-:1].[H:6][O:7][H:10]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tpi\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](C)CC=O.[OH-:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][OH:21].C[C@@H](C[CH:10]=[O:11])[O-]>>[H:20][CH:10](C[C@H](C)[O-])[O+:11].[OH-:21] 10,11=10,20;20,21=21
9189

---

[H:11][C:1](=[O:2])[C:3]([H:4])([H:10])[C@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[O:9][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C@:21](C)(CC=O)O.[OH-:10]>>[H:20][OH:10].C[C@@-:21](CC=O)O 10=20;20,21=21
9192

---

[H:4][C:3]([H:7])([H:8])[C:1](=[O:2])[C:6]([H:9])([H:10])[H:11].[H:12][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O C[C:20](=[O:21])C.[OH-:10]>>C[C:20](C)([OH:10])[O-:21] 10=20;20,21=21
9195

---

[H:10018][C:10007](=[C:10008]([C:10005]([H:10015])([H:10016])[H:10017])[O-:10009])[H:10019].[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tsigma\t10005\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])C.CC(=C)[O-].C[C:11](=[CH2:10])[O-:12]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CC(=O)C.[CH3:21][C:20](=C)[O-].C[C:11](=[CH2:10])[O-:12]>>[CH3-:21].CC(=O)C.C[C:11](=[O:12])[CH2:10][C:20](=C)[O-] 10,11=10,20;12=11;20,21=21
9199

---

[H:12][C:2]([H:13])([H:14])[C:3](=[O:4])[C:5]([H:15])([H:16])[C:8]([C:9]([H:17])([H:18])[H:19])([C:10]([H:20])([H:21])[H:22])[O-:1].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t10\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22]([CH3:23])(CC(=O)C)[O-:10].O>>[H:20][O:10][C:22](=[CH2:21])CC(=O)C.[CH3-:23].O 10=20;20,21=21,22;22,23=23
9201

---

[H:12][C:6]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:7]([C:8]([H:15])([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C(=O)C)C(C)(C)O.[OH-:10]>>[H-:21].CC(=O)[CH:20](C(C)(C)O)[OH:10] 10=20;20,21=21
9204

---

[H:12][C:6]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:7]([C:8]([H:15])([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t10\t2; 7\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C:22](C)(C)[CH2:23]C(=O)C.[OH-:10]>>[H:20][OH:10].C[C:22](=[O:21])C.CC(=O)[CH2-:23] 10=20;20,21=21,22;22,23=23
9204

---

[H:12][C:6]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:7]([C:8]([H:15])([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t8\t2; 7\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](C)(CC(=O)C)[OH:23].[OH-:10]>>[H:20][OH:10].C[C:22](=[CH2:21])CC(=O)C.[OH-:23] 10=20;20,21=21,22;22,23=23
9204

---

[H:10012][C:10006]([H:10013])([H:10014])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10011])[C:10007]([C:10008]([H:10015])([H:10016])[H:10017])([C:10009]([H:10018])([H:10019])[H:10020])[O:10010][H:10021].[H:12][C:6]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:7]([C:8]([H:15])([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.CC(=O)CC(C)(C)O.[OH-:10]>>[H:20][OH:10].CC(=O)CC(C)(C)O.C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C(=O)C)C(C)(C)O.[H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.[OH-]>>[H:10][H:20].C[C:22](=[CH:21]C(C)(C)O)[O-:23].CC(=O)[CH+:11]C(C)(C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9206

---

[H:18]/[C:7](=[C:8](/[H:19])\[O-:9])/[C:5]([H:15])([H:16])[H:17].[H:14][C:1](=[O:2])[C:4]([H:12])([H:13])[C:3]([H:6])([H:10])[H:11]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('18\tsigma\t7\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC[CH:20]=[O:21].C/[CH:10]=[CH:11]/[O-:12]>>CC[CH:20]([CH:10](C)[CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10]/[C:11](=C\[O-])/C.CC[CH:20]=[O:21]>>[H:10][CH:20](CC)[O-:21].C/[C+:11]=C/[O-] 10,11=10,20;20,21=21
9213

---

[H:16][C:5](=[O:8])[C@@:3]([H:4])([C:2]([H:13])([H:14])[H:15])[C@:9]([H:10])([C:11]([H:17])([H:18])[H:19])[O-:1].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2; 3\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H](C=O)[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)[C@H](C)C=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](C)([C@H:22](C)[CH:23]=O)[O-:10].O>>[H:20][O:10][C@:21](=[C@H:22]C)C.[CH-:23]=O.O 10=20;20,21=21,22;22,23=23
9216

---

[H:14][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:11])([H:12])[H:13])[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:10][H:18].[H:19][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O [H:20][O:21][C@@H](C)[C@H](C)C=O.[OH-:10]>>[H:20][OH:10].C[C@H](C=O)[C@H](C)[O-:21] 10=20;20,21=21
9219

---

[H:14][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:11])([H:12])[H:13])[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:10][H:18].[H:19][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH2:10][C@:21]([H:20])([CH:22]=[O:23])[C@H](C)O.[OH-]>>[H+:11].[H:20][CH2:10][C@:21](=[CH:22][O-:23])[C@H](C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9219

---

[H:14][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:11])([H:12])[H:13])[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:10][H:18].[H:19][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@:11]([H:10])(C)O.[OH-]>>[H:20][H:10].C[C@:21](=[CH:22][O-:23])[C@+:11](C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9219

---

[H:14][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:11])([H:12])[H:13])[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:10][H:18].[H:19][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@H:11](C)[OH:10].[OH-]>>[H:20][OH:10].C[C@H+:11][C@@:21](=[CH:22][O-:23])C.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9219

---

[H:10014][C:10001](=[O:10002])[C@@:10003]([H:10004])([C:10006]([H:10011])([H:10012])[H:10013])[C@:10007]([H:10008])([C:10009]([H:10015])([H:10016])[H:10017])[O:10010][H:10018].[H:14][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:11])([H:12])[H:13])[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:10][H:18].[H:19][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@H](C)O.C[C@H](C=O)[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H](C=O)[C@H](C)O.C[C@@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@H](C)O.[CH3:13][C@H:12]([CH:11]=[O:10])[C@H](C)O.[OH-]>>[H:20][O:10][CH:11]=[C@H:12][C@H](C)O.[CH3+:13].C[C@@H]([C@@:21](=[CH:22][O-:23])C)O.[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9221

---

[H:16][C:5](=[O:8])[C@:3]([H:4])([C:2]([H:13])([H:14])[H:15])[C@:9]([H:10])([C:11]([H:17])([H:18])[H:19])[O-:1].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H](C=O)[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H](C)C=O.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].[CH3:11][C@@H:10](C=O)[C@H](C)[O-]>>[H][C@:10]([H:20])(C=O)[C@H](C)[O-].[CH3+:11].[OH-:21] 10,11=10,20;20,21=21
9222

---

[H:16][C:5](=[O:8])[C@:3]([H:4])([C:2]([H:13])([H:14])[H:15])[C@:9]([H:10])([C:11]([H:17])([H:18])[H:19])[O-:1].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('13\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H](C=O)[C@H](C)[O-:10]>>[H:20][O:10][C@@H](C)[C@@H](C)C=O.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@@H](C=O)[C@H](C)[O-].[H:20][OH:21]>>[H:10][H:20].C[C@@H]([C@@H]([CH2+:11])C=O)[O-].[OH-:21] 10,11=10,20;20,21=21
9222

---

[H:14][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:11])([H:12])[H:13])[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:10][H:18].[H:19][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](C)([C@@H:22]([CH3:23])C=O)O.[OH-:10]>>[H:20][OH:10].[CH3-:23].C[C@@:21](=[C@H:22]C=O)O 10=20;20,21=21,22;22,23=23
9225

---

[H:14][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:11])([H:12])[H:13])[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:10][H:18].[H:19][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@@H:21](C=O)[C@H:20](C)O.[OH-:10]>>C[C@H-:21]C=O.C[C@@H:20](O)[OH:10] 10=20;20,21=21
9225

---

[H:14][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:11])([H:12])[H:13])[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:10][H:18].[H:19][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@H](C)[OH:10].[OH-]>>[H:20][OH+:10][C@@H](C)[C@:21](=[CH:22][O-:23])C.[OH-] 10=20;20,21=21,22;22,23=23
9225

---

[H:16][C:5](=[O:8])[C@@:3]([H:4])([C:2]([H:13])([H:14])[H:15])[C@@:9]([H:10])([C:11]([H:17])([H:18])[H:19])[O-:1].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t3\t2; 2\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H](C=O)[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)[C@H](C)C=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][C@:21]([H:20])(C=O)[C@@H](C)[O-:10].O>>[H-:23].[H:20][O:10][C@H](C)[C@:21](=[CH2:22])C=O.O 10=20;20,21=21,22;22,23=23
9228

---

[H:16][C:5](=[O:8])[C@@:3]([H:4])([C:2]([H:13])([H:14])[H:15])[C@@:9]([H:10])([C:11]([H:17])([H:18])[H:19])[O-:1].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t3\t2; 9\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H](C=O)[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)[C@H](C)C=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21](C)(C=O)[C@@H:22]([CH3:23])[O-:10].O>>[H:20][O:10][C@@H:22]=[C@:21](C)C=O.[CH3-:23].O 10=20;20,21=21,22;22,23=23
9228

---

[H:16][C:5](=[O:8])[C@@:3]([H:4])([C:2]([H:13])([H:14])[H:15])[C@@:9]([H:10])([C:11]([H:17])([H:18])[H:19])[O-:1].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H](C=O)[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)[C@H](C)C=O.[OH-:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH2:10][C@H](C=O)[C@@H](C)[O-].[H:20][OH:21]>>[H+:11].[H:20][CH2:10][C@H](C=O)[C@@H](C)[O-].[OH-:21] 10,11=10,20;20,21=21
9228

---

[H:14][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:11])([H:12])[H:13])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:10][H:18].[H:19][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21](=O)[C@@H:22]([CH3:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].[CH3-:23].C[C@H]([C@@H:22]=[C:21]=O)O 10=20;20,21=21,22;22,23=23
9231

---

[H:14][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:11])([H:12])[H:13])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:10][H:18].[H:19][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@@H](C)O.[H:10][O-:11]>>[H:20][H:10].C[C@H]([C@@:21](=[CH:22][O-:23])C)O.[O:11] 10,11=10,20;20,21=21,22;22,23=23
9231

---

[H:16][C:5](=[O:8])[C@:3]([H:4])([C:2]([H:13])([H:14])[H:15])[C@@:9]([H:10])([C:11]([H:17])([H:18])[H:19])[O-:1].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tsigma\t5\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H](C=O)[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)[C@@H](C)C=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][C:21](=O)[C@:22]([H:23])(C)[C@@H](C)[O-:10].O>>[H-:23].[H:20][O:10][C@H](C)[C@:22](=[C:21]=O)C.O 10=20;20,21=21,22;22,23=23
9234

---

[H:16][C:5](=[O:8])[C@:3]([H:4])([C:2]([H:13])([H:14])[H:15])[C@@:9]([H:10])([C:11]([H:17])([H:18])[H:19])[O-:1].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2; 3\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H](C=O)[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)[C@@H](C)C=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21](C)([C@@H:22](C)[CH:23]=O)[O-:10].O>>[H:20][O:10][C@@:21](=[C@@H:22]C)C.[CH-:23]=O.O 10=20;20,21=21,22;22,23=23
9234

---

[H:16][C:5](=[O:8])[C@:3]([H:4])([C:2]([H:13])([H:14])[H:15])[C@@:9]([H:10])([C:11]([H:17])([H:18])[H:19])[O-:1].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t3\t2; 5\tpi\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H](C=O)[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)[C@@H](C)C=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](C)[O-:10].O>>[H:20][O:10][C@H](C)[C@:21](=[CH:22][O-:23])C.O 10=20;20,21=21,22;22,23=23
9234

---

[H:16][C:5](=[O:8])[C@:3]([H:4])([C:2]([H:13])([H:14])[H:15])[C@@:9]([H:10])([C:11]([H:17])([H:18])[H:19])[O-:1].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H](C=O)[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)[C@@H](C)C=O.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@H:11](C=O)[C@@H:10](C)[O-]>>[H][C@@:10]([H:20])(C)[O-].C[C@H+:11]C=O.[OH-:21] 10,11=10,20;20,21=21
9234

---

[H:16][C:5](=[O:8])[C@:3]([H:4])([C:2]([H:13])([H:14])[H:15])[C@@:9]([H:10])([C:11]([H:17])([H:18])[H:19])[O-:1].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H](C=O)[C@@H](C)[O-:10]>>[H:20][O:10][C@H](C)[C@@H](C)C=O.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@H]([C@@H](C)C=O)[O-].[H:20][OH:21]>>[H:10][H:20].C[C@@H](C=O)[C@@H]([CH2+:11])[O-].[OH-:21] 10,11=10,20;20,21=21
9234

---

[H:14][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:11])([H:12])[H:13])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:10][H:18].[H:19][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C [CH3:23][C@@H:22]([CH:21]=[O:20])[C@@H](C)O.[OH-:10]>>[CH3-:23].C[C@H]([C@H:22]=[CH:21][O:20][OH:10])O 10=20;20,21=21,22;22,23=23
9237

---

[H:14][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:11])([H:12])[H:13])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:10][H:18].[H:19][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t9\t2; 7\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@:22]([H:23])([C@@H](C)C=O)O.[OH-:10]>>[H-:23].[H:20][OH:10].C[C@@H](C=O)[C@@:22](=[CH2:21])O 10=20;20,21=21,22;22,23=23
9237

---

[H:14][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:11])([H:12])[H:13])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:10][H:18].[H:19][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C:21](=O)[C@H](C)[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C-:21]=O)[C@@H](C)O 10=20;20,21=21
9237

---

[H:22][C:11](=[O:12])[C@@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[C@@:4]([H:5])([C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])[O-:1].[H:6][O:7][H:13]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tpi\t11\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@H]([C@H](C)C=O)[O-:10]>>[H:20][O:10][C@H](CC)[C@H](C)C=O.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][C@@:22](C)([CH:21]=[O:20])[C@@H](CC)[O-:10].O>>[H-:23].CC[C@@H]1[C@@:22](=[CH:21][O:20][O:10]1)C.O 10=20;20,21=21,22;22,23=23
9240

---

[H:22][C:11](=[O:12])[C@@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[C@@:4]([H:5])([C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])[O-:1].[H:6][O:7][H:13]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '17\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@H]([C@H](C)C=O)[O-:10]>>[H:20][O:10][C@H](CC)[C@H](C)C=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[C@H]([C@H](C)C=O)[O-:10].O>>[H:20][O:10][C@H]([CH-:21]C)[C@H](C)C=O.O 10=20;20,21=21
9240

---

[H:22][C:11](=[O:12])[C@@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[C@@:4]([H:5])([C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])[O-:1].[H:6][O:7][H:13]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@H]([C@H](C)C=O)[O-:10]>>[H:20][O:10][C@H](CC)[C@H](C)C=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH:21].CC[C@H]([C@H](C)C=[O:10])[O-]>>[H:20][O+:10]=C[C@@H](C)[C@@H](CC)[O-].[OH-:21] 10=20;20,21=21
9240

---

[H:15][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:12])([H:13])[H:14])[C@@:7]([H:8])([C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20])[O:11][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@@H](CC)O.[OH-:10]>>[H:20][OH:10].CC[C@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[C@H]([C@H:20]([CH3:21])C=O)O.[OH-:10]>>[CH3-:21].CC[C@H]([C@H:20](C=O)[OH:10])O 10=20;20,21=21
9243

---

[H:15][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:12])([H:13])[H:14])[C@@:7]([H:8])([C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20])[O:11][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2; 3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@@H](CC)O.[OH-:10]>>[H:20][OH:10].CC[C@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21](CC)([C@H:22](C)[CH:23]=O)O.[OH-:10]>>[H:20][OH:10].CC[C@:21](=[C@H:22]C)O.[CH-:23]=O 10=20;20,21=21,22;22,23=23
9243

---

[H:15][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:12])([H:13])[H:14])[C@@:7]([H:8])([C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20])[O:11][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@@H](CC)O.[OH-:10]>>[H:20][OH:10].CC[C@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21][C@H](C=O)[C@@H](CC)O.[OH-:10]>>[H:20][OH:10].CC[C@H]([C@H]([CH2-:21])C=O)O 10=20;20,21=21
9243

---

[H:22][C:11](=[O:12])[C@@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[C@:4]([H:5])([C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])[O-:1].[H:6][O:7][H:13]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]([C@H](C)C=O)[O-:10]>>[H:20][O:10][C@@H](CC)[C@H](C)C=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]([CH2:22][CH3:23])([C@H](C)C=O)[O-:10].O>>[H:20][O:10][C@@:21](=[CH2:22])[C@H](C)C=O.[CH3-:23].O 10=20;20,21=21,22;22,23=23
9246

---

[H:22][C:11](=[O:12])[C@@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[C@:4]([H:5])([C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])[O-:1].[H:6][O:7][H:13]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]([C@H](C)C=O)[O-:10]>>[H:20][O:10][C@@H](CC)[C@H](C)C=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:21][C@@H:20]([C@H](C)C=O)[O-:10].O>>C[CH2-:21].C[C@H](C=O)[C@@H:20]=[O:10].O 10=20;20,21=21
9246

---

[H:22][C:11](=[O:12])[C@@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[C@:4]([H:5])([C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])[O-:1].[H:6][O:7][H:13]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tpi\t11\t2; 8\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]([C@H](C)C=O)[O-:10]>>[H:20][O:10][C@@H](CC)[C@H](C)C=O.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CC[C@@H]([C@H:22]([CH3:23])[CH:21]=[O:20])[O-:10].O>>[CH3-:23].CC[C@H]1[C@@H:22]=[CH:21][O:20][O:10]1.O 10=20;20,21=21,22;22,23=23
9246

---

[H:22][C:11](=[O:12])[C@@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[C@:4]([H:5])([C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])[O-:1].[H:6][O:7][H:13]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]([C@H](C)C=O)[O-:10]>>[H:20][O:10][C@@H](CC)[C@H](C)C=O.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CC[C@@H]([C@H:10](C)[CH:11]=O)[O-]>>[H][C@@:10]([H:20])(C)[C@H](CC)[O-].[CH+:11]=O.[OH-:21] 10,11=10,20;20,21=21
9246

---

[H:22][C:11](=[O:12])[C@@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[C@:4]([H:5])([C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])[O-:1].[H:10006][O:10007][H:10013].[H:6][O:7][H:13]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10006\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]([C@H](C)C=O)[O-:10].O>>[H:20][O:10][C@@H](CC)[C@H](C)C=O.O.[OH-:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH:10].[H:20][OH:21].CC[C@@H]([C@H](C)C=O)[O-]>>[H+:11].[H:20][OH:10].CC[C@@H]([C@H](C)C=O)[O-].[OH-:21] 10,11=10,20;20,21=21
9248

---

[H:15][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:12])([H:13])[H:14])[C@:7]([H:8])([C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20])[O:11][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@H](CC)O.[OH-:10]>>[H:20][OH:10].CC[C@@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C@@:21](C)(C=O)[C@H](CC)O.[OH-:10]>>[H:20][OH:10].CC[C@@H]([C@-:21](C)C=O)O 10=20;20,21=21
9249

---

[H:15][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:12])([H:13])[H:14])[C@:7]([H:8])([C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20])[O:11][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('21\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@H](CC)O.[OH-:10]>>[H:20][OH:10].CC[C@@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@H](CC)[O:11][H:10].[OH-]>>[H:20][H:10].CC[C@@H]([C@@:21](=[CH:22][O-:23])C)[O+:11].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9249

---

[H:10015][C:10001](=[O:10002])[C@@:10003]([H:10004])([C:10006]([H:10012])([H:10013])[H:10014])[C@:10007]([H:10008])([C:10009]([H:10016])([H:10017])[C:10010]([H:10018])([H:10019])[H:10020])[O:10011][H:10021].[H:15][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:12])([H:13])[H:14])[C@:7]([H:8])([C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20])[O:11][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@H](CC)O.CC[C@@H]([C@H](C)C=O)O.[OH-:10]>>[H:20][OH:10].CC[C@@H]([C@H](C)C=O)O.CC[C@@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@H](CC)O.CC[C@@H]([C@H:12]([CH3:13])[CH:11]=[O:10])O.[OH-]>>[H:20][O:10][CH:11]=[C@H:12][C@H](CC)O.[CH3+:13].CC[C@@H]([C@@:21](=[CH:22][O-:23])C)O.[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9251

---

[H:22][C:11](=[O:12])[C@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[C@@:4]([H:5])([C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])[O-:1].[H:6][O:7][H:13]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tsigma\t2\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@H]([C@@H](C)C=O)[O-:10]>>[H:20][O:10][C@H](CC)[C@@H](C)C=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][C@H:23]([C@@H](C)C=O)[O-:10].O>>[H:20][O:10][C@@H-:23][C@@H](C)C=O.[CH2:22]=[CH2:21].O 10=20;20,21=21,22;22,23=23
9252

---

[H:22][C:11](=[O:12])[C@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[C@@:4]([H:5])([C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])[O-:1].[H:6][O:7][H:13]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tsigma\t10\t2; 8\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@H]([C@@H](C)C=O)[O-:10]>>[H:20][O:10][C@H](CC)[C@@H](C)C=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22]([CH:23]=O)[C@@H](CC)[O-:10].O>>[H:20][O:10][C@H](CC)[C@H:22]=[CH2:21].[CH-:23]=O.O 10=20;20,21=21,22;22,23=23
9252

---

[H:22][C:11](=[O:12])[C@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[C@@:4]([H:5])([C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])[O-:1].[H:6][O:7][H:13]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@H]([C@@H](C)C=O)[O-:10]>>[H:20][O:10][C@H](CC)[C@@H](C)C=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21](C)(C=O)[C@@H](CC)[O-:10].O>>[H:20][O:10][C@H](CC)[C@@-:21](C)C=O.O 10=20;20,21=21
9252

---

[H:15][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:12])([H:13])[H:14])[C@@:7]([H:8])([C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20])[O:11][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](CC)O.[OH-:10]>>[H:20][OH:10].CC[C@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C@:21](C)(C=O)[C@@H](CC)O.[OH-:10]>>[H:20][OH:10].CC[C@H]([C@@-:21](C)C=O)O 10=20;20,21=21
9255

---

[H:15][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:12])([H:13])[H:14])[C@@:7]([H:8])([C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20])[O:11][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 7\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](CC)O.[OH-:10]>>[H:20][OH:10].CC[C@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](C)(C=O)[C@@H:22]([CH2:23]C)O.[OH-:10]>>[H:20][OH:10].C[CH2-:23].C[C@:21](=[C@H:22]O)C=O 10=20;20,21=21,22;22,23=23
9255

---

[H:15][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:12])([H:13])[H:14])[C@@:7]([H:8])([C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20])[O:11][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](CC)O.[OH-:10]>>[H:20][OH:10].CC[C@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C)[C@H]([C@@H](C)C=O)O.[OH-:10]>>[H-:21].C[C@@H](C=O)[C@@H]([CH:20](C)[OH:10])O 10=20;20,21=21
9255

---

[H:10015][C:10001](=[O:10002])[C@:10003]([H:10004])([C:10006]([H:10012])([H:10013])[H:10014])[C@@:10007]([H:10008])([C:10009]([H:10016])([H:10017])[C:10010]([H:10018])([H:10019])[H:10020])[O:10011][H:10021].[H:15][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:12])([H:13])[H:14])[C@@:7]([H:8])([C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20])[O:11][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@@H](CC)O.CC[C@H]([C@@H](C)C=O)O.[OH-:10]>>[H:20][OH:10].CC[C@H]([C@@H](C)C=O)O.CC[C@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][C@:11](C)(C=O)[C@@H](CC)O.[H:20][C@:21](C)([CH:22]=[O:23])[C@@H](CC)O.[OH-]>>[H:10][H:20].CC[C@H]([C@:21](=[CH:22][O-:23])C)O.CC[C@H]([C@@+:11](C)C=O)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9257

---

[H:22][C:11](=[O:12])[C@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[C@:4]([H:5])([C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])[O-:1].[H:6][O:7][H:13]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]([C@@H](C)C=O)[O-:10]>>[H:20][O:10][C@@H](CC)[C@@H](C)C=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@@H:21]([C@@H:20](C)C=O)[O-:10].O>>CC[C@@H-:21][O:10][C@H:20](C)C=O.O 10=20;20,21=21
9258

---

[H:22][C:11](=[O:12])[C@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[C@:4]([H:5])([C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])[O-:1].[H:6][O:7][H:13]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]([C@@H](C)C=O)[O-:10]>>[H:20][O:10][C@@H](CC)[C@@H](C)C=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@@H]([C@@H:20]([CH3:21])C=O)[O-:10].O>>[CH3-:21].CC[C@H]1[C@H:20]([O:10]1)C=O.O 10=20;20,21=21
9258

---

[H:22][C:11](=[O:12])[C@:8]([H:9])([C:10]([H:19])([H:20])[H:21])[C@:4]([H:5])([C:3]([H:17])([H:18])[C:2]([H:14])([H:15])[H:16])[O-:1].[H:10006][O:10007][H:10013].[H:6][O:7][H:13]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10006\tsigma\t10007\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@H]([C@@H](C)C=O)[O-:10].O>>[H:20][O:10][C@@H](CC)[C@@H](C)C=O.O.[OH-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH:11].[H:20][OH:21].CC[C@@H]([C@@H](C)C=O)[O-]>>[H:10][H:20].CC[C@@H]([C@@H](C)C=O)[O-].[OH-:21].[OH+:11] 10,11=10,20;20,21=21
9260

---

[H:15][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:12])([H:13])[H:14])[C@:7]([H:8])([C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20])[O:11][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@H](CC)O.[OH-:10]>>[H:20][OH:10].CC[C@@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[C@@H]([C@@H:20]([CH3:21])C=O)O.[OH-:10]>>[CH3-:21].CC[C@@H]([C@@H:20](C=O)[OH:10])O 10=20;20,21=21
9261

---

[H:15][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:12])([H:13])[H:14])[C@:7]([H:8])([C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20])[O:11][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t7\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@H](CC)O.[OH-:10]>>[H:20][OH:10].CC[C@@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](CC)([C@@H:22]([CH3:23])C=O)O.[OH-:10]>>[H:20][OH:10].[CH3-:23].CC[C@@:21](=[C@H:22]C=O)O 10=20;20,21=21,22;22,23=23
9261

---

[H:15][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:12])([H:13])[H:14])[C@:7]([H:8])([C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20])[O:11][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t9\t2; 7\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@H](CC)O.[OH-:10]>>[H:20][OH:10].CC[C@@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](C)[C@@:22]([H:23])([C@@H](C)C=O)O.[OH-:10]>>[H-:23].[H:20][OH:10].C[CH:21]=[C@@:22]([C@@H](C)C=O)O 10=20;20,21=21,22;22,23=23
9261

---

[H:15][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:12])([H:13])[H:14])[C@:7]([H:8])([C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20])[O:11][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t10\t2; 9\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@H](CC)O.[OH-:10]>>[H:20][OH:10].CC[C@@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][C@@H:23]([C@@H](C)C=O)O.[OH-:10]>>[H:20][OH:10].C[C@H]([C@@H-:23]O)C=O.[CH2:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
9261

---

[H:15][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:12])([H:13])[H:14])[C@:7]([H:8])([C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20])[O:11][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@H](CC)O.[OH-:10]>>[H:20][OH:10].CC[C@@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C[C@@H]([C@@H](C)C=O)O.[OH-:10]>>[H:20][OH:10].C[C@@H](C=O)[C@H](C[CH2-:21])O 10=20;20,21=21
9261

---

[H:10015][C:10001](=[O:10002])[C@:10003]([H:10004])([C:10006]([H:10012])([H:10013])[H:10014])[C@:10007]([H:10008])([C:10009]([H:10016])([H:10017])[C:10010]([H:10018])([H:10019])[H:10020])[O:10011][H:10021].[H:15][C:1](=[O:2])[C@:3]([H:4])([C:6]([H:12])([H:13])[H:14])[C@:7]([H:8])([C:9]([H:16])([H:17])[C:10]([H:18])([H:19])[H:20])[O:11][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@H](CC)O.CC[C@@H]([C@@H](C)C=O)O.[OH-:10]>>[H:20][OH:10].CC[C@@H]([C@@H](C)C=O)O.CC[C@@H]([C@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([CH:22]=[O:23])[C@H](CC)O.CC[C@@H]([C@@H:12]([CH3:13])[CH:11]=[O:10])O.[OH-]>>[H:20][O:10][CH:11]=[C@@H:12][C@H](CC)O.[CH3+:13].CC[C@@H]([C@:21](=[CH:22][O-:23])C)O.[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9263

---

[H:18][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:19])[H:20])[C:1](=[O:2])[H:23])[H:21])[H:22].[H:16][C:7](=[C:8]([C:3]([H:13])([H:14])[H:15])[O-:9])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '18\tsigma\t4\t2; 5\tpi\t6\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH:20]=[O:21]>>C[C:11](=[O:12])[CH2:10][CH:20](c1ccccc1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc([cH:23][cH:22]1)C=O.C[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])C.[cH-:23]=c(c=c[c:21]=[cH:22])C=O 10,11=10,20;12=11;20,21=21,22;22,23=23
9267

---

[H:18][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:19])[H:20])[C:1](=[O:2])[H:23])[H:21])[H:22].[H:16][C:7](=[C:8]([C:3]([H:13])([H:14])[H:15])[O-:9])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '19\tsigma\t5\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH:20]=[O:21]>>C[C:11](=[O:12])[CH2:10][CH:20](c1ccccc1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][c:21]1cccc(c1)C=O.C[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])C.c1c[c-:21]cc(c1)C=O 10,11=10,20;12=11;20,21=21
9267

---

[H:18][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:19])[H:20])[C:1](=[O:2])[H:23])[H:21])[H:22].[H:16][C:7](=[C:8]([C:3]([H:13])([H:14])[H:15])[O-:9])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tpi\t6\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH:20]=[O:21]>>C[C:11](=[O:12])[CH2:10][CH:20](c1ccccc1)[O-:21] 10,11=10,20;12=11;20,21=21
π_C-C > π^*_C=O CC(=C)[O-].c1ccc([cH:11][cH:10]1)[CH:20]=[O:21]>>[cH+:11]=c1ccc[cH:10][CH:20]1[O-:21].CC(=C)[O-] 10,11=10,20;20,21=21
9267

---

[H:18][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:19])[H:20])[C:1](=[O:2])[H:23])[H:21])[H:22].[H:16][C:7](=[C:8]([C:3]([H:13])([H:14])[H:15])[O-:9])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tpi\t4\t2; 5\tpi\t6\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH:20]=[O:21]>>C[C:11](=[O:12])[CH2:10][CH:20](c1ccccc1)[O-:21] 10,11=10,20;12=11;20,21=21
π_C-C > π_C-C > π^*_C=O CC(=C)[O-].[cH:11]1[cH:10]cc([cH:13][cH:12]1)[CH:20]=[O:21]>>[cH:11]=[cH:12].[cH+:13]=c1c[cH:10][CH:20]1[O-:21].CC(=C)[O-] 10,11=10,20;12,13=11,12;20,21=21
9267

---

[H:18][c:4]1[c:12]([c:11]([c:10]([c:6]([c:5]1[H:19])[H:20])[C:1](=[O:2])[H:23])[H:21])[H:22].[H:16][C:7](=[C:8]([C:3]([H:13])([H:14])[H:15])[O-:9])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tpi\t4\t2; 5\tsigma\t19\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].c1ccc(cc1)[CH:20]=[O:21]>>C[C:11](=[O:12])[CH2:10][CH:20](c1ccccc1)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_C-C > π^*_C=O [H:13][c:12]1[cH:11][cH:10]cc(c1)[CH:20]=[O:21].CC(=C)[O-]>>[H+:13].[cH:11]=[c:12]c=c1c[cH:10][CH:20]1[O-:21].CC(=C)[O-] 10,11=10,20;12,13=11,12;20,21=21
9267

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C@@:8]([H:9])([C:5]([H:20])([H:21])[C:3](=[O:4])[C:2]([H:17])([H:18])[H:19])[O-:1])[H:26])[H:25].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t5\t2; 8\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)C)c1ccccc1.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([C@H:22]([c:23]1ccccc1)[O-:10])C(=O)C.O>>[H:20][O:10][C@@H:22]=[CH:21]C(=O)C.c1cc[c-:23]cc1.O 10=20;20,21=21,22;22,23=23
9270

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C@@:8]([H:9])([C:5]([H:20])([H:21])[C:3](=[O:4])[C:2]([H:17])([H:18])[H:19])[O-:1])[H:26])[H:25].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t8\t2; 10\tpi\t15\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)C)c1ccccc1.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][C@@:21](CC(=O)C)([c:22]1[cH:23]cccc1)[O-:10].O>>[H:20][O:10][C@@:21](=[c:22]=cc=cc=[cH-:23])CC(=O)C.O 10=20;20,21=21,22;22,23=23
9270

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C@@:8]([H:9])([C:5]([H:20])([H:21])[C:3](=[O:4])[C:2]([H:17])([H:18])[H:19])[O-:1])[H:26])[H:25].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)C)c1ccccc1.[OH-:21] 10=20;20,21=21
n_O > σ^*_C:C CC(=O)C[C@H]([c:20]1cccc[cH:21]1)[O-:10].O>>CC(=O)C[C@@H]1[c:20]2([cH-:21]cccc2)[O:10]1.O 10=20;20,21=21
9270

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C@@:8]([H:9])([C:5]([H:20])([H:21])[C:3](=[O:4])[C:2]([H:17])([H:18])[H:19])[O-:1])[H:26])[H:25].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t8\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)C)c1ccccc1.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][C@@:21](CC(=O)C)([c:22]1cccc[cH:23]1)[O-:10].O>>[H:20][O:10][C@@:21](=[c:22]1[cH-:23]cccc1)CC(=O)C.O 10=20;20,21=21,22;22,23=23
9270

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C@@:8]([H:9])([C:5]([H:20])([H:21])[C:3](=[O:4])[C:2]([H:17])([H:18])[H:19])[O-:1])[H:26])[H:25].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)C)c1ccccc1.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccccc1[C@@H](CC(=O)C)[O-:10].O>>[H-:21].CC(=O)C[C@@H]1c2cccc[c:20]2[O:10]1.O 10=20;20,21=21
9270

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C@@:8]([H:9])([C:5]([H:20])([H:21])[C:3](=[O:4])[C:2]([H:17])([H:18])[H:19])[O-:1])[H:26])[H:25].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t11\t2; 12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)C)c1ccccc1.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1[C@@H](CC(=O)C)[O-:10].O>>[H:20][O:10][C@H](CC(=O)C)c1c[cH][cH-:23][cH:22][c:21]1.O 10=20;20,21=21,22;22,23=23
9270

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C@@:8]([H:9])([C:5]([H:20])([H:21])[C:3](=[O:4])[C:2]([H:17])([H:18])[H:19])[O-:1])[H:26])[H:25].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t24\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)C)c1ccccc1.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1)[C@@H](CC(=O)C)[O-:10].O>>[H-:21].CC(=O)C[C@@H]1c2cc[c:20](cc2)[O:10]1.O 10=20;20,21=21
9270

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C@@:8]([H:9])([C:5]([H:20])([H:21])[C:3](=[O:4])[C:2]([H:17])([H:18])[H:19])[O-:1])[H:26])[H:25].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tpi\t13\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)C)c1ccccc1.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C CC(=O)C[C@H](c1c[cH:20][cH:21]cc1)[O-:10].O>>[cH-:21]=cc=c1c[cH:20][O:10][C@@H]1CC(=O)C.O 10=20;20,21=21
9270

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C@@:8]([H:9])([C:5]([H:20])([H:21])[C:3](=[O:4])[C:2]([H:17])([H:18])[H:19])[O-:1])[H:26])[H:25].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '24\tsigma\t13\t2; 14\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)C)c1ccccc1.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)[C@@H](CC(=O)C)[O-:10].O>>[H:20][O:10][C@H](CC(=O)C)[c]1[cH-:23][cH:22][c:21]cc1.O 10=20;20,21=21,22;22,23=23
9270

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C@@:8]([H:9])([C:5]([H:20])([H:21])[C:3](=[O:4])[C:2]([H:17])([H:18])[H:19])[O-:1])[H:26])[H:25].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)C)c1ccccc1.[OH-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH:21].CC(=O)C[C@H](c1cc[cH:11][cH:10]c1)[O-]>>[H:20][cH:10]1cc(cc[cH+:11]1)[C@@H](CC(=O)C)[O-].[OH-:21] 10,11=10,20;20,21=21
9270

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C@@:8]([H:9])([C:5]([H:20])([H:21])[C:3](=[O:4])[C:2]([H:17])([H:18])[H:19])[O-:1])[H:26])[H:25].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsigma\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)C[C@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@H](CC(=O)C)c1ccccc1.[OH-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH:21].CC(=O)C[C@H:11](c1ccccc1)[O-:10]>>[H:20][O-:10].CC(=O)C[C@@H+:11]c1ccccc1.[OH-:21] 10,11=10,20;20,21=21
9270

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C@:8]([H:9])([C:5]([H:20])([H:21])[C:3](=[O:4])[C:2]([H:17])([H:18])[H:19])[O-:1])[H:26])[H:25].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '26\tsigma\t15\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)C[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@@H](CC(=O)C)c1ccccc1.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1[C@H](CC(=O)C)[O-:10].O>>[H:20][O:10][C@@H](CC(=O)C)[c:22]1[cH-:23]ccc[c:21]1.O 10=20;20,21=21,22;22,23=23
9276

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C@:8]([H:9])([C:5]([H:20])([H:21])[C:3](=[O:4])[C:2]([H:17])([H:18])[H:19])[O-:1])[H:26])[H:25].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '23\tsigma\t12\t2; 11\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)C[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@@H](CC(=O)C)c1ccccc1.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][c:21]1cccc([c:22]1[H:23])[C@H](CC(=O)C)[O-:10].O>>[H-:23].[H:20][O:10][C@@H](CC(=O)C)c1ccc[c:21][c:22]1.O 10=20;20,21=21,22;22,23=23
9276

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C@:8]([H:9])([C:5]([H:20])([H:21])[C:3](=[O:4])[C:2]([H:17])([H:18])[H:19])[O-:1])[H:26])[H:25].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tpi\t14\t2; 15\tpi\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)C[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@@H](CC(=O)C)c1ccccc1.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC(=O)C[C@@H]([c:23]1[cH:22][cH:21][cH:20]cc1)[O-:10].O>>[cH:21]=[cH:22].CC(=O)C[C@H]1[c-:23]cc[cH:20][O:10]1.O 10=20;20,21=21,22;22,23=23
9276

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C@:8]([H:9])([C:5]([H:20])([H:21])[C:3](=[O:4])[C:2]([H:17])([H:18])[H:19])[O-:1])[H:26])[H:25].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '24\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)C[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@@H](CC(=O)C)c1ccccc1.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1)[C@H](CC(=O)C)[O-:10].O>>[H:20][O:10][C@@H](CC(=O)C)c1cc[c-:21]cc1.O 10=20;20,21=21
9276

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C@:8]([H:9])([C:5]([H:20])([H:21])[C:3](=[O:4])[C:2]([H:17])([H:18])[H:19])[O-:1])[H:26])[H:25].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)C[C@@H](c1ccccc1)[O-:10]>>[H:20][O:10][C@@H](CC(=O)C)c1ccccc1.[OH-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH:21].CC(=O)C[C@@H]([c:11]1cccc[cH:10]1)[O-]>>[H:20][cH:10]1cccc[c+:11]1[C@H](CC(=O)C)[O-].[OH-:21] 10,11=10,20;20,21=21
9276

---

[H:19][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:18])[H:17])[C@:6]([H:7])([C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:23])([H:24])[H:25])[O:14][H:22])[H:21])[H:20].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@@H](c1ccccc1)O)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21][C@@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C C[C:21](=[O:20])[CH2:22][C@@H:23](c1ccccc1)O.[OH-:10]>>C[C:21](=[CH2:22])[O:20][OH:10].c1ccc(cc1)[C@@H-:23]O 10=20;20,21=21,22;22,23=23
9279

---

[H:19][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:18])[H:17])[C@:6]([H:7])([C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:23])([H:24])[H:25])[O:14][H:22])[H:21])[H:20].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 6\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@@H](c1ccccc1)O)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21][C@@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]([C@@H:22](c1ccccc1)[OH:23])C(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)[CH:21]=[C@H:22]c1ccccc1.[OH-:23] 10=20;20,21=21,22;22,23=23
9279

---

[H:19][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:18])[H:17])[C@:6]([H:7])([C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:23])([H:24])[H:25])[O:14][H:22])[H:21])[H:20].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t9\t2; 8\tpi\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@@H](c1ccccc1)O)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21][C@@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[cH:23][c:22]1[C@H](CC(=O)C)O.[OH-:10]>>[H:20][OH:10].[cH-:23]=cc=c[c:21]=[c:22][C@H](CC(=O)C)O 10=20;20,21=21,22;22,23=23
9279

---

[H:19][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:18])[H:17])[C@:6]([H:7])([C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:23])([H:24])[H:25])[O:14][H:22])[H:21])[H:20].[H:26][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@@H](c1ccccc1)O)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21][C@@H](c1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C@@H]([c:10]1cccc[cH:11]1)O)[C:22](=[O:23])C.[OH-]>>[H:20][c:10]1(cccc[cH+:11]1)[C@H]([CH:21]=[C:22](C)[O-:23])O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9279

---

[H:8][C:1](=[O:2])[C:3]([H:4])([H:6])[H:7].[H:9][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].[OH-:10]>>[H:20][OH:10].[CH2:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][CH:21]=[O:20].[OH-:10]>>[H-:23].[CH2:22]=[CH:21][O:20][OH:10] 10=20;20,21=21,22;22,23=23
9282

---

[H:15][c:3]1[c:11]([c:10]([c:6]([c:5]([c:4]1[H:16])[H:17])[C:1](=[O:2])[H:20])[H:18])[H:19].[H:12][C:7](=[C:8]([H:14])[O-:9])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O [CH2:10]=[CH:11][O-:12].c1ccc(cc1)[CH:20]=[O:21]>>c1ccc(cc1)[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][C:11](=C)[O-].c1ccc(cc1)[CH:20]=[O:21]>>[H:10][CH:20](c1ccccc1)[O-:21].C=[C+:11][O-] 10,11=10,20;20,21=21
9285

---

[H:15][c:3]1[c:11]([c:10]([c:6]([c:5]([c:4]1[H:16])[H:17])[C:1](=[O:2])[H:20])[H:18])[H:19].[H:10012][C:10007](=[C:10008]([H:10014])[O-:10009])[H:10013].[H:12][C:7](=[C:8]([H:14])[O-:9])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10014\tsigma\t10008\t2; 10007\tsigma\t10012\t2')
n_O > π_C=C > π^*_C=O C=C[O-].[CH2:10]=[CH:11][O-:12].c1ccc(cc1)[CH:20]=[O:21]>>C=C[O-].c1ccc(cc1)[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:23][CH:22]=[C:21]([H:20])[O-].[CH2:10]=[CH:11][O-:12].c1ccc(cc1)C=O>>[H-:23].[H:20][CH2:10][CH:11]=[O:12].[CH:22]#[C:21][O-].c1ccc(cc1)C=O 10,11=10,20;12=11;20,21=21,22;22,23=23
9286

---

[H:10011][C:10007](=[C:10008]([H:10013])[O-:10009])[H:10012].[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tsigma\t10013\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].C=C[O-].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21].C=C[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][C:20](=C)[O-].CC=O.[CH2:10]=[CH:11][O-:12]>>[H-:21].CC=O.C=[C:20]([CH2:10][CH:11]=[O:12])[O-] 10,11=10,20;12=11;20,21=21
9289

---

[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10010][C:10001](=[O:10002])[C:10003]([H:10004])([H:10005])[H:10006].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10010\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC=O.C[CH:20]=[O:21].[CH2:10]=[CH:11][O-:12]>>CC=O.C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][C:10](=O)C.C[CH:20]=[O:21].C=C[O-]>>[H+:11].C[CH:20]([C:10](=O)C)[O-:21].C=C[O-] 10,11=10,20;20,21=21
9290

---

[H:16][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:17])[H:18])[C@:10]([H:11])([C:12]([H:21])([H:22])[C:13](=[O:14])[H:23])[O-:1])[H:19])[H:20].[H:6][O:7][H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tsigma\t8\t2; 9\tpi\t2\t2')
n_O > σ^*_H-O [H:20][OH:21].c1ccc(cc1)[C@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](CC=O)c1ccccc1.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1[C@H](CC=O)[O-:10].O>>[H:20][O:10][C@@H](CC=O)c(=cc=[cH-:23])[c:21]=[cH:22].O 10=20;20,21=21,22;22,23=23
9291

---

[H:16][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:17])[H:18])[C@:10]([H:11])([C:12]([H:21])([H:22])[C:13](=[O:14])[H:23])[O-:1])[H:19])[H:20].[H:6][O:7][H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t16\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].c1ccc(cc1)[C@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](CC=O)c1ccccc1.[OH-:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][c:10]1ccc(cc1)[C@H](CC=O)[O-].[H:20][OH:21]>>[H+:11].[H:20][c:10]1ccc(cc1)[C@H](CC=O)[O-].[OH-:21] 10,11=10,20;20,21=21
9291

---

[H:19][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:18])[H:17])[C@:6]([H:7])([C:3]([H:4])([H:15])[C:1](=[O:2])[H:16])[O:14][H:22])[H:21])[H:20].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](c1ccccc1)O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](C=O)[C@@H](c1ccccc1)O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)[C@H]([CH-:21]C=O)O 10=20;20,21=21
9294

---

[H:19][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:18])[H:17])[C@:6]([H:7])([C:3]([H:4])([H:15])[C:1](=[O:2])[H:16])[O:14][H:22])[H:21])[H:20].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](c1ccccc1)O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C c1cc[c:20](cc1)[C@H:21](CC=O)O.[OH-:10]>>c1cc[c:20](cc1)[OH:10].C([C@@H-:21]O)C=O 10=20;20,21=21
9294

---

[H:19][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:18])[H:17])[C@:6]([H:7])([C:3]([H:4])([H:15])[C:1](=[O:2])[H:16])[O:14][H:22])[H:21])[H:20].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t9\t2; 8\tpi\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](c1ccccc1)O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[cH:23][c:22]1[C@H](CC=O)O.[OH-:10]>>[H:20][OH:10].[cH-:23]=cc=c[c:21]=[c:22][C@H](CC=O)O 10=20;20,21=21,22;22,23=23
9294

---

[H:19][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:18])[H:17])[C@:6]([H:7])([C:3]([H:4])([H:15])[C:1](=[O:2])[H:16])[O:14][H:22])[H:21])[H:20].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](c1ccccc1)O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C c1ccc(cc1)[C@H:21](CC=O)[OH:20].[OH-:10]>>c1ccc(cc1)[C@@H-:21]CC=O.[OH:20][OH:10] 10=20;20,21=21
9294

---

[H:19][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:18])[H:17])[C@:6]([H:7])([C:3]([H:4])([H:15])[C:1](=[O:2])[H:16])[O:14][H:22])[H:21])[H:20].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](c1ccccc1)O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
σ_O-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H:11](c1ccccc1)[OH:10].[OH-]>>[H:20][OH:10].c1ccc(cc1)[C@@H+:11][CH:21]=[CH:22][O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9294

---

[H:16][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:17])[H:18])[C@@:10]([H:11])([C:12]([H:21])([H:22])[C:13](=[O:14])[H:23])[O-:1])[H:19])[H:20].[H:6][O:7][H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH:21].c1ccc(cc1)[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@H](CC=O)c1ccccc1.[OH-:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH:20].c1ccc(cc1)[C@@H](CC=O)[O-:10]>>[H-:21].c1ccc(cc1)[C@@H](CC=O)[O:10][OH:20] 10=20;20,21=21
9297

---

[H:16][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:17])[H:18])[C@@:10]([H:11])([C:12]([H:21])([H:22])[C:13](=[O:14])[H:23])[O-:1])[H:19])[H:20].[H:6][O:7][H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].c1ccc(cc1)[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@H](CC=O)c1ccccc1.[OH-:21] 10=20;20,21=21
n_O > σ^*_C:C c1cc[c:21]([cH:20]c1)[C@@H](CC=O)[O-:10].O>>c1cc[c-:21]2[cH:20](c1)[O:10][C@@H]2CC=O.O 10=20;20,21=21
9297

---

[H:16][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:17])[H:18])[C@@:10]([H:11])([C:12]([H:21])([H:22])[C:13](=[O:14])[H:23])[O-:1])[H:19])[H:20].[H:6][O:7][H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH:21].c1ccc(cc1)[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@H](CC=O)c1ccccc1.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C c1ccc(cc1)[C@@H]([CH2:20][CH:21]=O)[O-:10].O>>[CH-:21]=O.c1ccc(cc1)[C@H]2[CH2:20][O:10]2.O 10=20;20,21=21
9297

---

[H:16][c:2]1[c:9]([c:8]([c:5]([c:4]([c:3]1[H:17])[H:18])[C@@:10]([H:11])([C:12]([H:21])([H:22])[C:13](=[O:14])[H:23])[O-:1])[H:19])[H:20].[H:6][O:7][H:15]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tpi\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].c1ccc(cc1)[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@H](CC=O)c1ccccc1.[OH-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][OH:21].[cH:11]1[cH:10]cc(cc1)[C@@H](CC=O)[O-]>>[H:20][cH:10]=cc(=cc=[cH+:11])[C@@H](CC=O)[O-].[OH-:21] 10,11=10,20;20,21=21
9297

---

[H:19][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:18])[H:17])[C@@:6]([H:7])([C:3]([H:4])([H:15])[C:1](=[O:2])[H:16])[O:14][H:22])[H:21])[H:20].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](c1ccccc1)O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]([CH:21]=[O:20])[C@H](c1ccccc1)O.[OH-:10]>>[H-:23].c1ccc(cc1)[C@@H]([CH:22]=[CH:21][O:20][OH:10])O 10=20;20,21=21,22;22,23=23
9300

---

[H:19][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:18])[H:17])[C@@:6]([H:7])([C:3]([H:4])([H:15])[C:1](=[O:2])[H:16])[O:14][H:22])[H:21])[H:20].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](c1ccccc1)O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O c1ccc(cc1)[C@@H](C[CH:20]=[O:21])O.[OH-:10]>>c1ccc(cc1)[C@@H](C[CH:20]([OH:10])[O-:21])O 10=20;20,21=21
9300

---

[H:19][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:18])[H:17])[C@@:6]([H:7])([C:3]([H:4])([H:15])[C:1](=[O:2])[H:16])[O:14][H:22])[H:21])[H:20].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t10\t2; 9\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](c1ccccc1)O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)[C@@H](CC=O)O.[OH-:10]>>[H:20][OH:10].c1c[c:21][cH:22][c-:23]([cH]1)[C@@H](CC=O)O 10=20;20,21=21,22;22,23=23
9300

---

[H:19][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:18])[H:17])[C@@:6]([H:7])([C:3]([H:4])([H:15])[C:1](=[O:2])[H:16])[O:14][H:22])[H:21])[H:20].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t8\t2; 9\tpi\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](c1ccccc1)O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C c1c[cH:20][c:21]([cH:22][cH:23]1)[C@@H](CC=O)O.[OH-:10]>>[cH-:23]=cc=[cH:20][OH:10].[cH:22]=[c:21][C@@H](CC=O)O 10=20;20,21=21,22;22,23=23
9300

---

[H:19][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:18])[H:17])[C@@:6]([H:7])([C:3]([H:4])([H:15])[C:1](=[O:2])[H:16])[O:14][H:22])[H:21])[H:20].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t8\t2; 6\tsigma\t14\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](c1ccccc1)O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-O > π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H:12]([c:11]1[cH:10]cccc1)[OH:13].[OH-]>>[H:20][cH:10]=cc=cc=[c:11]=[C@H:12][CH:21]=[CH:22][O-:23].[OH-].[OH+:13] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9300

---

[H:16][C:8](=[O:9])[C:5]([H:14])([H:15])[C@@:3]([H:4])([C:2]([H:11])([H:12])[H:13])[O-:1].[H:6][O:7][H:10]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C=O)[C@@H](C)[O-:10].O>>[H:20][O:10][C@H](C)[CH-:21]C=O.O 10=20;20,21=21
9303

---

[H:16][C:8](=[O:9])[C:5]([H:14])([H:15])[C@@:3]([H:4])([C:2]([H:11])([H:12])[H:13])[O-:1].[H:6][O:7][H:10]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tpi\t8\t2; 5\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.[OH-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH:12]([CH:11]=[O:10])[C@@H](C)[O-].[H:20][OH:21]>>[H+:13].[H:20][O:10][CH:11]=[CH:12][C@@H](C)[O-].[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9303

---

[H:11][C:1](=[O:2])[C:3]([H:4])([H:10])[C@@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[O:9][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@H:21]([CH2:20]C=O)O.[OH-:10]>>C[C@H-:21]O.[CH2:20](C=O)[OH:10] 10=20;20,21=21
9306

---

[H:11][C:1](=[O:2])[C:3]([H:4])([H:10])[C@@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[O:9][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t9\t2; 6\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@H:22]([CH3:23])CC=O.[OH-:10]>>[H:20][OH:10].[CH3-:23].C(C=O)[C@H:22]=[O:21] 10=20;20,21=21,22;22,23=23
9306

---

[H:10011][C:10001](=[O:10002])[C:10003]([H:10004])([H:10010])[C@@:10006]([H:10007])([C:10008]([H:10012])([H:10013])[H:10014])[O:10009][H:10015].[H:11][C:1](=[O:2])[C:3]([H:4])([H:10])[C@@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[O:9][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.C[C@H](CC=O)O.[OH-:10]>>[H:20][OH:10].C[C@H](CC=O)O.C[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.C[C@H:11]([CH2:10]C=O)O.[OH-]>>[H:20][CH2:10]C=O.C[C@H+:11]O.C[C@H]([CH:21]=[CH:22][O-:23])O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9308

---

[H:16][C:8](=[O:9])[C:5]([H:14])([H:15])[C@:3]([H:4])([C:2]([H:11])([H:12])[H:13])[O-:1].[H:6][O:7][H:10]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](C)CC=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21](=O)C[C@H](C)[O-:10].O>>[H:20][O:10][C@@H](C)C[C-:21]=O.O 10=20;20,21=21
9309

---

[H:16][C:8](=[O:9])[C:5]([H:14])([H:15])[C@:3]([H:4])([C:2]([H:11])([H:12])[H:13])[O-:1].[H:6][O:7][H:10]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H](CC=O)[O-:10]>>[H:20][O:10][C@@H](C)CC=O.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@H:10]([CH2:11]C=O)[O-]>>[H][C@:10]([H:20])(C)[O-].[CH2+:11]C=O.[OH-:21] 10,11=10,20;20,21=21
9309

---

[H:11][C:1](=[O:2])[C:3]([H:4])([H:10])[C@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[O:9][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O C[C@@H](C[CH:20]=[O:21])O.[OH-:10]>>C[C@@H](C[CH:20]([OH:10])[O-:21])O 10=20;20,21=21
9312

---

[H:10011][C:10001](=[O:10002])[C:10003]([H:10004])([H:10010])[C@:10006]([H:10007])([C:10008]([H:10012])([H:10013])[H:10014])[O:10009][H:10015].[H:11][C:1](=[O:2])[C:3]([H:4])([H:10])[C@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[O:9][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](C)O.C[C@@H](CC=O)O.[OH-:10]>>[H:20][OH:10].C[C@@H](CC=O)O.C[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](C)O.C[C@@H:13]([CH2:12][CH:11]=[O:10])O.[OH-]>>[H:20][O:10][CH:11]=[CH2:12].C[C@@H+:13]O.C[C@@H]([CH:21]=[CH:22][O-:23])O.[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9314

---

[H:4][C:3]([H:7])([H:8])[C:1](=[O:2])[C:6]([H:9])([H:10])[H:11].[H:12][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][C:21](=O)C.[OH-:10]>>C[C-:21]=O.[CH3:20][OH:10] 10=20;20,21=21
9315

---

[H:4][C:3]([H:7])([H:8])[C:1](=[O:2])[C:6]([H:9])([H:10])[H:11].[H:12][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.[H:10][O-:11]>>[H:20][H:10].C[C:22](=[CH2:21])[O-:23].[O:11] 10,11=10,20;20,21=21,22;22,23=23
9315

---

[H:10][C:7](=[C:8]([C:3]([H:4])([H:5])[H:6])[O-:9])[H:11].[H:12][C:1](=[O:2])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].[CH2:20]=[O:21]>>C[C:11](=[O:12])[CH2:10][CH2:20][O-:21] 10,11=10,20;12=11;20,21=21
π_C=C > π^*_C=O C[C:10](=[CH2:11])[O-].[CH2:20]=[O:21]>>C[C:10]([CH2+:11])([CH2:20][O-:21])[O-] 10,11=10,20;20,21=21
9318

---

[H:10][C:7](=[C:8]([C:3]([H:4])([H:5])[H:6])[O-:9])[H:11].[H:12][C:1](=[O:2])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t9\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].[CH2:20]=[O:21]>>C[C:11](=[O:12])[CH2:10][CH2:20][O-:21] 10,11=10,20;12=11;20,21=21
σ_C-O > π^*_C=O C[C:10](=C)[O-:11].[CH2:20]=[O:21]>>C[C:10](=C)[CH2:20][O-:21].[O:11] 10,11=10,20;20,21=21
9318

---

[H:10][C:2]([H:11])([H:12])[C:3](=[O:4])[C:5]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:1].[H:6][O:7][H:9]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)CC[O-:10]>>[H:20][O:10]CCC(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C[O-:10])C(=O)C.O>>[H-:21].CC(=O)[CH:20]1C[O:10]1.O 10=20;20,21=21
9321

---

[H:10][C:2]([H:11])([H:12])[C:3](=[O:4])[C:5]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:1].[H:6][O:7][H:9]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)CC[O-:10]>>[H:20][O:10]CCC(=O)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CC(=O)[CH2:11][CH2:10][O-]>>[H:20][CH2:10][O-].CC(=O)[CH2+:11].[OH-:21] 10,11=10,20;20,21=21
9321

---

[H:13][C:8]([H:14])([H:15])[C:1](=[O:2])[C:3]([H:4])([H:9])[C:6]([H:10])([H:11])[O:7][H:12].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t6\t2; 3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CO)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]CO)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C:23](=O)C)O.[OH-:10]>>[H:20][OH:10].C[C-:23]=O.[CH2:22]=[CH:21]O 10=20;20,21=21,22;22,23=23
9324

---

[H:13][C:8]([H:14])([H:15])[C:1](=[O:2])[C:3]([H:4])([H:9])[C:6]([H:10])([H:11])[O:7][H:12].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CO)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]CO)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][C:20](=O)CCO.[OH-:10]>>[CH3-:21].C(CO)[C:20](=O)[OH:10] 10=20;20,21=21
9324

---

[H:13][C:8]([H:14])([H:15])[C:1](=[O:2])[C:3]([H:4])([H:9])[C:6]([H:10])([H:11])[O:7][H:12].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CO)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]CO)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][C:21](=O)CCO.[OH-:10]>>[CH3:20][OH:10].C(CO)[C-:21]=O 10=20;20,21=21
9324

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[C:8](=[O:9])[C:10]([H:17])([H:18])[H:19].[H:20][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t7\t2; 6\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCC(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)CC[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]([CH:21]([H:20])C(=O)C)C(=O)C.[OH-:10]>>[H-:23].[H:20][OH:10].CC(=O)[CH:22]=[CH:21]C(=O)C 10=20;20,21=21,22;22,23=23
9327

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[C:8](=[O:9])[C:10]([H:17])([H:18])[H:19].[H:20][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCC(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)CC[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[CH:10]([H:11])CC(=O)C.[OH-]>>[H+:11].[H:20][CH:10](CC(=O)C)[C:22](=[CH2:21])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9327

---

[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[C:8](=[O:9])[C:10]([H:17])([H:18])[H:19].[H:20][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCC(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)CC[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C[CH2:10][C:11](=O)C.[OH-]>>[H:20][CH2:10]C[C:22](=[CH2:21])[O-:23].C[C+:11]=O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9327

---

[H:16][C:7](=[C:8]([C:5]([H:14])([H:15])[C:4]([H:12])([H:13])[C:1](=[O:2])[C:3]([H:6])([H:10])[H:11])[O-:9])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t12\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CC[C:11](=[CH2:10])[O-:12]>>C[C:20]1(CC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20](C[C:11](=[CH2:10])[O-:12])C(=O)C>>[H-:21].CC(=O)[CH:20]1[CH2:10][C:11](=[O:12])C1 10,11=10,20;12=11;20,21=21
9330

---

[H:16][C:7](=[C:8]([C:5]([H:14])([H:15])[C:4]([H:12])([H:13])[C:1](=[O:2])[C:3]([H:6])([H:10])[H:11])[O-:9])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CC[C:11](=[CH2:10])[O-:12]>>C[C:20]1(CC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O C[C:20](=[O:21])[CH2:10][CH2:11]C(=C)[O-]>>C[C:20](=[CH2:10])[O-:21].C=C([CH2+:11])[O-] 10,11=10,20;20,21=21
9330

---

[H:16][C:7](=[C:8]([C:5]([H:14])([H:15])[C:4]([H:12])([H:13])[C:1](=[O:2])[C:3]([H:6])([H:10])[H:11])[O-:9])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('16\tsigma\t7\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CC[C:11](=[CH2:10])[O-:12]>>C[C:20]1(CC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11]=C(CC[C:20](=[O:21])C)[O-]>>[H:10][C:20](C)(CCC(=[CH+:11])[O-])[O-:21] 10,11=10,20;20,21=21
9330

---

[H:17][C:5]1([C:8](=[O:9])[C:10]([C@:3]([C:4]1([H:15])[H:16])([C:2]([H:12])([H:13])[H:14])[O-:1])([H:19])[H:20])[H:18].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t4\t2; 3\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]1(CCC(=O)C1)[O-:10]>>[H:20][O:10][C@@]1(CCC(=O)C1)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)[CH2:23][C@:22]1(C)[O-:10].O>>[H:20][O:10][C@:22](=[CH:21]CC(=O)[CH2-:23])C.O 10=20;20,21=21,22;22,23=23
9333

---

[H:17][C:5]1([C:8](=[O:9])[C:10]([C@:3]([C:4]1([H:15])[H:16])([C:2]([H:12])([H:13])[H:14])[O-:1])([H:19])[H:20])[H:18].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '17\tsigma\t5\t2; 8\tpi\t9\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]1(CCC(=O)C1)[O-:10]>>[H:20][O:10][C@@]1(CCC(=O)C1)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1C[C@@](C[C:22]1=[O:23])(C)[O-:10].O>>[H:20][O:10][C@@]1(C[CH:21]=[C:22](C1)[O-:23])C.O 10=20;20,21=21,22;22,23=23
9333

---

[H:17][C:5]1([C:8](=[O:9])[C:10]([C@:3]([C:4]1([H:15])[H:16])([C:2]([H:12])([H:13])[H:14])[O-:1])([H:19])[H:20])[H:18].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tsigma\t10\t2; 8\tpi\t9\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]1(CCC(=O)C1)[O-:10]>>[H:20][O:10][C@@]1(CCC(=O)C1)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@]1(C)[O-:10].O>>[H:20][O:10][C@@]1(CC[C:22](=[CH:21]1)[O-:23])C.O 10=20;20,21=21,22;22,23=23
9333

---

[H:17][C:5]1([C:8](=[O:9])[C:10]([C@:3]([C:4]1([H:15])[H:16])([C:2]([H:12])([H:13])[H:14])[O-:1])([H:19])[H:20])[H:18].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]1(CCC(=O)C1)[O-:10]>>[H:20][O:10][C@@]1(CCC(=O)C1)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@]1(CC[C:10](=O)[CH2:11]1)[O-]>>[H:20][C:10](=O)CC[C@](C)([CH2+:11])[O-].[OH-:21] 10,11=10,20;20,21=21
9333

---

[H:12][C:6]1([C:1](=[O:2])[C:3]([C@:8]([C:7]1([H:14])[H:15])([C:9]([H:16])([H:17])[H:18])[O:10][H:19])([H:4])[H:11])[H:13].[H:20][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@]1(CC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20][C@]1(CCC(=O)C1)O.[OH-:10]>>[H-:21].C1C[C@@](CC1=O)([CH2:20][OH:10])O 10=20;20,21=21
9336

---

[H:17][C:5]1([C:8](=[O:9])[C:10]([C@@:3]([C:4]1([H:15])[H:16])([C:2]([H:12])([H:13])[H:14])[O-:1])([H:19])[H:20])[H:18].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t2\t2; 3\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]1(CCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCC(=O)C1)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]1(CCC(=O)[CH2:23]1)[O-:10].O>>[H:20][O:10][C@:22](=[CH2:21])CCC(=O)[CH2-:23].O 10=20;20,21=21,22;22,23=23
9339

---

[H:17][C:5]1([C:8](=[O:9])[C:10]([C@@:3]([C:4]1([H:15])[H:16])([C:2]([H:12])([H:13])[H:14])[O-:1])([H:19])[H:20])[H:18].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tpi\t8\t2; 5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]1(CCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCC(=O)C1)C.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C C[C@@]1([CH2:23][CH2:22][C:21](=[O:20])C1)[O-:10].O>>C[C@@]1(C[C:21](=[CH2:22])[O:20][O:10]1)[CH2-:23].O 10=20;20,21=21,22;22,23=23
9339

---

[H:17][C:5]1([C:8](=[O:9])[C:10]([C@@:3]([C:4]1([H:15])[H:16])([C:2]([H:12])([H:13])[H:14])[O-:1])([H:19])[H:20])[H:18].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tsigma\t10\t2; 8\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]1(CCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCC(=O)C1)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[C:22](=O)[CH2:23]C[C@]1(C)[O-:10].O>>[H:20][O:10][C@@](C)(C[CH2-:23])[CH:21]=[C:22]=O.O 10=20;20,21=21,22;22,23=23
9339

---

[H:17][C:5]1([C:8](=[O:9])[C:10]([C@@:3]([C:4]1([H:15])[H:16])([C:2]([H:12])([H:13])[H:14])[O-:1])([H:19])[H:20])[H:18].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]1(CCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCC(=O)C1)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@]1(CCC(=O)C1)[O-:10].O>>[H:20][O:10][C@]1(CCC(=O)C1)[CH2-:21].O 10=20;20,21=21
9339

---

[H:17][C:5]1([C:8](=[O:9])[C:10]([C@@:3]([C:4]1([H:15])[H:16])([C:2]([H:12])([H:13])[H:14])[O-:1])([H:19])[H:20])[H:18].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tpi\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]1(CCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCC(=O)C1)C.[OH-:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][OH:21].C[C@@]1(CC[C:11](=[O:10])C1)[O-]>>[H:20][O:10][C+:11]1CC[C@](C1)(C)[O-].[OH-:21] 10,11=10,20;20,21=21
9339

---

[H:12][C:6]1([C:1](=[O:2])[C:3]([C@@:8]([C:7]1([H:14])[H:15])([C:9]([H:16])([H:17])[H:18])[O:10][H:19])([H:4])[H:11])[H:13].[H:20][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@@]1(CC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]1C[C@](C[C:21]1=[O:20])(C)O.[OH-:10]>>[H-:23].C[C@@]1(C[CH:22]=[C:21](C1)[O:20][OH:10])O 10=20;20,21=21,22;22,23=23
9342

---

[H:12][C:6]1([C:1](=[O:2])[C:3]([C@@:8]([C:7]1([H:14])[H:15])([C:9]([H:16])([H:17])[H:18])[O:10][H:19])([H:4])[H:11])[H:13].[H:20][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t9\t2; 8\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@@]1(CC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]1([CH2:23]CC(=O)C1)O.[OH-:10]>>[H:20][OH:10].[CH2-:23]CC(=O)C[C@@:22](=[CH2:21])O 10=20;20,21=21,22;22,23=23
9342

---

[H:12][C:6]1([C:1](=[O:2])[C:3]([C@@:8]([C:7]1([H:14])[H:15])([C:9]([H:16])([H:17])[H:18])[O:10][H:19])([H:4])[H:11])[H:13].[H:20][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@@]1(CC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O:20][C@]1(CCC(=O)C1)C.[OH-:10]>>[H-:21].C[C@@]1(CCC(=O)C1)[O:20][OH:10] 10=20;20,21=21
9342

---

[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[C:6]([H:14])([H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[C:9](=[O:10])[C:11]([H:20])([H:21])[H:22].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCCC(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)CCC[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C C[C:21](=[O:20])CCCC(=O)C.[OH-:10]>>C[C-:21](CCCC(=O)C)[O:20][OH:10] 10=20;20,21=21
9345

---

[H:4][C:3]([H:12])([H:13])[C:1](=[O:2])[C:6]([H:14])([H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[C:9](=[O:10])[C:11]([H:20])([H:21])[H:22].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('23\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCCC(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)CCC[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCCC(=O)C.[H:10][O-:11]>>[H:20][H:10].CC(=O)CCC[C:22](=[CH2:21])[O-:23].[O:11] 10,11=10,20;20,21=21,22;22,23=23
9345

---

[H:19][C:7](=[C:8]([C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:10])([H:11])[H:12])[O-:9])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CCC[C:11](=[CH2:10])[O-:12]>>C[C:20]1(CCC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CC(=O)[CH2:21][CH2:20]C[C:11](=[CH2:10])[O-:12]>>CC(=O)[CH2-:21].[CH2:20]1[CH2:10][C:11](=[O:12])C1 10,11=10,20;12=11;20,21=21
9348

---

[H:19][C:7](=[C:8]([C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:10])([H:11])[H:12])[O-:9])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '13\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CCC[C:11](=[CH2:10])[O-:12]>>C[C:20]1(CCC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21](CC[C:11](=[CH2:10])[O-:12])C(=O)C>>[H:20][CH2:10][C:11](=[O:12])CC[CH-:21]C(=O)C 10,11=10,20;12=11;20,21=21
9348

---

[H:19][C:7](=[C:8]([C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:10])([H:11])[H:12])[O-:9])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsigma\t6\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CCC[C:11](=[CH2:10])[O-:12]>>C[C:20]1(CCC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O C[C:20](=[O:21])C[CH2:10][CH2:11]C(=C)[O-]>>C[C:20]1([CH2:10]C1)[O-:21].C=C([CH2+:11])[O-] 10,11=10,20;20,21=21
9348

---

[H:19][C:7](=[C:8]([C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:4]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:10])([H:11])[H:12])[O-:9])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t17\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CCC[C:11](=[CH2:10])[O-:12]>>C[C:20]1(CCC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](CC[C:20](=[O:21])C)C(=C)[O-]>>[H+:11].C[C:20]1(CC[CH:10]1C(=C)[O-])[O-:21] 10,11=10,20;20,21=21
9348

---

[H:20][C:8]1([C:9](=[O:10])[C:11]([C@:3]([C:4]([C:5]1([H:18])[H:19])([H:16])[H:17])([C:2]([H:13])([H:14])[H:15])[O-:1])([H:22])[H:23])[H:21].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tpi\t9\t2; 8\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@@]1(CCCC(=O)C1)C.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C C[C@]1(C[CH2:23][CH2:22][C:21](=[O:20])C1)[O-:10].O>>C[C@]1(C[C:21](=[CH2:22])[O:20][O:10]1)C[CH2-:23].O 10=20;20,21=21,22;22,23=23
9351

---

[H:20][C:8]1([C:9](=[O:10])[C:11]([C@:3]([C:4]([C:5]1([H:18])[H:19])([H:16])[H:17])([C:2]([H:13])([H:14])[H:15])[O-:1])([H:22])[H:23])[H:21].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t8\t2; 9\tpi\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@@]1(CCCC(=O)C1)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1CC[C@@](C[C:22]1=[O:23])(C)[O-:10].O>>[H:20][O:10][C@@]1(CC[CH:21]=[C:22](C1)[O-:23])C.O 10=20;20,21=21,22;22,23=23
9351

---

[H:20][C:8]1([C:9](=[O:10])[C:11]([C@:3]([C:4]([C:5]1([H:18])[H:19])([H:16])[H:17])([C:2]([H:13])([H:14])[H:15])[O-:1])([H:22])[H:23])[H:21].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tpi\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@@]1(CCCC(=O)C1)C.[OH-:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][OH:21].C[C@]1(CCC[C:11](=[O:10])C1)[O-]>>[H:20][O:10][C+:11]1CCC[C@@](C1)(C)[O-].[OH-:21] 10,11=10,20;20,21=21
9351

---

[H:13][C:6]1([C:1](=[O:2])[C:3]([C@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1C(=O)CCC[C@@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@]1(CCCC(=O)[CH-:21]1)O 10=20;20,21=21
9354

---

[H:13][C:6]1([C:1](=[O:2])[C:3]([C@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C C[C@]1(C[CH2:23][CH2:22][C:21](=[O:20])C1)O.[OH-:10]>>C[C@@](C[CH2-:23])(C[C:21](=[CH2:22])[O:20][OH:10])O 10=20;20,21=21,22;22,23=23
9354

---

[H:13][C:6]1([C:1](=[O:2])[C:3]([C@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t8\t2; 7\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C(=O)C[C@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@](CC(=O)[CH2-:23])([CH:21]=[CH2:22])O 10=20;20,21=21,22;22,23=23
9354

---

[H:13][C:6]1([C:1](=[O:2])[C:3]([C@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O C[C@:20]1(CCCC(=O)C1)[OH:21].[OH-:10]>>C[C@@:20]1(CCCC(=O)C1)[OH:10].[OH-:21] 10=20;20,21=21
9354

---

[H:20][C:8]1([C:9](=[O:10])[C:11]([C@@:3]([C:4]([C:5]1([H:18])[H:19])([H:16])[H:17])([C:2]([H:13])([H:14])[H:15])[O-:1])([H:22])[H:23])[H:21].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tsigma\t2\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCCC(=O)C1)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22]1([CH2:23]CCC(=O)C1)[O-:10].O>>[H:20][O:10][C@:22](=[CH2:21])CC(=O)CC[CH2-:23].O 10=20;20,21=21,22;22,23=23
9357

---

[H:20][C:8]1([C:9](=[O:10])[C:11]([C@@:3]([C:4]([C:5]1([H:18])[H:19])([H:16])[H:17])([C:2]([H:13])([H:14])[H:15])[O-:1])([H:22])[H:23])[H:21].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tsigma\t5\t2; 4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCCC(=O)C1)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC(=O)C[C@@:23]([CH2:22]1)(C)[O-:10].O>>[H:20][O:10][C@-:23](C)CC(=O)C[CH:21]=[CH2:22].O 10=20;20,21=21,22;22,23=23
9357

---

[H:20][C:8]1([C:9](=[O:10])[C:11]([C@@:3]([C:4]([C:5]1([H:18])[H:19])([H:16])[H:17])([C:2]([H:13])([H:14])[H:15])[O-:1])([H:22])[H:23])[H:21].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCCC(=O)C1)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@:10]1([CH2:11]CCC(=O)C1)[O-]>>[H:20][C@@:10](C)(CC(=O)CC[CH2+:11])[O-].[OH-:21] 10,11=10,20;20,21=21
9357

---

[H:20][C:8]1([C:9](=[O:10])[C:11]([C@@:3]([C:4]([C:5]1([H:18])[H:19])([H:16])[H:17])([C:2]([H:13])([H:14])[H:15])[O-:1])([H:22])[H:23])[H:21].[H:6][O:7][H:12]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('4\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@]1(CCCC(=O)C1)[O-:10]>>[H:20][O:10][C@]1(CCCC(=O)C1)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].C[C@@:11]1([CH2:10]CCC(=O)C1)[O-]>>[H:20][CH2:10]CCC(=O)C[C@@+:11](C)[O-].[OH-:21] 10,11=10,20;20,21=21
9357

---

[H:13][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@@:20]1(CCCC(=O)[CH2:21]1)O.[OH-:10]>>C[C@:20](CCCC(=O)[CH2-:21])(O)[OH:10] 10=20;20,21=21
9360

---

[H:13][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][C@@:20]1(CCCC(=O)C1)O.[OH-:10]>>[CH3-:21].C1CC(=O)C[C@@:20](C1)(O)[OH:10] 10=20;20,21=21
9360

---

[H:13][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O [H:20][O:21][C@]1(CCCC(=O)C1)C.[OH-:10]>>[H:20][OH:10].C[C@@]1(CCCC(=O)C1)[O-:21] 10=20;20,21=21
9360

---

[H:10013][C:10006]1([C:10001](=[O:10002])[C:10003]([C@@:10009]([C:10008]([C:10007]1([H:10015])[H:10016])([H:10017])[H:10018])([C:10010]([H:10019])([H:10020])[H:10021])[O:10011][H:10022])([H:10004])[H:10012])[H:10014].[H:13][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10009\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.C[C@@]1(CCCC(=O)C1)O.[OH-:10]>>[H:20][OH:10].C[C@@]1(CCCC(=O)C1)O.C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.C[C@@:11]1(CCCC(=O)[CH2:10]1)O.[OH-]>>[H:20][CH2:10]C(=O)CCC[C@@+:11](C)O.C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9362

---

[H:10013][C:10006]1([C:10001](=[O:10002])[C:10003]([C@@:10009]([C:10008]([C:10007]1([H:10015])[H:10016])([H:10017])[H:10018])([C:10010]([H:10019])([H:10020])[H:10021])[O:10011][H:10022])([H:10004])[H:10012])[H:10014].[H:13][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.C[C@@]1(CCCC(=O)C1)O.[OH-:10]>>[H:20][OH:10].C[C@@]1(CCCC(=O)C1)O.C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]1C(=O)CCC[C@]1(C)O.[H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.[OH-]>>[H:10][H:20].C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O.C[C@@]1(CCCC(=O)[CH+:11]1)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9362

---

[H:17][C:10]([H:18])([H:19])[C:9]([H:15])([H:16])[O:8][C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:11][C:12]([H:20])([H:21])[C:13]([H:22])([H:23])[H:24].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)OCC)[C:22](=[O:23])OCC.[OH-:10]>>[H:20][OH:10].CCO[C:22](=[CH:21]C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CCO[C:21](=O)[CH2:20]C(=O)OCC.[OH-:10]>>CCO[C-:21]=O.CCOC(=O)[CH2:20][OH:10] 10=20;20,21=21
9363

---

[H:13][C:8]([H:14])([H:15])[C:6](=[O:7])[C:3]([H:4])([H:12])[C:1](=[O:2])[O:9][C:10]([H:16])([H:17])[C:11]([H:18])([H:19])[H:20].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[OH-:10]>>[H:20][OH:10].CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C(=O)C)C(=O)OCC.[OH-:10]>>[H-:21].CCOC(=O)[CH:20](C(=O)C)[OH:10] 10=20;20,21=21
9366

---

[H:13][C:8]([H:14])([H:15])[C:6](=[O:7])[C:3]([H:4])([H:12])[C:1](=[O:2])[O:9][C:10]([H:16])([H:17])[C:11]([H:18])([H:19])[H:20].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[OH-:10]>>[H:20][OH:10].CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CCOC(=O)[CH2:20][C:21](=O)C.[OH-:10]>>CCOC(=O)[CH2:20][OH:10].C[C-:21]=O 10=20;20,21=21
9366

---

[H:13][C:8]([H:14])([H:15])[C:6](=[O:7])[C:3]([H:4])([H:12])[C:1](=[O:2])[O:9][C:10]([H:16])([H:17])[C:11]([H:18])([H:19])[H:20].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[OH-:10]>>[H:20][OH:10].CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C(=O)C)[C:22](=O)[O:23]CC.[OH-:10]>>[H:20][OH:10].CC[O-:23].CC(=O)[CH:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
9366

---

[H:13][C:8]([H:14])([H:15])[C:6](=[O:7])[C:3]([H:4])([H:12])[C:1](=[O:2])[O:9][C:10]([H:16])([H:17])[C:11]([H:18])([H:19])[H:20].[H:10021][O-:10005].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10021\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[OH-].[OH-:10]>>[H:20][OH:10].CCO[C:22](=[CH:21]C(=O)C)[O-:23].[OH-] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O-:20].CCOC(=O)CC(=O)C.[OH-:10]>>[H-:21].CCOC(=O)CC(=O)C.[OH:10][O-:20] 10=20;20,21=21
9367

---

[H:10013][C:10008]([H:10014])([H:10015])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10012])[C:10001](=[O:10002])[O:10009][C:10010]([H:10016])([H:10017])[C:10011]([H:10018])([H:10019])[H:10020].[H:13][C:8]([H:14])([H:15])[C:6](=[O:7])[C:3]([H:4])([H:12])[C:1](=[O:2])[O:9][C:10]([H:16])([H:17])[C:11]([H:18])([H:19])[H:20].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CCOC(=O)CC(=O)C.[OH-:10]>>[H:20][OH:10].CCOC(=O)CC(=O)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C(=O)C)C(=O)OCC.[H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[OH-]>>[H:10][H:20].CCO[C:22](=[CH:21]C(=O)C)[O-:23].CCOC(=O)[CH+:11]C(=O)C.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9368

---

[H:10013][C:10008]([H:10014])([H:10015])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10012])[C:10001](=[O:10002])[O:10009][C:10010]([H:10016])([H:10017])[C:10011]([H:10018])([H:10019])[H:10020].[H:13][C:8]([H:14])([H:15])[C:6](=[O:7])[C:3]([H:4])([H:12])[C:1](=[O:2])[O:9][C:10]([H:16])([H:17])[C:11]([H:18])([H:19])[H:20].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CCOC(=O)CC(=O)C.[OH-:10]>>[H:20][OH:10].CCOC(=O)CC(=O)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CCO[C:13](=O)[CH2:12][C:11](=[O:10])C.[OH-]>>[H:20][O:10][C:11](=[CH2:12])C.CCO[C+:13]=O.CCO[C:22](=[CH:21]C(=O)C)[O-:23].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9373

---

[H:18][C:11]([H:19])([H:20])[C:1](=[O:2])[C:3]([H:4])([H:12])[C:6](=[O:7])[O:8][C:9]([H:13])([H:14])[C:10]([H:15])([H:16])[H:17].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.[OH-:10]>>[H:20][OH:10].CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)[C:11](=[O:10])OCC.[OH-]>>[H:20][O:10][C+:11]([CH:21]=[C:22](C)[O-:23])OCC.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9374

---

[H:18][C:11]([H:19])([H:20])[C:1](=[O:2])[C:3]([H:4])([H:12])[C:6](=[O:7])[O:8][C:9]([H:13])([H:14])[C:10]([H:15])([H:16])[H:17].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.[OH-:10]>>[H:20][OH:10].CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)[O:11][CH2:10]C.[OH-]>>[H:20][CH2:10]C.C[C:22](=[CH:21]C(=O)[O+:11])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9374

---

[H:10018][C:10011]([H:10019])([H:10020])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10012])[C:10006](=[O:10007])[O:10008][C:10009]([H:10013])([H:10014])[C:10010]([H:10015])([H:10016])[H:10017].[H:18][C:11]([H:19])([H:20])[C:1](=[O:2])[C:3]([H:4])([H:12])[C:6](=[O:7])[O:8][C:9]([H:13])([H:14])[C:10]([H:15])([H:16])[H:17].[H:21][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10007\tpi\t10006\t2; 10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CCOC(=O)CC(=O)C.[OH-:10]>>[H:20][OH:10].CCOC(=O)CC(=O)C.CCOC(=O)[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CCO[C:11](=[O:10])[CH2:12][C:13](=O)C.[OH-]>>[H:20][O:10][C:11](=[CH2:12])OCC.CCOC(=O)[CH:21]=[C:22](C)[O-:23].C[C+:13]=O.[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9375

---

[H:29][C:15]([H:30])([H:31])[C:14]([H:27])([H:28])[O:13][C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[O:16][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[H:36])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[C:9]([H:25])([H:26])[Br:10].[H:37][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)OCC)[C:22](=[O:23])OCC.[OH-:10]>>[H:20][OH:10].CCO[C:22](=[C:21](CCCCBr)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](CCC(C(=O)OCC)C(=O)OCC)CBr.[OH-:10]>>[H:20][OH:10].CCOC(=O)C(CC[CH-:21]CBr)C(=O)OCC 10=20;20,21=21
9376

---

[H:29][C:15]([H:30])([H:31])[C:14]([H:27])([H:28])[O:13][C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[O:16][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[H:36])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[C:9]([H:25])([H:26])[Br:10].[H:37][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsp2\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)OCC)[C:22](=[O:23])OCC.[OH-:10]>>[H:20][OH:10].CCO[C:22](=[C:21](CCCCBr)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=[O:10])OCC)[C:22](=[O:23])OCC.[OH-]>>[H:20][O+:10]=C([C:21](=[C:22]([O-:23])OCC)CCCCBr)OCC.[OH-] 10=20;20,21=21,22;22,23=23
9376

---

[H:24][C:13]([H:25])([H:26])[C:12]([H:22])([H:23])[O:11]/[C:3](=[C:1](/[C:9](=[O:10])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19])\[C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[C:16]([H:31])([H:32])[C:4]([H:33])([H:34])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t3\t2; 2\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > π_C=C > σ^*_C-Br CCO/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)OCC)/[O-:12]>>CCO[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)OCC.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_O-C CCO/[C:11](=[C:10](\CCCCBr)/C(=O)[O:20][CH2:21]C)/[O-:12]>>C[CH2-:21].CCO[C:11](=[O:12])[C:10]1(C(=O)[O:20]1)CCCCBr 10,11=10,20;12=11;20,21=21
9379

---

[H:24][C:13]([H:25])([H:26])[C:12]([H:22])([H:23])[O:11]/[C:3](=[C:1](/[C:9](=[O:10])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19])\[C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[C:16]([H:31])([H:32])[C:4]([H:33])([H:34])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t3\t2; 2\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > π_C=C > σ^*_C-Br CCO/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)OCC)/[O-:12]>>CCO[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)OCC.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_O-C CCO/[C:11](=[C:10](\CCCCBr)/[C:21](=O)[O:20]CC)/[O-:12]>>CCO[C:11](=[O:12])[C:10](CCCCBr)([C-:21]=O)[O:20]CC 10,11=10,20;12=11;20,21=21
9379

---

[H:24][C:13]([H:25])([H:26])[C:12]([H:22])([H:23])[O:11]/[C:3](=[C:1](/[C:9](=[O:10])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19])\[C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[C:16]([H:31])([H:32])[C:4]([H:33])([H:34])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t3\t2; 2\tsp3\tNone\t2', '20\tsigma\t7\t2; 8\tsigma\t9\t2')
n_O > π_C=C > σ^*_C-Br CCO/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)OCC)/[O-:12]>>CCO[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)OCC.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_O-C [H:20][CH:21](C)[O:22][C:23](=O)/[C:10](=[C:11](\[O-:12])/OCC)/CCCCBr>>[H:20][C:10](CCCCBr)([C-:23]=O)[C:11](=[O:12])OCC.C[CH:21]=[O:22] 10,11=10,20;12=11;20,21=21,22;22,23=23
9379

---

[H:24][C:13]([H:25])([H:26])[C:12]([H:22])([H:23])[O:11]/[C:3](=[C:1](/[C:9](=[O:10])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19])\[C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[C:16]([H:31])([H:32])[C:4]([H:33])([H:34])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t3\t2; 2\tsp3\tNone\t2', '15\tsigma\t16\t2')
n_O > π_C=C > σ^*_C-Br CCO/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)OCC)/[O-:12]>>CCO[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)OCC.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCO/[C:11](=[C:10](\C[CH2:20][CH2:21]CBr)/C(=O)OCC)/[O-:12]>>CCO[C:11](=[O:12])[C:10]1(C[CH2:20]1)C(=O)OCC.[CH2-:21]CBr 10,11=10,20;12=11;20,21=21
9379

---

[H:24][C:13]([H:25])([H:26])[C:12]([H:22])([H:23])[O:11]/[C:3](=[C:1](/[C:9](=[O:10])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19])\[C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[C:16]([H:31])([H:32])[C:4]([H:33])([H:34])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t3\t2; 2\tsp3\tNone\t2', '17\tsigma\t6\t2')
n_O > π_C=C > σ^*_C-Br CCO/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)OCC)/[O-:12]>>CCO[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)OCC.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH2:21]COC(=O)/[C:10](=[C:11](\[O-:12])/OCC)/CCCCBr>>[H:20][C:10](CCCCBr)([C:11](=[O:12])OCC)C(=O)OC[CH2-:21] 10,11=10,20;12=11;20,21=21
9379

---

[H:24][C:13]([H:25])([H:26])[C:12]([H:22])([H:23])[O:11]/[C:3](=[C:1](/[C:9](=[O:10])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19])\[C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[C:16]([H:31])([H:32])[C:4]([H:33])([H:34])[Br:5])/[O-:2]
('1\tpi\t3\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('31\tsigma\t16\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_C-Br CCO/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)OCC)/[O-:12]>>CCO[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)OCC.[Br-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_C-Br [H:10][CH:11](CC/C(=C(/[O-])\OCC)/C(=O)OCC)[CH2:20][Br:21]>>[H:10][CH2:20][CH+:11]CC/C(=C(/[O-])\OCC)/C(=O)OCC.[Br-:21] 10,11=10,20;20,21=21
9379

---

[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tsigma\t10\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][C:20](=O)C.[CH2:10]=[CH:11][O-:12]>>[H-:21].C[C:20](=O)[CH2:10][CH:11]=[O:12] 10,11=10,20;12=11;20,21=21
9385

---

[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21] 10,11=10,20;12=11;20,21=21
π_C=C > π^*_C=O C[CH:20]=[O:21].[CH2:10]=[CH:11][O-]>>C[CH:20]([CH2:10][CH+:11][O-])[O-:21] 10,11=10,20;20,21=21
9385

---

[H:10011][C:10007](=[C:10008]([H:10013])[O-:10009])[H:10012].[H:11][C:7](=[C:8]([H:13])[O-:9])[H:12].[H:10][C:1](=[O:2])[C:3]([H:4])([H:5])[H:6]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=O C[CH:20]=[O:21].C=C[O-].[CH2:10]=[CH:11][O-:12]>>C[CH:20]([CH2:10][CH:11]=[O:12])[O-:21].C=C[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O CC=O.C=[CH:20][O-:21].[CH2:10]=[CH:11][O-:12]>>CC=O.C=[CH:20][CH2:10][CH:11]=[O:12].[O-2:21] 10,11=10,20;12=11;20,21=21
9386

---

[H:16][C:8](=[O:9])[C:5]([H:14])([H:15])[C@@:3]([H:4])([C:2]([H:11])([H:12])[H:13])[O-:1].[H:6][O:7][H:10]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tsigma\t8\t2; 5\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]([C@@H](C)[O-:10])[C:21](=O)[H:20].O>>[H-:23].[H:20][O:10][C@H](C)[CH:22]=[C:21]=O.O 10=20;20,21=21,22;22,23=23
9388

---

[H:16][C:8](=[O:9])[C:5]([H:14])([H:15])[C@@:3]([H:4])([C:2]([H:11])([H:12])[H:13])[O-:1].[H:6][O:7][H:10]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '16\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21](=O)C[C@@H](C)[O-:10].O>>[H:20][O:10][C@H](C)C[C-:21]=O.O 10=20;20,21=21
9388

---

[H:16][C:8](=[O:9])[C:5]([H:14])([H:15])[C@@:3]([H:4])([C:2]([H:11])([H:12])[H:13])[O-:1].[H:6][O:7][H:10]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@H](CC=O)[O-:10]>>[H:20][O:10][C@H](C)CC=O.[OH-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH:21].C[C@H:11](CC=O)[O-:10]>>[H:20][O-:10].C[C@@H+:11]CC=O.[OH-:21] 10,11=10,20;20,21=21
9388

---

[H:11][C:1](=[O:2])[C:3]([H:4])([H:10])[C@@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[O:9][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][C@H:21](CC=O)O.[OH-:10]>>[CH3:20][OH:10].C([C@H-:21]O)C=O 10=20;20,21=21
9391

---

[H:10011][C:10001](=[O:10002])[C:10003]([H:10004])([H:10010])[C@@:10006]([H:10007])([C:10008]([H:10012])([H:10013])[H:10014])[O:10009][H:10015].[H:11][C:1](=[O:2])[C:3]([H:4])([H:10])[C@@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[O:9][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.C[C@H](CC=O)O.[OH-:10]>>[H:20][OH:10].C[C@H](CC=O)O.C[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.C[C@H:11]([CH2:10]C=O)O.[OH-]>>[H:20][CH2:10]C=O.C[C@H+:11]O.C[C@H]([CH:21]=[CH:22][O-:23])O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9393

---

[H:16][C:8](=[O:9])[C:5]([H:14])([H:15])[C@:3]([H:4])([C:2]([H:11])([H:12])[H:13])[O-:1].[H:10006][O:10007][H:10010].[H:6][O:7][H:10]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C[C@@H](CC=O)[O-:10].O>>[H:20][O:10][C@@H](C)CC=O.O.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH:21].C[C@@H](CC=O)[O-].[OH2:10]>>[H:20][OH2+:10].C[C@@H](CC=O)[O-].[OH-:21] 10=20;20,21=21
9396

---

[H:11][C:1](=[O:2])[C:3]([H:4])([H:10])[C@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[O:9][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t9\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-H [H:23][C@:22](C)(CC=O)[O:21][H:20].[OH-:10]>>[H-:23].[H:20][OH:10].C[C@:22](=[O:21])CC=O 10=20;20,21=21,22;22,23=23
9397

---

[H:11][C:1](=[O:2])[C:3]([H:4])([H:10])[C@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[O:9][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][C@@H:21](CC=O)O.[OH-:10]>>[CH3:20][OH:10].C([C@@H-:21]O)C=O 10=20;20,21=21
9397

---

[H:11][C:1](=[O:2])[C:3]([H:4])([H:10])[C@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[O:9][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20][C@@H](CC=O)O.[OH-:10]>>[H-:21].C(C=O)[C@H]([CH2:20][OH:10])O 10=20;20,21=21
9397

---

[H:11][C:1](=[O:2])[C:3]([H:4])([H:10])[C@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[O:9][H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C:21](=O)C[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H](C[C-:21]=O)O 10=20;20,21=21
9397

---

[H:11][C:1](=[O:2])[C:3]([H:4])([H:10])[C@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[O:9][H:15].[H:10016][O-:10005].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10016\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](C)O.[OH-].[OH-:10]>>[H:20][OH:10].C[C@@H]([CH:21]=[CH:22][O-:23])O.[OH-] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O-:20].C[C@@H](CC=O)O.[OH-:10]>>[H-:21].C[C@@H](CC=O)O.[OH:10][O-:20] 10=20;20,21=21
9398

---

[H:4][C:3]([H:7])([H:8])[C:1](=[O:2])[C:6]([H:9])([H:10])[H:11].[H:12][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)[CH2-:21] 10=20;20,21=21
9400

---

[H:4][C:3]([H:7])([H:8])[C:1](=[O:2])[C:6]([H:9])([H:10])[H:11].[H:12][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][C:20](=O)C.[OH-:10]>>[CH3-:21].C[C:20](=O)[OH:10] 10=20;20,21=21
9400

---

[H:4][C:3]([H:7])([H:8])[C:1](=[O:2])[C:6]([H:9])([H:10])[H:11].[H:12][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t6\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[CH3:23].[OH-:10]>>[H:20][OH:10].[CH3-:23].[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
9400

---

[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])C.C[C:11](=[CH2:10])[O-:12]>>C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
π_C=C > π^*_C=O C[C:20](=[O:21])C.C[C:11](=[CH2:10])[O-]>>C[C+:11]([CH2:10][C:20](C)(C)[O-:21])[O-] 10,11=10,20;20,21=21
9403

---

[H:10018][C:10007](=[C:10008]([C:10005]([H:10015])([H:10016])[H:10017])[O-:10009])[H:10019].[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10018\tsigma\t10007\t2; 10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])C.CC(=C)[O-].C[C:11](=[CH2:10])[O-:12]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH:21]=[C:22](C)[O-:23].CC(=O)C.C[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])C.C[C:22]#[CH:21].CC(=O)C.[O-2:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
9404

---

[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:10006][C:10003]([H:10010])([H:10011])[C:10001](=[O:10002])[C:10004]([H:10012])([H:10013])[H:10014].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC(=O)C.C[C:20](=[O:21])C.C[C:11](=[CH2:10])[O-:12]>>CC(=O)C.C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
π_O=C > π^*_C=O C[C:11](=[O:10])C.C[C:20](=[O:21])C.CC(=C)[O-]>>CC(=C)[O-].C[C+:11](C)[O:10][C:20](C)(C)[O-:21] 10,11=10,20;20,21=21
9405

---

[H:12][C:2]([H:13])([H:14])[C:3](=[O:4])[C:5]([H:15])([H:16])[C:8]([C:9]([H:17])([H:18])[H:19])([C:10]([H:20])([H:21])[H:22])[O-:1].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t10\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22]([CH3:23])(CC(=O)C)[O-:10].O>>[H:20][O:10][C:22](=[CH2:21])CC(=O)C.[CH3-:23].O 10=20;20,21=21,22;22,23=23
9406

---

[H:12][C:2]([H:13])([H:14])[C:3](=[O:4])[C:5]([H:15])([H:16])[C:8]([C:9]([H:17])([H:18])[H:19])([C:10]([H:20])([H:21])[H:22])[O-:1].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('4\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH:21].CC(=[O:10])CC(C)(C)[O-]>>[H:20][O+:10]=C(C)CC(C)(C)[O-].[OH-:21] 10=20;20,21=21
9406

---

[H:10012][C:10002]([H:10013])([H:10014])[C:10003](=[O:10004])[C:10005]([H:10015])([H:10016])[C:10008]([C:10009]([H:10017])([H:10018])[H:10019])([C:10010]([H:10020])([H:10021])[H:10022])[O-:10001].[H:12][C:2]([H:13])([H:14])[C:3](=[O:4])[C:5]([H:15])([H:16])[C:8]([C:9]([H:17])([H:18])[H:19])([C:10]([H:20])([H:21])[H:22])[O-:1].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10001\tsigma\t10008\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)CC(C)(C)[O-].CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.CC(=O)CC(C)(C)[O-].[OH-:21] 10=20;20,21=21
n_O > σ^*_O-C CC(=O)C[C:21](C)(C)[O-:20].CC(=O)CC(C)(C)[O-:10].O>>C[C-:21](C)CC(=O)C.CC(=O)CC(C)(C)[O:10][O-:20].O 10=20;20,21=21
9407

---

[H:12][C:6]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:7]([C:8]([H:15])([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C(C)(CC(=O)C)O.[OH-:10]>>[H-:21].CC(=O)CC(C)([CH2:20][OH:10])O 10=20;20,21=21
9409

---

[H:12][C:6]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:7]([C:8]([H:15])([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC(=O)C[C:21](C)(C)[OH:20].[OH-:10]>>C[C-:21](C)CC(=O)C.[OH:20][OH:10] 10=20;20,21=21
9409

---

[H:12][C:6]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:7]([C:8]([H:15])([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH2:10][C:22](=[O:23])[CH:21]([H:20])C(C)(C)O.[OH-]>>[H+:11].[H:20][CH2:10][C:22](=[CH:21]C(C)(C)O)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9409

---

[H:12][C:6]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:7]([C:8]([H:15])([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('22\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.[H:10][O-:11]>>[H:20][H:10].C[C:22](=[CH:21]C(C)(C)O)[O-:23].[O:11] 10,11=10,20;20,21=21,22;22,23=23
9409

---

[H:10012][C:10006]([H:10013])([H:10014])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10011])[C:10007]([C:10008]([H:10015])([H:10016])[H:10017])([C:10009]([H:10018])([H:10019])[H:10020])[O:10010][H:10021].[H:12][C:6]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:7]([C:8]([H:15])([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.CC(=O)CC(C)(C)O.[OH-:10]>>[H:20][OH:10].CC(=O)CC(C)(C)O.C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12]([C:11](=[O:10])C)C(C)(C)O.[H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.[OH-]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C(C)(C)O)C.C[C:22](=[CH:21]C(C)(C)O)[O-:23].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9411

---

[H:22]/[C:7](=[C:8](/[C:10]([H:23])([H:24])[H:25])\[O-:9])/[C:6]([H:19])([H:20])[H:21].[H:16][C:5]([H:17])([H:18])[C:1](=[O:2])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t19\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])C.C/[CH:10]=[C:11](\C)/[O-:12]>>CC[C:20](C)([CH:10](C)[C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10]/C=C(\C)/[O-].CC[C:20](=[O:21])C>>[H+:11].CC[C:20](C)([CH2:10]/C=C(\C)/[O-])[O-:21] 10,11=10,20;20,21=21
9415

---

[H:22]/[C:7](=[C:8](/[C:10]([H:23])([H:24])[H:25])\[O-:9])/[C:6]([H:19])([H:20])[H:21].[H:16][C:5]([H:17])([H:18])[C:1](=[O:2])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC[C:20](=[O:21])C.C/[CH:10]=[C:11](\C)/[O-:12]>>CC[C:20](C)([CH:10](C)[C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O CC[C:20](=[O:21])C.C/C=[C:11](\[CH3:10])/[O-]>>CC[C:20]([CH3:10])(C)[O-:21].C/C=[C+:11]\[O-] 10,11=10,20;20,21=21
9415

---

[H:26][C:13]([H:27])([H:28])[C:11](=[O:12])[C@@:8]([H:9])([C:10]([H:23])([H:24])[H:25])[C@@:4]([C:5]([H:20])([H:21])[H:22])([C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])[O-:1].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tpi\t11\t2; 8\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(CC)[C@H](C)C(=O)C.[OH-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH:21].CC[C@](C)([C@H:12]([CH3:13])[C:11](=[O:10])C)[O-]>>[H:20][O:10][C:11](=[C@H:12][C@@](C)(CC)[O-])C.[CH3+:13].[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9418

---

[H:26][C:13]([H:27])([H:28])[C:11](=[O:12])[C@@:8]([H:9])([C:10]([H:23])([H:24])[H:25])[C@@:4]([C:5]([H:20])([H:21])[H:22])([C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])[O-:1].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tpi\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(CC)[C@H](C)C(=O)C.[OH-:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][OH:21].CC[C@](C)([C@H](C)[C:11](=[O:10])C)[O-]>>[H:20][O:10][C+:11](C)[C@@H](C)[C@@](C)(CC)[O-].[OH-:21] 10,11=10,20;20,21=21
9418

---

[H:16][C:7]([H:17])([H:18])[C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@@:8]([C:9]([H:19])([H:20])[H:21])([C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])[O:12][H:27].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C)[C@@](C)(CC)O.[OH-:10]>>[H:20][OH:10].CC[C@](C)([C@@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[C@](C)([C@H:21](C)[C:20](=O)C)O.[OH-:10]>>CC[C@](C)([C@@H-:21]C)O.C[C:20](=O)[OH:10] 10=20;20,21=21
9421

---

[H:16][C:7]([H:17])([H:18])[C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@@:8]([C:9]([H:19])([H:20])[H:21])([C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])[O:12][H:27].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C)[C@@](C)(CC)O.[OH-:10]>>[H:20][OH:10].CC[C@](C)([C@@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][CH2:20][C@](C)([C@H](C)C(=O)C)O.[OH-:10]>>[CH3-:21].C[C@H](C(=O)C)[C@@](C)([CH2:20][OH:10])O 10=20;20,21=21
9421

---

[H:16][C:7]([H:17])([H:18])[C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@@:8]([C:9]([H:19])([H:20])[H:21])([C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])[O:12][H:27].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C)[C@@](C)(CC)O.[OH-:10]>>[H:20][OH:10].CC[C@](C)([C@@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C)[C@@](C)([CH2:11][CH3:10])O.[OH-]>>[H:20][CH3:10].C[C@:21](=[C:22](C)[O-:23])[C@@](C)([CH2+:11])O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9421

---

[H:16][C:7]([H:17])([H:18])[C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@@:8]([C:9]([H:19])([H:20])[H:21])([C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])[O:12][H:27].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('22\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C)[C@@](C)(CC)O.[OH-:10]>>[H:20][OH:10].CC[C@](C)([C@@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C)[C@](C)([C@:21]([H:20])(C)[C:22](=[O:23])C)O.[OH-]>>[H:20][H:10].C[CH+:11][C@](C)([C@@:21](=[C:22](C)[O-:23])C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9421

---

[H:26][C:13]([H:27])([H:28])[C:11](=[O:12])[C@@:8]([H:9])([C:10]([H:23])([H:24])[H:25])[C@:4]([C:5]([H:20])([H:21])[H:22])([C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])[O-:1].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '23\tsigma\t10\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@:22]([H:23])(C(=O)C)[C@](C)(CC)[O-:10].O>>[H-:23].[H:20][O:10][C@@](C)(CC)[C@:22](=[CH2:21])C(=O)C.O 10=20;20,21=21,22;22,23=23
9424

---

[H:26][C:13]([H:27])([H:28])[C:11](=[O:12])[C@@:8]([H:9])([C:10]([H:23])([H:24])[H:25])[C@:4]([C:5]([H:20])([H:21])[H:22])([C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])[O-:1].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[C@@](C)([C@H](C)C(=O)C)[O-:10].O>>[H:20][O:10][C@@](C)(C[CH2-:21])[C@H](C)C(=O)C.O 10=20;20,21=21
9424

---

[H:26][C:13]([H:27])([H:28])[C:11](=[O:12])[C@@:8]([H:9])([C:10]([H:23])([H:24])[H:25])[C@:4]([C:5]([H:20])([H:21])[H:22])([C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])[O-:1].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('4\tsigma\t1\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)C(=O)C.[OH-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH:21].CC[C@@:10](C)([C@H](C)C(=O)C)[O-:11]>>[H:20][C@@:10](C)(CC)[C@H](C)C(=O)C.[OH-:21].[O:11] 10,11=10,20;20,21=21
9424

---

[H:26][C:13]([H:27])([H:28])[C:11](=[O:12])[C@@:8]([H:9])([C:10]([H:23])([H:24])[H:25])[C@:4]([C:5]([H:20])([H:21])[H:22])([C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])[O-:1].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tsigma\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@](C)([C@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@H](C)C(=O)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CC[C@@](C)([C@H](C)[C:10](=O)[CH3:11])[O-]>>[H:20][C:10](=O)[C@@H](C)[C@](C)(CC)[O-].[CH3+:11].[OH-:21] 10,11=10,20;20,21=21
9424

---

[H:16][C:7]([H:17])([H:18])[C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@:8]([C:9]([H:19])([H:20])[H:21])([C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])[O:12][H:27].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C)[C@](C)(CC)O.[OH-:10]>>[H:20][OH:10].CC[C@@](C)([C@@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC[C@@:21](C)([C@H](C)C(=O)C)[OH:20].[OH-:10]>>CC[C@@-:21](C)[C@H](C)C(=O)C.[OH:20][OH:10] 10=20;20,21=21
9427

---

[H:16][C:7]([H:17])([H:18])[C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@:8]([C:9]([H:19])([H:20])[H:21])([C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])[O:12][H:27].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('22\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C)[C@](C)(CC)O.[OH-:10]>>[H:20][OH:10].CC[C@@](C)([C@@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C)[C@@](C)([C@:21]([H:20])(C)[C:22](=[O:23])C)O.[OH-]>>[H:20][H:10].C[CH+:11][C@@](C)([C@@:21](=[C:22](C)[O-:23])C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9427

---

[H:16][C:7]([H:17])([H:18])[C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@:8]([C:9]([H:19])([H:20])[H:21])([C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])[O:12][H:27].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('27\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C)[C@](C)(CC)O.[OH-:10]>>[H:20][OH:10].CC[C@@](C)([C@@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C)[C@](C)(CC)[O:11][H:10].[OH-]>>[H:20][H:10].CC[C@@](C)([C@@:21](=[C:22](C)[O-:23])C)[O+:11].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9427

---

[H:26][C:13]([H:27])([H:28])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:23])([H:24])[H:25])[C@@:4]([C:5]([H:20])([H:21])[H:22])([C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])[O-:1].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(CC)[C@@H](C)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@:20](C)([C@@H:21](C)C(=O)C)[O-:10].O>>CC[C@:20](=[O:10])C.C[C@H-:21]C(=O)C.O 10=20;20,21=21
9430

---

[H:26][C:13]([H:27])([H:28])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:23])([H:24])[H:25])[C@@:4]([C:5]([H:20])([H:21])[H:22])([C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])[O-:1].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tpi\t11\t2; 8\tsigma\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(CC)[C@@H](C)C(=O)C.[OH-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH:21].CC[C@:13](C)([C@@H:12](C)[C:11](=[O:10])C)[O-]>>[H:20][O:10][C:11](=[C@@H:12]C)C.CC[C@+:13](C)[O-].[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9430

---

[H:26][C:13]([H:27])([H:28])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:23])([H:24])[H:25])[C@@:4]([C:5]([H:20])([H:21])[H:22])([C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])[O-:1].[H:10006][O:10007][H:10014].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10007\tsigma\t10006\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@](C)([C@@H](C)C(=O)C)[O-:10].O>>[H:20][O:10][C@](C)(CC)[C@@H](C)C(=O)C.O.[OH-:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH:10].[H:20][OH:21].CC[C@](C)([C@@H](C)C(=O)C)[O-]>>[H+:11].[H:20][OH:10].CC[C@](C)([C@@H](C)C(=O)C)[O-].[OH-:21] 10,11=10,20;20,21=21
9432

---

[H:16][C:7]([H:17])([H:18])[C:1](=[O:2])[C@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@@:8]([C:9]([H:19])([H:20])[H:21])([C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])[O:12][H:27].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])C)[C@@](C)(CC)O.[OH-:10]>>[H:20][OH:10].CC[C@](C)([C@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[C@](C)([C@@H:20](C)[C:21](=O)C)O.[OH-:10]>>CC[C@](C)([C@H:20](C)[OH:10])O.C[C-:21]=O 10=20;20,21=21
9433

---

[H:16][C:7]([H:17])([H:18])[C:1](=[O:2])[C@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@@:8]([C:9]([H:19])([H:20])[H:21])([C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])[O:12][H:27].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('22\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])C)[C@@](C)(CC)O.[OH-:10]>>[H:20][OH:10].CC[C@](C)([C@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C)[C@](C)([C@@:21]([H:20])(C)[C:22](=[O:23])C)O.[OH-]>>[H:20][H:10].C[CH+:11][C@](C)([C@:21](=[C:22](C)[O-:23])C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9433

---

[H:10016][C:10007]([H:10017])([H:10018])[C:10001](=[O:10002])[C@:10003]([H:10004])([C:10006]([H:10013])([H:10014])[H:10015])[C@@:10008]([C:10009]([H:10019])([H:10020])[H:10021])([C:10010]([H:10022])([H:10023])[C:10011]([H:10024])([H:10025])[H:10026])[O:10012][H:10027].[H:16][C:7]([H:17])([H:18])[C:1](=[O:2])[C@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@@:8]([C:9]([H:19])([H:20])[H:21])([C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])[O:12][H:27].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])C)[C@@](C)(CC)O.CC[C@](C)([C@@H](C)C(=O)C)O.[OH-:10]>>[H:20][OH:10].CC[C@](C)([C@@H](C)C(=O)C)O.CC[C@](C)([C@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][C@:10](C)(C(=O)C)[C@@](C)(CC)O.[H:20][C@:21](C)([C:22](=[O:23])C)[C@@](C)(CC)O.[OH-]>>[H+:11].[H:20][C@:10](C)(C(=O)C)[C@@](C)(CC)O.CC[C@](C)([C@:21](=[C:22](C)[O-:23])C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9435

---

[H:26][C:13]([H:27])([H:28])[C:11](=[O:12])[C@:8]([H:9])([C:10]([H:23])([H:24])[H:25])[C@:4]([C:5]([H:20])([H:21])[H:22])([C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])[O-:1].[H:6][O:7][H:14]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tpi\t11\t2; 8\tsigma\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC[C@@](C)([C@@H](C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(CC)[C@@H](C)C(=O)C.[OH-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH:21].CC[C@@:13](C)([C@@H:12](C)[C:11](=[O:10])C)[O-]>>[H:20][O:10][C:11](=[C@@H:12]C)C.CC[C@@+:13](C)[O-].[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9436

---

[H:16][C:7]([H:17])([H:18])[C:1](=[O:2])[C@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@:8]([C:9]([H:19])([H:20])[H:21])([C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])[O:12][H:27].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])C)[C@](C)(CC)O.[OH-:10]>>[H:20][OH:10].CC[C@@](C)([C@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC[C@@:21]([CH3:20])([C@@H](C)C(=O)C)O.[OH-:10]>>CC[C@@-:21]([C@@H](C)C(=O)C)O.[CH3:20][OH:10] 10=20;20,21=21
9439

---

[H:16][C:7]([H:17])([H:18])[C:1](=[O:2])[C@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@:8]([C:9]([H:19])([H:20])[H:21])([C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])[O:12][H:27].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t24\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])C)[C@](C)(CC)O.[OH-:10]>>[H:20][OH:10].CC[C@@](C)([C@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C[C@@](C)([C@@H](C)C(=O)C)O.[OH-:10]>>[H-:21].C[C@@H](C(=O)C)[C@](C)(C[CH2:20][OH:10])O 10=20;20,21=21
9439

---

[H:16][C:7]([H:17])([H:18])[C:1](=[O:2])[C@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@:8]([C:9]([H:19])([H:20])[H:21])([C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])[O:12][H:27].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])C)[C@](C)(CC)O.[OH-:10]>>[H:20][OH:10].CC[C@@](C)([C@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])C)[C@:11](C)([CH2:10]C)O.[OH-]>>[H:20][CH2:10]C.C[C@@:21](=[C:22](C)[O-:23])[C@+:11](C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9439

---

[H:10016][C:10007]([H:10017])([H:10018])[C:10001](=[O:10002])[C@:10003]([H:10004])([C:10006]([H:10013])([H:10014])[H:10015])[C@:10008]([C:10009]([H:10019])([H:10020])[H:10021])([C:10010]([H:10022])([H:10023])[C:10011]([H:10024])([H:10025])[H:10026])[O:10012][H:10027].[H:16][C:7]([H:17])([H:18])[C:1](=[O:2])[C@:3]([H:4])([C:6]([H:13])([H:14])[H:15])[C@:8]([C:9]([H:19])([H:20])[H:21])([C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26])[O:12][H:27].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])C)[C@](C)(CC)O.CC[C@@](C)([C@@H](C)C(=O)C)O.[OH-:10]>>[H:20][OH:10].CC[C@@](C)([C@@H](C)C(=O)C)O.CC[C@@](C)([C@:21](=[C:22](C)[O-:23])C)O 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])C)[C@](C)(CC)O.CC[C@@](C)([C@@H:12]([CH3:13])[C:11](=[O:10])C)O.[OH-]>>[H:20][O:10][C:11](=[C@@H:12][C@](C)(CC)O)C.[CH3+:13].CC[C@@](C)([C@:21](=[C:22](C)[O-:23])C)O.[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9441

---

[H:18][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:17])[H:16])[C:3]([H:4])([H:15])[C:1](=[O:2])[C:12]([H:21])([C:13]([H:22])([H:23])[H:24])[C:14]([H:25])([H:26])[H:27])[H:20])[H:19].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22](c1ccccc1)[C:21](=[O:20])C(C)C.[OH-:10]>>[H-:23].CC(C)[C:21](=[CH:22]c1ccccc1)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
9442

---

[H:18][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:17])[H:16])[C:3]([H:4])([H:15])[C:1](=[O:2])[C:12]([H:21])([C:13]([H:22])([H:23])[H:24])[C:14]([H:25])([H:26])[H:27])[H:20])[H:19].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC(C)C(=O)Cc1[cH:20][cH:21]ccc1.[OH-:10]>>CC(C)C(=O)Cc1ccc[cH-:21][cH:20]1[OH:10] 10=20;20,21=21
9442

---

[H:18][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:17])[H:16])[C:3]([H:4])([H:15])[C:1](=[O:2])[C:12]([H:21])([C:13]([H:22])([H:23])[H:24])[C:14]([H:25])([H:26])[H:27])[H:20])[H:19].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t14\t2; 12\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH:22]([CH3:23])C(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].[CH3-:23].[CH2:21]=[CH:22]C(=O)Cc1ccccc1 10=20;20,21=21,22;22,23=23
9442

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t1\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C[CH:20](C)[C:21](=O)Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>C[CH:20](C)[CH:10](c1ccccc1)[C:11](=[O:12])C(C)C.c1ccc(cc1)C[C-:21]=O 10,11=10,20;12=11;20,21=21
9445

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '15\tsigma\t14\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C:C CC(C)C(=O)Cc1[cH:20][cH:21]ccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)C(=O)Cc1ccc[cH-:21][cH:20]1[CH:10](c2ccccc2)[C:11](=[O:12])C(C)C 10,11=10,20;12=11;20,21=21
9445

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '21\tpi\t20\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C CC(C)C(=O)Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccc[cH:20][cH:21]1)/[O-:12]>>[cH-:21]=c1ccc[cH:20][CH:10]1[C:11](=[O:12])C(C)C.CC(C)C(=O)Cc1ccccc1 10,11=10,20;12=11;20,21=21
9445

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '23\tsigma\t24\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C:C CC(C)C(=O)Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1[cH:21][cH:20]ccc1)/[O-:12]>>CC(C)C(=O)Cc1ccccc1.CC(C)[C:11](=[O:12])[CH:10]1[cH:20]2[cH-:21]c1ccc2 10,11=10,20;12=11;20,21=21
9445

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '19\tpi\t24\t2; 23\tsigma\t50\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)/[CH:10]=[C:11](/C(C)C)\[O-:12].CC(C)C(=O)Cc1ccccc1>>[H-:23].[cH:21]=[c:22]c=cc=[c:20]=[CH:10][C:11](=[O:12])C(C)C.CC(C)C(=O)Cc1ccccc1 10,11=10,20;12=11;20,21=21,22;22,23=23
9445

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tpi\t15\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
π_C-C > π^*_C=O CC(C)[C:20](=[O:21])C[c:10]1[cH:11]cccc1.CC(C)/C(=C/c1ccccc1)/[O-]>>[cH+:11]=cc=cc=[c:10]1C[C:20]1(C(C)C)[O-:21].CC(C)/C(=C/c1ccccc1)/[O-] 10,11=10,20;20,21=21
9445

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C:C > π^*_C=O CC(C)[C:20](=[O:21])Cc1cc[cH:11][cH:10]c1.CC(C)/C(=C/c1ccccc1)/[O-]>>CC(C)/C(=C/c1ccccc1)/[O-].CC(C)[C:20]1(Cc2cc[cH+:11][cH:10]1c2)[O-:21] 10,11=10,20;20,21=21
9445

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('16\tsigma\t17\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.[CH3:10][CH:11](C)/C(=C/c1ccccc1)/[O-]>>C[CH+:11]/C(=C/c1ccccc1)/[O-].CC(C)[C:20]([CH3:10])(Cc1ccccc1)[O-:21] 10,11=10,20;20,21=21
9445

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('17\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.C[CH:10](C)/[C:11](=C/c1ccccc1)/[O-]>>C[CH:10](C)[C:20](Cc1ccccc1)(C(C)C)[O-:21].c1ccc(cc1)/C=[C+:11]/[O-] 10,11=10,20;20,21=21
9445

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
π_C=C > π^*_C=O CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:10](=[CH:11]/c1ccccc1)/[O-]>>CC(C)[C:20](Cc1ccccc1)([C:10]([CH+:11]c2ccccc2)(C(C)C)[O-])[O-:21] 10,11=10,20;20,21=21
9445

---

[H:49][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:48])[H:47])/[C:7](=[C:8](/[C:17]([H:42])([C:16]([H:39])([H:40])[H:41])[C:18]([H:43])([H:44])[H:45])\[O-:9])/[H:46])[H:51])[H:50].[H:10036][c:10013]1[c:10014]([c:10015]([c:10010]([c:10011]([c:10012]1[H:10035])[H:10034])[C:10006]([H:10032])([H:10033])[C:10001](=[O:10002])[C:10004]([H:10028])([C:10003]([H:10025])([H:10026])[H:10027])[C:10005]([H:10029])([H:10030])[H:10031])[H:10038])[H:10037].[H:36][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:35])[H:34])[C:6]([H:32])([H:33])[C:1](=[O:2])[C:4]([H:28])([C:3]([H:25])([H:26])[H:27])[C:5]([H:29])([H:30])[H:31])[H:38])[H:37]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC(C)C(=O)Cc1ccccc1.CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/[C:11](=[CH:10]/c1ccccc1)/[O-:12]>>CC(C)C(=O)Cc1ccccc1.CC(C)[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;12=11;20,21=21
π_O=C > π^*_C=O CC(C)[C:11](=[O:10])Cc1ccccc1.CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)/C(=C/c1ccccc1)/[O-]>>CC(C)/C(=C/c1ccccc1)/[O-].CC(C)[C+:11](Cc1ccccc1)[O:10][C:20](Cc2ccccc2)(C(C)C)[O-:21] 10,11=10,20;20,21=21
9447

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tpi\t5\t2; 3\tsigma\t32\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][C:22](C)(C)[C:21](=[O:20])[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10].O>>[H-:23].CC(C)[C@]1([C@H]([C:21](=[C:22](C)C)[O:20][O:10]1)c2ccccc2)Cc3ccccc3.O 10=20;20,21=21,22;22,23=23
9448

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21](c1ccccc1)(C(=O)C(C)C)[C@](Cc2ccccc2)(C(C)C)[O-:10].O>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@-:21](c2ccccc2)C(=O)C(C)C.O 10=20;20,21=21
9448

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '41\tsigma\t18\t2; 17\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](c1ccccc1)[C@:22](C(C)C)([C@@H:23](c2ccccc2)C(=O)C(C)C)[O-:10].O>>[H:20][O:10][C@@:22](=[CH:21]c1ccccc1)C(C)C.CC(C)C(=O)[C@@H-:23]c1ccccc1.O 10=20;20,21=21,22;22,23=23
9448

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '47\tsigma\t24\t2; 19\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1C[C@](C(C)C)([C@@H](c2ccccc2)C(=O)C(C)C)[O-:10].O>>[H:20][O:10][C@@](C[c:22]1[cH-:23]ccc[c:21]1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.O 10=20;20,21=21,22;22,23=23
9448

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(C)C(=O)[C@H](c1ccccc1)[C@:21](Cc2ccccc2)([CH:20](C)C)[O-:10].O>>CC(C)C(=O)[C@H](c1ccccc1)[C@-:21](Cc2ccccc2)[O:10][CH:20](C)C.O 10=20;20,21=21
9448

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '52\tsigma\t27\t2; 25\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH:22]([CH3:23])[C@@](Cc1ccccc1)([C@@H](c2ccccc2)C(=O)C(C)C)[O-:10].O>>[H:20][O:10][C@@](Cc1ccccc1)([CH:22]=[CH2:21])[C@@H](c2ccccc2)C(=O)C(C)C.[CH3-:23].O 10=20;20,21=21,22;22,23=23
9448

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tpi\t5\t2; 9\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][C@:12](c1ccccc1)([C:11](=[O:10])C(C)C)[C@](Cc2ccccc2)(C(C)C)[O-].[H:20][OH:21]>>[H+:13].[H:20][O:10][C:11](=[C@:12](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-])C(C)C.[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9448

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('11\tpi\t16\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H]([c:10]1[cH:11]cccc1)[C@](Cc2ccccc2)(C(C)C)[O-]>>[H:20][c:10](=cc=cc=[cH+:11])[C@@H](C(=O)C(C)C)[C@](Cc1ccccc1)(C(C)C)[O-].[OH-:21] 10,11=10,20;20,21=21
9448

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('13\tsigma\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1cc[cH:11][cH:10]c1)[C@](Cc2ccccc2)(C(C)C)[O-]>>[H:20][cH:10]1cc(cc[cH+:11]1)[C@@H](C(=O)C(C)C)[C@](Cc2ccccc2)(C(C)C)[O-].[OH-:21] 10,11=10,20;20,21=21
9448

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsigma\t17\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@:11](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O-:10].CC(C)C(=O)[C@H](c1ccccc1)[C@+:11](Cc2ccccc2)C(C)C.[OH-:21] 10,11=10,20;20,21=21
9448

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC(C)C(=O)[C@H](c1ccc[cH:21][cH:20]1)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[cH-:21]=cc=cc(=[cH:20][OH:10])[C@@H](C(=O)C(C)C)[C@](Cc1ccccc1)(C(C)C)O 10=20;20,21=21
9451

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t7\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1[C@@H](C(=O)C(C)C)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)C(=O)[C@H](c1c[cH][cH-:23][cH:22][c:21]1)[C@](Cc2ccccc2)(C(C)C)O 10=20;20,21=21,22;22,23=23
9451

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC(C)[C:20](=[O:21])[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>CC(C)[C@@](Cc1ccccc1)([C@@H](c2ccccc2)[C:20](C(C)C)([OH:10])[O-:21])O 10=20;20,21=21
9451

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 12\tsigma\t32\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][C:22](C)(C)[C:21](=[O:20])[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H-:23].CC(C)[C@@](Cc1ccccc1)([C@@H](c2ccccc2)[C:21](=[C:22](C)C)[O:20][OH:10])O 10=20;20,21=21,22;22,23=23
9451

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '46\tsigma\t23\t2; 15\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21](C)(C)[C@@:22](Cc1ccccc1)([C@@H:23](c2ccccc2)C(=O)C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)C(=O)[C@@H-:23]c1ccccc1.C[C:21](=[C@:22](Cc1ccccc1)O)C 10=20;20,21=21,22;22,23=23
9451

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tpi\t17\t2; 16\tsigma\t39\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-H [H:23][CH:22]([c:21]1[cH:20]cccc1)[C@](C(C)C)([C@@H](c2ccccc2)C(=O)C(C)C)O.[OH-:10]>>[H-:23].CC(C)C(=O)[C@H](c1ccccc1)[C@]([CH:22]=[c:21]=cc=cc=[cH:20][OH:10])(C(C)C)O 10=20;20,21=21,22;22,23=23
9451

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '47\tsigma\t24\t2; 23\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH:22](C)[C@@:23](Cc1ccccc1)([C@@H](c2ccccc2)C(=O)C(C)C)O.[OH-:10]>>[H:20][OH:10].C[CH:22]=[CH2:21].CC(C)C(=O)[C@H](c1ccccc1)[C@-:23](Cc2ccccc2)O 10=20;20,21=21,22;22,23=23
9451

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t46\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][C:20](C)(C)[C@@](Cc1ccccc1)([C@@H](c2ccccc2)C(=O)C(C)C)O.[OH-:10]>>[H-:21].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)([C:20](C)(C)[OH:10])O 10=20;20,21=21
9451

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('53\tsigma\t26\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)[O:11][H:10].[OH-]>>[H:20][H:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O+:11])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9451

---

[H:10043][c:10020]1[c:10021]([c:10022]([c:10017]([c:10018]([c:10019]1[H:10042])[H:10041])[C:10016]([H:10039])([H:10040])[C@@:10015]([C@@:10003]([H:10004])([c:10006]2[c:10011]([c:10010]([c:10009]([c:10008]([c:10007]2[H:10027])[H:10028])[H:10029])[H:10030])[H:10031])[C:10001](=[O:10002])[C:10012]([H:10032])([C:10013]([H:10033])([H:10034])[H:10035])[C:10014]([H:10036])([H:10037])[H:10038])([C:10023]([H:10046])([C:10024]([H:10047])([H:10048])[H:10049])[C:10025]([H:10050])([H:10051])[H:10052])[O:10026][H:10053])[H:10045])[H:10044].[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)C(=O)[C@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O.CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC(C)C(=O)[C@H:10]([c:11]1ccccc1)[C@](Cc2ccccc2)(C(C)C)O.[OH-]>>[H][C@:10]([H:20])(C(=O)C(C)C)[C@](Cc1ccccc1)(C(C)C)O.CC(C)[C:22](=[C@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23].c1cc[c+:11]cc1.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9453

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '24\tpi\t19\t2; 18\tsigma\t41\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][CH:22]([c:21]1[cH:20]cccc1)[C@](C(C)C)([C@H](c2ccccc2)C(=O)C(C)C)[O-:10].O>>[H-:23].CC(C)C(=O)[C@@H](c1ccccc1)[C@]2([CH:22]=[c:21]cccc[cH:20][O:10]2)C(C)C.O 10=20;20,21=21,22;22,23=23
9454

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tpi\t20\t2; 19\tpi\t24\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC(C)C(=O)[C@@H](c1ccccc1)[C@](C[c:22]2[cH:23]cc[cH:20][cH:21]2)(C(C)C)[O-:10].O>>[cH-:23]=cc=[cH:20][O:10][C@@](C[c:22]=[cH:21])(C(C)C)[C@H](c1ccccc1)C(=O)C(C)C.O 10=20;20,21=21,22;22,23=23
9454

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C:C CC(C)C(=O)[C@@H](c1ccccc1)[C@](C[c:21]2cccc[cH:20]2)(C(C)C)[O-:10].O>>CC(C)C(=O)[C@@H](c1ccccc1)[C@]2(C[c-:21]3cccc[cH:20]3[O:10]2)C(C)C.O 10=20;20,21=21
9454

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tsigma\t44\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cccc(c1)C[C@](C(C)C)([C@H](c2ccccc2)C(=O)C(C)C)[O-:10].O>>[H-:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@]2(Cc3ccc[c:20](c3)[O:10]2)C(C)C.O 10=20;20,21=21
9454

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '25\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(C)C(=O)[C@@H](c1ccccc1)[C@:21](Cc2ccccc2)([CH:20](C)C)[O-:10].O>>CC(C)C(=O)[C@@H](c1ccccc1)[C@-:21](Cc2ccccc2)[O:10][CH:20](C)C.O 10=20;20,21=21
9454

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '38\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1)[C@H](C(=O)C(C)C)[C@](Cc2ccccc2)(C(C)C)[O-:10].O>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2cc[c-:21]cc2)C(=O)C(C)C.O 10=20;20,21=21
9454

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('2\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].[CH3:10][CH:11](C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-]>>[H:20][CH3:10].C[CH+:11]C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-].[OH-:21] 10,11=10,20;20,21=21
9454

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('25\tsigma\t17\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@:11](Cc2ccccc2)([CH:10](C)C)[O-]>>[H:20][CH:10](C)C.CC(C)C(=O)[C@@H](c1ccccc1)[C@+:11](Cc2ccccc2)[O-].[OH-:21] 10,11=10,20;20,21=21
9454

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('26\tsigma\t25\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)([CH:11]([CH3:10])C)[O-]>>[H:20][CH3:10].C[CH+:11][C@@](Cc1ccccc1)([C@H](c2ccccc2)C(=O)C(C)C)[O-].[OH-:21] 10,11=10,20;20,21=21
9454

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t6\t2; 3\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-C CC(C)C(=O)[C@@H:22]([c:21]1[cH:20]cccc1)[C@:23](Cc2ccccc2)(C(C)C)O.[OH-:10]>>CC(C)[C@-:23](Cc1ccccc1)O.CC(C)C(=O)[C@H:22]=[c:21]=cc=cc=[cH:20][OH:10] 10=20;20,21=21,22;22,23=23
9457

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21](c1ccccc1)([C:22](=O)[CH:23](C)C)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].C[CH-:23]C.CC(C)[C@@](Cc1ccccc1)([C@@:21](=[C:22]=O)c2ccccc2)O 10=20;20,21=21,22;22,23=23
9457

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '33\tsigma\t13\t2; 12\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH:22](C)[C:23](=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].C[CH:22]=[CH2:21].CC(C)[C@@](Cc1ccccc1)([C@@H]([C-:23]=O)c2ccccc2)O 10=20;20,21=21,22;22,23=23
9457

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '53\tsigma\t26\t2; 15\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@@:22]([CH2:23]c1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:10]>>[H:20][OH:10].CC(C)C(=O)[C@@H](c1ccccc1)[C@@:22](=[O:21])C(C)C.[CH2-:23]c1ccccc1 10=20;20,21=21,22;22,23=23
9457

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2cc[cH:20][cH:21]c2)(C(C)C)O.[OH-:10]>>CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2c[cH-:21][cH:20](cc2)[OH:10])(C(C)C)O 10=20;20,21=21
9457

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tpi\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1c[cH:10][cH:11]cc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.[OH-]>>[H:20][cH:10]=cc(=cc=[cH+:11])[C@:21](=[C:22](C(C)C)[O-:23])[C@](Cc1ccccc1)(C(C)C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9457

---

[H:10043][c:10020]1[c:10021]([c:10022]([c:10017]([c:10018]([c:10019]1[H:10042])[H:10041])[C:10016]([H:10039])([H:10040])[C@@:10015]([C@:10003]([H:10004])([c:10006]2[c:10011]([c:10010]([c:10009]([c:10008]([c:10007]2[H:10027])[H:10028])[H:10029])[H:10030])[H:10031])[C:10001](=[O:10002])[C:10012]([H:10032])([C:10013]([H:10033])([H:10034])[H:10035])[C:10014]([H:10036])([H:10037])[H:10038])([C:10023]([H:10046])([C:10024]([H:10047])([H:10048])[H:10049])[C:10025]([H:10050])([H:10051])[H:10052])[O:10026][H:10053])[H:10045])[H:10044].[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)C(=O)[C@@H](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O.CC(C)[C:22](=[C@@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@](Cc2ccccc2)(C(C)C)O.CC(C)[C:11](=O)[C@@H:10](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O.[OH-]>>[H][C@@:10]([H:20])(c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O.CC(C)[C+:11]=O.CC(C)[C:22](=[C@@:21](c1ccccc1)[C@](Cc2ccccc2)(C(C)C)O)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9459

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21](c1ccccc1)(C(=O)C(C)C)[C@@](Cc2ccccc2)(C(C)C)[O-:10].O>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@-:21](c2ccccc2)C(=O)C(C)C.O 10=20;20,21=21
9460

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '13\tpi\t12\t2; 11\tpi\t16\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC(C)C(=O)[C@H]([c:22]1[cH:23]cc[cH:20][cH:21]1)[C@@](Cc2ccccc2)(C(C)C)[O-:10].O>>[cH-:23]=cc=[cH:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H]([c:22]=[cH:21])C(=O)C(C)C.O 10=20;20,21=21,22;22,23=23
9460

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '44\tsigma\t21\t2; 20\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)C[C@@](C(C)C)([C@@H](c2ccccc2)C(=O)C(C)C)[O-:10].O>>[H:20][O:10][C@](C[c-:23]1[cH]cc[c:21][cH:22]1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.O 10=20;20,21=21,22;22,23=23
9460

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C:C CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2cc[cH:21][cH:20]c2)(C(C)C)[O-:10].O>>CC(C)C(=O)[C@H](c1ccccc1)[C@@]2(Cc3cc[cH-:21][cH:20](c3)[O:10]2)C(C)C.O 10=20;20,21=21
9460

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '29\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10].O>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)[CH2-:21].O 10=20;20,21=21
9460

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].[CH3:11][CH:10](C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-]>>[H:20][CH:10](C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-].[CH3+:11].[OH-:21] 10,11=10,20;20,21=21
9460

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('9\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H:10]([c:11]1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-]>>[H][C@:10]([H:20])(C(=O)C(C)C)[C@@](Cc1ccccc1)(C(C)C)[O-].c1cc[c+:11]cc1.[OH-:21] 10,11=10,20;20,21=21
9460

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tpi\t13\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccc[cH:11][cH:10]1)[C@@](Cc2ccccc2)(C(C)C)[O-]>>[H:20][cH:10]=c(c=cc=[cH+:11])[C@@H](C(=O)C(C)C)[C@@](Cc1ccccc1)(C(C)C)[O-].[OH-:21] 10,11=10,20;20,21=21
9460

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('15\tpi\t14\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1c[cH:10][cH:11]cc1)[C@@](Cc2ccccc2)(C(C)C)[O-]>>[H:20][cH:10]=cc(=cc=[cH+:11])[C@@H](C(=O)C(C)C)[C@@](Cc1ccccc1)(C(C)C)[O-].[OH-:21] 10,11=10,20;20,21=21
9460

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('20\tpi\t21\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccc[cH:11][cH:10]2)(C(C)C)[O-]>>[H:20][cH:10]=c(c=cc=[cH+:11])C[C@@](C(C)C)([C@@H](c1ccccc1)C(=O)C(C)C)[O-].[OH-:21] 10,11=10,20;20,21=21
9460

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('41\tsigma\t18\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](c1ccccc1)[C@@](C(C)C)([C@@H](c2ccccc2)C(=O)C(C)C)[O-].[H:20][OH:21]>>[H:10][H:20].CC(C)C(=O)[C@H](c1ccccc1)[C@@]([CH+:11]c2ccccc2)(C(C)C)[O-].[OH-:21] 10,11=10,20;20,21=21
9460

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 6\tpi\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][C@:21]([c:22]1[cH:23]cccc1)(C(=O)C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].[cH-:23]=cc=cc=[c:22]=[C@@:21](C(=O)C(C)C)[C@@](Cc1ccccc1)(C(C)C)O 10=20;20,21=21,22;22,23=23
9463

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '53\tsigma\t26\t2; 15\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@:22](Cc1ccccc1)(C(C)C)[C@@H:23](c2ccccc2)C(=O)C(C)C.[OH-:10]>>[H:20][OH:10].CC(C)[C@:22](=[O:21])Cc1ccccc1.CC(C)C(=O)[C@@H-:23]c1ccccc1 10=20;20,21=21,22;22,23=23
9463

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '39\tsigma\t16\t2; 17\tpi\t22\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][CH:21]([c:22]1[cH:23]cccc1)[C@@](C(C)C)([C@@H](c2ccccc2)C(=O)C(C)C)O.[OH-:10]>>[H:20][OH:10].[cH-:23]=cc=cc=[c:22]=[CH:21][C@@](C(C)C)([C@@H](c1ccccc1)C(=O)C(C)C)O 10=20;20,21=21,22;22,23=23
9463

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '39\tsigma\t16\t2; 17\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][CH:21]([c:22]1cccc[cH:23]1)[C@@](C(C)C)([C@@H](c2ccccc2)C(=O)C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)C(=O)[C@H](c1ccccc1)[C@@]([CH:21]=[c:22]2[cH-:23]cccc2)(C(C)C)O 10=20;20,21=21,22;22,23=23
9463

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '24\tsigma\t23\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC(C)C(=O)[C@H](c1ccccc1)[C@@](Cc2ccccc2)([CH:21]([CH3:20])C)O.[OH-:10]>>C[CH-:21][C@](Cc1ccccc1)([C@@H](c2ccccc2)C(=O)C(C)C)O.[CH3:20][OH:10] 10=20;20,21=21
9463

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '26\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-C CC(C)C(=O)[C@H](c1ccccc1)[C@@:21](Cc2ccccc2)(C(C)C)[OH:20].[OH-:10]>>CC(C)[C@-:21](Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C(C)C.[OH:20][OH:10] 10=20;20,21=21
9463

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][C@:21](c1[cH:11][cH:10]ccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-]>>[H:20][cH:10]1cccc([cH+:11]1)[C@@:21](=[C:22](C(C)C)[O-:23])[C@@](Cc2ccccc2)(C(C)C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9463

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tpi\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]([c:11]1[cH:10]cccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-]>>[H:20][cH:10]=cc=cc=[c+:11][C@@:21](=[C:22](C(C)C)[O-:23])[C@@](Cc1ccccc1)(C(C)C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9463

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('22\tpi\t17\t2; 16\tsigma\t39\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_C-C > σ^*_H-C > π^*_C=O [H:13][CH:12]([c:11]1[cH:10]cccc1)[C@@](C(C)C)([C@@:21]([H:20])(c2ccccc2)[C:22](=[O:23])C(C)C)O.[OH-]>>[H+:13].[H:20][cH:10]=cc=cc=[c:11]=[CH:12][C@@](C(C)C)([C@:21](=[C:22](C(C)C)[O-:23])c1ccccc1)O.[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9463

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@:15]([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('54\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[H:10][O-:11]>>[H:20][H:10].CC(C)[C:22](=[C@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23].[O:11] 10,11=10,20;20,21=21,22;22,23=23
9463

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '32\tsigma\t3\t2; 5\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21](C)(C)[C:22](=O)[C@@H:23](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10].O>>[H:20][O:10][C@@](Cc1ccccc1)([C@@H-:23]c2ccccc2)C(C)C.C[C:21](=[C:22]=O)C.O 10=20;20,21=21,22;22,23=23
9466

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C:C CC(C)C(=O)[C@@H]([c:20]1cccc[cH:21]1)[C@@](Cc2ccccc2)(C(C)C)[O-:10].O>>CC(C)C(=O)[C@H]1[c:20]2([cH-:21]cccc2)[O:10][C@]1(Cc3ccccc3)C(C)C.O 10=20;20,21=21
9466

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '40\tsigma\t16\t2; 11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1[C@H](C(=O)C(C)C)[C@@](Cc2ccccc2)(C(C)C)[O-:10].O>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H]([c:22]2[cH-:23]ccc[c:21]2)C(=O)C(C)C.O 10=20;20,21=21,22;22,23=23
9466

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C:C CC(C)C(=O)[C@@H](c1[cH:21][cH:20]ccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10].O>>CC(C)C(=O)[C@H]1c2[cH-:21][cH:20](ccc2)[O:10][C@]1(Cc3ccccc3)C(C)C.O 10=20;20,21=21
9466

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tpi\t20\t2; 19\tpi\t24\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC(C)C(=O)[C@@H](c1ccccc1)[C@@](C[c:22]2[cH:23]cc[cH:20][cH:21]2)(C(C)C)[O-:10].O>>[cH-:23]=cc=[cH:20][O:10][C@](C[c:22]=[cH:21])(C(C)C)[C@H](c1ccccc1)C(=O)C(C)C.O 10=20;20,21=21,22;22,23=23
9466

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t43\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccccc1C[C@@](C(C)C)([C@H](c2ccccc2)C(=O)C(C)C)[O-:10].O>>[H-:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@]2(Cc3cccc[c:20]3[O:10]2)C(C)C.O 10=20;20,21=21
9466

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '36\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccccc1[C@H](C(=O)C(C)C)[C@@](Cc2ccccc2)(C(C)C)[O-:10].O>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2cccc[c-:21]2)C(=O)C(C)C.O 10=20;20,21=21
9466

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '48\tsigma\t25\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21](C)(C)[C@](Cc1ccccc1)([C@H](c2ccccc2)C(=O)C(C)C)[O-:10].O>>[H:20][O:10][C@@](Cc1ccccc1)([C@H](c2ccccc2)C(=O)C(C)C)[C-:21](C)C.O 10=20;20,21=21
9466

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tpi\t5\t2; 9\tsigma\t17\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH:21].CC(C)[C:11](=[O:10])[C@@H:12](c1ccccc1)[C@@:13](Cc2ccccc2)(C(C)C)[O-]>>[H:20][O:10][C:11](=[C@H:12]c1ccccc1)C(C)C.CC(C)[C@@+:13](Cc1ccccc1)[O-].[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9466

---

[H:45][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:44])[H:43])[C:18]([H:41])([H:42])[C@:17]([C@:9]([H:10])([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:36])[H:37])[H:38])[H:39])[H:40])[C:5](=[O:8])[C:3]([H:32])([C:2]([H:29])([H:30])[H:31])[C:4]([H:33])([H:34])[H:35])([C:25]([H:48])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[H:54])[O-:1])[H:47])[H:46].[H:6][O:7][H:28]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('32\tsigma\t3\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-:10]>>[H:20][O:10][C@](Cc1ccccc1)(C(C)C)[C@H](c2ccccc2)C(=O)C(C)C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11](C)(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)[O-].[H:20][OH:21]>>[H:10][H:20].CC(C)[C@](Cc1ccccc1)([C@H](c2ccccc2)C(=O)[C+:11](C)C)[O-].[OH-:21] 10,11=10,20;20,21=21
9466

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][C@@:21]([c:22]1cccc[cH:23]1)(C(=O)C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)C(=O)[C@@:21](=[c:22]1[cH-:23]cccc1)[C@@](Cc2ccccc2)(C(C)C)O 10=20;20,21=21,22;22,23=23
9469

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '46\tsigma\t23\t2; 15\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21](C)(C)[C@:22](Cc1ccccc1)([C@H:23](c2ccccc2)C(=O)C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)C(=O)[C@H-:23]c1ccccc1.C[C:21](=[C@@:22](Cc1ccccc1)O)C 10=20;20,21=21,22;22,23=23
9469

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '22\tpi\t17\t2; 18\tpi\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C CC(C)C(=O)[C@@H](c1ccccc1)[C@@](C[c:21]2[cH:20]cc[cH:23][cH:22]2)(C(C)C)O.[OH-:10]>>[cH-:23]=cc=[cH:20][OH:10].[cH:22]=[c:21]C[C@@](C(C)C)([C@H](c1ccccc1)C(=O)C(C)C)O 10=20;20,21=21,22;22,23=23
9469

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '47\tsigma\t24\t2; 23\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH:22](C)[C@:23](Cc1ccccc1)([C@H](c2ccccc2)C(=O)C(C)C)O.[OH-:10]>>[H:20][OH:10].C[CH:22]=[CH2:21].CC(C)C(=O)[C@@H](c1ccccc1)[C@@-:23](Cc2ccccc2)O 10=20;20,21=21,22;22,23=23
9469

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '41\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][c:21]1ccccc1C[C@@](C(C)C)([C@H](c2ccccc2)C(=O)C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)C(=O)[C@@H](c1ccccc1)[C@@](Cc2cccc[c-:21]2)(C(C)C)O 10=20;20,21=21
9469

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][C@@:21]([c:11]1cccc[cH:10]1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-]>>[H:20][cH:10]1cccc[c+:11]1[C@:21](=[C:22](C(C)C)[O-:23])[C@@](Cc2ccccc2)(C(C)C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9469

---

[H:43][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:42])[H:41])[C:16]([H:39])([H:40])[C@:15]([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:27])[H:28])[H:29])[H:30])[H:31])[C:1](=[O:2])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])([C:23]([H:46])([C:24]([H:47])([H:48])[H:49])[C:25]([H:50])([H:51])[H:52])[O:26][H:53])[H:45])[H:44].[H:54][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-:10]>>[H:20][OH:10].CC(C)[C:22](=[C@@:21](c1ccccc1)[C@@](Cc2ccccc2)(C(C)C)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1[cH:10][cH:11]ccc1)([C:22](=[O:23])C(C)C)[C@@](Cc2ccccc2)(C(C)C)O.[OH-]>>[H:20][cH:10]1[cH+:11]cccc1[C@:21](=[C:22](C(C)C)[O-:23])[C@@](Cc2ccccc2)(C(C)C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9469

---

[H:16][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:15])[H:14])[C:3]([H:4])([H:13])[C:1](=[O:2])[C:12]([H:19])([H:20])[H:21])[H:18])[H:17].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1cccc(c1)CC(=O)C.[OH-:10]>>[H-:21].CC(=O)Cc1ccc[c:20](c1)[OH:10] 10=20;20,21=21
9472

---

[H:16][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:15])[H:14])[C:3]([H:4])([H:13])[C:1](=[O:2])[C:12]([H:19])([H:20])[H:21])[H:18])[H:17].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC(=O)Cc1cc[cH:20][cH:21]c1.[OH-:10]>>CC(=O)Cc1c[cH-:21][cH:20](cc1)[OH:10] 10=20;20,21=21
9472

---

[H:16][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:15])[H:14])[C:3]([H:4])([H:13])[C:1](=[O:2])[C:12]([H:19])([H:20])[H:21])[H:18])[H:17].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t12\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])Cc1ccccc1.[OH-:10]>>[H:20][OH:10].[CH2:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
9472

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C[C:20](=O)[CH2:21]c1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](=O)C.[CH2-:21]c1ccccc1 10,11=10,20;12=11;20,21=21
9475

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_O=C C[C:21](=[O:20])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C-:21](Cc1ccccc1)[O:20][CH:10](c2ccccc2)[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21
9475

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '13\tpi\t5\t2; 6\tpi\t10\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C > π^*_C-C CC(=O)C[c:21]1[cH:20]cc[cH:23][cH:22]1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>[cH-:23]=cc=[cH:20][CH:10](c1ccccc1)[C:11](=[O:12])C.[cH:22]=[c:21]CC(=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
9475

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '19\tpi\t18\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C-C CC(=O)Cc1ccccc1.C/[C:11](=[CH:10]\c1c[cH:20][cH:21]cc1)/[O-:12]>>[cH-:21]=cc=c1c[cH:20][CH:10]1[C:11](=[O:12])C.CC(=O)Cc1ccccc1 10,11=10,20;12=11;20,21=21
9475

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C:C > π^*_C=O C[C:20](=[O:21])C[c:11]1cccc[cH:10]1.C/C(=C\c1ccccc1)/[O-]>>C/C(=C\c1ccccc1)/[O-].C[C:20]1(C[c+:11]2[cH:10]1cccc2)[O-:21] 10,11=10,20;20,21=21
9475

---

[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('20\tpi\t15\t2; 16\tpi\t17\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
π_C-C > π_C-C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/C(=C\[c:11]1[cH:10]cc[cH:13][cH:12]1)/[O-]>>[cH:12]=[c:11]/C=C(\C)/[O-].[cH+:13]=cc=[cH:10][C:20](C)(Cc1ccccc1)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
9475

---

[H:10037][c:10018]1[c:10019]([c:10020]([c:10015]([c:10016]([c:10017]1[H:10036])[H:10035])/[C:10007](=[C:10008](\[C:10014]([H:10031])([H:10032])[H:10033])/[O-:10009])/[H:10034])[H:10039])[H:10038].[H:37][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:36])[H:35])/[C:7](=[C:8](\[C:14]([H:31])([H:32])[H:33])/[O-:9])/[H:34])[H:39])[H:38].[H:28][c:11]1[c:12]([c:13]([c:5]([c:6]([c:10]1[H:27])[H:26])[C:4]([H:24])([H:25])[C:1](=[O:2])[C:3]([H:21])([H:22])[H:23])[H:30])[H:29]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10031\tsigma\t10014\t2; 10008\tpi\t10007\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])Cc1ccccc1.C/C(=C\c1ccccc1)/[O-].C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>C/C(=C\c1ccccc1)/[O-].C[C:11](=[O:12])[CH:10](c1ccccc1)[C:20](C)(Cc2ccccc2)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=C [H:20][CH2:21]/[C:22](=[CH:23]\c1ccccc1)/[O-].CC(=O)Cc1ccccc1.C/[C:11](=[CH:10]\c1ccccc1)/[O-:12]>>[H:20][CH:10](c1ccccc1)[C:11](=[O:12])C.CC(=O)Cc1ccccc1.[CH2:21]=[C:22]([CH-:23]c1ccccc1)[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
9476

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C:20](=O)[C@H:21](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10].O>>C[C:20](=O)[O:10][C@@](C)(Cc1ccccc1)[C@H-:21]c2ccccc2.O 10=20;20,21=21
9478

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '5\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)[C@H:20](c1ccccc1)[C@:21](C)(Cc2ccccc2)[O-:10].O>>C[C@-:21](Cc1ccccc1)[O:10][C@H:20](c2ccccc2)C(=O)C.O 10=20;20,21=21
9478

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tpi\t10\t2; 9\tpi\t14\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC(=O)[C@H]([c:22]1[cH:23]cc[cH:20][cH:21]1)[C@](C)(Cc2ccccc2)[O-:10].O>>[cH-:23]=cc=[cH:20][O:10][C@@](C)(Cc1ccccc1)[C@@H]([c:22]=[cH:21])C(=O)C.O 10=20;20,21=21,22;22,23=23
9478

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '11\tpi\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C CC(=O)[C@H](c1ccc[cH:20][cH:21]1)[C@](C)(Cc2ccccc2)[O-:10].O>>[cH-:21]=c1ccc[cH:20][O:10][C@@]([C@@H]1C(=O)C)(C)Cc2ccccc2.O 10=20;20,21=21
9478

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '33\tsigma\t16\t2; 15\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@:22](Cc1ccccc1)([C@@H:23](c2ccccc2)C(=O)C)[O-:10].O>>[H:20][O:10][C@:22](=[CH2:21])Cc1ccccc1.CC(=O)[C@@H-:23]c1ccccc1.O 10=20;20,21=21,22;22,23=23
9478

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '38\tsigma\t19\t2; 20\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1C[C@@](C)([C@@H](c2ccccc2)C(=O)C)[O-:10].O>>[H:20][O:10][C@@](C)(Cc1c[cH][cH-:23][cH:22][c:21]1)[C@@H](c2ccccc2)C(=O)C.O 10=20;20,21=21,22;22,23=23
9478

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('15\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CC(=O)[C@H:11](c1ccccc1)[C@:10](C)(Cc2ccccc2)[O-]>>[H:20][C@@:10](C)(Cc1ccccc1)[O-].CC(=O)[C@@H+:11]c1ccccc1.[OH-:21] 10,11=10,20;20,21=21
9478

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('17\tsigma\t18\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@](C)([CH2:10][c:11]2ccccc2)[O-]>>[H:20][CH2:10][C@@](C)([C@@H](c1ccccc1)C(=O)C)[O-].c1cc[c+:11]cc1.[OH-:21] 10,11=10,20;20,21=21
9478

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('28\tsigma\t10\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1ccccc1[C@@H](C(=O)C)[C@](C)(Cc2ccccc2)[O-].[H:20][OH:21]>>[H:10][H:20].CC(=O)[C@H](c1cccc[c+:11]1)[C@](C)(Cc2ccccc2)[O-].[OH-:21] 10,11=10,20;20,21=21
9478

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('29\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cccc(c1)[C@@H](C(=O)C)[C@](C)(Cc2ccccc2)[O-].[H:20][OH:21]>>[H:10][H:20].CC(=O)[C@H](c1ccc[c+:11]c1)[C@](C)(Cc2ccccc2)[O-].[OH-:21] 10,11=10,20;20,21=21
9478

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@@:13]([C:14]([H:31])([H:32])[H:33])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC(=O)[C@H:20]([c:21]1ccccc1)[C@](C)(Cc2ccccc2)O.[OH-:10]>>CC(=O)[C@H:20]([C@](C)(Cc1ccccc1)O)[OH:10].c1cc[c-:21]cc1 10=20;20,21=21
9481

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@@:13]([C:14]([H:31])([H:32])[H:33])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C C[C:21](=[O:20])[C@H:22](c1ccccc1)[C@:23](C)(Cc2ccccc2)O.[OH-:10]>>C[C@-:23](Cc1ccccc1)O.C[C:21](=[C@H:22]c1ccccc1)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
9481

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@@:13]([C:14]([H:31])([H:32])[H:33])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 6\tpi\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C-C [H:20][C@:21]([c:22]1[cH:23]cccc1)(C(=O)C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].[cH-:23]=cc=cc=[c:22]=[C@@:21](C(=O)C)[C@](C)(Cc1ccccc1)O 10=20;20,21=21,22;22,23=23
9481

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@@:13]([C:14]([H:31])([H:32])[H:33])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tpi\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C CC(=O)[C@H]([c:22]1[cH:23]cc[cH:20][cH:21]1)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[cH-:23]=cc=[cH:20][OH:10].[cH:21]=[c:22][C@@H](C(=O)C)[C@](C)(Cc1ccccc1)O 10=20;20,21=21,22;22,23=23
9481

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@@:13]([C:14]([H:31])([H:32])[H:33])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC(=O)[C@H](c1[cH:21][cH:20]ccc1)[C@](C)(Cc2ccccc2)O.[OH-:10]>>CC(=O)[C@H](c1[cH-:21][cH:20](ccc1)[OH:10])[C@](C)(Cc2ccccc2)O 10=20;20,21=21
9481

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@@:13]([C:14]([H:31])([H:32])[H:33])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC(=O)[C@H](c1ccccc1)[C@:20](C)([CH2:21]c2ccccc2)O.[OH-:10]>>CC(=O)[C@H](c1ccccc1)[C@:20](C)(O)[OH:10].[CH2-:21]c1ccccc1 10=20;20,21=21
9481

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@@:13]([C:14]([H:31])([H:32])[H:33])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tpi\t6\t2; 7\tpi\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > π_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21]([c:11]1[cH:10]cc[cH:13][cH:12]1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-]>>[H:20][cH:10]=cc=[cH+:13].[cH:12]=[c:11][C@@:21](=[C:22](C)[O-:23])[C@](C)(Cc1ccccc1)O.[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9481

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@@:13]([C:14]([H:31])([H:32])[H:33])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)([CH2:10][c:11]2ccccc2)O.[OH-]>>[H:20][CH2:10][C@@](C)([C@:21](=[C:22](C)[O-:23])c1ccccc1)O.c1cc[c+:11]cc1.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9481

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@@:13]([C:14]([H:31])([H:32])[H:33])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('42\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[H:10][O-:11]>>[H:20][H:10].C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23].[O:11] 10,11=10,20;20,21=21,22;22,23=23
9481

---

[H:10038][c:10019]1[c:10020]([c:10021]([c:10016]([c:10017]([c:10018]1[H:10037])[H:10036])[C:10015]([H:10034])([H:10035])[C@@:10013]([C:10014]([H:10031])([H:10032])[H:10033])([C@@:10003]([H:10004])([c:10006]2[c:10011]([c:10010]([c:10009]([c:10008]([c:10007]2[H:10023])[H:10024])[H:10025])[H:10026])[H:10027])[C:10001](=[O:10002])[C:10012]([H:10028])([H:10029])[H:10030])[O:10022][H:10041])[H:10040])[H:10039].[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@@:13]([C:14]([H:31])([H:32])[H:33])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].CC(=O)[C@H](c1ccccc1)[C@](C)(Cc2ccccc2)O.C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][C@:11](c1ccccc1)(C(=O)C)[C@](C)(Cc2ccccc2)O.[H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-]>>[H:10][H:20].C[C:22](=[C@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23].CC(=O)[C@+:11](c1ccccc1)[C@](C)(Cc2ccccc2)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9483

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t5\t2; 3\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21](c1ccccc1)([C:22](=O)[CH3:23])[C@](C)(Cc2ccccc2)[O-:10].O>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@@:21](=[C:22]=O)c2ccccc2.[CH3-:23].O 10=20;20,21=21,22;22,23=23
9484

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '14\tpi\t9\t2; 10\tpi\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC(=O)[C@@H]([c:21]1[cH:20]cc[cH:23][cH:22]1)[C@](C)(Cc2ccccc2)[O-:10].O>>[cH-:23]=cc=[cH:20][O:10][C@@](C)(Cc1ccccc1)[C@H]([c:21]=[cH:22])C(=O)C.O 10=20;20,21=21,22;22,23=23
9484

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)[C@@H](c1ccccc1)[C@:20](C)([CH2:21]c2ccccc2)[O-:10].O>>C[C@@:20](=[O:10])[C@H](c1ccccc1)C(=O)C.[CH2-:21]c1ccccc1.O 10=20;20,21=21
9484

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '42\tsigma\t23\t2; 18\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[CH2:23][C@@](C)([C@H](c2ccccc2)C(=O)C)[O-:10].O>>[H:20][O:10][C@@](C)([CH2-:23])[C@H](c1ccccc1)C(=O)C.c1cc[c:22][c:21]c1.O 10=20;20,21=21,22;22,23=23
9484

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '42\tsigma\t23\t2; 18\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1C[C@@](C)([C@H](c2ccccc2)C(=O)C)[O-:10].O>>[H:20][O:10][C@@](C)(C[c:22]1[cH-:23]ccc[c:21]1)[C@H](c2ccccc2)C(=O)C.O 10=20;20,21=21,22;22,23=23
9484

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '19\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C:C CC(=O)[C@@H](c1ccccc1)[C@](C)(C[c:21]2cccc[cH:20]2)[O-:10].O>>CC(=O)[C@@H](c1ccccc1)[C@@]2(C[c-:21]3cccc[cH:20]3[O:10]2)C.O 10=20;20,21=21
9484

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tpi\t19\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccc[cH:20][cH:21]2)[O-:10].O>>[cH-:21]=c1ccc[cH:20][O:10][C@](C1)(C)[C@H](c2ccccc2)C(=O)C.O 10=20;20,21=21
9484

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '20\tsigma\t39\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cccc(c1)C[C@@](C)([C@H](c2ccccc2)C(=O)C)[O-:10].O>>[H-:21].CC(=O)[C@@H](c1ccccc1)[C@@]2(Cc3ccc[c:20](c3)[O:10]2)C.O 10=20;20,21=21
9484

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '36\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](c1ccccc1)[C@@](C)([C@H](c2ccccc2)C(=O)C)[O-:10].O>>[H:20][O:10][C@@](C)([CH-:21]c1ccccc1)[C@H](c2ccccc2)C(=O)C.O 10=20;20,21=21
9484

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].[CH3:11][C:10](=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-]>>[H:20][C:10](=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-].[CH3+:11].[OH-:21] 10,11=10,20;20,21=21
9484

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('12\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1cc[cH:10][cH:11]c1)[C@](C)(Cc2ccccc2)[O-]>>[H:20][cH:10]1ccc(c[cH+:11]1)[C@H](C(=O)C)[C@](C)(Cc2ccccc2)[O-].[OH-:21] 10,11=10,20;20,21=21
9484

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('15\tsigma\t1\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@:10](C)(Cc2ccccc2)[O-:11]>>[H:20][C@@:10](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21].[O:11] 10,11=10,20;20,21=21
9484

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('23\tpi\t18\t2; 17\tsigma\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@:13](C)([CH2:12][c:11]2[cH:10]cccc2)[O-]>>[H:20][cH:10]=cc=cc=[c:11]=[CH2:12].CC(=O)[C@@H](c1ccccc1)[C@+:13](C)[O-].[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9484

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('20\tsigma\t21\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2cc[cH:11][cH:10]c2)[O-]>>[H:20][cH:10]1cc(cc[cH+:11]1)C[C@@](C)([C@H](c2ccccc2)C(=O)C)[O-].[OH-:21] 10,11=10,20;20,21=21
9484

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:10006][O:10007][H:10024].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10006\tsigma\t10007\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-:10].O>>[H:20][O:10][C@@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.O.[OH-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH:11].[H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-]>>[H:10][H:20].CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccccc2)[O-].[OH-:21].[OH+:11] 10,11=10,20;20,21=21
9486

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C@@:21](c1ccccc1)(C(=O)C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].CC(=O)[C@@-:21](c1ccccc1)[C@](C)(Cc2ccccc2)O 10=20;20,21=21
9487

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t13\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC(=O)[C@@H:20](c1ccccc1)[C@:21](C)(Cc2ccccc2)O.[OH-:10]>>C[C@-:21](Cc1ccccc1)O.CC(=O)[C@H:20](c1ccccc1)[OH:10] 10=20;20,21=21
9487

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC(=O)[C@@H]([c:20]1cccc[cH:21]1)[C@](C)(Cc2ccccc2)O.[OH-:10]>>CC(=O)[C@@H]([c:20]1([cH-:21]cccc1)[OH:10])[C@](C)(Cc2ccccc2)O 10=20;20,21=21
9487

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t9\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)[C@H](C(=O)C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].CC(=O)[C@@H]([c]1[cH-:23][cH:22][c:21]cc1)[C@](C)(Cc2ccccc2)O 10=20;20,21=21,22;22,23=23
9487

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tpi\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC(=O)[C@@H](c1ccccc1)[C@](C)(Cc2ccc[cH:20][cH:21]2)O.[OH-:10]>>[cH-:21]=c(c=cc=[cH:20][OH:10])C[C@@](C)([C@H](c1ccccc1)C(=O)C)O 10=20;20,21=21
9487

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][C@@:21]([c:10]1cccc[cH:11]1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-]>>[H:20][c:10]1(cccc[cH+:11]1)[C@:21](=[C:22](C)[O-:23])[C@](C)(Cc2ccccc2)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9487

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccc[cH:11][cH:10]1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-]>>[H:20][cH:10]=c(c=cc=[cH+:11])[C@:21](=[C:22](C)[O-:23])[C@](C)(Cc1ccccc1)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9487

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1cc[cH:10][cH:11]c1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-]>>[H:20][cH:10]1ccc(c[cH+:11]1)[C@:21](=[C:22](C)[O-:23])[C@](C)(Cc2ccccc2)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9487

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tpi\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccc[cH:11][cH:10]2)O.[OH-]>>[H:20][cH:10]=c(c=cc=[cH+:11])C[C@@](C)([C@@:21](=[C:22](C)[O-:23])c1ccccc1)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9487

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('21\tpi\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@](C)(C[c:11]2[cH:10]cccc2)O.[OH-]>>[H:20][cH:10]=cc=cc=[c+:11]C[C@@](C)([C@@:21](=[C:22](C)[O-:23])c1ccccc1)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9487

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t5\t2; 3\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](c1ccccc1)([C:22](=O)[CH3:23])[C@@](C)(Cc2ccccc2)[O-:10].O>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@:21](=[C:22]=O)c2ccccc2.[CH3-:23].O 10=20;20,21=21,22;22,23=23
9490

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '3\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C:20](=O)[C@H:21](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10].O>>C[C:20](=O)[O:10][C@](C)(Cc1ccccc1)[C@H-:21]c2ccccc2.O 10=20;20,21=21
9490

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tpi\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > π^*_O=C C[C:21](=[O:20])[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10].O>>C[C-:21]1[C@@H]([C@@]([O:10][O:20]1)(C)Cc2ccccc2)c3ccccc3.O 10=20;20,21=21
9490

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C:C CC(=O)[C@H]([c:21]1cccc[cH:20]1)[C@@](C)(Cc2ccccc2)[O-:10].O>>CC(=O)[C@@H]1[c-:21]2cccc[cH:20]2[O:10][C@]1(C)Cc3ccccc3.O 10=20;20,21=21
9490

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '29\tsigma\t11\t2; 10\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][c:21]1cccc([c:22]1[H:23])[C@@H](C(=O)C)[C@@](C)(Cc2ccccc2)[O-:10].O>>[H-:23].[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccc[c:21][c:22]2)C(=O)C.O 10=20;20,21=21,22;22,23=23
9490

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)[C@H](c1ccccc1)[C@@:20](C)([CH2:21]c2ccccc2)[O-:10].O>>C[C@:20](=[O:10])[C@@H](c1ccccc1)C(=O)C.[CH2-:21]c1ccccc1.O 10=20;20,21=21
9490

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t5\t2; 15\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](c1ccccc1)(C(=O)C)[C@@:22](C)([CH2:23]c2ccccc2)[O-:10].O>>[H:20][O:10][C@@:22](=[C@@:21](c1ccccc1)C(=O)C)C.[CH2-:23]c1ccccc1.O 10=20;20,21=21,22;22,23=23
9490

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '18\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C CC(=O)[C@H](c1ccccc1)[C@@](C)([CH2:21][c:20]2ccccc2)[O-:10].O>>CC(=O)[C@H](c1ccccc1)[C@@](C)([CH2-:21])[O:10][c:20]2ccccc2.O 10=20;20,21=21
9490

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tpi\t22\t2; 23\tpi\t18\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C CC(=O)[C@H](c1ccccc1)[C@@](C)(C[c:23]2[cH:22][cH:21][cH:20]cc2)[O-:10].O>>[cH:21]=[cH:22].CC(=O)[C@H](c1ccccc1)[C@]2(C[c-:23]cc[cH:20][O:10]2)C.O 10=20;20,21=21,22;22,23=23
9490

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tpi\t4\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][OH:21].C[C:10](=[O:11])[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-]>>[H:20][C:10](C)([C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-])[O+:11].[OH-:21] 10,11=10,20;20,21=21
9490

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tpi\t9\t2; 5\tsigma\t15\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][OH:21].CC(=O)[C@H:12]([c:11]1[cH:10]cccc1)[C@@:13](C)(Cc2ccccc2)[O-]>>[H:20][cH:10]=cc=cc=[c:11]=[C@H:12]C(=O)C.C[C@@+:13](Cc1ccccc1)[O-].[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9490

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@:15]([C:16]([H:33])([H:34])[H:35])([C@@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('15\tsigma\t1\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH:21].CC(=O)[C@H](c1ccccc1)[C@@:10](C)(Cc2ccccc2)[O-:11]>>[H:20][C@:10](C)(Cc1ccccc1)[C@@H](c2ccccc2)C(=O)C.[OH-:21].[O:11] 10,11=10,20;20,21=21
9490

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C:21](=O)[C@H:20](c1ccccc1)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>C[C-:21]=O.C[C@@](Cc1ccccc1)([C@H:20](c2ccccc2)[OH:10])O 10=20;20,21=21
9493

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '26\tsigma\t10\t2; 9\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)[C@@H](C(=O)C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].CC(=O)[C@H](c1c[cH-:23][cH:22][c:21]c1)[C@@](C)(Cc2ccccc2)O 10=20;20,21=21,22;22,23=23
9493

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][C:20](=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[CH3-:21].C[C@@](Cc1ccccc1)([C@@H](c2ccccc2)[C:20](=O)[OH:10])O 10=20;20,21=21
9493

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t28\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H-:21].C[C@@](Cc1ccccc1)([C@@H](c2ccccc2)C(=O)[CH2:20][OH:10])O 10=20;20,21=21
9493

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 13\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](c1ccccc1)(C(=O)C)[C@@:22](C)([CH2:23]c2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C@:22](=[C@@:21](c1ccccc1)C(=O)C)O.[CH2-:23]c1ccccc1 10=20;20,21=21,22;22,23=23
9493

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CC(=O)[C@H](c1ccccc1)[C@@](C)([CH2:21][c:20]2ccccc2)O.[OH-:10]>>CC(=O)[C@H](c1ccccc1)[C@@](C)([CH2-:21])O.c1cc[c:20](cc1)[OH:10] 10=20;20,21=21
9493

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '36\tsigma\t17\t2; 18\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1C[C@](C)([C@@H](c2ccccc2)C(=O)C)O.[OH-:10]>>[H:20][OH:10].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2c[cH][cH-:23][cH:22][c:21]2)O 10=20;20,21=21,22;22,23=23
9493

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '23\tsigma\t7\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][c:21]1ccccc1[C@@H](C(=O)C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].CC(=O)[C@H](c1cccc[c-:21]1)[C@@](C)(Cc2ccccc2)O 10=20;20,21=21
9493

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '37\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][c:21]1cccc(c1)C[C@](C)([C@@H](c2ccccc2)C(=O)C)O.[OH-:10]>>[H:20][OH:10].CC(=O)[C@H](c1ccccc1)[C@@](C)(Cc2ccc[c-:21]c2)O 10=20;20,21=21
9493

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tpi\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](c1c[cH:10][cH:11]cc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-]>>[H:20][cH:10]=cc(=cc=[cH+:11])[C@@:21](=[C:22](C)[O-:23])[C@@](C)(Cc1ccccc1)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9493

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C:21](=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10].O>>C[C@@](Cc1ccccc1)([C@@H]([C-:21]=O)c2ccccc2)[O:10][CH3:20].O 10=20;20,21=21
9496

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '8\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21](c1ccccc1)(C(=O)C)[C@@](C)(Cc2ccccc2)[O-:10].O>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@-:21](c2ccccc2)C(=O)C.O 10=20;20,21=21
9496

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C:C CC(=O)[C@@H]([c:20]1cccc[cH:21]1)[C@@](C)(Cc2ccccc2)[O-:10].O>>CC(=O)[C@H]1[c:20]2([cH-:21]cccc2)[O:10][C@]1(C)Cc3ccccc3.O 10=20;20,21=21
9496

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '42\tsigma\t23\t2; 22\tpi\t21\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1C[C@](C)([C@H](c2ccccc2)C(=O)C)[O-:10].O>>[H:20][O:10][C@](C)(Cc(=cc=[cH-:23])[c:21]=[cH:22])[C@H](c1ccccc1)C(=O)C.O 10=20;20,21=21,22;22,23=23
9496

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '29\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1cccc(c1)[C@H](C(=O)C)[C@@](C)(Cc2ccccc2)[O-:10].O>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccc[c-:21]c2)C(=O)C.O 10=20;20,21=21
9496

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '36\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](c1ccccc1)[C@](C)([C@H](c2ccccc2)C(=O)C)[O-:10].O>>[H:20][O:10][C@](C)([CH-:21]c1ccccc1)[C@H](c2ccccc2)C(=O)C.O 10=20;20,21=21
9496

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tpi\t9\t2; 5\tsigma\t8\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_H-O [H:13][C@@:12]([c:11]1[cH:10]cccc1)(C(=O)C)[C@@](C)(Cc2ccccc2)[O-].[H:20][OH:21]>>[H+:13].[H:20][cH:10]=cc=cc=[c:11]=[C@:12](C(=O)C)[C@@](C)(Cc1ccccc1)[O-].[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9496

---

[H:40][c:21]1[c:22]([c:23]([c:18]([c:19]([c:20]1[H:39])[H:38])[C:17]([H:36])([H:37])[C@:15]([C:16]([H:33])([H:34])[H:35])([C@:5]([H:8])([c:9]2[c:14]([c:13]([c:12]([c:11]([c:10]2[H:28])[H:29])[H:30])[H:31])[H:32])[C:3](=[O:4])[C:2]([H:25])([H:26])[H:27])[O-:1])[H:42])[H:41].[H:6][O:7][H:24]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-:10]>>[H:20][O:10][C@](C)(Cc1ccccc1)[C@H](c2ccccc2)C(=O)C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@@:11](c1ccccc1)(C(=O)C)[C@@](C)(Cc2ccccc2)[O-].[H:20][OH:21]>>[H:10][H:20].CC(=O)[C@@+:11](c1ccccc1)[C@@](C)(Cc2ccccc2)[O-].[OH-:21] 10,11=10,20;20,21=21
9496

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t6\t2; 3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-C C[C:23](=O)[C@@H:22]([c:21]1[cH:20]cccc1)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>C[C-:23]=O.C[C@@](Cc1ccccc1)([C@@H:22]=[c:21]=cc=cc=[cH:20][OH:10])O 10=20;20,21=21,22;22,23=23
9499

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tpi\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC(=O)[C@@H](c1c[cH:20][cH:21]cc1)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[cH-:21]=cc=c(c=[cH:20][OH:10])[C@H](C(=O)C)[C@@](C)(Cc1ccccc1)O 10=20;20,21=21
9499

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t28\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H-:21].C[C@@](Cc1ccccc1)([C@H](c2ccccc2)C(=O)[CH2:20][OH:10])O 10=20;20,21=21
9499

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 13\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21](c1ccccc1)(C(=O)C)[C@@:22](C)([CH2:23]c2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C@:22](=[C@:21](c1ccccc1)C(=O)C)O.[CH2-:23]c1ccccc1 10=20;20,21=21,22;22,23=23
9499

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 13\tsigma\t22\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-O [H:20][C@@:21](c1ccccc1)(C(=O)C)[C@@:22](C)(Cc2ccccc2)[OH:23].[OH-:10]>>[H:20][OH:10].C[C@@:22](=[C@:21](c1ccccc1)C(=O)C)Cc2ccccc2.[OH-:23] 10=20;20,21=21,22;22,23=23
9499

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tpi\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccc[cH:20][cH:21]2)O.[OH-:10]>>[cH-:21]=c(c=cc=[cH:20][OH:10])C[C@](C)([C@H](c1ccccc1)C(=O)C)O 10=20;20,21=21
9499

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2cc[cH:20][cH:21]c2)O.[OH-:10]>>CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2c[cH-:21][cH:20](cc2)[OH:10])O 10=20;20,21=21
9499

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tpi\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC(=O)[C@@H](c1ccccc1)[C@@](C)(C[c:21]2[cH:20]cccc2)O.[OH-:10]>>CC(=O)[C@@H](c1ccccc1)[C@@](C)(C[c-:21]=cc=cc=[cH:20][OH:10])O 10=20;20,21=21
9499

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '37\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][c:21]1cccc(c1)C[C@](C)([C@H](c2ccccc2)C(=O)C)O.[OH-:10]>>[H:20][OH:10].CC(=O)[C@@H](c1ccccc1)[C@@](C)(Cc2ccc[c-:21]c2)O 10=20;20,21=21
9499

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('15\tsigma\t16\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)([CH2:10][c:11]2ccccc2)O.[OH-]>>[H:20][CH2:10][C@](C)([C@@:21](=[C:22](C)[O-:23])c1ccccc1)O.c1cc[c+:11]cc1.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9499

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('17\tpi\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccc[cH:11][cH:10]2)O.[OH-]>>[H:20][cH:10]=c(c=cc=[cH+:11])C[C@](C)([C@@:21](=[C:22](C)[O-:23])c1ccccc1)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9499

---

[H:38][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:37])[H:36])[C:15]([H:34])([H:35])[C@:13]([C:14]([H:31])([H:32])[H:33])([C@:3]([H:4])([c:6]2[c:11]([c:10]([c:9]([c:8]([c:7]2[H:23])[H:24])[H:25])[H:26])[H:27])[C:1](=[O:2])[C:12]([H:28])([H:29])[H:30])[O:22][H:41])[H:40])[H:39].[H:42][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('21\tpi\t16\t2; 17\tpi\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(Cc2ccccc2)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[C@@:21](c1ccccc1)[C@@](C)(Cc2ccccc2)O)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > π_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](c1ccccc1)([C:22](=[O:23])C)[C@@](C)(C[c:11]2[cH:10]cc[cH:13][cH:12]2)O.[OH-]>>[H:20][cH:10]=cc=[cH+:13].[cH:12]=[c:11]C[C@](C)([C@@:21](=[C:22](C)[O-:23])c1ccccc1)O.[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9499

---

[H:6][C:3]([H:7])([H:8])[C:1](=[O:2])[Cl:4].[H:9][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t6\t2')
n_O > π^*_C=O C[C:20](=[O:21])Cl.[OH-:10]>>C[C:20]([OH:10])([O-:21])Cl 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])Cl.[OH-:10]>>[H-:23].[CH2:22]=[C:21]([O:20][OH:10])Cl 10=20;20,21=21,22;22,23=23
9502

---

[H:6][C:3]([H:7])([H:8])[C:1](=[O:2])[Cl:4].[H:9][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t6\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C:20](=[O:21])Cl.[OH-:10]>>C[C:20]([OH:10])([O-:21])Cl 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10][C:20](=[O:21])Cl.[OH-]>>[H+:11].[CH2:10]=[C:20]([O-:21])Cl.[OH-] 10,11=10,20;20,21=21
9502

---

[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4].[H:10][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)O.[OH-:10]>>[H:20][OH:10].[CH2-:21]C(=O)O 10=20;20,21=21
9508

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:12])([H:13])[H:14].[H:15][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])C.[OH-:10]>>CC(=O)O[C:20](C)([OH:10])[O-:21] 10=20;20,21=21
σ_O-C > π^*_C=O C[C:11](=O)[O:10][C:20](=[O:21])C.[OH-]>>C[C+:11]=O.C[C:20](=[O:10])[O-:21].[OH-] 10,11=10,20;20,21=21
9514

---

[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4].[H:10][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]C(=O)C.[OH-:10]>>[H-:21].CC(=O)[O:20][OH:10] 10=20;20,21=21
9520

---

[H:9][C:4]([H:10])([H:11])[C:5](=[O:6])[O:3][C@:1]([C:7]([H:12])([H:13])[H:14])([O-:2])[O:8][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)(O)[O-:10]>>C[C@:20](=[O:10])O.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CC(=O)O[C@@:20](C)([OH:21])[O-:10]>>CC(=O)O[C@:20](=[O:10])C.[OH-:21] 10=20;20,21=21
9523

---

[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4].[H:10][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('2\tpi\t1\t2; 6\tsigma\t7\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)[O-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH2:12][C:11](=[O:10])[O:21][H:20].[OH-]>>[H+:13].[H:20][O:10][C:11](=[CH2:12])[O-:21].[OH-] 10,11=10,20;12,13=11,12;20,21=21
9526

---

[H:7][C:3]([H:8])([H:9])[C:1](=[O:2])[O:4][C:6]([H:10])([H:11])[H:12].[H:13][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t7\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC.[OH-:10]>>C[C:20]([OH:10])([O-:21])OC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=O)OC.[OH-:10]>>[H-:21].COC(=O)[CH2:20][OH:10] 10=20;20,21=21
9529

---

[H:7][C:3]([H:8])([H:9])[C:1](=[O:2])[O:4][C:6]([H:10])([H:11])[H:12].[H:13][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t6\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC.[OH-:10]>>C[C:20]([OH:10])([O-:21])OC 10=20;20,21=21
n_O > σ^*_O-C CC(=O)[O:20][CH3:21].[OH-:10]>>[CH3-:21].CC(=O)[O:20][OH:10] 10=20;20,21=21
9529

---

[H:10007][C:10003]([H:10008])([H:10009])[C:10001](=[O:10002])[O:10004][C:10006]([H:10010])([H:10011])[H:10012].[H:7][C:3]([H:8])([H:9])[C:1](=[O:2])[O:4][C:6]([H:10])([H:11])[H:12].[H:13][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)OC.C[C:20](=[O:21])OC.[OH-:10]>>CC(=O)OC.C[C:20]([OH:10])([O-:21])OC 10=20;20,21=21
π_O=C > π^*_C=O C[C:11](=[O:10])OC.C[C:20](=[O:21])OC.[OH-]>>C[C+:11](OC)[O:10][C:20](C)([O-:21])OC.[OH-] 10,11=10,20;20,21=21
9531

---

[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4].[H:10][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)O.[OH-:10]>>[H:20][OH:10].[CH2-:21]C(=O)O 10=20;20,21=21
9537

---

[H:10007][C:10006]([H:10008])([H:10009])[C:10001](=[O:10002])[O:10003][H:10004].[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4].[H:10][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10002\tpi\t10001\t2; 10003\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C.CC(=O)O.[OH-:10]>>[H:20][OH:10].CC(=O)O.CC(=O)[O-:21] 10=20;20,21=21
n_O > π_O=C > σ^*_H-O [H:20][O:21]C(=O)C.C[C:11](=[O:10])[OH:12].[OH-]>>[H:20][O:10][C:11](=[OH+:12])C.CC(=O)[O-:21].[OH-] 10,11=10,20;12=11;20,21=21
9539

---

[H:8][C:5]([H:9])([H:10])[C@@:1]([O-:2])([O:3][H:4])[O:6][C:7]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_C-O C[C@:20]([OH:21])([O-:10])OC>>C[C@@:20](=[O:10])OC.[OH-:21] 10=20;20,21=21
n_O > σ^*_O-C C[C@:21](O)([O-:10])[O:20]C>>C[C@-:21](O)[O:10][O:20]C 10=20;20,21=21
9540

---

[H:10008][C:10005]([H:10009])([H:10010])[C@@:10001]([O-:10002])([O:10003][H:10004])[O:10006][C:10007]([H:10011])([H:10012])[H:10013].[H:8][C:5]([H:9])([H:10])[C@@:1]([O-:2])([O:3][H:4])[O:6][C:7]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@](O)([O-])OC.C[C@:20]([OH:21])([O-:10])OC>>C[C@@:20](=[O:10])OC.C[C@](O)([O-])OC.[OH-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C[C@:10](O)([O-])[O:11]C.C[C@:20]([OH:21])([O-])OC>>C[C@:10]([C@:20](C)([O-])OC)(O)[O-].C[O+:11].[OH-:21] 10,11=10,20;20,21=21
9542

---

[H:8][C:6]([H:9])([H:10])[C@@:1]([O-:2])([O:5][H:4])[O:3][C:7]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@:20](O)([O-:10])[O:21]C>>C[C@:20](=[O:10])O.C[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10][O:21][C@@:20](C)(O)[O-]>>[H+:11].C[C@@:20]([CH2:10][O-:21])(O)[O-] 10,11=10,20;20,21=21
9543

---

[H:10008][C:10006]([H:10009])([H:10010])[C@@:10001]([O-:10002])([O:10005][H:10004])[O:10003][C:10007]([H:10011])([H:10012])[H:10013].[H:8][C:6]([H:9])([H:10])[C@@:1]([O-:2])([O:5][H:4])[O:3][C:7]([H:11])([H:12])[H:13]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@](O)([O-])OC.C[C@:20](O)([O-:10])[O:21]C>>C[C@:20](=[O:10])O.C[C@](O)([O-])OC.C[O-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C[C@:10](O)([O-:11])OC.C[C@:20](O)([O-])[O:21]C>>C[C@@:20]([C@:10](C)(O)OC)(O)[O-].C[O-:21].[O:11] 10,11=10,20;20,21=21
9544

---

[H:4][C:3]([H:8])([H:9])[C:1](=[O:2])[N:6]([H:10])[C:7]([H:11])([H:12])[H:13].[H:14][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])NC.[OH-:10]>>[H:20][OH:10].CN[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[NH:11][CH3:10].[OH-]>>[H:20][CH3:10].[CH2:21]=[C:22]([NH+:11])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9545

---

[H:12]/[C:6](=[C:7](/[H:11])\[C:3]([H:4])([H:9])[H:10])/[C:1](=[O:2])[C:8]([H:13])([H:14])[H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 7\tpi\t6\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=C > π^*_C=O [H:20][CH2:21]/[CH:22]=[CH:23]/[C:24](=[O:25])C.[OH-:10]>>[H:20][OH:10].C[C:24](=[CH:23][CH:22]=[CH2:21])[O-:25] 10=20;20,21=21,22;22,23=23,24;24,25=25
n_O > σ^*_C-C C/C=[CH:21]/[C:20](=O)C.[OH-:10]>>[H]/[C-:21]=C/C.C[C:20](=O)[OH:10] 10=20;20,21=21
9551

---

[H:12]/[C:6](=[C:7](/[H:11])\[C:3]([H:4])([H:9])[H:10])/[C:1](=[O:2])[C:8]([H:13])([H:14])[H:15].[H:16][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 7\tpi\t6\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t6\t2; 1\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=C > π^*_C=O [H:20][CH2:21]/[CH:22]=[CH:23]/[C:24](=[O:25])C.[OH-:10]>>[H:20][OH:10].C[C:24](=[CH:23][CH:22]=[CH2:21])[O-:25] 10=20;20,21=21,22;22,23=23,24;24,25=25
n_O > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=C\C)/[C:22](=O)[CH3:23].[OH-:10]>>[H:20][OH:10].[CH3-:23].CC=[C:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
9551

---

[H:26][C:12](=[C:11]([H:25])/[C:7](=[C:8](\[C:10]([H:21])([H:22])[H:23])/[O-:9])/[H:24])[H:27].[H:17]/[C:5](=[C:4](/[H:16])\[C:3]([H:13])([H:14])[H:15])/[C:1](=[O:2])[C:6]([H:18])([H:19])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > π_C=C > π^*_C=O C/C=C/[C:20](=[O:21])C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>C/C=C/[C:20](C)([CH:10](C=C)[C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH3:20]/[CH:21]=C/C(=O)C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>[H]/[C-:21]=C/C(=O)C.[CH3:20][CH:10](C=C)[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21
9554

---

[H:26][C:12](=[C:11]([H:25])/[C:7](=[C:8](\[C:10]([H:21])([H:22])[H:23])/[O-:9])/[H:24])[H:27].[H:17]/[C:5](=[C:4](/[H:16])\[C:3]([H:13])([H:14])[H:15])/[C:1](=[O:2])[C:6]([H:18])([H:19])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tpi\t4\t2; 3\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C/C=C/[C:20](=[O:21])C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>C/C=C/[C:20](C)([CH:10](C=C)[C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π_C=C > π^*_C=O [H:13][CH2:12]/[CH:11]=[CH:10]/[C:20](=[O:21])C.C/C(=C\C=C)/[O-]>>[H+:13].C/C(=C\C=C)/[O-].C[C:20](=[CH:10][CH:11]=[CH2:12])[O-:21] 10,11=10,20;12,13=11,12;20,21=21
9554

---

[H:26][C:12](=[C:11]([H:25])/[C:7](=[C:8](\[C:10]([H:21])([H:22])[H:23])/[O-:9])/[H:24])[H:27].[H:17]/[C:5](=[C:4](/[H:16])\[C:3]([H:13])([H:14])[H:15])/[C:1](=[O:2])[C:6]([H:18])([H:19])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t16\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C/C=C/[C:20](=[O:21])C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>C/C=C/[C:20](C)([CH:10](C=C)[C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > π^*_C=O [H:11]/[C:10](=C\[C:20](=[O:21])C)/C.C/C(=C\C=C)/[O-]>>[H+:11].C[C:10]1=C[C:20]1(C)[O-:21].C/C(=C\C=C)/[O-] 10,11=10,20;20,21=21
9554

---

[H:26][C:12](=[C:11]([H:25])/[C:7](=[C:8](\[C:10]([H:21])([H:22])[H:23])/[O-:9])/[H:24])[H:27].[H:17]/[C:5](=[C:4](/[H:16])\[C:3]([H:13])([H:14])[H:15])/[C:1](=[O:2])[C:6]([H:18])([H:19])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('13\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C/C=C/[C:20](=[O:21])C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>C/C=C/[C:20](C)([CH:10](C=C)[C:11](=[O:12])C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11]/C=C/[C:20](=[O:21])C.C/C(=C\C=C)/[O-]>>[H:10][C:20](C)(/C=C/[CH2+:11])[O-:21].C/C(=C\C=C)/[O-] 10,11=10,20;20,21=21
9554

---

[H:10026][C:10012](=[C:10011]([H:10025])/[C:10007](=[C:10008](\[C:10010]([H:10021])([H:10022])[H:10023])/[O-:10009])/[H:10024])[H:10027].[H:26][C:12](=[C:11]([H:25])/[C:7](=[C:8](\[C:10]([H:21])([H:22])[H:23])/[O-:9])/[H:24])[H:27].[H:17]/[C:5](=[C:4](/[H:16])\[C:3]([H:13])([H:14])[H:15])/[C:1](=[O:2])[C:6]([H:18])([H:19])[H:20]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10025\tsigma\t10011\t2; 10007\tsigma\t10024\t2')
n_O > π_C=C > π^*_C=O C/C=C/[C:20](=[O:21])C.C/C(=C\C=C)/[O-].C/[C:11](=[CH:10]\C=C)/[O-:12]>>C/C=C/[C:20](C)([CH:10](C=C)[C:11](=[O:12])C)[O-:21].C/C(=C\C=C)/[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][C:21](=C)/[C:22](=C(\C)/[O-])/[H:23].C/C=C/C(=O)C.C/[C:11](=[CH:10]\C=C)/[O-:12]>>[H-:23].[H:20][CH:10](C=C)[C:11](=[O:12])C.C/C=C/C(=O)C.CC(=[C:22]=[C:21]=C)[O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
9555

---

[H:26][C:12](=[C:11]([H:25])[C@:9]([H:10])([C:13](=[O:14])[C:15]([H:28])([H:29])[H:30])[C@:5](/[C:4](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[H:21])([C:8]([H:22])([H:23])[H:24])[O-:1])[H:27].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '21\tsigma\t4\t2; 5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/[C@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=C\C)/[C@:22]([CH3:23])([C@H](C=C)C(=O)C)[O-:10].O>>[H:20][O:10][C@@:22](=[C:21]=CC)[C@H](C=C)C(=O)C.[CH3-:23].O 10=20;20,21=21,22;22,23=23
9557

---

[H:26][C:12](=[C:11]([H:25])[C@:9]([H:10])([C:13](=[O:14])[C:15]([H:28])([H:29])[H:30])[C@:5](/[C:4](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[H:21])([C:8]([H:22])([H:23])[H:24])[O-:1])[H:27].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/[C@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-C C/C=C/[C@](C)([C@H](C=C)[C:21](=O)[CH3:20])[O-:10].O>>C/C=C/[C@](C)([C@H](C=C)[C-:21]=O)[O:10][CH3:20].O 10=20;20,21=21
9557

---

[H:26][C:12](=[C:11]([H:25])[C@:9]([H:10])([C:13](=[O:14])[C:15]([H:28])([H:29])[H:30])[C@:5](/[C:4](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[H:21])([C:8]([H:22])([H:23])[H:24])[O-:1])[H:27].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/[C@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH:21].C/C=C/[C@](C)([C@H](C=C)C(=[O:10])C)[O-]>>[H:20][O+:10]=C(C)[C@@H](C=C)[C@@](C)(/C=C/C)[O-].[OH-:21] 10=20;20,21=21
9557

---

[H:26][C:12](=[C:11]([H:25])[C@:9]([H:10])([C:13](=[O:14])[C:15]([H:28])([H:29])[H:30])[C@:5](/[C:4](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[H:21])([C:8]([H:22])([H:23])[H:24])[O-:1])[H:27].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tpi\t13\t2; 15\tsigma\t28\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/[C@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH-:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH2:12][C:11](=[O:10])[C@@H](C=C)[C@@](C)(/C=C/C)[O-].[H:20][OH:21]>>[H+:13].[H:20][O:10][C:11](=[CH2:12])[C@@H](C=C)[C@@](C)(/C=C/C)[O-].[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9557

---

[H:16][C:7](=[C:6]([H:15])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C/C=C/[C@](C)([C@H:21]([CH:20]=C)C(=O)C)O.[OH-:10]>>C/C=C/[C@](C)([C@H-:21]C(=O)C)O.C=[CH:20][OH:10] 10=20;20,21=21
9560

---

[H:16][C:7](=[C:6]([H:15])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C(=O)[C@@H](C=C)[C@@](C)(/C=C/C)O.[OH-:10]>>[H-:21].C/C=C/[C@](C)([C@H](C=C)C(=O)[CH2:20][OH:10])O 10=20;20,21=21
9560

---

[H:16][C:7](=[C:6]([H:15])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tpi\t11\t2; 9\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > π^*_C=C > σ^*_C-C C/[CH:20]=[CH:21]/[C@:22](C)([C@H:23](C=C)C(=O)C)O.[OH-:10]>>C[CH:20]([CH:21]=[C@:22](C)O)[OH:10].CC(=O)[C@H-:23]C=C 10=20;20,21=21,22;22,23=23
9560

---

[H:16][C:7](=[C:6]([H:15])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tpi\t11\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > π^*_C=C > σ^*_C-C C/[CH:20]=[CH:21]/[C@:22]([CH3:23])([C@H](C=C)C(=O)C)O.[OH-:10]>>[CH3-:23].C[CH:20]([CH:21]=[C@@:22]([C@H](C=C)C(=O)C)O)[OH:10] 10=20;20,21=21,22;22,23=23
9560

---

[H:16][C:7](=[C:6]([H:15])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C/C=[CH:21]/[C@:20](C)([C@H](C=C)C(=O)C)O.[OH-:10]>>[H]/[C-:21]=C/C.CC(=O)[C@@H](C=C)[C@@:20](C)(O)[OH:10] 10=20;20,21=21
9560

---

[H:16][C:7](=[C:6]([H:15])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t21\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20][C@@](/C=C/C)([C@H](C=C)C(=O)C)O.[OH-:10]>>[H-:21].C/C=C/[C@]([CH2:20][OH:10])([C@H](C=C)C(=O)C)O 10=20;20,21=21
9560

---

[H:16][C:7](=[C:6]([H:15])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('25\tsigma\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10]/[C:11](=C\[C@](C)([C@:21]([H:20])(C=C)[C:22](=[O:23])C)O)/C.[OH-]>>[H:20][H:10].C/[C+:11]=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9560

---

[H:10016][C:10007](=[C:10006]([H:10015])[C@:10003]([H:10004])([C:10001](=[O:10002])[C:10008]([H:10018])([H:10019])[H:10020])[C@:10009](/[C:10011](=[C:10012](\[H:10025])/[C:10013]([H:10026])([H:10027])[H:10028])/[H:10024])([C:10010]([H:10021])([H:10022])[H:10023])[O:10014][H:10029])[H:10017].[H:16][C:7](=[C:6]([H:15])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.C/C=C/[C@](C)([C@H](C=C)C(=O)C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@](C)([C@H](C=C)C(=O)C)O.C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
σ_C-C > π_O=C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.C/C=C/[C@](C)([C@H:12]([CH:13]=C)[C:11](=[O:10])C)O.[OH-]>>[H:20][O:10][C:11](=[C@@H:12][C@@](C)(/C=C/C)O)C.C/C=C/[C@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.C=[CH+:13].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9562

---

[H:26][C:12](=[C:11]([H:25])[C@:9]([H:10])([C:13](=[O:14])[C:15]([H:28])([H:29])[H:30])[C@@:5](/[C:4](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[H:21])([C:8]([H:22])([H:23])[H:24])[O-:1])[H:27].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tpi\t3\t2; 2\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-H [H:23][CH2:22]/[CH:21]=[CH:20]/[C@@](C)([C@H](C=C)C(=O)C)[O-:10].O>>[H-:23].CC(=O)[C@@H](C=C)[C@@]1([CH:20]([O:10]1)[CH:21]=[CH2:22])C.O 10=20;20,21=21,22;22,23=23
9563

---

[H:26][C:12](=[C:11]([H:25])[C@:9]([H:10])([C:13](=[O:14])[C:15]([H:28])([H:29])[H:30])[C@@:5](/[C:4](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[H:21])([C:8]([H:22])([H:23])[H:24])[O-:1])[H:27].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tpi\t11\t2; 9\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-C C/C=C/[C@@](C)([C@H:22]([CH:21]=[CH2:20])[C:23](=O)C)[O-:10].O>>C/C=C/[C@]1([C@H:22]=[CH:21][CH2:20][O:10]1)C.C[C-:23]=O.O 10=20;20,21=21,22;22,23=23
9563

---

[H:26][C:12](=[C:11]([H:25])[C@:9]([H:10])([C:13](=[O:14])[C:15]([H:28])([H:29])[H:30])[C@@:5](/[C:4](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[H:21])([C:8]([H:22])([H:23])[H:24])[O-:1])[H:27].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('14\tpi\t13\t2; 9\tsigma\t5\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH:21].C/C=C/[C@@:13](C)([C@H:12](C=C)[C:11](=[O:10])C)[O-]>>[H:20][O:10][C:11](=[C@H:12]C=C)C.C/C=C/[C@@+:13](C)[O-].[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9563

---

[H:26][C:12](=[C:11]([H:25])[C@:9]([H:10])([C:13](=[O:14])[C:15]([H:28])([H:29])[H:30])[C@@:5](/[C:4](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[H:21])([C:8]([H:22])([H:23])[H:24])[O-:1])[H:27].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('10\tsigma\t9\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@@:11](C=C)(C(=O)C)[C@](C)(/C=C/C)[O-].[H:20][OH:21]>>[H:10][H:20].C/C=C/[C@@](C)([C@+:11](C=C)C(=O)C)[O-].[OH-:21] 10,11=10,20;20,21=21
9563

---

[H:16][C:7](=[C:6]([H:15])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C/C=C/[C@@](C)([C@H:20](C=C)[C:21](=O)C)O.[OH-:10]>>C/C=C/[C@@](C)([C@@H:20](C=C)[OH:10])O.C[C-:21]=O 10=20;20,21=21
9566

---

[H:16][C:7](=[C:6]([H:15])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C/C=C/[C@@](C)([C@H:21](C=C)[C:20](=O)C)O.[OH-:10]>>C/C=C/[C@@](C)([C@H-:21]C=C)O.C[C:20](=O)[OH:10] 10=20;20,21=21
9566

---

[H:16][C:7](=[C:6]([H:15])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t8\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](=O)[C@@H:23](C=C)[C@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@@](C)([C@H-:23]C=C)O.[CH2:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
9566

---

[H:16][C:7](=[C:6]([H:15])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '29\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O [H:20][O:21][C@@](C)(/C=C/C)[C@H](C=C)C(=O)C.[OH-:10]>>[H:20][OH:10].C/C=C/[C@@](C)([C@H](C=C)C(=O)C)[O-:21] 10=20;20,21=21
9566

---

[H:16][C:7](=[C:6]([H:15])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@:10]([CH3:11])(/C=C/C)O.[OH-]>>[H:20][C@@:10](/C=C/C)([C@@:21](=[C:22](C)[O-:23])C=C)O.[CH3+:11].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9566

---

[H:16][C:7](=[C:6]([H:15])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11]=C[C@:21]([H:20])([C:22](=[O:23])C)[C@](C)(/C=C/C)O.[OH-]>>[H:10][H:20].C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=[CH+:11])O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9566

---

[H:10016][C:10007](=[C:10006]([H:10015])[C@:10003]([H:10004])([C:10001](=[O:10002])[C:10008]([H:10018])([H:10019])[H:10020])[C@@:10009](/[C:10011](=[C:10012](\[H:10025])/[C:10013]([H:10026])([H:10027])[H:10028])/[H:10024])([C:10010]([H:10021])([H:10022])[H:10023])[O:10014][H:10029])[H:10017].[H:16][C:7](=[C:6]([H:15])[C@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.C/C=C/[C@@](C)([C@H](C=C)C(=O)C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@@](C)([C@H](C=C)C(=O)C)O.C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.C/C=C/[C@@](C)([C@H:10]([CH:11]=C)C(=O)C)O.[OH-]>>[H][C@:10]([H:20])(C(=O)C)[C@](C)(/C=C/C)O.C/C=C/[C@@](C)([C@@:21](=[C:22](C)[O-:23])C=C)O.C=[CH+:11].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9568

---

[H:26][C:12](=[C:11]([H:25])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:28])([H:29])[H:30])[C@:5](/[C:4](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[H:21])([C:8]([H:22])([H:23])[H:24])[O-:1])[H:27].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '4\tpi\t3\t2; 2\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/[C@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-H [H:23][CH2:22]/[CH:21]=[CH:20]/[C@](C)([C@@H](C=C)C(=O)C)[O-:10].O>>[H-:23].CC(=O)[C@H](C=C)[C@]1([CH:20]([O:10]1)[CH:21]=[CH2:22])C.O 10=20;20,21=21,22;22,23=23
9569

---

[H:26][C:12](=[C:11]([H:25])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:28])([H:29])[H:30])[C@:5](/[C:4](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[H:21])([C:8]([H:22])([H:23])[H:24])[O-:1])[H:27].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t8\t2; 5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/[C@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@:22](/[CH:23]=C/C)([C@@H](C=C)C(=O)C)[O-:10].O>>[H]/[C-:23]=C/C.[H:20][O:10][C@@:22](=[CH2:21])[C@@H](C=C)C(=O)C.O 10=20;20,21=21,22;22,23=23
9569

---

[H:26][C:12](=[C:11]([H:25])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:28])([H:29])[H:30])[C@:5](/[C:4](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[H:21])([C:8]([H:22])([H:23])[H:24])[O-:1])[H:27].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tpi\t11\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/[C@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C=C C/C=C/[C@](C)([C@@H]([CH:21]=[CH2:20])C(=O)C)[O-:10].O>>C/C=C/[C@@]1([C@@H]([CH-:21][CH2:20][O:10]1)C(=O)C)C.O 10=20;20,21=21
9569

---

[H:26][C:12](=[C:11]([H:25])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:28])([H:29])[H:30])[C@:5](/[C:4](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[H:21])([C:8]([H:22])([H:23])[H:24])[O-:1])[H:27].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '22\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/[C@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@](/C=C/C)([C@@H](C=C)C(=O)C)[O-:10].O>>[H:20][O:10][C@]([CH2-:21])(/C=C/C)[C@@H](C=C)C(=O)C.O 10=20;20,21=21
9569

---

[H:26][C:12](=[C:11]([H:25])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:28])([H:29])[H:30])[C@:5](/[C:4](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[H:21])([C:8]([H:22])([H:23])[H:24])[O-:1])[H:27].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('3\tsigma\t2\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/[C@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH:21].[CH3:11]/[CH:10]=C/[C@](C)([C@@H](C=C)C(=O)C)[O-]>>[H]/[C:10](=C/[C@](C)([C@@H](C=C)C(=O)C)[O-])/[H:20].[CH3+:11].[OH-:21] 10,11=10,20;20,21=21
9569

---

[H:16][C:7](=[C:6]([H:15])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C/C=C/[C@](C)([C@@H:20]([CH:21]=C)C(=O)C)O.[OH-:10]>>C/C=C/[C@](C)([C@@H:20](C(=O)C)[OH:10])O.C=[CH-:21] 10=20;20,21=21
9572

---

[H:16][C:7](=[C:6]([H:15])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C/C=C/[C@](C)([C@@H:20](C=C)[C:21](=O)C)O.[OH-:10]>>C/C=C/[C@](C)([C@H:20](C=C)[OH:10])O.C[C-:21]=O 10=20;20,21=21
9572

---

[H:16][C:7](=[C:6]([H:15])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t7\t2; 6\tsigma\t15\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]=[C:22]([H:23])[C@@H](C(=O)C)[C@@](C)(/C=C/C)O.[OH-:10]>>[H-:23].[H:20][OH:10].C/C=C/[C@](C)([C@@H]([C:22]#[CH:21])C(=O)C)O 10=20;20,21=21,22;22,23=23
9572

---

[H:16][C:7](=[C:6]([H:15])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '26\tsigma\t13\t2; 12\tsigma\t25\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21]/[C:22](=C/[C@](C)([C@@H](C=C)C(=O)C)O)/[H:23].[OH-:10]>>[H-:23].[H:20][OH:10].CC(=O)[C@H](C=C)[C@@](C)(C=[C:22]=[CH2:21])O 10=20;20,21=21,22;22,23=23
9572

---

[H:16][C:7](=[C:6]([H:15])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t29\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O:20][C@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH-:10]>>[H-:21].C/C=C/[C@](C)([C@@H](C=C)C(=O)C)[O:20][OH:10] 10=20;20,21=21
9572

---

[H:16][C:7](=[C:6]([H:15])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@:10]([CH3:11])(/C=C/C)O.[OH-]>>[H:20][C@:10](/C=C/C)([C@:21](=[C:22](C)[O-:23])C=C)O.[CH3+:11].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9572

---

[H:16][C:7](=[C:6]([H:15])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tpi\t11\t2; 9\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
σ_C-C > π_C=C > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@:12]([CH3:13])(/[CH:11]=[CH:10]/C)O.[OH-]>>[H:20][CH:10](C)[CH:11]=[C@@:12]([C@:21](=[C:22](C)[O-:23])C=C)O.[CH3+:13].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9572

---

[H:10016][C:10007](=[C:10006]([H:10015])[C@@:10003]([H:10004])([C:10001](=[O:10002])[C:10008]([H:10018])([H:10019])[H:10020])[C@:10009](/[C:10011](=[C:10012](\[H:10025])/[C:10013]([H:10026])([H:10027])[H:10028])/[H:10024])([C:10010]([H:10021])([H:10022])[H:10023])[O:10014][H:10029])[H:10017].[H:16][C:7](=[C:6]([H:15])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.C/C=C/[C@](C)([C@@H](C=C)C(=O)C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@](C)([C@@H](C=C)C(=O)C)O.C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][C@:10](C=C)(C(=O)C)[C@@](C)(/C=C/C)O.[H:20][C@:21](C=C)([C:22](=[O:23])C)[C@@](C)(/C=C/C)O.[OH-]>>[H+:11].[H:20][C@:10](C=C)(C(=O)C)[C@@](C)(/C=C/C)O.C/C=C/[C@](C)([C@:21](=[C:22](C)[O-:23])C=C)O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9574

---

[H:26][C:12](=[C:11]([H:25])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:28])([H:29])[H:30])[C@@:5](/[C:4](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[H:21])([C:8]([H:22])([H:23])[H:24])[O-:1])[H:27].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '12\tpi\t11\t2; 9\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-C C/C=C/[C@@](C)([C@@H:22]([CH:21]=[CH2:20])[C:23](=O)C)[O-:10].O>>C/C=C/[C@]1([C@@H:22]=[CH:21][CH2:20][O:10]1)C.C[C-:23]=O.O 10=20;20,21=21,22;22,23=23
9575

---

[H:26][C:12](=[C:11]([H:25])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:28])([H:29])[H:30])[C@@:5](/[C:4](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[H:21])([C:8]([H:22])([H:23])[H:24])[O-:1])[H:27].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '28\tsigma\t15\t2; 13\tpi\t14\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@H](C=C)[C@](C)(/C=C/C)[O-:10].O>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)[C:22](=[CH2:21])[O-:23].O 10=20;20,21=21,22;22,23=23
9575

---

[H:26][C:12](=[C:11]([H:25])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:28])([H:29])[H:30])[C@@:5](/[C:4](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[H:21])([C:8]([H:22])([H:23])[H:24])[O-:1])[H:27].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('4\tpi\t3\t2; 2\tsigma\t17\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH-:21] 10=20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][CH2:12]/[CH:11]=[CH:10]/[C@@](C)([C@@H](C=C)C(=O)C)[O-].[H:20][OH:21]>>[H+:13].[H:20][CH:10]([CH:11]=[CH2:12])[C@@](C)([C@@H](C=C)C(=O)C)[O-].[OH-:21] 10,11=10,20;12,13=11,12;20,21=21
9575

---

[H:26][C:12](=[C:11]([H:25])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:28])([H:29])[H:30])[C@@:5](/[C:4](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[H:21])([C:8]([H:22])([H:23])[H:24])[O-:1])[H:27].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('25\tsigma\t11\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11](=C)[C@@H](C(=O)C)[C@](C)(/C=C/C)[O-].[H:20][OH:21]>>[H:10][H:20].C/C=C/[C@@](C)([C@@H]([C+:11]=C)C(=O)C)[O-].[OH-:21] 10,11=10,20;20,21=21
9575

---

[H:10026][C:10012](=[C:10011]([H:10025])[C@@:10009]([H:10010])([C:10013](=[O:10014])[C:10015]([H:10028])([H:10029])[H:10030])[C@@:10005](/[C:10004](=[C:10003](\[H:10020])/[C:10002]([H:10017])([H:10018])[H:10019])/[H:10021])([C:10008]([H:10022])([H:10023])[H:10024])[O-:10001])[H:10027].[H:26][C:12](=[C:11]([H:25])[C@@:9]([H:10])([C:13](=[O:14])[C:15]([H:28])([H:29])[H:30])[C@@:5](/[C:4](=[C:3](\[H:20])/[C:2]([H:17])([H:18])[H:19])/[H:21])([C:8]([H:22])([H:23])[H:24])[O-:1])[H:27].[H:6][O:7][H:16]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '10001\tsigma\t10005\t2')
n_O > σ^*_H-O [H:20][OH:21].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10]>>[H:20][O:10][C@@](C)(/C=C/C)[C@@H](C=C)C(=O)C.C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-].[OH-:21] 10=20;20,21=21
n_O > σ^*_O-C C/C=C/[C@@:21](C)([C@@H](C=C)C(=O)C)[O-:20].C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O-:10].O>>C/C=C/[C@@-:21](C)[C@@H](C=C)C(=O)C.C/C=C/[C@@](C)([C@@H](C=C)C(=O)C)[O:10][O-:20].O 10=20;20,21=21
9576

---

[H:16][C:7](=[C:6]([H:15])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > π^*_C=C > σ^*_C-C C/C=C/[C@@:23](C)([C@@H:22]([CH:21]=[CH2:20])C(=O)C)O.[OH-:10]>>C/C=C/[C@@-:23](C)O.CC(=O)[C@@H:22]=[CH:21][CH2:20][OH:10] 10=20;20,21=21,22;22,23=23
9578

---

[H:16][C:7](=[C:6]([H:15])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C/C=C/[C@@:21]([CH3:20])([C@@H](C=C)C(=O)C)O.[OH-:10]>>C/C=C/[C@-:21]([C@@H](C=C)C(=O)C)O.[CH3:20][OH:10] 10=20;20,21=21
9578

---

[H:16][C:7](=[C:6]([H:15])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t12\t2; 13\tsigma\t26\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
n_O > π^*_C=C > σ^*_C-H [H:23][CH2:22]/[CH:21]=[CH:20]/[C@@](C)([C@@H](C=C)C(=O)C)O.[OH-:10]>>[H-:23].CC(=O)[C@H](C=C)[C@](C)([CH:20]([CH:21]=[CH2:22])[OH:10])O 10=20;20,21=21,22;22,23=23
9578

---

[H:16][C:7](=[C:6]([H:15])[C@@:3]([H:4])([C:1](=[O:2])[C:8]([H:18])([H:19])[H:20])[C@@:9](/[C:11](=[C:12](\[H:25])/[C:13]([H:26])([H:27])[H:28])/[H:24])([C:10]([H:21])([H:22])[H:23])[O:14][H:29])[H:17].[H:30][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('11\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@](C)(/C=C/C)O.[OH-:10]>>[H:20][OH:10].C/C=C/[C@@](C)([C@:21](=[C:22](C)[O-:23])C=C)O 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][C@:21](C=C)([C:22](=[O:23])C)[C@:11](C)(/[CH:10]=C/C)O.[OH-]>>[H]/[C:10](=C/C)/[H:20].C[C:22](=[C@:21](C=C)[C@@+:11](C)O)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9578

---

[H:8][C:1]([H:9])([H:10])[C:3]([H:4])([H:7])[C:2]#[N:6].[H:11][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('8\tsigma\t1\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C)C#N.[OH-:10]>>[H:20][OH:10].C[CH-:21]C#N 10=20;20,21=21
σ_H-C > σ^*_H-C [H:10][CH2:11][CH:21]([H:20])C#N.[OH-]>>[H:10][H:20].[CH2+:11][CH-:21]C#N.[OH-] 10,11=10,20;20,21=21
9581

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 6\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](C(=O)C)[C:22](=O)[CH2:23]c1ccccc1.[OH-:10]>>[H:20][OH:10].CC(=O)[CH:21]=[C:22]=O.[CH2-:23]c1ccccc1 10=20;20,21=21,22;22,23=23
9587

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tpi\t9\t2; 8\tsigma\t17\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-H [H:23][CH:22]([c:21]1[cH:20]cccc1)C(=O)CC(=O)C.[OH-:10]>>[H-:23].CC(=O)CC(=O)[CH:22]=[c:21]=cc=cc=[cH:20][OH:10] 10=20;20,21=21,22;22,23=23
9587

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t11\t2; 10\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][c:21]1cccc([c:22]1[H:23])CC(=O)CC(=O)C.[OH-:10]>>[H-:23].[H:20][OH:10].CC(=O)CC(=O)Cc1ccc[c:21][c:22]1 10=20;20,21=21,22;22,23=23
9587

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1ccccc1CC(=O)[CH:21]([H:20])[C:22](=[O:23])C.[OH-]>>[H:10][H:20].C[C:22](=[CH:21]C(=O)Cc1cccc[c+:11]1)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9587

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('27\tsigma\t5\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[H:10][O-:11]>>[H:20][H:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[O:11] 10,11=10,20;20,21=21,22;22,23=23
9587

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])[H:26])[H:25].[H:27][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:11](=[O:10])C)[C:22](=[O:23])Cc1ccccc1.[OH-]>>[H:20][O:10][C+:11](C)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9590

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])[H:26])[H:25].[H:27][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])[CH2:11][c:10]1ccccc1.[OH-]>>[H:20][c:10]1ccccc1.CC(=O)[CH:21]=[C:22]([CH2+:11])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9590

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C(=O)C)C(=O)Cc1ccccc1.[OH-:10]>>[H-:21].CC(=O)[CH:20](C(=O)Cc1ccccc1)[OH:10] 10=20;20,21=21
9592

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1CC(=O)CC(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)CC(=O)Cc1c[cH][cH-:23][cH:22][c:21]1 10=20;20,21=21,22;22,23=23
9592

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O C[C:20](=[O:21])CC(=O)Cc1ccccc1.[OH-:10]>>C[C:20](CC(=O)Cc1ccccc1)([OH:10])[O-:21] 10=20;20,21=21
9592

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t24\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H-:21].c1ccc(cc1)CC(=O)CC(=O)[CH2:20][OH:10] 10=20;20,21=21
9592

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tpi\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccc[cH:11][cH:10]1.[OH-]>>[H:20][cH:10]=c(c=cc=[cH+:11])CC(=O)[CH:21]=[C:22](C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9592

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])[C:6](=[O:7])[C:3]([H:4])([H:16])[C:1](=[O:2])[C:15]([H:24])([H:25])[H:26])[H:23])[H:22].[H:27][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1[cH:10][cH:11]ccc1.[OH-]>>[H:20][cH:10]1[cH+:11]cccc1CC(=O)[CH:21]=[C:22](C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9592

---

[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[O:12])[C:13]([H:22])([H:23])[C:1](=[O:2])[Cl:14])[H:18])[H:19].[H:24][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t8\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])Cl 10=20;20,21=21
n_O > π^*_C-C c1c[cH:21][c:20](cc1)CC(=O)CC(=O)Cl.[OH-:10]>>[cH-:21]=cc=cc=[c:20](CC(=O)CC(=O)Cl)[OH:10] 10=20;20,21=21
9597

---

[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[O:12])[C:13]([H:22])([H:23])[C:1](=[O:2])[Cl:14])[H:18])[H:19].[H:24][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tpi\t11\t2; 10\tsigma\t7\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])Cl 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C c1cc[c:23](cc1)[CH2:22][C:21](=[O:20])CC(=O)Cl.[OH-:10]>>[CH2:22]=[C:21](CC(=O)Cl)[O:20][OH:10].c1cc[c-:23]cc1 10=20;20,21=21,22;22,23=23
9597

---

[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[O:12])[C:13]([H:22])([H:23])[C:1](=[O:2])[Cl:14])[H:18])[H:19].[H:24][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tpi\t11\t2; 10\tsigma\t20\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])Cl 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22](c1ccccc1)[C:21](=[O:20])CC(=O)Cl.[OH-:10]>>[H-:23].c1ccc(cc1)[CH:22]=[C:21](CC(=O)Cl)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
9597

---

[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[O:12])[C:13]([H:22])([H:23])[C:1](=[O:2])[Cl:14])[H:18])[H:19].[H:24][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t10\t2; 11\tsigma\t13\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](c1ccccc1)[C:22](=O)[CH2:23]C(=O)Cl.[OH-:10]>>[H:20][OH:10].[CH2-:23]C(=O)Cl.c1ccc(cc1)[CH:21]=[C:22]=O 10=20;20,21=21,22;22,23=23
9597

---

[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[O:12])[C:13]([H:22])([H:23])[C:1](=[O:2])[Cl:14])[H:18])[H:19].[H:24][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t14\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])Cl 10=20;20,21=21
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)C[C:20](=O)[Cl:21].[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20](=O)[OH:10].[Cl-:21] 10=20;20,21=21
9597

---

[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[O:12])[C:13]([H:22])([H:23])[C:1](=[O:2])[Cl:14])[H:18])[H:19].[H:24][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t4\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1cccc(c1)CC(=O)CC(=O)Cl.[OH-:10]>>[H:20][OH:10].c1c[c-:21]cc(c1)CC(=O)CC(=O)Cl 10=20;20,21=21
9597

---

[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[O:12])[C:13]([H:22])([H:23])[C:1](=[O:2])[Cl:14])[H:18])[H:19].[H:24][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsigma\t24\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])Cl 10=20;20,21=21
σ_O-H > π^*_C=O [H:11][O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl>>[H+:11].c1ccc(cc1)CC(=O)C[C:20]([O-:21])([O-:10])Cl 10,11=10,20;20,21=21
9597

---

[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[O:12])[C:13]([H:22])([H:23])[C:1](=[O:2])[Cl:14])[H:18])[H:19].[H:10024][O-:10005].[H:24][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10024\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.[OH-].[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])Cl.[OH-] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O-:20].c1ccc(cc1)CC(=O)CC(=O)Cl.[OH-:10]>>[H-:21].c1ccc(cc1)CC(=O)CC(=O)Cl.[OH:10][O-:20] 10=20;20,21=21
9598

---

[H:10015][c:10003]1[c:10009]([c:10008]([c:10007]([c:10006]([c:10004]1[H:10016])[H:10017])[C:10010]([H:10020])([H:10021])[C:10011](=[O:10012])[C:10013]([H:10022])([H:10023])[C:10001](=[O:10002])[Cl:10014])[H:10018])[H:10019].[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[O:12])[C:13]([H:22])([H:23])[C:1](=[O:2])[Cl:14])[H:18])[H:19].[H:24][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10014\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)Cl.c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.[OH-:10]>>c1ccc(cc1)CC(=O)CC(=O)Cl.c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])Cl 10=20;20,21=21
σ_C-Cl > π^*_C=O c1ccc(cc1)CC(=O)C[C:10](=O)[Cl:11].c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.[OH-]>>c1ccc(cc1)CC(=O)C[C:10](=O)[C:20](CC(=O)Cc2ccccc2)([O-:21])Cl.[OH-].[Cl+:11] 10,11=10,20;20,21=21
9599

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[O:12])[C:13]([H:22])([H:23])[C@@:1]([O-:2])([O:14][H:24])[Cl:3])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tpi\t5\t2; 4\tsigma\t15\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)C[C@:20](O)([O-:10])[Cl:21]>>c1ccc(cc1)CC(=O)C[C@:20](=[O:10])O.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc([cH:20][cH:21]1)CC(=O)C[C@](O)([O-:10])Cl>>[H-:23].[cH:21]=[c:22]c=cc1[cH:20][O:10][C@](CC(=O)C1)(O)Cl 10=20;20,21=21,22;22,23=23
9600

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[O:12])[C:13]([H:22])([H:23])[C@@:1]([O-:2])([O:14][H:24])[Cl:3])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)C[C@:20](O)([O-:10])[Cl:21]>>c1ccc(cc1)CC(=O)C[C@:20](=[O:10])O.[Cl-:21] 10=20;20,21=21
π_C-C > σ^*_C-Cl c1c[cH:10][c:11](cc1)CC(=O)C[C@:20](O)([O-])[Cl:21]>>c1cc[c+:11]CC(=O)C[C@@:20]([cH:10]c1)(O)[O-].[Cl-:21] 10,11=10,20;20,21=21
9600

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[O:12])[C:13]([H:22])([H:23])[C@@:1]([O-:2])([O:14][H:24])[Cl:3])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('24\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)C[C@:20](O)([O-:10])[Cl:21]>>c1ccc(cc1)CC(=O)C[C@:20](=[O:10])O.[Cl-:21] 10=20;20,21=21
σ_H-O > σ^*_C-Cl [H:10][O:11][C@@:20](CC(=O)Cc1ccccc1)([O-])[Cl:21]>>[H:10][C@@:20](CC(=O)Cc1ccccc1)([O-])[O+:11].[Cl-:21] 10,11=10,20;20,21=21
9600

---

[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '9\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](c1ccccc1)C(=O)CC(=O)O.[OH-:10]>>[H-:21].c1ccc(cc1)[CH:20](C(=O)CC(=O)O)[OH:10] 10=20;20,21=21
9603

---

[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '10\tpi\t15\t2; 14\tpi\t13\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C [cH:23]1[cH:22][cH:21][c:20](cc1)CC(=O)CC(=O)O.[OH-:10]>>[cH-:23]=cc=[c:20](CC(=O)CC(=O)O)[OH:10].[cH:22]=[cH:21] 10=20;20,21=21,22;22,23=23
9603

---

[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '22\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1)CC(=O)CC(=O)O.[OH-:10]>>[H:20][OH:10].c1cc(cc[c-:21]1)CC(=O)CC(=O)O 10=20;20,21=21
9603

---

[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('2\tsp2\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]C(=[O:10])CC(=O)Cc1ccccc1.[OH-]>>[H:20][O+:10]=C(CC(=O)Cc1ccccc1)[O-:21].[OH-] 10=20;20,21=21
9603

---

[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('6\tsigma\t16\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH:10](C(=O)Cc1ccccc1)C(=O)[O:21][H:20].[OH-]>>[H+:11].[H:20][CH:10](C(=O)Cc1ccccc1)C(=O)[O-:21].[OH-] 10,11=10,20;20,21=21
9603

---

[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('9\tsigma\t10\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]C(=O)CC(=O)[CH2:10][c:11]1ccccc1.[OH-]>>[H:20][CH2:10]C(=O)CC(=O)[O-:21].c1cc[c+:11]cc1.[OH-] 10,11=10,20;20,21=21
9603

---

[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('15\tpi\t10\t2; 9\tsigma\t18\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_H-O [H:13][CH:12]([c:11]1[cH:10]cccc1)C(=O)CC(=O)[O:21][H:20].[OH-]>>[H+:13].[H:20][cH:10]=cc=cc=[c:11]=[CH:12]C(=O)CC(=O)[O-:21].[OH-] 10,11=10,20;12,13=11,12;20,21=21
9603

---

[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('25\tsigma\t5\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O-:11].[H:20][O:21]C(=O)CC(=O)Cc1ccccc1>>[H:20][H:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21].[O:11] 10,11=10,20;20,21=21
9603

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[O:12])[C:13]([H:22])([H:23])[C@:1]([O-:2])([O:14][H:24])[Cl:3])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tpi\t8\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)C[C@@:20](O)([O-:10])[Cl:21]>>c1ccc(cc1)CC(=O)C[C@@:20](=[O:10])O.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C c1c[cH:21][c:20](cc1)CC(=O)C[C@@](O)([O-:10])Cl>>[cH-:21]=cc=cc=[c:20]1CC(=O)C[C@]([O:10]1)(O)Cl 10=20;20,21=21
9606

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[O:12])[C:13]([H:22])([H:23])[C@:1]([O-:2])([O:14][H:24])[Cl:3])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t10\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)C[C@@:20](O)([O-:10])[Cl:21]>>c1ccc(cc1)CC(=O)C[C@@:20](=[O:10])O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C c1cc[c:20](cc1)[CH2:21]C(=O)C[C@@](O)([O-:10])Cl>>[CH2-:21]C(=O)C[C@@](O)([O:10][c:20]1ccccc1)Cl 10=20;20,21=21
9606

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[O:12])[C:13]([H:22])([H:23])[C@:1]([O-:2])([O:14][H:24])[Cl:3])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tpi\t4\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)C[C@@:20](O)([O-:10])[Cl:21]>>c1ccc(cc1)CC(=O)C[C@@:20](=[O:10])O.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C [cH:21]1[cH:20]cc(cc1)CC(=O)C[C@@](O)([O-:10])Cl>>[cH-:21]=cc=c1c[cH:20][O:10][C@@](CC(=O)C1)(O)Cl 10=20;20,21=21
9606

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[O:12])[C:13]([H:22])([H:23])[C@:1]([O-:2])([O:14][H:24])[Cl:3])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tpi\t11\t2; 10\tsigma\t7\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)C[C@@:20](O)([O-:10])[Cl:21]>>c1ccc(cc1)CC(=O)C[C@@:20](=[O:10])O.[Cl-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C c1cc[c:23](cc1)[CH2:22][C:21](=[O:20])C[C@@](O)([O-:10])Cl>>[CH2:22]=[C:21]1C[C@]([O:10][O:20]1)(O)Cl.c1cc[c-:23]cc1 10=20;20,21=21,22;22,23=23
9606

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[O:12])[C:13]([H:22])([H:23])[C@:1]([O-:2])([O:14][H:24])[Cl:3])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tpi\t12\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)C[C@@:20](O)([O-:10])[Cl:21]>>c1ccc(cc1)CC(=O)C[C@@:20](=[O:10])O.[Cl-:21] 10=20;20,21=21
n_O > π^*_C=O c1ccc(cc1)C[C:20](=[O:21])C[C@@](O)([O-:10])Cl>>c1ccc(cc1)C[C:20]2(C[C@]([O:10]2)(O)Cl)[O-:21] 10=20;20,21=21
9606

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[O:12])[C:13]([H:22])([H:23])[C@:1]([O-:2])([O:14][H:24])[Cl:3])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tpi\t5\t2; 4\tpi\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)C[C@@:20](O)([O-:10])[Cl:21]>>c1ccc(cc1)CC(=O)C[C@@:20](=[O:10])O.[Cl-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-Cl [cH:12]1[cH:13]cc([cH:10][cH:11]1)CC(=O)C[C@@:20](O)([O-])[Cl:21]>>[cH:12]=[cH:11].[cH+:13]=cc1[cH:10][C@@:20](CC(=O)C1)(O)[O-].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
9606

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[O:12])[C:13]([H:22])([H:23])[C@:1]([O-:2])([O:14][H:24])[Cl:3])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)C[C@@:20](O)([O-:10])[Cl:21]>>c1ccc(cc1)CC(=O)C[C@@:20](=[O:10])O.[Cl-:21] 10=20;20,21=21
σ_C:C > σ^*_C-Cl c1[cH:11][cH:10]c(cc1)CC(=O)C[C@@:20](O)([O-])[Cl:21]>>c1c[cH+:11][cH:10]2c(c1)CC(=O)C[C@:20]2(O)[O-].[Cl-:21] 10,11=10,20;20,21=21
9606

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])[C:11](=[O:12])[C:13]([H:22])([H:23])[C@:1]([O-:2])([O:14][H:24])[Cl:3])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)CC(=O)C[C@@:20](O)([O-:10])[Cl:21]>>c1ccc(cc1)CC(=O)C[C@@:20](=[O:10])O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-Cl c1ccc(cc1)CC(=[O:10])C[C@@:20](O)([O-])[Cl:21]>>c1ccc(cc1)CC2=[O+:10][C@@:20](C2)(O)[O-].[Cl-:21] 10=20;20,21=21
9606

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tpi\t11\t2; 10\tsigma\t7\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C c1cc[c:23](cc1)[CH2:22][C:21](=[O:20])CC(=O)OC(=O)c2ccccc2.[OH-:10]>>[CH2:22]=[C:21](CC(=O)OC(=O)c1ccccc1)[O:20][OH:10].c1cc[c-:23]cc1 10=20;20,21=21,22;22,23=23
9609

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 13\tsigma\t30\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22](C(=O)Cc1ccccc1)[C:21](=[O:20])OC(=O)c2ccccc2.[OH-:10]>>[H-:23].c1ccc(cc1)CC(=O)[CH:22]=[C:21](OC(=O)c2ccccc2)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
9609

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '36\tsigma\t22\t2; 17\tsigma\t15\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[C:23](=O)OC(=O)CC(=O)Cc2ccccc2.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)O[C-:23]=O.c1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
9609

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tpi\t22\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > π^*_C-C c1ccc(cc1)CC(=O)CC(=O)OC(=O)[c:20]2[cH:21]cccc2.[OH-:10]>>[cH-:21]=cc=cc=[c:20](C(=O)OC(=O)CC(=O)Cc1ccccc1)[OH:10] 10=20;20,21=21
9609

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t19\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_C:C c1ccc(cc1)CC(=O)CC(=O)OC(=O)c2cc[cH:20][cH:21]c2.[OH-:10]>>[cH-:21]1cc(cc[cH:20]1[OH:10])C(=O)OC(=O)CC(=O)Cc2ccccc2 10=20;20,21=21
9609

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tpi\t20\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > π^*_C-C c1ccc(cc1)CC(=O)CC(=O)OC(=O)c2c[cH:20][cH:21]cc2.[OH-:10]>>[cH-:21]=cc=c(c=[cH:20][OH:10])C(=O)OC(=O)CC(=O)Cc1ccccc1 10=20;20,21=21
9609

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '28\tsigma\t10\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](c1ccccc1)C(=O)CC(=O)OC(=O)c2ccccc2.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)[CH-:21]C(=O)CC(=O)OC(=O)c2ccccc2 10=20;20,21=21
9609

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('19\tpi\t18\t2; 17\tpi\t22\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)[c:12]2[cH:13]cc[cH:10][cH:11]2.[OH-]>>[cH:11]=[c:12]C(=O)O[C:20]([cH:10]=cc=[cH+:13])(CC(=O)Cc1ccccc1)[O-:21].[OH-] 10,11=10,20;12,13=11,12;20,21=21
9609

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('33\tsigma\t19\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1cccc(c1)C(=O)O[C:20](=[O:21])CC(=O)Cc2ccccc2.[OH-]>>[H:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccc[c+:11]c2.[OH-] 10,11=10,20;20,21=21
9609

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:1](=[O:2])[O:16][C:14](=[O:15])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tpi\t4\t2; 3\tpi\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)CC(=O)O[C:20](c2ccccc2)([OH:10])[O-:21] 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O [cH:12]1[cH:13]cc([cH:10][cH:11]1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-]>>[cH:12]=[cH:11].[cH+:13]=cc1[cH:10][C:20](OC(=O)CC(=O)C1)(c2ccccc2)[O-:21].[OH-] 10,11=10,20;12,13=11,12;20,21=21
9612

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:1](=[O:2])[O:16][C:14](=[O:15])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tpi\t11\t2; 10\tsigma\t7\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)CC(=O)O[C:20](c2ccccc2)([OH:10])[O-:21] 10=20;20,21=21
σ_C-C > π_O=C > π^*_C=O c1cc[c:13](cc1)[CH2:12][C:11](=[O:10])CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-]>>[CH2:12]=[C:11]1CC(=O)O[C:20]([O:10]1)(c2ccccc2)[O-:21].c1cc[c+:13]cc1.[OH-] 10,11=10,20;12,13=11,12;20,21=21
9612

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:1](=[O:2])[O:16][C:14](=[O:15])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tsigma\t10\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)CC(=O)O[C:20](c2ccccc2)([OH:10])[O-:21] 10=20;20,21=21
σ_C-C > π^*_C=O c1ccc(cc1)[CH2:11][C:10](=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-]>>[CH2+:11]c1ccccc1.c1ccc(cc1)[C:20]2([C:10](=O)CC(=O)O2)[O-:21].[OH-] 10,11=10,20;20,21=21
9612

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:1](=[O:2])[O:16][C:14](=[O:15])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('16\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)CC(=O)O[C:20](c2ccccc2)([OH:10])[O-:21] 10=20;20,21=21
n_O > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)[O:10][C:20](=[O:21])c2ccccc2.[OH-]>>c1ccc(cc1)CC(=O)CC(=O)[O+:10]=[C:20](c2ccccc2)[O-:21].[OH-] 10=20;20,21=21
9612

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:1](=[O:2])[O:16][C:14](=[O:15])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('17\tpi\t22\t2; 21\tpi\t20\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)CC(=O)O[C:20](c2ccccc2)([OH:10])[O-:21] 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])[c:10]2[cH:11][cH:12][cH:13]cc2.[OH-]>>[cH:12]=[cH:11].[cH+:13]=cc=[c:10]=[C:20]([O-:21])OC(=O)CC(=O)Cc1ccccc1.[OH-] 10,11=10,20;12,13=11,12;20,21=21
9612

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:1](=[O:2])[O:16][C:14](=[O:15])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('23\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)CC(=O)O[C:20](c2ccccc2)([OH:10])[O-:21] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-]>>[H:10][C:20](c1ccccc1)([O-:21])OC(=O)CC(=O)Cc2cc[c+:11]cc2.[OH-] 10,11=10,20;20,21=21
9612

---

[H:10034][c:10020]1[c:10021]([c:10022]([c:10017]([c:10018]([c:10019]1[H:10033])[H:10032])[C:10001](=[O:10002])[O:10016][C:10014](=[O:10015])[C:10013]([H:10030])([H:10031])[C:10011](=[O:10012])[C:10010]([H:10028])([H:10029])[c:10007]2[c:10008]([c:10009]([c:10003]([c:10004]([c:10006]2[H:10025])[H:10024])[H:10023])[H:10027])[H:10026])[H:10036])[H:10035].[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:1](=[O:2])[O:16][C:14](=[O:15])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)OC(=O)c2ccccc2.c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)CC(=O)OC(=O)c2ccccc2.c1ccc(cc1)CC(=O)CC(=O)O[C:20](c2ccccc2)([OH:10])[O-:21] 10=20;20,21=21
n_O > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)OC(=[O:10])c2ccccc2.c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-]>>c1ccc(cc1)CC(=O)CC(=O)OC(=[O+:10][C:20](c2ccccc2)([O-:21])OC(=O)CC(=O)Cc3ccccc3)c4ccccc4.[OH-] 10=20;20,21=21
9613

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tpi\t9\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > π^*_C-C [cH:20]1[cH:21]cc(cc1)CC(=O)CC(=O)OC(=O)c2ccccc2.[OH-:10]>>[cH-:21]=cc(=cc=[cH:20][OH:10])CC(=O)CC(=O)OC(=O)c1ccccc1 10=20;20,21=21
9614

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '24\tsigma\t4\t2; 3\tpi\t9\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)CC(=O)CC(=O)OC(=O)c2ccccc2.[OH-:10]>>[H:20][OH:10].[cH-:23]=cc(=c[c:21]=[cH:22])CC(=O)CC(=O)OC(=O)c1ccccc1 10=20;20,21=21,22;22,23=23
9614

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '26\tsigma\t8\t2; 7\tsigma\t6\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1CC(=O)CC(=O)OC(=O)c2ccccc2.[OH-:10]>>[H:20][OH:10].[cH-:23]1[cH]cc[c:21][c:22]1CC(=O)CC(=O)OC(=O)c2ccccc2 10=20;20,21=21,22;22,23=23
9614

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tpi\t9\t2; 8\tpi\t7\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C [cH:20]1[cH:21][cH:22][c:23](cc1)CC(=O)CC(=O)OC(=O)c2ccccc2.[OH-:10]>>[cH:22]=[cH:21].c1ccc(cc1)C(=O)OC(=O)CC(=O)C[c-:23]=cc=[cH:20][OH:10] 10=20;20,21=21,22;22,23=23
9614

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t8\t2; 9\tsigma\t27\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)CC(=O)CC(=O)OC(=O)c2ccccc2.[OH-:10]>>[H-:23].[cH:21]=[c:22]c=cc=[c:20](CC(=O)CC(=O)OC(=O)c1ccccc1)[OH:10] 10=20;20,21=21,22;22,23=23
9614

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t12\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > π^*_C=O c1ccc(cc1)C[C:20](=[O:21])CC(=O)OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)C[C:20](CC(=O)OC(=O)c2ccccc2)([OH:10])[O-:21] 10=20;20,21=21
9614

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '30\tsigma\t13\t2; 11\tpi\t12\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC(=O)c2ccccc2.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C[C:22](=[CH:21]C(=O)OC(=O)c2ccccc2)[O-:23] 10=20;20,21=21,22;22,23=23
9614

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t15\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_C-C c1ccc(cc1)CC(=O)CC(=O)O[C:21](=O)[c:20]2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)CC(=O)O[C-:21]=O.c1cc[c:20](cc1)[OH:10] 10=20;20,21=21
9614

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '33\tsigma\t19\t2; 20\tpi\t21\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)C(=O)OC(=O)CC(=O)Cc2ccccc2.[OH-:10]>>[H:20][OH:10].[cH-:23]=cc(=c[c:21]=[cH:22])C(=O)OC(=O)CC(=O)Cc1ccccc1 10=20;20,21=21,22;22,23=23
9614

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t7\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
σ_C:C > π^*_C=O c1cc[c:11]([cH:10]c1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-]>>c1ccc(cc1)C(=O)O[C:20]2(CC(=O)C[c+:11]3[cH:10]2cccc3)[O-:21].[OH-] 10,11=10,20;20,21=21
9614

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tpi\t11\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
π_O=C > π^*_C=O c1ccc(cc1)C[C:11](=[O:10])C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-]>>c1ccc(cc1)C[C+:11]2C[C:20]([O:10]2)([O-:21])OC(=O)c3ccccc3.[OH-] 10,11=10,20;20,21=21
9614

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:15](=[O:16])[O:14][C:1](=[O:2])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tpi\t11\t2; 13\tsigma\t30\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)C[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
σ_C-H > π_O=C > π^*_C=O [H:13][CH:12]([C:11](=[O:10])Cc1ccccc1)[C:20](=[O:21])OC(=O)c2ccccc2.[OH-]>>[H+:13].c1ccc(cc1)C[C:11]2=[CH:12][C:20]([O:10]2)([O-:21])OC(=O)c3ccccc3.[OH-] 10,11=10,20;12,13=11,12;20,21=21
9614

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:1](=[O:2])[O:16][C:14](=[O:15])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tpi\t9\t2; 8\tpi\t7\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)CC(=O)O[C:20](c2ccccc2)([OH:10])[O-:21] 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O [cH:10]1[cH:11][cH:12][c:13](cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-]>>[cH:12]=[cH:11].c1ccc(cc1)[C:20]2([cH:10]cc[c+:13]CC(=O)CC(=O)O2)[O-:21].[OH-] 10,11=10,20;12,13=11,12;20,21=21
9617

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:1](=[O:2])[O:16][C:14](=[O:15])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)CC(=O)O[C:20](c2ccccc2)([OH:10])[O-:21] 10=20;20,21=21
σ_C-C > π^*_C=O c1ccc(cc1)C[C:10](=O)[CH2:11]C(=O)O[C:20](=[O:21])c2ccccc2.[OH-]>>[CH2+:11]C(=O)O[C:20](c1ccccc1)([C:10](=O)Cc2ccccc2)[O-:21].[OH-] 10,11=10,20;20,21=21
9617

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:1](=[O:2])[O:16][C:14](=[O:15])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('15\tpi\t14\t2; 13\tsigma\t11\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)CC(=O)O[C:20](c2ccccc2)([OH:10])[O-:21] 10=20;20,21=21
σ_C-C > π_O=C > π^*_C=O c1ccc(cc1)C[C:13](=O)[CH2:12][C:11](=[O:10])O[C:20](=[O:21])c2ccccc2.[OH-]>>[CH2:12]=[C:11]1O[C:20]([O:10]1)(c2ccccc2)[O-:21].c1ccc(cc1)C[C+:13]=O.[OH-] 10,11=10,20;12,13=11,12;20,21=21
9617

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:1](=[O:2])[O:16][C:14](=[O:15])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tsigma\t16\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)CC(=O)O[C:20](c2ccccc2)([OH:10])[O-:21] 10=20;20,21=21
σ_C-O > π^*_C=O c1ccc(cc1)CC(=O)C[C:10](=O)[O:11][C:20](=[O:21])c2ccccc2.[OH-]>>c1ccc(cc1)CC(=O)C[C:10](=O)[C:20](c2ccccc2)([O-:21])[O+:11].[OH-] 10,11=10,20;20,21=21
9617

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:1](=[O:2])[O:16][C:14](=[O:15])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('20\tpi\t21\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)CC(=O)O[C:20](c2ccccc2)([OH:10])[O-:21] 10=20;20,21=21
π_C-C > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2c[cH:11][cH:10]cc2.[OH-]>>[cH+:11]=cc1cc[cH:10][C:20]1([O-:21])OC(=O)CC(=O)Cc2ccccc2.[OH-] 10,11=10,20;20,21=21
9617

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:1](=[O:2])[O:16][C:14](=[O:15])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('20\tsigma\t34\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)CC(=O)O[C:20](c2ccccc2)([OH:10])[O-:21] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][c:10]1ccc(cc1)[C:20](=[O:21])OC(=O)CC(=O)Cc2ccccc2.[OH-]>>[H+:11].c1ccc(cc1)CC(=O)CC(=O)O[C:20]2([c:10]3ccc2cc3)[O-:21].[OH-] 10,11=10,20;20,21=21
9617

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:1](=[O:2])[O:16][C:14](=[O:15])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('21\tsigma\t22\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)CC(=O)O[C:20](c2ccccc2)([OH:10])[O-:21] 10=20;20,21=21
σ_C:C > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2[cH:11][cH:10]ccc2.[OH-]>>c1ccc(cc1)CC(=O)CC(=O)O[C:20]2([cH:10]3cccc2[cH+:11]3)[O-:21].[OH-] 10,11=10,20;20,21=21
9617

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:1](=[O:2])[O:16][C:14](=[O:15])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('32\tsigma\t18\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)CC(=O)O[C:20](c2ccccc2)([OH:10])[O-:21] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1ccccc1[C:20](=[O:21])OC(=O)CC(=O)Cc2ccccc2.[OH-]>>[H:10][C:20](c1cccc[c+:11]1)([O-:21])OC(=O)CC(=O)Cc2ccccc2.[OH-] 10,11=10,20;20,21=21
9617

---

[H:34][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:33])[H:32])[C:1](=[O:2])[O:16][C:14](=[O:15])[C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])[H:36])[H:35].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('37\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2.[OH-:10]>>c1ccc(cc1)CC(=O)CC(=O)O[C:20](c2ccccc2)([OH:10])[O-:21] 10=20;20,21=21
σ_H-O > π^*_C=O [H:10][O-:11].c1ccc(cc1)CC(=O)CC(=O)O[C:20](=[O:21])c2ccccc2>>[H:10][C:20](c1ccccc1)([O-:21])OC(=O)CC(=O)Cc2ccccc2.[O:11] 10,11=10,20;20,21=21
9617

---

[H:35][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:34])[H:33])[C:15](=[O:16])[O:3][C@:1]([C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])([O-:2])[O:14][H:32])[H:37])[H:36]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)C[C@:20](O)([O-:10])[O:21]C(=O)c2ccccc2>>c1ccc(cc1)CC(=O)C[C@:20](=[O:10])O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C:C c1cc[c:21]([cH:20]c1)CC(=O)C[C@](O)([O-:10])OC(=O)c2ccccc2>>c1ccc(cc1)C(=O)O[C@@]2(CC(=O)C[c-:21]3cccc[cH:20]3[O:10]2)O 10=20;20,21=21
9619

---

[H:35][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:34])[H:33])[C:15](=[O:16])[O:3][C@:1]([C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])([O-:2])[O:14][H:32])[H:37])[H:36]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tpi\t22\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)C[C@:20](O)([O-:10])[O:21]C(=O)c2ccccc2>>c1ccc(cc1)CC(=O)C[C@:20](=[O:10])O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C c1ccc(cc1)CC(=O)C[C@](O)([O-:10])OC(=O)[c:20]2[cH:21]cccc2>>[cH-:21]=cc=cc=[c:20]1C(=O)O[C@@]([O:10]1)(CC(=O)Cc2ccccc2)O 10=20;20,21=21
9619

---

[H:35][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:34])[H:33])[C:15](=[O:16])[O:3][C@:1]([C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])([O-:2])[O:14][H:32])[H:37])[H:36]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '21\tsigma\t22\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)C[C@:20](O)([O-:10])[O:21]C(=O)c2ccccc2>>c1ccc(cc1)CC(=O)C[C@:20](=[O:10])O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C:C c1ccc(cc1)CC(=O)C[C@](O)([O-:10])OC(=O)c2[cH:21][cH:20]ccc2>>[cH-:21]1[cH:20]2cccc1C(=O)O[C@@]([O:10]2)(CC(=O)Cc3ccccc3)O 10=20;20,21=21
9619

---

[H:35][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:34])[H:33])[C:15](=[O:16])[O:3][C@:1]([C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])([O-:2])[O:14][H:32])[H:37])[H:36]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t7\t2; 6\tsigma\t25\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)C[C@:20](O)([O-:10])[O:21]C(=O)c2ccccc2>>c1ccc(cc1)CC(=O)C[C@:20](=[O:10])O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_C-O [H:13][c:12]1ccc[cH:10][c:11]1CC(=O)C[C@:20](O)([O-])[O:21]C(=O)c2ccccc2>>[H+:13].c1ccc(cc1)C(=O)[O-:21].c1c[cH:10][C@:20](CC(=O)C[c:11][c:12]c1)(O)[O-] 10,11=10,20;12,13=11,12;20,21=21
9619

---

[H:35][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:34])[H:33])[C:15](=[O:16])[O:3][C@:1]([C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])([O-:2])[O:14][H:32])[H:37])[H:36]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tpi\t9\t2; 8\tpi\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)C[C@:20](O)([O-:10])[O:21]C(=O)c2ccccc2>>c1ccc(cc1)CC(=O)C[C@:20](=[O:10])O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-O [cH:10]1[cH:11][cH:12][c:13](cc1)CC(=O)C[C@:20](O)([O-])[O:21]C(=O)c2ccccc2>>[cH:12]=[cH:11].c1ccc(cc1)C(=O)[O-:21].c1c[c+:13]CC(=O)C[C@@:20]([cH:10]1)(O)[O-] 10,11=10,20;12,13=11,12;20,21=21
9619

---

[H:35][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:34])[H:33])[C:15](=[O:16])[O:3][C@:1]([C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])([O-:2])[O:14][H:32])[H:37])[H:36]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tpi\t11\t2; 10\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)C[C@:20](O)([O-:10])[O:21]C(=O)c2ccccc2>>c1ccc(cc1)CC(=O)C[C@:20](=[O:10])O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_C-O c1cc[c:13](cc1)[CH2:12][C:11](=[O:10])C[C@:20](O)([O-])[O:21]C(=O)c2ccccc2>>[CH2:12]=[C:11]1C[C@@:20]([O:10]1)(O)[O-].c1cc[c+:13]cc1.c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
9619

---

[H:35][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:34])[H:33])[C:15](=[O:16])[O:3][C@:1]([C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])([O-:2])[O:14][H:32])[H:37])[H:36]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t7\t2; 10\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)C[C@:20](O)([O-:10])[O:21]C(=O)c2ccccc2>>c1ccc(cc1)CC(=O)C[C@:20](=[O:10])O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-C > π_C-C > σ^*_C-O c1c[cH:10][c:11](cc1)[CH2:12][C:13](=O)C[C@:20](O)([O-])[O:21]C(=O)c2ccccc2>>[CH2:12]=[c:11]=cc=cc=[cH:10][C@:20](C[C+:13]=O)(O)[O-].c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
9619

---

[H:35][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:34])[H:33])[C:15](=[O:16])[O:3][C@:1]([C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])([O-:2])[O:14][H:32])[H:37])[H:36]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)C[C@:20](O)([O-:10])[O:21]C(=O)c2ccccc2>>c1ccc(cc1)CC(=O)C[C@:20](=[O:10])O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O c1ccc(cc1)CC(=[O:10])C[C@:20](O)([O-])[O:21]C(=O)c2ccccc2>>c1ccc(cc1)CC2=[O+:10][C@:20](C2)(O)[O-].c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
9619

---

[H:35][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:34])[H:33])[C:15](=[O:16])[O:3][C@:1]([C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])([O-:2])[O:14][H:32])[H:37])[H:36]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('17\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)C[C@:20](O)([O-:10])[O:21]C(=O)c2ccccc2>>c1ccc(cc1)CC(=O)C[C@:20](=[O:10])O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O c1ccc(cc1)CC(=O)C[C@:20](O)([O-])[O:21][C:11](=O)[c:10]2ccccc2>>c1ccc(cc1)CC(=O)C[C@@:20]([c:10]2ccccc2)(O)[O-].[C+:11](=O)[O-:21] 10,11=10,20;20,21=21
9619

---

[H:35][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:34])[H:33])[C:15](=[O:16])[O:3][C@:1]([C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])([O-:2])[O:14][H:32])[H:37])[H:36]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('18\tsigma\t17\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)C[C@:20](O)([O-:10])[O:21]C(=O)c2ccccc2>>c1ccc(cc1)CC(=O)C[C@:20](=[O:10])O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O c1ccc(cc1)CC(=O)C[C@:20](O)([O-])[O:21]C(=O)[c:11]2cccc[cH:10]2>>c1ccc(cc1)CC(=O)C[C@@:20]([cH:10]2cccc[c+:11]2C(=O)[O-:21])(O)[O-] 10,11=10,20;20,21=21
9619

---

[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C c1ccc(cc1)C[C:23](=O)[CH2:22][C:21](=[O:20])O.[OH-:10]>>[CH2:22]=[C:21](O)[O:20][OH:10].c1ccc(cc1)C[C-:23]=O 10=20;20,21=21,22;22,23=23
9622

---

[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C(=O)Cc1ccccc1)C(=O)O.[OH-:10]>>[H-:21].c1ccc(cc1)CC(=O)[CH:20](C(=O)O)[OH:10] 10=20;20,21=21
9622

---

[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C c1ccc(cc1)C[C:21](=[O:20])CC(=O)O.[OH-:10]>>c1ccc(cc1)C[C-:21](CC(=O)O)[O:20][OH:10] 10=20;20,21=21
9622

---

[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '21\tsigma\t12\t2; 13\tpi\t14\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)CC(=O)CC(=O)O.[OH-:10]>>[H:20][OH:10].[cH-:23]=cc(=c[c:21]=[cH:22])CC(=O)CC(=O)O 10=20;20,21=21,22;22,23=23
9622

---

[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '22\tsigma\t13\t2; 14\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)CC(=O)CC(=O)O.[OH-:10]>>[H:20][OH:10].[cH-:23]1[cH:22][c:21]ccc1CC(=O)CC(=O)O 10=20;20,21=21,22;22,23=23
9622

---

[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '10\tpi\t15\t2; 14\tsigma\t23\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)CC(=O)CC(=O)O.[OH-:10]>>[H-:23].[cH:21]=[c:22]c=cc=[c:20](CC(=O)CC(=O)O)[OH:10] 10=20;20,21=21,22;22,23=23
9622

---

[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('14\tpi\t13\t2; 12\tsigma\t21\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_H-O [H:13][c:12]1[cH:11][cH:10]cc(c1)CC(=O)CC(=O)[O:21][H:20].[OH-]>>[H+:13].[H:20][cH:10]=cc(=c[c:12]=[cH:11])CC(=O)CC(=O)[O-:21].[OH-] 10,11=10,20;12,13=11,12;20,21=21
9622

---

[H:35][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:34])[H:33])[C:15](=[O:16])[O:3][C@@:1]([C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])([O-:2])[O:14][H:32])[H:37])[H:36]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)C[C@@:20](O)([O-:10])[O:21]C(=O)c2ccccc2>>c1ccc(cc1)CC(=O)C[C@@:20](=[O:10])O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C:C c1[cH:21][cH:20]c(cc1)CC(=O)C[C@@](O)([O-:10])OC(=O)c2ccccc2>>[cH-:21]1cccc2[cH:20]1[O:10][C@@](CC(=O)C2)(O)OC(=O)c3ccccc3 10=20;20,21=21
9625

---

[H:35][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:34])[H:33])[C:15](=[O:16])[O:3][C@@:1]([C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])([O-:2])[O:14][H:32])[H:37])[H:36]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '26\tsigma\t8\t2; 9\tpi\t4\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)C[C@@:20](O)([O-:10])[O:21]C(=O)c2ccccc2>>c1ccc(cc1)CC(=O)C[C@@:20](=[O:10])O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1CC(=O)C[C@@](O)([O-:10])OC(=O)c2ccccc2>>[H:20][O:10][C@@](CC(=O)Cc(=cc=[cH-:23])[c:21]=[cH:22])(O)OC(=O)c1ccccc1 10=20;20,21=21,22;22,23=23
9625

---

[H:35][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:34])[H:33])[C:15](=[O:16])[O:3][C@@:1]([C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])([O-:2])[O:14][H:32])[H:37])[H:36]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tpi\t15\t2; 17\tsigma\t18\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)C[C@@:20](O)([O-:10])[O:21]C(=O)c2ccccc2>>c1ccc(cc1)CC(=O)C[C@@:20](=[O:10])O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C:C c1ccc(cc1)CC(=O)C[C@@](O)([O-:10])O[C:21](=[O:20])[c:22]2cccc[cH:23]2>>[cH-:23]1cccc[c:22]1=[C:21]2O[C@]([O:10][O:20]2)(CC(=O)Cc3ccccc3)O 10=20;20,21=21,22;22,23=23
9625

---

[H:35][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:34])[H:33])[C:15](=[O:16])[O:3][C@@:1]([C:13]([H:30])([H:31])[C:11](=[O:12])[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])([O-:2])[O:14][H:32])[H:37])[H:36]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tpi\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)C[C@@:20](O)([O-:10])[O:21]C(=O)c2ccccc2>>c1ccc(cc1)CC(=O)C[C@@:20](=[O:10])O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_O=C > σ^*_C-O c1ccc(cc1)CC(=O)C[C@@:20](O)([O-])[O:21][C:11](=[O:10])c2ccccc2>>c1ccc(cc1)CC(=O)C[C@:20](O)([O-])[O:10][C+:11](c2ccccc2)[O-:21] 10,11=10,20;20,21=21
9625

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tpi\t5\t2; 4\tsigma\t23\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@@:20](=[O:10])O 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc([cH:20][cH:21]1)CC(=O)CC(=O)O[C@](c2ccccc2)(O)[O-:10]>>[H-:23].[cH:21]=[c:22]c=cc1[cH:20][O:10][C@@](OC(=O)CC(=O)C1)(c2ccccc2)O 10=20;20,21=21,22;22,23=23
9628

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tpi\t11\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@@:20](=[O:10])O 10=20;20,21=21
n_O > π^*_O=C c1ccc(cc1)C[C:21](=[O:20])CC(=O)O[C@](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)C[C-:21]2CC(=O)O[C@]([O:10][O:20]2)(c3ccccc3)O 10=20;20,21=21
9628

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tsigma\t30\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C(=O)Cc1ccccc1)C(=O)O[C@](c2ccccc2)(O)[O-:10]>>[H-:21].c1ccc(cc1)CC(=O)[CH:20]2C(=O)O[C@]([O:10]2)(c3ccccc3)O 10=20;20,21=21
9628

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@@:20](=[O:10])O 10=20;20,21=21
π_C-C > σ^*_C-O [cH:11]1[cH:10]cc(cc1)CC(=O)CC(=O)[O:21][C@:20](c2ccccc2)(O)[O-]>>[cH+:11]=cc=c(c=[cH:10][C@@:20](c1ccccc1)(O)[O-])CC(=O)CC(=O)[O-:21] 10,11=10,20;20,21=21
9628

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('22\tsigma\t37\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@@:20](=[O:10])O 10=20;20,21=21
σ_O-H > σ^*_C-O [H:11][O:10][C@:20](c1ccccc1)([O-])[O:21]C(=O)CC(=O)Cc2ccccc2>>[H+:11].c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@@:20](=[O:10])[O-] 10,11=10,20;20,21=21
9628

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('22\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@:20](c2ccccc2)([OH:10])[O-]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@@:20](=[OH+:10])[O-] 10=20;20,21=21
9628

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('30\tsigma\t13\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@@:20](=[O:10])O 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C(=O)Cc1ccccc1)C(=O)[O:21][C@:20](c2ccccc2)(O)[O-]>>[H:10][C@@:20](c1ccccc1)(O)[O-].c1ccc(cc1)CC(=O)[CH+:11]C(=O)[O-:21] 10,11=10,20;20,21=21
9628

---

[H:10023][c:10004]1[c:10009]([c:10008]([c:10007]([c:10006]([c:10005]1[H:10024])[H:10025])[C:10010]([H:10028])([H:10029])[C:10011](=[O:10012])[C:10013]([H:10030])([H:10031])[C:10014](=[O:10015])[O:10003][C@@:10001]([c:10016]2[c:10021]([c:10020]([c:10019]([c:10018]([c:10017]2[H:10032])[H:10033])[H:10034])[H:10035])[H:10036])([O-:10002])[O:10022][H:10037])[H:10026])[H:10027].[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)O[C@](c2ccccc2)(O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O:21][C@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)CC(=O)CC(=O)O[C@](c2ccccc2)(O)[O-].c1ccc(cc1)[C@@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:10][C@](c2ccccc2)(O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O:21][C@:20](c2ccccc2)(O)[O-]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)CC(=O)CC(=O)[O+:10]([C@](c2ccccc2)(O)[O-])[C@@:20](c3ccccc3)(O)[O-] 10=20;20,21=21
9630

---

[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:13])[H:12])[C:1](=[O:2])[O:3][H:4])[H:16])[H:15].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '11\tpi\t6\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-O c1c[cH:20][c:21](cc1)[C:22](=O)[OH:23].[OH-:10]>>c(=cc=[c:21]=[C:22]=O)c=[cH:20][OH:10].[OH-:23] 10=20;20,21=21,22;22,23=23
9631

---

[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:13])[H:12])[C:1](=[O:2])[O:3][H:4])[H:16])[H:15].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C c1cc[c:21](cc1)[C:20](=O)O.[OH-:10]>>c1cc[c-:21]cc1.[C:20](=O)(O)[OH:10] 10=20;20,21=21
9631

---

[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:13])[H:12])[C:1](=[O:2])[O:3][H:4])[H:16])[H:15].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '12\tsigma\t7\t2; 6\tpi\t11\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[cH:23][c:22]1C(=O)O.[OH-:10]>>[H:20][OH:10].[cH-:23]=cc=c[c:21]=[c:22]C(=O)O 10=20;20,21=21,22;22,23=23
9631

---

[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:13])[H:12])[C:1](=[O:2])[O:3][H:4])[H:16])[H:15].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C:C c1cc[c:20]([cH:21]c1)C(=O)O.[OH-:10]>>[cH-:21]1cccc[c:20]1(C(=O)O)[OH:10] 10=20;20,21=21
9631

---

[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:13])[H:12])[C:1](=[O:2])[O:3][H:4])[H:16])[H:15].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '15\tsigma\t10\t2; 9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)C(=O)O.[OH-:10]>>[H:20][OH:10].[cH-:23]1[cH:22][c:21]cc(c1)C(=O)O 10=20;20,21=21,22;22,23=23
9631

---

[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:13])[H:12])[C:1](=[O:2])[O:3][H:4])[H:16])[H:15].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('11\tpi\t6\t2; 7\tsigma\t12\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_H-O [H:13][c:12]1ccc[cH:10][c:11]1C(=O)[O:21][H:20].[OH-]>>[H+:13].[H:20][cH:10]=cc=c[c:12]=[c:11]C(=O)[O-:21].[OH-] 10,11=10,20;12,13=11,12;20,21=21
9631

---

[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:13])[H:12])[C:1](=[O:2])[O:3][H:4])[H:16])[H:15].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('9\tpi\t10\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O:21]C(=O)c1c[cH:11][cH:10]cc1.[OH-]>>[H:20][cH:10]=cc=c(c=[cH+:11])C(=O)[O-:21].[OH-] 10,11=10,20;20,21=21
9631

---

[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:13])[H:12])[C:1](=[O:2])[O:3][H:4])[H:16])[H:15].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('13\tsigma\t8\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cccc(c1)C(=O)[O:21][H:20].[OH-]>>[H:10][H:20].c1c[c+:11]cc(c1)C(=O)[O-:21].[OH-] 10,11=10,20;20,21=21
9631

---

[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:13])[H:12])[C:1](=[O:2])[O:3][H:4])[H:16])[H:15].[H:10017][O-:10005].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10017\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)c1ccccc1.[OH-].[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C(=O)[O-:21].[OH-] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O-:20].c1ccc(cc1)C(=O)O.[OH-:10]>>[H-:21].c1ccc(cc1)C(=O)O.[OH:10][O-:20] 10=20;20,21=21
9632

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tpi\t11\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
n_O > π^*_O=C c1ccc(cc1)C[C:21](=[O:20])CC(=O)O[C@@](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)C[C-:21]2CC(=O)O[C@@]([O:10][O:20]2)(c3ccccc3)O 10=20;20,21=21
9634

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tpi\t14\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
n_O > π^*_O=C c1ccc(cc1)CC(=O)C[C:21](=[O:20])O[C@@](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)C[C-:21]2O[C@@]([O:10][O:20]2)(c3ccccc3)O 10=20;20,21=21
9634

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '33\tsigma\t18\t2; 19\tpi\t20\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)[C@](O)([O-:10])OC(=O)CC(=O)Cc2ccccc2>>[H:20][O:10][C@](c(=c[c:21]=[cH:22])c=[cH-:23])(O)OC(=O)CC(=O)Cc1ccccc1 10=20;20,21=21,22;22,23=23
9634

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '33\tsigma\t18\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1cccc(c1)[C@](O)([O-:10])OC(=O)CC(=O)Cc2ccccc2>>[H:20][O:10][C@](c1ccc[c-:21]c1)(O)OC(=O)CC(=O)Cc2ccccc2 10=20;20,21=21
9634

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '34\tsigma\t19\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1)[C@](O)([O-:10])OC(=O)CC(=O)Cc2ccccc2>>[H:20][O:10][C@](c1cc[c-:21]cc1)(O)OC(=O)CC(=O)Cc2ccccc2 10=20;20,21=21
9634

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t23\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][c:10]1ccc(cc1)CC(=O)CC(=O)[O:21][C@@:20](c2ccccc2)(O)[O-]>>[H+:11].c1ccc(cc1)[C@@:20]([c:10]2ccc(cc2)CC(=O)CC(=O)[O-:21])(O)[O-] 10,11=10,20;20,21=21
9634

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tpi\t8\t2; 9\tpi\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-O [cH:13]1[cH:12][cH:11][c:10](cc1)CC(=O)CC(=O)[O:21][C@@:20](c2ccccc2)(O)[O-]>>[cH:12]=[cH:11].[cH+:13]=cc=[c:10](CC(=O)CC(=O)[O-:21])[C@:20](c1ccccc1)(O)[O-] 10,11=10,20;12,13=11,12;20,21=21
9634

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tpi\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
π_O=C > σ^*_C-O c1ccc(cc1)C[C:11](=[O:10])CC(=O)[O:21][C@@:20](c2ccccc2)(O)[O-]>>c1ccc(cc1)C[C+:11](CC(=O)[O-:21])[O:10][C@:20](c2ccccc2)(O)[O-] 10,11=10,20;20,21=21
9634

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tpi\t11\t2; 13\tsigma\t30\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-O [H:13][CH:12]([C:11](=[O:10])Cc1ccccc1)C(=O)[O:21][C@@:20](c2ccccc2)(O)[O-]>>[H+:13].c1ccc(cc1)C[C:11](=[CH:12]C(=O)[O-:21])[O:10][C@:20](c2ccccc2)(O)[O-] 10,11=10,20;12,13=11,12;20,21=21
9634

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('15\tpi\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
π_O=C > σ^*_C-O c1ccc(cc1)CC(=O)C[C:11](=[O:10])[O:21][C@@:20](c2ccccc2)(O)[O-]>>c1ccc(cc1)CC(=O)C[C+:11]([O-:21])[O:10][C@:20](c2ccccc2)(O)[O-] 10,11=10,20;20,21=21
9634

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('21\tpi\t16\t2; 17\tpi\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@@:20]([c:11]2[cH:10]cc[cH:13][cH:12]2)(O)[O-]>>[cH:12]=[c:11][C@@:20]([cH:10]=cc=[cH+:13])(O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
9634

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tpi\t21\t2; 20\tsigma\t35\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
σ_C-H > π_C-C > σ^*_C-O [H:13][c:12]1ccc[c:10]([cH:11]1)[C@:20](O)([O-])[O:21]C(=O)CC(=O)Cc2ccccc2>>[H+:13].[cH:11]=[c:12]c=cc=[c:10]=[C@@:20](O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
9634

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])[C:11](=[O:12])[C:13]([H:30])([H:31])[C:14](=[O:15])[O:3][C@:1]([c:16]2[c:21]([c:20]([c:19]([c:18]([c:17]2[H:32])[H:33])[H:34])[H:35])[H:36])([O-:2])[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('23\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)CC(=O)CC(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10]>>c1ccc(cc1)CC(=O)CC(=O)[O-:21].c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][c:11]1ccc(cc1)CC(=O)CC(=O)[O:21][C@@:20](c2ccccc2)(O)[O-]>>[H:10][C@:20](c1ccccc1)(O)[O-].c1cc(cc[c+:11]1)CC(=O)CC(=O)[O-:21] 10,11=10,20;20,21=21
9634

---

[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-C c1ccc(cc1)CC(=O)C[C:21](=O)[OH:20].[OH-:10]>>c1ccc(cc1)CC(=O)C[C-:21]=O.[OH:20][OH:10] 10=20;20,21=21
9637

---

[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C c1cc[c:23](cc1)[CH2:22][C:21](=[O:20])CC(=O)O.[OH-:10]>>[CH2:22]=[C:21](CC(=O)O)[O:20][OH:10].c1cc[c-:23]cc1 10=20;20,21=21,22;22,23=23
9637

---

[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '13\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1)CC(=O)CC(=O)O.[OH-:10]>>[H-:21].c1c[c:20](ccc1CC(=O)CC(=O)O)[OH:10] 10=20;20,21=21
9637

---

[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '13\tpi\t14\t2; 15\tsigma\t24\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][cH:20]ccc1CC(=O)CC(=O)O.[OH-:10]>>[H-:23].[cH:21]=[c:22]c(=cc=[cH:20][OH:10])CC(=O)CC(=O)O 10=20;20,21=21,22;22,23=23
9637

---

[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('18\tsigma\t9\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](c1ccccc1)C(=O)CC(=O)[O:21][H:20].[OH-]>>[H:10][H:20].c1ccc(cc1)[CH+:11]C(=O)CC(=O)[O-:21].[OH-] 10,11=10,20;20,21=21
9637

---

[H:10022][c:10013]1[c:10014]([c:10015]([c:10010]([c:10011]([c:10012]1[H:10021])[H:10020])[C:10009]([H:10018])([H:10019])[C:10007](=[O:10008])[C:10006]([H:10016])([H:10017])[C:10001](=[O:10002])[O:10003][H:10004])[H:10024])[H:10023].[H:22][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:21])[H:20])[C:9]([H:18])([H:19])[C:7](=[O:8])[C:6]([H:16])([H:17])[C:1](=[O:2])[O:3][H:4])[H:24])[H:23].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.c1ccc(cc1)CC(=O)CC(=O)O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC(=O)O.c1ccc(cc1)CC(=O)CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]C(=O)CC(=O)Cc1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[OH:10].[OH-]>>[H:20][OH+:10]C(=O)CC(=O)Cc1ccccc1.c1ccc(cc1)CC(=O)CC(=O)[O-:21].[OH-] 10=20;20,21=21
9639

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.[OH-:10]>>[H:20][OH:10].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22]([C:21](=[O:20])Cc1ccccc1)C(=O)OC.[OH-:10]>>[H-:23].COC(=O)[CH:22]=[C:21](Cc1ccccc1)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
9640

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.[OH-:10]>>[H:20][OH:10].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C COC(=O)CC(=O)Cc1cc[cH:21][cH:20]c1.[OH-:10]>>COC(=O)CC(=O)Cc1cc[cH-:21][cH:20](c1)[OH:10] 10=20;20,21=21
9640

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.[OH-:10]>>[H:20][OH:10].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1CC(=O)CC(=O)OC.[OH-:10]>>[H:20][OH:10].COC(=O)CC(=O)Cc1c[cH][cH-:23][cH:22][c:21]1 10=20;20,21=21,22;22,23=23
9640

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t16\t2; 15\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.[OH-:10]>>[H:20][OH:10].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_O-C [H:20][CH2:21][O:22][C:23](=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].[CH2:21]=[O:22].c1ccc(cc1)CC(=O)C[C-:23]=O 10=20;20,21=21,22;22,23=23
9640

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t25\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.[OH-:10]>>[H:20][OH:10].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]OC(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H-:21].c1ccc(cc1)CC(=O)CC(=O)O[CH2:20][OH:10] 10=20;20,21=21
9640

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.[OH-:10]>>[H:20][OH:10].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10](c1ccccc1)C(=O)[CH:21]([H:20])[C:22](=[O:23])OC.[OH-]>>[H+:11].[H:20][CH:10](c1ccccc1)C(=O)[CH:21]=[C:22]([O-:23])OC.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9640

---

[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])[H:27])[H:26].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('21\tsigma\t10\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.[OH-:10]>>[H:20][OH:10].COC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](c1ccccc1)[C:22](=[O:23])[CH:21]([H:20])C(=O)OC.[OH-]>>[H:10][H:20].COC(=O)[CH:21]=[C:22]([CH+:11]c1ccccc1)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9643

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 8\tsigma\t18\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.[OH-:10]>>[H:20][OH:10].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22](c1ccccc1)[C:21](=[O:20])CC(=O)OC.[OH-:10]>>[H-:23].COC(=O)C[C:21](=[CH:22]c1ccccc1)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
9645

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[O:15][C:16]([H:25])([H:26])[H:27])[H:24])[H:23].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tpi\t6\t2; 8\tsigma\t18\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.[OH-:10]>>[H:20][OH:10].CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12](c1ccccc1)[C:11](=[O:10])[CH:21]([H:20])[C:22](=[O:23])OC.[OH-]>>[H+:13].[H:20][O:10][C:11](=[CH:12]c1ccccc1)[CH:21]=[C:22]([O-:23])OC.[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9645

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[N:15]([H:25])[C:16]([H:26])([H:27])[H:28])[H:24])[H:23].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tpi\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.[OH-:10]>>[H:20][OH:10].CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CNC(=O)CC(=O)C[c:20]1[cH:21]cccc1.[OH-:10]>>[cH-:21]=cc=cc=[c:20](CC(=O)CC(=O)NC)[OH:10] 10=20;20,21=21
9650

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[N:15]([H:25])[C:16]([H:26])([H:27])[H:28])[H:24])[H:23].[H:10029][O-:10005].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10029\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.[OH-].[OH-:10]>>[H:20][OH:10].CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[OH-] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O-:20].CNC(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H-:21].CNC(=O)CC(=O)Cc1ccccc1.[OH:10][O-:20] 10=20;20,21=21
9651

---

[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6](=[O:7])[N:8]([H:18])[C:9]([H:19])([H:20])[H:21])[H:28])[H:27].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsp2\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)NC.[OH-:10]>>[H:20][OH:10].CNC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=[O:10])NC.[OH-]>>[H:20][O+:10]=C([CH:21]=[C:22](Cc1ccccc1)[O-:23])NC.[OH-] 10=20;20,21=21,22;22,23=23
9653

---

[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6](=[O:7])[N:8]([H:18])[C:9]([H:19])([H:20])[H:21])[H:28])[H:27].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('16\tpi\t11\t2; 10\tsigma\t22\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)NC.[OH-:10]>>[H:20][OH:10].CNC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_C-C > σ^*_H-C > π^*_C=O [H:13][CH:12]([c:11]1[cH:10]cccc1)[C:22](=[O:23])[CH:21]([H:20])C(=O)NC.[OH-]>>[H+:13].[H:20][cH:10]=cc=cc=[c:11]=[CH:12][C:22](=[CH:21]C(=O)NC)[O-:23].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9653

---

[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6](=[O:7])[N:8]([H:18])[C:9]([H:19])([H:20])[H:21])[H:28])[H:27].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)NC.[OH-:10]>>[H:20][OH:10].CNC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]NC(=O)[CH:21]([H:20])[C:22](=[O:23])Cc1ccccc1.[OH-]>>[H:20][H:10].[CH2+:11]NC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9653

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[N:15]([H:25])[C:16]([H:26])([H:27])[H:28])[H:24])[H:23].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10\tpi\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.[OH-:10]>>[H:20][OH:10].CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CNC(=O)CC(=O)Cc1ccc[cH:21][cH:20]1.[OH-:10]>>[cH-:21]=cc=cc(=[cH:20][OH:10])CC(=O)CC(=O)NC 10=20;20,21=21
9655

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[N:15]([H:25])[C:16]([H:26])([H:27])[H:28])[H:24])[H:23].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tpi\t9\t2; 10\tpi\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.[OH-:10]>>[H:20][OH:10].CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C CNC(=O)CC(=O)C[c:21]1[cH:20]cc[cH:23][cH:22]1.[OH-:10]>>[cH-:23]=cc=[cH:20][OH:10].[cH:22]=[c:21]CC(=O)CC(=O)NC 10=20;20,21=21,22;22,23=23
9655

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[N:15]([H:25])[C:16]([H:26])([H:27])[H:28])[H:24])[H:23].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tpi\t14\t2; 13\tpi\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.[OH-:10]>>[H:20][OH:10].CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C CNC(=O)CC(=O)C[c:20]1[cH:21][cH:22][cH:23]cc1.[OH-:10]>>[cH-:23]=cc=[c:20](CC(=O)CC(=O)NC)[OH:10].[cH:22]=[cH:21] 10=20;20,21=21,22;22,23=23
9655

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[N:15]([H:25])[C:16]([H:26])([H:27])[H:28])[H:24])[H:23].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '15\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.[OH-:10]>>[H:20][OH:10].CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_N-C [CH3:21][NH:20]C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[CH3-:21].c1ccc(cc1)CC(=O)CC(=O)[NH:20][OH:10] 10=20;20,21=21
9655

---

[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[N:15]([H:25])[C:16]([H:26])([H:27])[H:28])[H:24])[H:23].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '26\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.[OH-:10]>>[H:20][OH:10].CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]NC(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].[CH2-:21]NC(=O)CC(=O)Cc1ccccc1 10=20;20,21=21
9655

---

[H:10022][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10021])[H:10020])[C:10008]([H:10018])([H:10019])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10017])[C:10001](=[O:10002])[N:10015]([H:10025])[C:10016]([H:10026])([H:10027])[H:10028])[H:10024])[H:10023].[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[N:15]([H:25])[C:16]([H:26])([H:27])[H:28])[H:24])[H:23].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CNC(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CNC(=O)CC(=O)Cc1ccccc1.CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C(=O)Cc1ccccc1)C(=O)NC.[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.[OH-]>>[H:10][H:20].CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].CNC(=O)[CH+:11]C(=O)Cc1ccccc1.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9657

---

[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6](=[O:7])[N:8]([H:18])[C:9]([H:19])([H:20])[H:21])[H:28])[H:27].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t6\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)NC.[OH-:10]>>[H:20][OH:10].CNC(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_N-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[C:11](=O)[NH:10]C.[OH-]>>[H:20][NH:10]C.c1ccc(cc1)C[C:22](=[CH:21][C+:11]=O)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9658

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C(=O)Cc1ccccc1)C(=O)N(C)C.[OH-:10]>>[H-:21].CN(C)C(=O)[CH:20](C(=O)Cc1ccccc1)[OH:10] 10=20;20,21=21
9660

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-C CN(C)C(=O)C[C:21](=[O:20])[CH2:22][c:23]1ccccc1.[OH-:10]>>CN(C)C(=O)C[C:21](=[CH2:22])[O:20][OH:10].c1cc[c-:23]cc1 10=20;20,21=21,22;22,23=23
9660

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t19\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](c1ccccc1)C(=O)CC(=O)N(C)C.[OH-:10]>>[H-:21].CN(C)C(=O)CC(=O)[CH:20](c1ccccc1)[OH:10] 10=20;20,21=21
9660

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1CC(=O)CC(=O)N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)C(=O)CC(=O)Cc1c[cH][cH-:23][cH:22][c:21]1 10=20;20,21=21,22;22,23=23
9660

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CN(C)C(=O)CC(=O)Cc1cc[cH:20][cH:21]c1.[OH-:10]>>CN(C)C(=O)CC(=O)Cc1c[cH-:21][cH:20](cc1)[OH:10] 10=20;20,21=21
9660

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CN(C)C(=O)CC(=O)Cc1[cH:21][cH:20]ccc1.[OH-:10]>>CN(C)C(=O)CC(=O)Cc1[cH-:21][cH:20](ccc1)[OH:10] 10=20;20,21=21
9660

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 15\tsigma\t16\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_N-C [CH3:23][N:22](C)[C:21](=[O:20])CC(=O)Cc1ccccc1.[OH-:10]>>[CH3-:23].C[N:22]=[C:21](CC(=O)Cc1ccccc1)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
9660

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t26\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]N(C)C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H-:21].CN([CH2:20][OH:10])C(=O)CC(=O)Cc1ccccc1 10=20;20,21=21
9660

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t8\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)[CH2:11][c:10]1ccccc1)[C:22](=[O:23])N(C)C.[OH-]>>[H:20][c:10]1ccccc1.CN(C)[C:22](=[CH:21]C(=O)[CH2+:11])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9660

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tpi\t9\t2; 10\tpi\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C[c:11]1[cH:10]cc[cH:13][cH:12]1)[C:22](=[O:23])N(C)C.[OH-]>>[H:20][cH:10]=cc=[cH+:13].[cH:12]=[c:11]CC(=O)[CH:21]=[C:22](N(C)C)[O-:23].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9660

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('14\tsigma\t13\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1[cH:10][cH:11]ccc1)[C:22](=[O:23])N(C)C.[OH-]>>[H:20][cH:10]1[cH+:11]cccc1CC(=O)[CH:21]=[C:22](N(C)C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9660

---

[H:10023][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10022])[H:10021])[C:10008]([H:10019])([H:10020])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10018])[C:10001](=[O:10002])[N:10015]([C:10016]([H:10026])([H:10027])[H:10028])[C:10017]([H:10029])([H:10030])[H:10031])[H:10025])[H:10024].[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10006\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CN(C)C(=O)CC(=O)Cc1ccccc1.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CN(C)C(=O)[CH2:10][C:11](=O)Cc1ccccc1.[OH-]>>[H:20][CH2:10]C(=O)N(C)C.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].c1ccc(cc1)C[C+:11]=O.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9662

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])[H:31])[H:30].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]N(C)C(=O)[CH:21]([H:20])[C:22](=[O:23])Cc1ccccc1.[OH-]>>[H:20][H:10].CN([CH2+:11])C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9663

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20](C(=O)Cc1ccccc1)C(=O)N(C)C.[OH-:10]>>[H-:21].CN(C)C(=O)[CH:20](C(=O)Cc1ccccc1)[OH:10] 10=20;20,21=21
9665

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=C > σ^*_C-H [H:23][CH:22](C(=O)Cc1ccccc1)[C:21](=[O:20])N(C)C.[OH-:10]>>[H-:23].CN(C)[C:21](=[CH:22]C(=O)Cc1ccccc1)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
9665

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C CN(C)C(=O)CC(=O)[CH2:20][c:21]1ccccc1.[OH-:10]>>CN(C)C(=O)CC(=O)[CH2:20][OH:10].c1cc[c-:21]cc1 10=20;20,21=21
9665

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C[c:11]1cccc[cH:10]1)[C:22](=[O:23])N(C)C.[OH-]>>[H:20][cH:10]1cccc[c+:11]1CC(=O)[CH:21]=[C:22](N(C)C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9665

---

[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10\tpi\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccc[cH:11][cH:10]1)[C:22](=[O:23])N(C)C.[OH-]>>[H:20][cH:10]=c(c=cc=[cH+:11])CC(=O)[CH:21]=[C:22](N(C)C)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9665

---

[H:10023][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10022])[H:10021])[C:10008]([H:10019])([H:10020])[C:10006](=[O:10007])[C:10003]([H:10004])([H:10018])[C:10001](=[O:10002])[N:10015]([C:10016]([H:10026])([H:10027])[H:10028])[C:10017]([H:10029])([H:10030])[H:10031])[H:10025])[H:10024].[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CN(C)C(=O)CC(=O)Cc1ccccc1.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=O [H:11][CH:10](C(=O)Cc1ccccc1)C(=O)N(C)C.[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[OH-]>>[H+:11].[H:20][CH:10](C(=O)Cc1ccccc1)C(=O)N(C)C.CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9667

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])[H:31])[H:30].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('19\tsigma\t9\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH2:11]N(C)C(=O)[CH:21]([H:20])[C:22](=[O:23])Cc1ccccc1.[OH-]>>[H:20][H:10].CN([CH2+:11])C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9668

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])[H:31])[H:30].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('29\tsigma\t15\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][c:11]1ccc(cc1)C[C:22](=[O:23])[CH:21]([H:20])C(=O)N(C)C.[OH-]>>[H:10][H:20].CN(C)C(=O)[CH:21]=[C:22](Cc1cc[c+:11]cc1)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9668

---

[H:10029][c:10015]1[c:10016]([c:10017]([c:10012]([c:10013]([c:10014]1[H:10028])[H:10027])[C:10011]([H:10025])([H:10026])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10018])[C:10006](=[O:10007])[N:10008]([C:10009]([H:10019])([H:10020])[H:10021])[C:10010]([H:10022])([H:10023])[H:10024])[H:10031])[H:10030].[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])[C:1](=[O:2])[C:3]([H:4])([H:18])[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])[H:31])[H:30].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CN(C)C(=O)CC(=O)Cc1ccccc1.CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=O [H:10][CH:11](C(=O)Cc1ccccc1)C(=O)N(C)C.[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.[OH-]>>[H:10][H:20].CN(C)C(=O)[CH:21]=[C:22](Cc1ccccc1)[O-:23].CN(C)C(=O)[CH+:11]C(=O)Cc1ccccc1.[OH-] 10,11=10,20;20,21=21,22;22,23=23
9669

---

[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C c1ccc(cc1)CC(=O)[CH2:21][C:20]#N.[OH-:10]>>[CH2-:21]C(=O)Cc1ccccc1.[C:20](#N)[OH:10] 10=20;20,21=21
9670

---

[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t8\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC#N.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)[CH:21]=[C:22](CC#N)[O-:23] 10=20;20,21=21,22;22,23=23
9670

---

[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C c1ccc([cH:21][cH:20]1)CC(=O)CC#N.[OH-:10]>>[cH-:21]=c(c=cc=[cH:20][OH:10])CC(=O)CC#N 10=20;20,21=21
9670

---

[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tpi\t14\t2; 13\tpi\t12\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > π^*_C-C [cH:23]1[cH:22][cH:21][c:20](cc1)CC(=O)CC#N.[OH-:10]>>[cH-:23]=cc=[c:20](CC(=O)CC#N)[OH:10].[cH:22]=[cH:21] 10=20;20,21=21,22;22,23=23
9670

---

[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '20\tsigma\t12\t2; 13\tsigma\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)CC(=O)CC#N.[OH-:10]>>[H:20][OH:10].[cH-:23]1[cH:22][c:21]ccc1CC(=O)CC#N 10=20;20,21=21,22;22,23=23
9670

---

[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tsigma\t11\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1cc[cH:10][cH:11]c1.[OH-]>>[H:20][cH:10]1ccc(c[cH+:11]1)C[C:22](=[CH:21]C#N)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9670

---

[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('13\tpi\t12\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1c[cH:10][cH:11]cc1.[OH-]>>[H:20][cH:10]=cc(=cc=[cH+:11])C[C:22](=[CH:21]C#N)[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9670

---

[H:10020][c:10012]1[c:10013]([c:10014]([c:10009]([c:10010]([c:10011]1[H:10019])[H:10018])[C:10008]([H:10016])([H:10017])[C:10001](=[O:10002])[C:10003]([H:10004])([H:10015])[C:10006]#[N:10007])[H:10022])[H:10021].[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21].[H:23][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.c1ccc(cc1)CC(=O)CC#N.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)CC(=O)CC#N.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_O=C > σ^*_H-C > π^*_C=O [H:13][CH:12](C#N)[C:11](=[O:10])Cc1ccccc1.[H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.[OH-]>>[H+:13].[H:20][O:10][C:11](=[CH:12]C#N)Cc1ccccc1.c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23].[OH-] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
9672

---

[H:21][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:20])[H:19])[C:6]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[N+:13](=[O:14])[O-:15])[H:23])[H:22].[H:24][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t20\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1cccc(c1)CC(=O)C[N+](=O)[O-].[OH-:10]>>[H-:21].c1cc(c[c:20](c1)[OH:10])CC(=O)C[N+](=O)[O-] 10=20;20,21=21
9673

---

[H:21][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:20])[H:19])[C:6]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[N+:13](=[O:14])[O-:15])[H:23])[H:22].[H:24][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t10\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C [cH:21]1[cH:20]cc(cc1)CC(=O)C[N+](=O)[O-].[OH-:10]>>[cH-:21]=cc=c(c=[cH:20][OH:10])CC(=O)C[N+](=O)[O-] 10=20;20,21=21
9673

---

[H:21][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:20])[H:19])[C:6]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[N+:13](=[O:14])[O-:15])[H:23])[H:22].[H:24][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t14\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_N=O c1ccc(cc1)CC(=O)C[N+:20](=[O:21])[O-].[OH-:10]>>c1ccc(cc1)CC(=O)C[N+:20]([OH:10])([O-:21])[O-] 10=20;20,21=21
9673

---

[H:21][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:20])[H:19])[C:6]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[N+:13](=[O:14])[O-:15])[H:23])[H:22].[H:24][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('12\tpi\t7\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C[C:22](=[CH:21][N+](=O)[O-])[O-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C[c:11]1[cH:10]cccc1)[N+](=O)[O-].[OH-]>>[H:20][cH:10]=cc=cc=[c+:11]C[C:22](=[CH:21][N+](=O)[O-])[O-:23].[OH-] 10,11=10,20;20,21=21,22;22,23=23
9673

---

[H:4][C:3]([H:9])([C:1]#[N:2])[N+:6](=[O:7])[O-:8].[H:10][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].[CH-:21](C#N)[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C#N)[N+](=O)[O-].[OH-:10]>>[H-:21].C(#N)[CH:20]([N+](=O)[O-])[OH:10] 10=20;20,21=21
9676

---

[H:4][C:3]([H:9])([C:1]#[N:2])[N+:6](=[O:7])[O-:8].[H:10][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tpi\t7\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].[CH-:21](C#N)[N+](=O)[O-] 10=20;20,21=21
n_O > π^*_N=O C(C#N)[N+:20](=[O:21])[O-].[OH-:10]>>C(C#N)[N+:20]([OH:10])([O-:21])[O-] 10=20;20,21=21
9676

---

[H:4][C:3]([H:9])([C:1]#[N:2])[N+:6](=[O:7])[O-:8].[H:10][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('8\tsigma\t6\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C#N)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].[CH-:21](C#N)[N+](=O)[O-] 10=20;20,21=21
σ_O-N > σ^*_H-C [H:20][CH:21](C#N)[N+:11](=O)[O-:10].[OH-]>>[H:20][O-:10].[CH-:21](C#N)[N+2:11]=O.[OH-] 10,11=10,20;20,21=21
9676

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[O:2][H:4])[H:26])[H:25].[H:27][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > π^*_O=C C[C:21](=[O:20])/C=C(/Cc1ccccc1)\O.[OH-:10]>>C[C-:21](/C=C(/Cc1ccccc1)\O)[O:20][OH:10] 10=20;20,21=21
9679

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[O:2][H:4])[H:26])[H:25].[H:27][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '10\tpi\t15\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > π^*_C-C CC(=O)/C=C(/C[c:20]1[cH:21]cccc1)\O.[OH-:10]>>[cH-:21]=cc=cc=[c:20](C/C(=C/C(=O)C)/O)[OH:10] 10=20;20,21=21
9679

---

[H:24][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:23])[H:22])[C:9]([H:20])([H:21])/[C:1](=[C:3](\[H:16])/[C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[O:2][H:4])[H:26])[H:25].[H:27][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '14\tpi\t13\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)C)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > π^*_C-C CC(=O)/C=C(/Cc1c[cH:20][cH:21]cc1)\O.[OH-:10]>>[cH-:21]=cc=c(c=[cH:20][OH:10])C/C(=C/C(=O)C)/O 10=20;20,21=21
9679

---

[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C:1](=[O:2])[Cl:13])/[O:14][H:23])[H:18])[H:19].[H:24][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t6\t2; 7\tsigma\t10\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])Cl)/O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[CH2:23]/C(=C/C(=O)Cl)/O.[OH-:10]>>[H:20][OH:10].[CH2-:23]/C(=C/C(=O)Cl)/O.c1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
9682

---

[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C:1](=[O:2])[Cl:13])/[O:14][H:23])[H:18])[H:19].[H:24][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tpi\t9\t2; 8\tpi\t7\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])Cl)/O 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C [cH:20]1[cH:21][cH:22][c:23](cc1)C/C(=C/C(=O)Cl)/O.[OH-:10]>>[cH:21]=[cH:22].c(=[cH:20][OH:10])c=[c-:23]C/C(=C/C(=O)Cl)/O 10=20;20,21=21,22;22,23=23
9682

---

[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C:1](=[O:2])[Cl:13])/[O:14][H:23])[H:18])[H:19].[H:24][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t12\t2; 1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])Cl)/O 10=20;20,21=21
n_O > π^*_C=C > π^*_C=O c1ccc(cc1)C/[C:20](=[CH:21]/[C:22](=[O:23])Cl)/O.[OH-:10]>>c1ccc(cc1)C[C:20]([CH:21]=[C:22]([O-:23])Cl)(O)[OH:10] 10=20;20,21=21,22;22,23=23
9682

---

[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C:1](=[O:2])[Cl:13])/[O:14][H:23])[H:18])[H:19].[H:24][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '14\tsigma\t23\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])Cl)/O 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]/C(=C\C(=O)Cl)/Cc1ccccc1.[OH-:10]>>[H-:21].c1ccc(cc1)C/C(=C/C(=O)Cl)/[O:20][OH:10] 10=20;20,21=21
9682

---

[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C:1](=[O:2])[Cl:13])/[O:14][H:23])[H:18])[H:19].[H:24][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tpi\t11\t2; 10\tsigma\t20\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])Cl)/O 10=20;20,21=21
σ_C-H > π_C=C > π^*_C=O [H:13][CH:12](c1ccccc1)/[C:11](=[CH:10]/[C:20](=[O:21])Cl)/O.[OH-]>>[H+:13].c1ccc(cc1)[CH:12]=[C:11]([CH:10]=[C:20]([O-:21])Cl)O.[OH-] 10,11=10,20;12,13=11,12;20,21=21
9682

---

[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C:1](=[O:2])[Cl:13])/[O:14][H:23])[H:18])[H:19].[H:24][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('22\tsigma\t12\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])Cl)/O 10=20;20,21=21
σ_H-C > π^*_C=O [H:10]/[C:11](=C(\Cc1ccccc1)/O)/[C:20](=[O:21])Cl.[OH-]>>[H:10][C:20](/[C+:11]=C(/Cc1ccccc1)\O)([O-:21])Cl.[OH-] 10,11=10,20;20,21=21
9682

---

[H:10015][c:10003]1[c:10009]([c:10008]([c:10007]([c:10006]([c:10004]1[H:10016])[H:10017])[C:10010]([H:10020])([H:10021])/[C:10011](=[C:10012](\[H:10022])/[C:10001](=[O:10002])[Cl:10013])/[O:10014][H:10023])[H:10018])[H:10019].[H:15][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C:1](=[O:2])[Cl:13])/[O:14][H:23])[H:18])[H:19].[H:24][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10011\tpi\t10012\t2; 10001\tsigma\t10013\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/C(=O)Cl)/O.c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/C(=O)Cl)/O.c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])Cl)/O 10=20;20,21=21
σ_C-Cl > π_C=C > π^*_C=O c1ccc(cc1)C/[C:10](=[CH:11]/[C:12](=O)[Cl:13])/O.c1ccc(cc1)C/C(=C/[C:20](=[O:21])Cl)/O.[OH-]>>c1ccc(cc1)C/C(=C/[C:20]([C:10](Cc2ccccc2)([CH:11]=[C:12]=O)O)([O-:21])Cl)/O.[OH-].[Cl+:13] 10,11=10,20;12,13=11,12;20,21=21
9684

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C@@:1]([O-:2])([O:13][H:23])[Cl:3])/[O:14][H:24])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tsigma\t9\t2; 4\tsigma\t15\t2')
n_O > σ^*_C-Cl c1ccc(cc1)C/C(=C/[C@:20](O)([O-:10])[Cl:21])/O>>c1ccc(cc1)C/C(=C/[C@:20](=[O:10])O)/O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][c:22]1ccc(c[c:21]1[H:20])C/C(=C/[C@](O)([O-:10])Cl)/O>>[H-:23].[H:20][O:10][C@](/C=C(/Cc1cc[c:22][c:21]c1)\O)(O)Cl 10=20;20,21=21,22;22,23=23
9685

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C@@:1]([O-:2])([O:13][H:23])[Cl:3])/[O:14][H:24])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t16\t2')
n_O > σ^*_C-Cl c1ccc(cc1)C/C(=C/[C@:20](O)([O-:10])[Cl:21])/O>>c1ccc(cc1)C/C(=C/[C@:20](=[O:10])O)/O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cccc(c1)C/C(=C/[C@](O)([O-:10])Cl)/O>>[H-:21].c1cc2c[c:20](c1)[O:10][C@](/C=C(/C2)\O)(O)Cl 10=20;20,21=21
9685

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C@@:1]([O-:2])([O:13][H:23])[Cl:3])/[O:14][H:24])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tpi\t7\t2; 10\tsigma\t20\t2')
n_O > σ^*_C-Cl c1ccc(cc1)C/C(=C/[C@:20](O)([O-:10])[Cl:21])/O>>c1ccc(cc1)C/C(=C/[C@:20](=[O:10])O)/O.[Cl-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][CH:22]([c:21]1[cH:20]cccc1)/C(=C/[C@](O)([O-:10])Cl)/O>>[H-:23].c1cc[c:21]=[CH:22]/C(=C/[C@@]([O:10][cH:20]c1)(O)Cl)/O 10=20;20,21=21,22;22,23=23
9685

---

[H:10015][c:10004]1[c:10009]([c:10008]([c:10007]([c:10006]([c:10005]1[H:10016])[H:10017])[C:10010]([H:10020])([H:10021])/[C:10011](=[C:10012](\[H:10022])/[C@@:10001]([O-:10002])([O:10013][H:10023])[Cl:10003])/[O:10014][H:10024])[H:10018])[H:10019].[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C@@:1]([O-:2])([O:13][H:23])[Cl:3])/[O:14][H:24])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)C/C(=C/[C@](O)([O-])Cl)/O.c1ccc(cc1)C/C(=C/[C@:20](O)([O-:10])[Cl:21])/O>>c1ccc(cc1)C/C(=C/[C@:20](=[O:10])O)/O.c1ccc(cc1)C/C(=C/[C@](O)([O-])Cl)/O.[Cl-:21] 10=20;20,21=21
σ_C-Cl > σ^*_C-Cl c1ccc(cc1)C/C(=C/[C@:10](O)([O-])[Cl:11])/O.c1ccc(cc1)C/C(=C/[C@:20](O)([O-])[Cl:21])/O>>c1ccc(cc1)C/C(=C/[C@:10]([C@:20](/C=C(/Cc2ccccc2)\O)(O)[O-])(O)[O-])/O.[Cl-:21].[Cl+:11] 10,11=10,20;20,21=21
9687

---

[H:10015][c:10004]1[c:10009]([c:10008]([c:10007]([c:10006]([c:10005]1[H:10016])[H:10017])[C:10010]([H:10020])([H:10021])/[C:10011](=[C:10012](\[H:10022])/[C@@:10001]([O-:10002])([O:10013][H:10023])[Cl:10003])/[O:10014][H:10024])[H:10018])[H:10019].[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C@@:1]([O-:2])([O:13][H:23])[Cl:3])/[O:14][H:24])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)C/C(=C/[C@](O)([O-])Cl)/O.c1ccc(cc1)C/C(=C/[C@:20](O)([O-:10])[Cl:21])/O>>c1ccc(cc1)C/C(=C/[C@:20](=[O:10])O)/O.c1ccc(cc1)C/C(=C/[C@](O)([O-])Cl)/O.[Cl-:21] 10=20;20,21=21
n_Cl > σ^*_C-Cl c1ccc(cc1)C/C(=C/[C@](O)([O-])[Cl:10])/O.c1ccc(cc1)C/C(=C/[C@:20](O)([O-])[Cl:21])/O>>c1ccc(cc1)C/C(=C/[C@](O)([O-])[Cl+:10][C@:20](/C=C(/Cc2ccccc2)\O)(O)[O-])/O.[Cl-:21] 10=20;20,21=21
9687

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2; 6\tpi\t7\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > π^*_O=C > π^*_C=C c1ccc(cc1)C/[C:23](=[CH:22]/[C:21](=[O:20])O)/O.[OH-:10]>>c1ccc(cc1)C[C-:23]([CH:22]=[C:21](O)[O:20][OH:10])O 10=20;20,21=21,22;22,23=23
9688

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_C:C c1cc[c:20]([cH:21]c1)C/C(=C/C(=O)O)/O.[OH-:10]>>[cH-:21]1cccc[c:20]1(C/C(=C/C(=O)O)/O)[OH:10] 10=20;20,21=21
9688

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '22\tsigma\t13\t2; 12\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)C/C(=C/C(=O)O)/O.[OH-:10]>>[H:20][OH:10].[cH-:23]1[cH:22][c:21]cc(c1)C/C(=C/C(=O)O)/O 10=20;20,21=21,22;22,23=23
9688

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('14\tpi\t9\t2; 8\tsigma\t7\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][O:21]C(=O)/C=[C:13](/[CH2:12][c:11]1[cH:10]cccc1)\O.[OH-]>>[H:20][cH:10]=cc=cc=[c:11]=[CH2:12].C(=[C+:13]/O)\C(=O)[O-:21].[OH-] 10,11=10,20;12,13=11,12;20,21=21
9688

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C@:1]([O-:2])([O:13][H:23])[Cl:3])/[O:14][H:24])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t5\t2; 4\tpi\t9\t2')
n_O > σ^*_C-Cl c1ccc(cc1)C/C(=C/[C@@:20](O)([O-:10])[Cl:21])/O>>c1ccc(cc1)C/C(=C/[C@@:20](=[O:10])O)/O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)C/C(=C/[C@@](O)([O-:10])Cl)/O>>[H:20][O:10][C@@](/C=C(/Cc(=c[c:21]=[cH:22])c=[cH-:23])\O)(O)Cl 10=20;20,21=21,22;22,23=23
9691

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C@:1]([O-:2])([O:13][H:23])[Cl:3])/[O:14][H:24])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tsigma\t10\t2; 11\tpi\t12\t2')
n_O > σ^*_C-Cl c1ccc(cc1)C/C(=C/[C@@:20](O)([O-:10])[Cl:21])/O>>c1ccc(cc1)C/C(=C/[C@@:20](=[O:10])O)/O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=C [H:20][CH:21](c1ccccc1)/[C:22](=[CH:23]/[C@@](O)([O-:10])Cl)/O>>[H:20][O:10][C@@]([CH-:23][C:22](=[CH:21]c1ccccc1)O)(O)Cl 10=20;20,21=21,22;22,23=23
9691

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C@:1]([O-:2])([O:13][H:23])[Cl:3])/[O:14][H:24])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t13\t2')
n_O > σ^*_C-Cl c1ccc(cc1)C/C(=C/[C@@:20](O)([O-:10])[Cl:21])/O>>c1ccc(cc1)C/C(=C/[C@@:20](=[O:10])O)/O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@@:20]([OH:21])([O-:10])Cl)/O>>c1ccc(cc1)C/C(=C/[C@:20](=[O:10])Cl)/O.[OH-:21] 10=20;20,21=21
9691

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C@:1]([O-:2])([O:13][H:23])[Cl:3])/[O:14][H:24])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tpi\t12\t2; 1\tsigma\t13\t2')
n_O > σ^*_C-Cl c1ccc(cc1)C/C(=C/[C@@:20](O)([O-:10])[Cl:21])/O>>c1ccc(cc1)C/C(=C/[C@@:20](=[O:10])O)/O.[Cl-:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-O c1ccc(cc1)C/[C:20](=[CH:21]/[C@@:22]([OH:23])([O-:10])Cl)/O>>c1ccc(cc1)C[C:20]2([CH:21]=[C@:22]([O:10]2)Cl)O.[OH-:23] 10=20;20,21=21,22;22,23=23
9691

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C@:1]([O-:2])([O:13][H:23])[Cl:3])/[O:14][H:24])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t6\t2')
n_O > σ^*_C-Cl c1ccc(cc1)C/C(=C/[C@@:20](O)([O-:10])[Cl:21])/O>>c1ccc(cc1)C/C(=C/[C@@:20](=[O:10])O)/O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccccc1C/C(=C/[C@@](O)([O-:10])Cl)/O>>[H:20][O:10][C@@](/C=C(/Cc1cccc[c-:21]1)\O)(O)Cl 10=20;20,21=21
9691

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C@:1]([O-:2])([O:13][H:23])[Cl:3])/[O:14][H:24])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)C/C(=C/[C@@:20](O)([O-:10])[Cl:21])/O>>c1ccc(cc1)C/C(=C/[C@@:20](=[O:10])O)/O.[Cl-:21] 10=20;20,21=21
σ_C:C > σ^*_C-Cl c1cc[c:10]([cH:11]c1)C/C(=C/[C@@:20](O)([O-])[Cl:21])/O>>c1cc[c:10]2([cH+:11]c1)CC(=C[C@:20]2(O)[O-])O.[Cl-:21] 10,11=10,20;20,21=21
9691

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C@:1]([O-:2])([O:13][H:23])[Cl:3])/[O:14][H:24])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tpi\t9\t2; 8\tpi\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)C/C(=C/[C@@:20](O)([O-:10])[Cl:21])/O>>c1ccc(cc1)C/C(=C/[C@@:20](=[O:10])O)/O.[Cl-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-Cl [cH:10]1[cH:11][cH:12][c:13](cc1)C/C(=C/[C@@:20](O)([O-])[Cl:21])/O>>[cH:11]=[cH:12].c1c[c+:13]C/C(=C/[C@:20]([cH:10]1)(O)[O-])/O.[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
9691

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C@:1]([O-:2])([O:13][H:23])[Cl:3])/[O:14][H:24])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)C/C(=C/[C@@:20](O)([O-:10])[Cl:21])/O>>c1ccc(cc1)C/C(=C/[C@@:20](=[O:10])O)/O.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH:10](c1ccccc1)/C(=C/[C@@:20](O)([O-])[Cl:21])/O>>[H+:11].c1ccc(cc1)[CH:10]2C(=C[C@:20]2(O)[O-])O.[Cl-:21] 10,11=10,20;20,21=21
9691

---

[H:15][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:16])[H:17])[C:10]([H:20])([H:21])/[C:11](=[C:12](\[H:22])/[C@:1]([O-:2])([O:13][H:23])[Cl:3])/[O:14][H:24])[H:18])[H:19]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('24\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl c1ccc(cc1)C/C(=C/[C@@:20](O)([O-:10])[Cl:21])/O>>c1ccc(cc1)C/C(=C/[C@@:20](=[O:10])O)/O.[Cl-:21] 10=20;20,21=21
σ_H-O > σ^*_C-Cl [H:10][O:11]/C(=C\[C@@:20](O)([O-])[Cl:21])/Cc1ccccc1>>[H:10][C@@:20](/C=C(/Cc1ccccc1)\[O+:11])(O)[O-].[Cl-:21] 10,11=10,20;20,21=21
9691

---

[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:14](=[O:15])[O:13][C:1](=[O:2])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t9\t2; 3\tsigma\t23\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2)/O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][c:22]1ccc(c[c:21]1[H:20])C/C(=C/C(=O)OC(=O)c2ccccc2)/O.[OH-:10]>>[H-:23].[H:20][OH:10].c1ccc(cc1)C(=O)OC(=O)/C=C(/Cc2cc[c:22][c:21]c2)\O 10=20;20,21=21,22;22,23=23
9694

---

[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:14](=[O:15])[O:13][C:1](=[O:2])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tpi\t6\t2; 7\tsigma\t10\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2)/O 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C c1cc[c:22]([cH:21][cH:20]1)[CH2:23]/C(=C/C(=O)OC(=O)c2ccccc2)/O.[OH-:10]>>[cH:21]=[c:22]c=cc=[cH:20][OH:10].[CH2-:23]/C(=C/C(=O)OC(=O)c1ccccc1)/O 10=20;20,21=21,22;22,23=23
9694

---

[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:14](=[O:15])[O:13][C:1](=[O:2])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '30\tsigma\t12\t2; 11\tsigma\t22\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2)/O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20]/[C:21](=[C:22](\Cc1ccccc1)/[OH:23])/C(=O)OC(=O)c2ccccc2.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C[C:22]#[C:21]C(=O)OC(=O)c2ccccc2.[OH-:23] 10=20;20,21=21,22;22,23=23
9694

---

[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:14](=[O:15])[O:13][C:1](=[O:2])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '11\tpi\t12\t2; 1\tsigma\t13\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2)/O 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-O c1ccc(cc1)C/[C:20](=[CH:21]/[C:22](=O)[O:23]C(=O)c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C[C:20]([CH:21]=[C:22]=O)(O)[OH:10].c1ccc(cc1)C(=O)[O-:23] 10=20;20,21=21,22;22,23=23
9694

---

[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:14](=[O:15])[O:13][C:1](=[O:2])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '34\tsigma\t20\t2; 19\tsigma\t18\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2)/O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)C(=O)OC(=O)/C=C(/Cc2ccccc2)\O.[OH-:10]>>[H:20][OH:10].[cH-:23]1[cH:22][c:21]cc(c1)C(=O)OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21,22;22,23=23
9694

---

[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:14](=[O:15])[O:13][C:1](=[O:2])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2)/O 10=20;20,21=21
σ_C:C > π^*_C=O [cH:11]1ccc(c[cH:10]1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-]>>c1ccc(cc1)C(=O)O[C:20]2(C=C(Cc3cc[cH+:11][cH:10]2c3)O)[O-:21].[OH-] 10,11=10,20;20,21=21
9694

---

[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:14](=[O:15])[O:13][C:1](=[O:2])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tpi\t3\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2)/O 10=20;20,21=21
π_C-C > π^*_C=O [cH:11]1[cH:10]cc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-]>>[cH+:11]=cc=c1c[cH:10][C:20](C=C(C1)O)([O-:21])OC(=O)c2ccccc2.[OH-] 10,11=10,20;20,21=21
9694

---

[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:14](=[O:15])[O:13][C:1](=[O:2])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t7\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2)/O 10=20;20,21=21
σ_C-C > π^*_C=O c1cc[c:11](cc1)[CH2:10]/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-]>>c1cc[c+:11]cc1.c1ccc(cc1)C(=O)O[C:20]2([CH2:10]C(=C2)O)[O-:21].[OH-] 10,11=10,20;20,21=21
9694

---

[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:14](=[O:15])[O:13][C:1](=[O:2])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('37\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2)/O 10=20;20,21=21
σ_H-O > π^*_C=O [H:10][O-:11].c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O>>[H:10][C:20](/C=C(/Cc1ccccc1)\O)([O-:21])OC(=O)c2ccccc2.[O:11] 10,11=10,20;20,21=21
9694

---

[H:10033][c:10019]1[c:10020]([c:10021]([c:10016]([c:10017]([c:10018]1[H:10032])[H:10031])[C:10014](=[O:10015])[O:10013][C:10001](=[O:10002])/[C:10012](=[C:10011](/[C:10010]([H:10028])([H:10029])[c:10007]2[c:10008]([c:10009]([c:10003]([c:10004]([c:10006]2[H:10025])[H:10024])[H:10023])[H:10027])[H:10026])\[O:10022][H:10036])/[H:10030])[H:10035])[H:10034].[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:14](=[O:15])[O:13][C:1](=[O:2])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/C(=O)OC(=O)c2ccccc2)/O.c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/C(=O)OC(=O)c2ccccc2)/O.c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2)/O 10=20;20,21=21
n_O > π^*_C=O c1ccc(cc1)C/C(=C/C(=[O:10])OC(=O)c2ccccc2)/O.c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-]>>c1ccc(cc1)C/C(=C/C(=[O+:10][C:20](/C=C(/Cc2ccccc2)\O)([O-:21])OC(=O)c3ccccc3)OC(=O)c4ccccc4)/O.[OH-] 10=20;20,21=21
9696

---

[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:1](=[O:2])[O:15][C:13](=[O:14])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsigma\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/C(=O)O[C:20](c2ccccc2)([OH:10])[O-:21])/O 10=20;20,21=21
σ_C:C > π^*_C=O c1[cH:11][cH:10]c(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.[OH-]>>c1ccc(cc1)[C:20]2([cH:10]3[cH+:11]cccc3C/C(=C/C(=O)O2)/O)[O-:21].[OH-] 10,11=10,20;20,21=21
9697

---

[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:1](=[O:2])[O:15][C:13](=[O:14])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('16\tsigma\t17\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/C(=O)O[C:20](c2ccccc2)([OH:10])[O-:21])/O 10=20;20,21=21
σ_C:C > π^*_C=O c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])[c:10]2cccc[cH:11]2)/O.[OH-]>>c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[c:10]2cccc[cH+:11]2)[O-:21])/O.[OH-] 10,11=10,20;20,21=21
9697

---

[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:14](=[O:15])[O:13][C:1](=[O:2])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '9\tpi\t3\t2; 4\tpi\t6\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2)/O 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C [cH:21]1[cH:20]cc([cH:23][cH:22]1)C/C(=C/C(=O)OC(=O)c2ccccc2)/O.[OH-:10]>>[cH-:23]=c(c=[cH:20][OH:10])C/C(=C/C(=O)OC(=O)c1ccccc1)/O.[cH:21]=[cH:22] 10=20;20,21=21,22;22,23=23
9699

---

[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:14](=[O:15])[O:13][C:1](=[O:2])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '7\tsigma\t10\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2)/O 10=20;20,21=21
n_O > σ^*_C-C c1cc[c:20](cc1)[CH2:21]/C(=C/C(=O)OC(=O)c2ccccc2)/O.[OH-:10]>>[CH2-:21]/C(=C/C(=O)OC(=O)c1ccccc1)/O.c1cc[c:20](cc1)[OH:10] 10=20;20,21=21
9699

---

[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:14](=[O:15])[O:13][C:1](=[O:2])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t6\t2; 7\tsigma\t10\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2)/O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[CH2:23]/C(=C/C(=O)OC(=O)c2ccccc2)/O.[OH-:10]>>[H:20][OH:10].[CH2-:23]/C(=C/C(=O)OC(=O)c1ccccc1)/O.c1cc[c:21][c:22]c1 10=20;20,21=21,22;22,23=23
9699

---

[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:14](=[O:15])[O:13][C:1](=[O:2])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 10\tsigma\t11\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2)/O 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C c1c[cH:20][c:21](cc1)[CH2:22]/[C:23](=C/C(=O)OC(=O)c2ccccc2)/O.[OH-:10]>>[CH2:22]=[c:21]=cc=cc=[cH:20][OH:10].c1ccc(cc1)C(=O)OC(=O)/C=[C-:23]/O 10=20;20,21=21,22;22,23=23
9699

---

[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:14](=[O:15])[O:13][C:1](=[O:2])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '35\tsigma\t21\t2; 16\tsigma\t17\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2)/O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1C(=O)OC(=O)/C=C(/Cc2ccccc2)\O.[OH-:10]>>[H:20][OH:10].[cH-:23]1[cH]cc[c:21][c:22]1C(=O)OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21,22;22,23=23
9699

---

[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:14](=[O:15])[O:13][C:1](=[O:2])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t7\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2)/O 10=20;20,21=21
π_C-C > π^*_C=O c1c[cH:10][c:11](cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-]>>c1cc[c+:11]C/C(=C/[C:20]([cH:10]c1)([O-:21])OC(=O)c2ccccc2)/O.[OH-] 10,11=10,20;20,21=21
9699

---

[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:14](=[O:15])[O:13][C:1](=[O:2])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2)/O 10=20;20,21=21
σ_C-O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])[O:11][C:10](=O)c2ccccc2)/O.[OH-]>>c1ccc(cc1)C/C(=C/[C:20]([C:10](=O)c2ccccc2)([O-:21])[O+:11])/O.[OH-] 10,11=10,20;20,21=21
9699

---

[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:1](=[O:2])[O:15][C:13](=[O:14])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tpi\t11\t2; 10\tsigma\t7\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/C(=O)O[C:20](c2ccccc2)([OH:10])[O-:21])/O 10=20;20,21=21
σ_C-C > π_C=C > π^*_C=O c1cc[c:13](cc1)[CH2:12]/[C:11](=[CH:10]/C(=O)O[C:20](=[O:21])c2ccccc2)/O.[OH-]>>[CH2:12]=[C:11]([CH:10]1C(=O)O[C:20]1(c2ccccc2)[O-:21])O.c1cc[c+:13]cc1.[OH-] 10,11=10,20;12,13=11,12;20,21=21
9702

---

[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:1](=[O:2])[O:15][C:13](=[O:14])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('17\tsigma\t16\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/C(=O)O[C:20](c2ccccc2)([OH:10])[O-:21])/O 10=20;20,21=21
σ_C:C > π^*_C=O c1ccc(cc1)C/C(=C/C(=O)O[C:20](=[O:21])[c:11]2cccc[cH:10]2)/O.[OH-]>>c1ccc(cc1)C/C(=C/C(=O)O[C:20]2([cH:10]3[c+:11]2cccc3)[O-:21])/O.[OH-] 10,11=10,20;20,21=21
9702

---

[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tpi\t21\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@:20](=[O:10])O)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C c1ccc(cc1)C/C(=C/[C@](O)([O-:10])OC(=O)[c:20]2[cH:21]cccc2)/O>>[cH-:21]=cc=cc=[c:20]1C(=O)O[C@@]([O:10]1)(/C=C(/Cc2ccccc2)\O)O 10=20;20,21=21
9704

---

[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '33\tsigma\t18\t2; 17\tsigma\t32\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@:20](=[O:10])O)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][c:21]1cccc([c:22]1[H:23])C(=O)O[C@@](/C=C(/Cc2ccccc2)\O)(O)[O-:10]>>[H-:23].[H:20][O:10][C@](/C=C(/Cc1ccccc1)\O)(O)OC(=O)c2ccc[c:21][c:22]2 10=20;20,21=21,22;22,23=23
9704

---

[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t33\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@:20](=[O:10])O)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cccc(c1)C(=O)O[C@@](/C=C(/Cc2ccccc2)\O)(O)[O-:10]>>[H-:21].c1ccc(cc1)C/C(=C/[C@@]2([O:10][c:20]3cccc(c3)C(=O)O2)O)/O 10=20;20,21=21
9704

---

[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tpi\t21\t2; 20\tsigma\t35\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@:20](=[O:10])O)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)C(=O)O[C@@](/C=C(/Cc2ccccc2)\O)(O)[O-:10]>>[H-:23].[cH:21]=[c:22]c=cc=[c:20]1C(=O)O[C@@]([O:10]1)(/C=C(/Cc2ccccc2)\O)O 10=20;20,21=21,22;22,23=23
9704

---

[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '21\tpi\t16\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@:20](=[O:10])O)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C c1ccc(cc1)C/C(=C/[C@](O)([O-:10])OC(=O)[c:21]2[cH:20]cccc2)/O>>c1cc[c-:21]C(=O)O[C@@]([O:10][cH:20]c1)(/C=C(/Cc2ccccc2)\O)O 10=20;20,21=21
9704

---

[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tpi\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@:20](=[O:10])O)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O c1ccc([cH:10][cH:11]1)C/C(=C/[C@:20](O)([O-])[O:21]C(=O)c2ccccc2)/O>>[cH+:11]=cc=cc1[cH:10][C@:20](C=C(C1)O)(O)[O-].c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
9704

---

[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('15\tpi\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@:20](=[O:10])O)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_O=C > σ^*_C-O c1ccc(cc1)C/C(=C/[C@:20](O)([O-])[O:21][C:11](=[O:10])c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@@:20](O)([O-])[O:10][C+:11](c2ccccc2)[O-:21])/O 10,11=10,20;20,21=21
9704

---

[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('19\tsigma\t34\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@:20](=[O:10])O)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][c:10]1ccc(cc1)C(=O)[O:21][C@@:20](/C=C(/Cc2ccccc2)\O)(O)[O-]>>[H+:11].c1ccc(cc1)C/C(=C/[C@@:20]([c:10]2ccc(cc2)C(=O)[O-:21])(O)[O-])/O 10,11=10,20;20,21=21
9704

---

[H:10034][c:10019]1[c:10020]([c:10021]([c:10016]([c:10017]([c:10018]1[H:10033])[H:10032])[C:10014](=[O:10015])[O:10003][C@:10001](/[C:10012](=[C:10011](/[C:10010]([H:10028])([H:10029])[c:10007]2[c:10008]([c:10009]([c:10004]([c:10005]([c:10006]2[H:10025])[H:10024])[H:10023])[H:10027])[H:10026])\[O:10022][H:10037])/[H:10030])([O-:10002])[O:10013][H:10031])[H:10036])[H:10035].[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10012\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@](O)([O-])OC(=O)c2ccccc2)/O.c1ccc(cc1)C/C(=C/[C@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@:20](=[O:10])O)/O.c1ccc(cc1)C/C(=C/[C@](O)([O-])OC(=O)c2ccccc2)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O c1ccc(cc1)C/C(=[CH:11]/[C@:10](O)([O-])OC(=O)c2ccccc2)/O.c1ccc(cc1)C/C(=C/[C@:20](O)([O-])[O:21]C(=O)c2ccccc2)/O>>[H]/[C+:11]=C(/Cc1ccccc1)\O.c1ccc(cc1)C/C(=C/[C@@:20]([C@:10](O)([O-])OC(=O)c2ccccc2)(O)[O-])/O.c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
9706

---

[H:10034][c:10019]1[c:10020]([c:10021]([c:10016]([c:10017]([c:10018]1[H:10033])[H:10032])[C:10014](=[O:10015])[O:10003][C@:10001](/[C:10012](=[C:10011](/[C:10010]([H:10028])([H:10029])[c:10007]2[c:10008]([c:10009]([c:10004]([c:10005]([c:10006]2[H:10025])[H:10024])[H:10023])[H:10027])[H:10026])\[O:10022][H:10037])/[H:10030])([O-:10002])[O:10013][H:10031])[H:10036])[H:10035].[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10011\tpi\t10012\t2; 10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@](O)([O-])OC(=O)c2ccccc2)/O.c1ccc(cc1)C/C(=C/[C@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@:20](=[O:10])O)/O.c1ccc(cc1)C/C(=C/[C@](O)([O-])OC(=O)c2ccccc2)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-O > π_C=C > σ^*_C-O c1ccc(cc1)C/[C:10](=[CH:11]/[C@:12](O)([O-:13])OC(=O)c2ccccc2)/O.c1ccc(cc1)C/C(=C/[C@:20](O)([O-])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@@:20]([C:10](Cc2ccccc2)([CH:11]=[C@:12](O)OC(=O)c3ccccc3)O)(O)[O-])/O.c1ccc(cc1)C(=O)[O-:21].[O:13] 10,11=10,20;12,13=11,12;20,21=21
9706

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C:20](=O)[OH:21])/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20](=O)[OH:10])/O.[OH-:21] 10=20;20,21=21
9707

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '22\tsigma\t13\t2; 12\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)C/C(=C/C(=O)O)/O.[OH-:10]>>[H:20][OH:10].[cH-:23]1[cH:22][c:21]cc(c1)C/C(=C/C(=O)O)/O 10=20;20,21=21,22;22,23=23
9707

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '21\tsigma\t12\t2; 13\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]c(cc1)C/C(=C/C(=O)O)/O.[OH-:10]>>[H:20][OH:10].[cH-:23]1[cH:22][c:21]ccc1C/C(=C/C(=O)O)/O 10=20;20,21=21,22;22,23=23
9707

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('1\tsigma\t6\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][C:10](=O)/[CH:11]=C(/Cc1ccccc1)\O.[OH-]>>[H]/[C+:11]=C(/Cc1ccccc1)\O.[H:20][C:10](=O)[O-:21].[OH-] 10,11=10,20;20,21=21
9707

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('14\tpi\t9\t2; 8\tsigma\t7\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_C-C > π_C-C > σ^*_H-O [H:20][O:21]C(=O)/C=[C:13](/[CH2:12][c:11]1[cH:10]cccc1)\O.[OH-]>>[H:20][cH:10]=cc=cc=[c:11]=[CH2:12].C(=[C+:13]/O)\C(=O)[O-:21].[OH-] 10,11=10,20;12,13=11,12;20,21=21
9707

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('14\tpi\t9\t2; 10\tpi\t11\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
π_C-C > π_C-C > σ^*_H-O [H:20][O:21]C(=O)/C=C(/C[c:11]1[cH:10]cc[cH:13][cH:12]1)\O.[OH-]>>[H:20][cH:10]=cc=[cH+:13].[cH:12]=[c:11]C/C(=C/C(=O)[O-:21])/O.[OH-] 10,11=10,20;12,13=11,12;20,21=21
9707

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('11\tsigma\t12\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1cc[cH:11][cH:10]c1)\O.[OH-]>>[H:20][cH:10]1cc(cc[cH+:11]1)C/C(=C/C(=O)[O-:21])/O.[OH-] 10,11=10,20;20,21=21
9707

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('14\tpi\t9\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O:21]C(=O)/C=C(/C[c:11]1[cH:10]cccc1)\O.[OH-]>>[H:20][cH:10]=cc=cc=[c+:11]C/C(=C/C(=O)[O-:21])/O.[OH-] 10,11=10,20;20,21=21
9707

---

[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '21\tpi\t16\t2; 14\tpi\t15\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@@:20](=[O:10])O)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C=O c1ccc(cc1)C/C(=C/[C@@](O)([O-:10])O[C:22](=[O:23])[c:21]2[cH:20]cccc2)/O>>c1cc[c:21]=[C:22](O[C@]([O:10][cH:20]c1)(/C=C(/Cc2ccccc2)\O)O)[O-:23] 10=20;20,21=21,22;22,23=23
9710

---

[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '19\tsigma\t18\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@@:20](=[O:10])O)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C:C c1ccc(cc1)C/C(=C/[C@@](O)([O-:10])OC(=O)c2cc[cH:20][cH:21]c2)/O>>[cH-:21]1cc2cc[cH:20]1[O:10][C@@](OC2=O)(/C=C(/Cc3ccccc3)\O)O 10=20;20,21=21
9710

---

[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tpi\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@@:20](=[O:10])O)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O [cH:10]1[cH:11]cc(cc1)C/C(=C/[C@@:20](O)([O-])[O:21]C(=O)c2ccccc2)/O>>[cH+:11]=cc1cc[cH:10][C@@:20](/C=C(/C1)\O)(O)[O-].c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
9710

---

[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t4\t2; 5\tpi\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@@:20](=[O:10])O)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-O [cH:11]1[cH:10]cc([cH:13][cH:12]1)C/C(=C/[C@@:20](O)([O-])[O:21]C(=O)c2ccccc2)/O>>[cH:11]=[cH:12].[cH+:13]=c1c[cH:10][C@@:20](C=C(C1)O)(O)[O-].c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
9710

---

[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t24\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@@:20](=[O:10])O)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][c:10]1cccc(c1)C/C(=C/[C@@:20](O)([O-])[O:21]C(=O)c2ccccc2)/O>>[H+:11].c1ccc(cc1)C(=O)[O-:21].c1cc2c[c:10](c1)[C@@:20](C=C(C2)O)(O)[O-] 10,11=10,20;20,21=21
9710

---

[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tpi\t9\t2; 8\tsigma\t26\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@@:20](=[O:10])O)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_C-O [H:13][c:12]1[cH:11][cH:10]ccc1C/C(=C/[C@@:20](O)([O-])[O:21]C(=O)c2ccccc2)/O>>[H+:13].[cH:11]=[c:12]c1cc[cH:10][C@@:20](/C=C(/C1)\O)(O)[O-].c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
9710

---

[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tpi\t7\t2; 10\tsigma\t28\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@@:20](=[O:10])O)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_C-O [H:13][CH:12]([c:11]1[cH:10]cccc1)/C(=C/[C@@:20](O)([O-])[O:21]C(=O)c2ccccc2)/O>>[H+:13].c1cc[c:11]=[CH:12]/C(=C/[C@:20]([cH:10]c1)(O)[O-])/O.c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
9710

---

[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('21\tpi\t16\t2; 14\tpi\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@@:20](=[O:10])O)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C=O > π_C-C > σ^*_C-O c1ccc(cc1)C/C(=C/[C@@:20](O)([O-])[O:21][C:12](=[O:13])[c:11]2[cH:10]cccc2)/O>>c1ccc(cc1)C/C(=C/[C@:20]([cH:10]=cc=cc=[c:11]=[C:12]([O-:21])[O+:13])(O)[O-])/O 10,11=10,20;12,13=11,12;20,21=21
9710

---

[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('15\tpi\t14\t2; 16\tsigma\t17\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@@:20](=[O:10])O)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C:C > π_O=C > σ^*_C-O c1ccc(cc1)C/C(=C/[C@@:20](O)([O-])[O:21][C:11](=[O:10])[c:12]2cccc[cH:13]2)/O>>c1ccc(cc1)C/C(=C/[C@:20](O)([O-])[O:10][C:11](=[c:12]2cccc[cH+:13]2)[O-:21])/O 10,11=10,20;12,13=11,12;20,21=21
9710

---

[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('18\tpi\t17\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@@:20](=[O:10])O)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O c1ccc(cc1)C/C(=C/[C@@:20](O)([O-])[O:21]C(=O)c2ccc[cH:10][cH:11]2)/O>>[cH+:11]=c(c=cc=[cH:10][C@@:20](/C=C(/Cc1ccccc1)\O)(O)[O-])C(=O)[O-:21] 10,11=10,20;20,21=21
9710

---

[H:10034][c:10019]1[c:10020]([c:10021]([c:10016]([c:10017]([c:10018]1[H:10033])[H:10032])[C:10014](=[O:10015])[O:10003][C@@:10001](/[C:10012](=[C:10011](/[C:10010]([H:10028])([H:10029])[c:10007]2[c:10008]([c:10009]([c:10004]([c:10005]([c:10006]2[H:10025])[H:10024])[H:10023])[H:10027])[H:10026])\[O:10022][H:10037])/[H:10030])([O-:10002])[O:10013][H:10031])[H:10036])[H:10035].[H:34][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:33])[H:32])[C:14](=[O:15])[O:3][C@@:1](/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:4]([c:5]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\[O:22][H:37])/[H:30])([O-:2])[O:13][H:31])[H:36])[H:35]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/[C@@](O)([O-])OC(=O)c2ccccc2)/O.c1ccc(cc1)C/C(=C/[C@@:20](O)([O-:10])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@@:20](=[O:10])O)/O.c1ccc(cc1)C/C(=C/[C@@](O)([O-])OC(=O)c2ccccc2)/O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O c1ccc(cc1)C/C(=C/[C@@:11](O)([O-])[O:10]C(=O)c2ccccc2)/O.c1ccc(cc1)C/C(=C/[C@@:20](O)([O-])[O:21]C(=O)c2ccccc2)/O>>c1ccc(cc1)C/C(=C/[C@+:11](O)[O-])/O.c1ccc(cc1)C/C(=C/[C@:20](O)([O-])[O:10]C(=O)c2ccccc2)/O.c1ccc(cc1)C(=O)[O-:21] 10,11=10,20;20,21=21
9712

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])/[C:11](=[C:12](\[H:30])/[C:13](=[O:14])[O:3][C@@:1]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:31])[H:32])[H:33])[H:34])[H:35])([O-:2])[O:21][H:36])/[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '25\tsigma\t6\t2; 5\tsigma\t4\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)[O:21][C@:20](c2ccccc2)(O)[O-:10])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)[C@@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]ccc1C/C(=C/C(=O)O[C@](c2ccccc2)(O)[O-:10])/O>>[H:20][O:10][C@@](c1ccccc1)(O)OC(=O)/C=C(/Cc2c[cH][cH-:23][cH:22][c:21]2)\O 10=20;20,21=21,22;22,23=23
9713

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])/[C:11](=[C:12](\[H:30])/[C:13](=[O:14])[O:3][C@@:1]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:31])[H:32])[H:33])[H:34])[H:35])([O-:2])[O:21][H:36])/[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '28\tsigma\t10\t2; 7\tsigma\t6\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)[O:21][C@:20](c2ccccc2)(O)[O-:10])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)[C@@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][CH:21]([c:22]1cccc[cH:23]1)/C(=C/C(=O)O[C@](c2ccccc2)(O)[O-:10])/O>>[H:20][O:10][C@@](c1ccccc1)(O)OC(=O)/C=C(/[CH:21]=[c:22]2[cH-:23]cccc2)\O 10=20;20,21=21,22;22,23=23
9713

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])/[C:11](=[C:12](\[H:30])/[C:13](=[O:14])[O:3][C@@:1]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:31])[H:32])[H:33])[H:34])[H:35])([O-:2])[O:21][H:36])/[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '26\tsigma\t8\t2; 9\tpi\t4\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)[O:21][C@:20](c2ccccc2)(O)[O-:10])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)[C@@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1C/C(=C/C(=O)O[C@](c2ccccc2)(O)[O-:10])/O>>[H:20][O:10][C@@](c1ccccc1)(O)OC(=O)/C=C(/Cc(=cc=[cH-:23])[c:21]=[cH:22])\O 10=20;20,21=21,22;22,23=23
9713

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])/[C:11](=[C:12](\[H:30])/[C:13](=[O:14])[O:3][C@@:1]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:31])[H:32])[H:33])[H:34])[H:35])([O-:2])[O:21][H:36])/[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tpi\t8\t2; 9\tsigma\t27\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)[O:21][C@:20](c2ccccc2)(O)[O-:10])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)[C@@:20](=[O:10])O 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)C/C(=C/C(=O)O[C@](c2ccccc2)(O)[O-:10])/O>>[H-:23].[cH:21]=[c:22]c=cc=[c:20]1C/C(=C/C(=O)O[C@]([O:10]1)(c2ccccc2)O)/O 10=20;20,21=21,22;22,23=23
9713

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])/[C:11](=[C:12](\[H:30])/[C:13](=[O:14])[O:3][C@@:1]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:31])[H:32])[H:33])[H:34])[H:35])([O-:2])[O:21][H:36])/[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '28\tsigma\t10\t2; 11\tsigma\t22\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)[O:21][C@:20](c2ccccc2)(O)[O-:10])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)[C@@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](c1ccccc1)/[C:22](=C/C(=O)O[C@](c2ccccc2)(O)[O-:10])/[OH:23]>>[H:20][O:10][C@@](c1ccccc1)(O)OC(=O)C=[C:22]=[CH:21]c2ccccc2.[OH-:23] 10=20;20,21=21,22;22,23=23
9713

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])/[C:11](=[C:12](\[H:30])/[C:13](=[O:14])[O:3][C@@:1]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:31])[H:32])[H:33])[H:34])[H:35])([O-:2])[O:21][H:36])/[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tpi\t20\t2; 19\tsigma\t34\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)[O:21][C@:20](c2ccccc2)(O)[O-:10])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)[C@@:20](=[O:10])O 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)[C@@](O)([O-:10])OC(=O)/C=C(/Cc2ccccc2)\O>>[H-:23].[cH:21]=[c:22]c=cc=[c:20]1[C@]([O:10]1)(O)OC(=O)/C=C(/Cc2ccccc2)\O 10=20;20,21=21,22;22,23=23
9713

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])/[C:11](=[C:12](\[H:30])/[C:13](=[O:14])[O:3][C@@:1]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:31])[H:32])[H:33])[H:34])[H:35])([O-:2])[O:21][H:36])/[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t28\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)[O:21][C@:20](c2ccccc2)(O)[O-:10])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)[C@@:20](=[O:10])O 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](c1ccccc1)/C(=C/C(=O)[O:21][C@:20](c2ccccc2)(O)[O-])/O>>[H+:11].c1ccc(cc1)[CH:10](/C(=C/C(=O)[O-:21])/O)[C@@:20](c2ccccc2)(O)[O-] 10,11=10,20;20,21=21
9713

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])/[C:11](=[C:12](\[H:30])/[C:13](=[O:14])[O:3][C@@:1]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:31])[H:32])[H:33])[H:34])[H:35])([O-:2])[O:21][H:36])/[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('20\tsigma\t19\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)[O:21][C@:20](c2ccccc2)(O)[O-:10])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)[C@@:20](=[O:10])O 10=20;20,21=21
σ_C:C > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)[O:21][C@:20](c2[cH:10][cH:11]ccc2)(O)[O-])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1c[cH+:11][cH:10]2c(c1)[C@:20]2(O)[O-] 10,11=10,20;20,21=21
9713

---

[H:10023][c:10004]1[c:10009]([c:10008]([c:10007]([c:10006]([c:10005]1[H:10024])[H:10025])[C:10010]([H:10028])([H:10029])/[C:10011](=[C:10012](\[H:10030])/[C:10013](=[O:10014])[O:10003][C@@:10001]([c:10015]2[c:10020]([c:10019]([c:10018]([c:10017]([c:10016]2[H:10031])[H:10032])[H:10033])[H:10034])[H:10035])([O-:10002])[O:10021][H:10036])/[O:10022][H:10037])[H:10026])[H:10027].[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])/[C:11](=[C:12](\[H:30])/[C:13](=[O:14])[O:3][C@@:1]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:31])[H:32])[H:33])[H:34])[H:35])([O-:2])[O:21][H:36])/[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10013\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)O[C@](c2ccccc2)(O)[O-])/O.c1ccc(cc1)C/C(=C/C(=O)[O:21][C@:20](c2ccccc2)(O)[O-:10])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)C/C(=C/C(=O)O[C@](c2ccccc2)(O)[O-])/O.c1ccc(cc1)[C@@:20](=[O:10])O 10=20;20,21=21
σ_O-C > σ^*_C-O c1ccc(cc1)C/C(=C/[C:11](=O)[O:10][C@](c2ccccc2)(O)[O-])/O.c1ccc(cc1)C/C(=C/C(=O)[O:21][C@:20](c2ccccc2)(O)[O-])/O>>c1ccc(cc1)C/C(=C/[C+:11]=O)/O.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)[C@@](O)([O-])[O:10][C@@:20](c2ccccc2)(O)[O-] 10,11=10,20;20,21=21
9715

---

[H:10023][c:10004]1[c:10009]([c:10008]([c:10007]([c:10006]([c:10005]1[H:10024])[H:10025])[C:10010]([H:10028])([H:10029])/[C:10011](=[C:10012](\[H:10030])/[C:10013](=[O:10014])[O:10003][C@@:10001]([c:10015]2[c:10020]([c:10019]([c:10018]([c:10017]([c:10016]2[H:10031])[H:10032])[H:10033])[H:10034])[H:10035])([O-:10002])[O:10021][H:10036])/[O:10022][H:10037])[H:10026])[H:10027].[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])/[C:11](=[C:12](\[H:30])/[C:13](=[O:14])[O:3][C@@:1]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:31])[H:32])[H:33])[H:34])[H:35])([O-:2])[O:21][H:36])/[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)O[C@](c2ccccc2)(O)[O-])/O.c1ccc(cc1)C/C(=C/C(=O)[O:21][C@:20](c2ccccc2)(O)[O-:10])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)C/C(=C/C(=O)O[C@](c2ccccc2)(O)[O-])/O.c1ccc(cc1)[C@@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)[O:10][C@](c2ccccc2)(O)[O-])/O.c1ccc(cc1)C/C(=C/C(=O)[O:21][C@:20](c2ccccc2)(O)[O-])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)C/C(=C/C(=O)[O+:10]([C@](c2ccccc2)(O)[O-])[C@@:20](c3ccccc3)(O)[O-])/O 10=20;20,21=21
9715

---

[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:13])[H:12])[C:1](=[O:2])[O:3][H:4])[H:16])[H:15].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O c1ccc(cc1)[C:20](=O)[OH:21].[OH-:10]>>c1ccc(cc1)[C:20](=O)[OH:10].[OH-:21] 10=20;20,21=21
9716

---

[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:13])[H:12])[C:1](=[O:2])[O:3][H:4])[H:16])[H:15].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C:C [cH:21]1ccc(c[cH:20]1)C(=O)O.[OH-:10]>>[cH-:21]1ccc(c[cH:20]1[OH:10])C(=O)O 10=20;20,21=21
9716

---

[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:13])[H:12])[C:1](=[O:2])[O:3][H:4])[H:16])[H:15].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('7\tsigma\t6\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O:21]C(=O)[c:11]1cccc[cH:10]1.[OH-]>>[H:20][cH:10]1cccc[c+:11]1C(=O)[O-:21].[OH-] 10,11=10,20;20,21=21
9716

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])/[C:11](=[C:12](\[H:30])/[C:13](=[O:14])[O:3][C@:1]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:31])[H:32])[H:33])[H:34])[H:35])([O-:2])[O:21][H:36])/[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '27\tsigma\t9\t2; 4\tsigma\t5\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)C/C(=C/C(=O)O[C@@](c2ccccc2)(O)[O-:10])/O>>[H:20][O:10][C@](c1ccccc1)(O)OC(=O)/C=C(/Cc2c[cH-:23][cH:22][c:21]c2)\O 10=20;20,21=21,22;22,23=23
9719

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])/[C:11](=[C:12](\[H:30])/[C:13](=[O:14])[O:3][C@:1]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:31])[H:32])[H:33])[H:34])[H:35])([O-:2])[O:21][H:36])/[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tpi\t5\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
n_O > π^*_C-C c1ccc([cH:20][cH:21]1)C/C(=C/C(=O)O[C@@](c2ccccc2)(O)[O-:10])/O>>[cH-:21]=cc=cc1[cH:20][O:10][C@](OC(=O)/C=C(/C1)\O)(c2ccccc2)O 10=20;20,21=21
9719

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])/[C:11](=[C:12](\[H:30])/[C:13](=[O:14])[O:3][C@:1]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:31])[H:32])[H:33])[H:34])[H:35])([O-:2])[O:21][H:36])/[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tpi\t8\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
n_O > π^*_C-C c1c[cH:21][c:20](cc1)C/C(=C/C(=O)O[C@@](c2ccccc2)(O)[O-:10])/O>>[cH-:21]=cc=cc=[c:20]1C/C(=C/C(=O)O[C@@]([O:10]1)(c2ccccc2)O)/O 10=20;20,21=21
9719

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])/[C:11](=[C:12](\[H:30])/[C:13](=[O:14])[O:3][C@:1]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:31])[H:32])[H:33])[H:34])[H:35])([O-:2])[O:21][H:36])/[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '13\tpi\t14\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])O[C@@](c2ccccc2)(O)[O-:10])/O>>c1ccc(cc1)C/C(=C/[C:20]2(O[C@@]([O:10]2)(c3ccccc3)O)[O-:21])/O 10=20;20,21=21
9719

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])/[C:11](=[C:12](\[H:30])/[C:13](=[O:14])[O:3][C@:1]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:31])[H:32])[H:33])[H:34])[H:35])([O-:2])[O:21][H:36])/[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tpi\t19\t2; 20\tpi\t15\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C c1ccc(cc1)C/C(=C/C(=O)O[C@@]([c:23]2[cH:22][cH:21][cH:20]cc2)(O)[O-:10])/O>>[cH:22]=[cH:21].c1ccc(cc1)C/C(=C/C(=O)O[C@@]2([c-:23]cc[cH:20][O:10]2)O)/O 10=20;20,21=21,22;22,23=23
9719

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])/[C:11](=[C:12](\[H:30])/[C:13](=[O:14])[O:3][C@:1]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:31])[H:32])[H:33])[H:34])[H:35])([O-:2])[O:21][H:36])/[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tpi\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
π_C-C > σ^*_C-O c1ccc([cH:10][cH:11]1)C/C(=C/C(=O)[O:21][C@@:20](c2ccccc2)(O)[O-])/O>>[cH+:11]=cc=cc(=[cH:10][C@:20](c1ccccc1)(O)[O-])C/C(=C/C(=O)[O-:21])/O 10,11=10,20;20,21=21
9719

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])/[C:11](=[C:12](\[H:30])/[C:13](=[O:14])[O:3][C@:1]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:31])[H:32])[H:33])[H:34])[H:35])([O-:2])[O:21][H:36])/[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t22\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
σ_C-O > σ^*_C-O c1ccc(cc1)C/[C:10](=C/C(=O)[O:21][C@@:20](c2ccccc2)(O)[O-])/[OH:11]>>c1ccc(cc1)C/[C:10](=C/C(=O)[O-:21])/[C@:20](c2ccccc2)(O)[O-].[OH+:11] 10,11=10,20;20,21=21
9719

---

[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])/[C:11](=[C:12](\[H:30])/[C:13](=[O:14])[O:3][C@:1]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:31])[H:32])[H:33])[H:34])[H:35])([O-:2])[O:21][H:36])/[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tpi\t13\t2; 12\tsigma\t30\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
σ_C-H > π_O=C > σ^*_C-O [H:13]/[C:12](=C(\Cc1ccccc1)/O)/[C:11](=[O:10])[O:21][C@@:20](c2ccccc2)(O)[O-]>>[H+:13].c1ccc(cc1)CC(=[C:12]=[C:11]([O-:21])[O:10][C@:20](c2ccccc2)(O)[O-])O 10,11=10,20;12,13=11,12;20,21=21
9719

---

[H:10023][c:10004]1[c:10009]([c:10008]([c:10007]([c:10006]([c:10005]1[H:10024])[H:10025])[C:10010]([H:10028])([H:10029])/[C:10011](=[C:10012](\[H:10030])/[C:10013](=[O:10014])[O:10003][C@:10001]([c:10015]2[c:10020]([c:10019]([c:10018]([c:10017]([c:10016]2[H:10031])[H:10032])[H:10033])[H:10034])[H:10035])([O-:10002])[O:10021][H:10036])/[O:10022][H:10037])[H:10026])[H:10027].[H:23][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:24])[H:25])[C:10]([H:28])([H:29])/[C:11](=[C:12](\[H:30])/[C:13](=[O:14])[O:3][C@:1]([c:15]2[c:20]([c:19]([c:18]([c:17]([c:16]2[H:31])[H:32])[H:33])[H:34])[H:35])([O-:2])[O:21][H:36])/[O:22][H:37])[H:26])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10016\tpi\t10015\t2; 10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)O[C@@](c2ccccc2)(O)[O-])/O.c1ccc(cc1)C/C(=C/C(=O)[O:21][C@@:20](c2ccccc2)(O)[O-:10])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)C/C(=C/C(=O)O[C@@](c2ccccc2)(O)[O-])/O.c1ccc(cc1)[C@:20](=[O:10])O 10=20;20,21=21
σ_C-O > π_C:C > σ^*_C-O c1ccc(cc1)C/C(=C/C(=O)O[C@@:12]([c:11]2cccc[cH:10]2)(O)[O-:13])/O.c1ccc(cc1)C/C(=C/C(=O)[O:21][C@@:20](c2ccccc2)(O)[O-])/O>>c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O.c1ccc(cc1)C/C(=C/C(=O)O[C@:12](=[c:11]2cccc[cH:10]2[C@:20](c3ccccc3)(O)[O-])O)/O.[O:13] 10,11=10,20;12,13=11,12;20,21=21
9721

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])O)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20](O)([OH:10])[O-:21])/O 10=20;20,21=21
9722

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tpi\t7\t2; 8\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-H [H:23][CH:22](c1ccccc1)/[C:21](=[CH:20]/C(=O)O)/O.[OH-:10]>>[H-:23].c1ccc(cc1)[CH:22]=[C:21]([CH:20](C(=O)O)[OH:10])O 10=20;20,21=21,22;22,23=23
9722

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '23\tsigma\t14\t2; 9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[CH2:23]/C(=C/C(=O)O)/O.[OH-:10]>>[H:20][OH:10].[CH2-:23]/C(=C/C(=O)O)/O.c1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
9722

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '21\tsigma\t12\t2; 11\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][c:21]1ccc(c[c:22]1[H:23])C/C(=C/C(=O)O)/O.[OH-:10]>>[H-:23].[H:20][OH:10].c1cc(c[c:22][c:21]1)C/C(=C/C(=O)O)/O 10=20;20,21=21,22;22,23=23
9722

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '24\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)O)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)O)/[O-:21] 10=20;20,21=21
9722

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('7\tpi\t6\t2; 1\tpi\t2\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
π_C=O > π_C=C > σ^*_H-O [H:20][O:21][C:12](=[O:13])/[CH:11]=[C:10](/Cc1ccccc1)\O.[OH-]>>[H:20][C:10](Cc1ccccc1)([CH:11]=[C:12]([O-:21])[O+:13])O.[OH-] 10,11=10,20;12,13=11,12;20,21=21
9722

---

[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22].[H:25][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('2\tpi\t1\t2; 6\tpi\t7\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
π_C=C > π_O=C > σ^*_H-O [H:20][O:21][C:11](=[O:10])/[CH:12]=[C:13](/Cc1ccccc1)\O.[OH-]>>[H:20][O:10][C:11](=[CH:12][C+:13](Cc1ccccc1)O)[O-:21].[OH-] 10,11=10,20;12,13=11,12;20,21=21
9722

---

[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])/[O:2][H:4])[H:27])[H:26].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '27\tsigma\t16\t2; 11\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1cccc[c:22]1[CH2:23]/C(=C/C(=O)OC)/O.[OH-:10]>>[H:20][OH:10].COC(=O)/C=C(/[CH2-:23])\O.c1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
9725

---

[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])/[O:2][H:4])[H:27])[H:26].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](c1ccccc1)/C(=C/C(=O)OC)/O.[OH-:10]>>[H:20][OH:10].COC(=O)/C=C(/[CH-:21]c1ccccc1)\O 10=20;20,21=21
9725

---

[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])/[O:2][H:4])[H:27])[H:26].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '24\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1cccc(c1)C/C(=C/C(=O)OC)/O.[OH-:10]>>[H:20][OH:10].COC(=O)/C=C(/Cc1ccc[c-:21]c1)\O 10=20;20,21=21
9725

---

[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])/[O:2][H:4])[H:27])[H:26].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('8\tsigma\t6\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]/C(=C\[C:11](=O)[O:10]C)/Cc1ccccc1.[OH-]>>[H:20][O:10]C.c1ccc(cc1)C/C(=C/[C+:11]=O)/[O-:21].[OH-] 10,11=10,20;20,21=21
9725

---

[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])/[O:2][H:4])[H:27])[H:26].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('11\tsigma\t12\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/C[c:10]1cccc[cH:11]1.[OH-]>>[H:20][c:10]1(cccc[cH+:11]1)C/C(=C/C(=O)OC)/[O-:21].[OH-] 10,11=10,20;20,21=21
9725

---

[H:25][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:24])[H:23])[C:10]([H:21])([H:22])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[O:8][C:9]([H:18])([H:19])[H:20])/[O:2][H:4])[H:27])[H:26].[H:28][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('24\tsigma\t13\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].COC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cccc(c1)C/C(=C/C(=O)OC)/[O:21][H:20].[OH-]>>[H:10][H:20].COC(=O)/C=C(/Cc1ccc[c+:11]c1)\[O-:21].[OH-] 10,11=10,20;20,21=21
9725

---

[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[N:8]([H:18])[C:9]([H:19])([H:20])[H:21])/[O:2][H:4])[H:28])[H:27].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '17\tsigma\t3\t2; 1\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CNC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=[C:22](\[CH2:23]c1ccccc1)/O)/C(=O)NC.[OH-:10]>>[H:20][OH:10].CNC(=O)[C:21]#[C:22]O.[CH2-:23]c1ccccc1 10=20;20,21=21,22;22,23=23
9728

---

[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[N:8]([H:18])[C:9]([H:19])([H:20])[H:21])/[O:2][H:4])[H:28])[H:27].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '7\tpi\t6\t2; 3\tpi\t1\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CNC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > π^*_O=C > π^*_C=C CN[C:21](=[O:20])/[CH:22]=[C:23](/Cc1ccccc1)\O.[OH-:10]>>CN[C:21](=[CH:22][C-:23](Cc1ccccc1)O)[O:20][OH:10] 10=20;20,21=21,22;22,23=23
9728

---

[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[N:8]([H:18])[C:9]([H:19])([H:20])[H:21])/[O:2][H:4])[H:28])[H:27].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CNC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CNC(=O)/C=C(/C[c:20]1cccc[cH:21]1)\O.[OH-:10]>>CNC(=O)/C=C(/C[c:20]1([cH-:21]cccc1)[OH:10])\O 10=20;20,21=21
9728

---

[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[N:8]([H:18])[C:9]([H:19])([H:20])[H:21])/[O:2][H:4])[H:28])[H:27].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '13\tpi\t12\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CNC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > π^*_C-C CNC(=O)/C=C(/Cc1ccc[cH:20][cH:21]1)\O.[OH-:10]>>[cH-:21]=c(c=cc=[cH:20][OH:10])C/C(=C/C(=O)NC)/O 10=20;20,21=21
9728

---

[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[N:8]([H:18])[C:9]([H:19])([H:20])[H:21])/[O:2][H:4])[H:28])[H:27].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CNC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_C:C CNC(=O)/C=C(/Cc1cc[cH:21][cH:20]c1)\O.[OH-:10]>>CNC(=O)/C=C(/Cc1cc[cH-:21][cH:20](c1)[OH:10])\O 10=20;20,21=21
9728

---

[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[N:8]([H:18])[C:9]([H:19])([H:20])[H:21])/[O:2][H:4])[H:28])[H:27].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('7\tpi\t6\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CNC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][O:21]/C(=C\[C:11](=[O:10])NC)/Cc1ccccc1.[OH-]>>[H:20][O:10][C+:11](/C=C(/Cc1ccccc1)\[O-:21])NC.[OH-] 10,11=10,20;20,21=21
9728

---

[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[N:8]([H:18])[C:9]([H:19])([H:20])[H:21])/[O:2][H:4])[H:28])[H:27].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('8\tsigma\t6\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CNC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_N-C > σ^*_H-O [H:20][O:21]/C(=C\[C:11](=O)[NH:10]C)/Cc1ccccc1.[OH-]>>[H:20][NH:10]C.c1ccc(cc1)C/C(=C/[C+:11]=O)/[O-:21].[OH-] 10,11=10,20;20,21=21
9728

---

[H:10026][c:10014]1[c:10015]([c:10016]([c:10011]([c:10012]([c:10013]1[H:10025])[H:10024])[C:10010]([H:10022])([H:10023])/[C:10001](=[C:10003](\[H:10017])/[C:10006](=[O:10007])[N:10008]([H:10018])[C:10009]([H:10019])([H:10020])[H:10021])/[O:10002][H:10004])[H:10028])[H:10027].[H:26][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:25])[H:24])[C:10]([H:22])([H:23])/[C:1](=[C:3](\[H:17])/[C:6](=[O:7])[N:8]([H:18])[C:9]([H:19])([H:20])[H:21])/[O:2][H:4])[H:28])[H:27].[H:29][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('10002\tsigma\t10001\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.CNC(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>[H:20][OH:10].CNC(=O)/C=C(/Cc1ccccc1)\O.CNC(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]/C(=C\C(=O)NC)/Cc1ccccc1.CNC(=O)/C=[C:11](/Cc1ccccc1)\[OH:10].[OH-]>>[H:20][OH:10].CNC(=O)/C=[C+:11]/Cc1ccccc1.CNC(=O)/C=C(/Cc1ccccc1)\[O-:21].[OH-] 10,11=10,20;20,21=21
9730

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CN(C)C(=O)/C=[C:20](/Cc1ccccc1)\[OH:21].[OH-:10]>>CN(C)C(=O)/C=[C:20](/Cc1ccccc1)\[OH:10].[OH-:21] 10=20;20,21=21
9731

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '18\tsigma\t3\t2; 6\tpi\t7\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20]/[C:21](=C(\Cc1ccccc1)/O)/[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)[C:22](=[C:21]=C(Cc1ccccc1)O)[O-:23] 10=20;20,21=21,22;22,23=23
9731

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_C-N [CH3:20][N:21](C)C(=O)/C=C(/Cc1ccccc1)\O.[OH-:10]>>C[N-:21]C(=O)/C=C(/Cc1ccccc1)\O.[CH3:20][OH:10] 10=20;20,21=21
9731

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '14\tpi\t13\t2; 12\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-C CN(C)C(=O)/C=C(/[CH2:23][c:22]1ccc[cH:20][cH:21]1)\O.[OH-:10]>>[cH:21]=[c:22]c=cc=[cH:20][OH:10].CN(C)C(=O)/C=C(/[CH2-:23])\O 10=20;20,21=21,22;22,23=23
9731

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '25\tsigma\t11\t2; 12\tpi\t17\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][CH:21]([c:22]1[cH:23]cccc1)/C(=C/C(=O)N(C)C)/O.[OH-:10]>>[H:20][OH:10].[cH-:23]=cc=cc=[c:22]=[CH:21]/C(=C/C(=O)N(C)C)/O 10=20;20,21=21,22;22,23=23
9731

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t27\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccccc1C/C(=C/C(=O)N(C)C)/O.[OH-:10]>>[H-:21].CN(C)C(=O)/C=C(/Cc1cccc[c:20]1[OH:10])\O 10=20;20,21=21
9731

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('7\tpi\t6\t2; 8\tsigma\t9\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_N-C > π_O=C > σ^*_H-O [H:20][O:21]/C(=C\[C:11](=[O:10])[N:12]([CH3:13])C)/Cc1ccccc1.[OH-]>>[H:20][O:10][C:11](=[N:12]C)/C=C(/Cc1ccccc1)\[O-:21].[CH3+:13].[OH-] 10,11=10,20;12,13=11,12;20,21=21
9731

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('11\tsigma\t1\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]/[C:11](=C\C(=O)N(C)C)/[CH2:10]c1ccccc1.[OH-]>>[H:20][CH2:10]c1ccccc1.CN(C)C(=O)/C=[C+:11]/[O-:21].[OH-] 10,11=10,20;20,21=21
9731

---

[H:29][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:28])[H:27])[C:11]([H:25])([H:26])/[C:1](=[C:3](\[H:18])/[C:6](=[O:7])[N:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])/[O:2][H:4])[H:31])[H:30].[H:32][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t2\t2') ('11\tsigma\t12\t2', '4\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.[OH-:10]>>[H:20][OH:10].CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/[CH2:10][c:11]1ccccc1.[OH-]>>[H:20][CH2:10]/C(=C/C(=O)N(C)C)/[O-:21].c1cc[c+:11]cc1.[OH-] 10,11=10,20;20,21=21
9731

---

[H:12][c:7]1[c:8]([c:9]([c:1]([c:2]([c:6]1[H:11])[H:10])[O:3][H:4])[H:14])[H:13].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O c1cc[c:20](cc1)[OH:21].[OH-:10]>>c1cc[c:20](cc1)[OH:10].[OH-:21] 10=20;20,21=21
9734

---

[H:12][c:7]1[c:8]([c:9]([c:1]([c:2]([c:6]1[H:11])[H:10])[O:3][H:4])[H:14])[H:13].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '9\tpi\t1\t2; 2\tpi\t6\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C c1c[cH:20][c:21]([cH:22][cH:23]1)O.[OH-:10]>>[cH-:23]=cc=[cH:20][OH:10].[cH:22]=[c:21]O 10=20;20,21=21,22;22,23=23
9734

---

[H:12][c:7]1[c:8]([c:9]([c:1]([c:2]([c:6]1[H:11])[H:10])[O:3][H:4])[H:14])[H:13].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '7\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1)O.[OH-:10]>>[H-:21].c1cc(cc[c:20]1[OH:10])O 10=20;20,21=21
9734

---

[H:12][c:7]1[c:8]([c:9]([c:1]([c:2]([c:6]1[H:11])[H:10])[O:3][H:4])[H:14])[H:13].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('2\tsigma\t1\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)[O-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O:21][c:11]1cccc[cH:10]1.[OH-]>>[H:20][cH:10]1cccc[c+:11]1[O-:21].[OH-] 10,11=10,20;20,21=21
9734

---

[H:12][c:7]1[c:8]([c:9]([c:1]([c:2]([c:6]1[H:11])[H:10])[O:3][H:4])[H:14])[H:13].[H:15][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('15\tsigma\t5\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)[O-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O-:11].[H:20][O:21]c1ccccc1>>[H:20][H:10].c1ccc(cc1)[O-:21].[O:11] 10,11=10,20;20,21=21
9734

---

[H:17][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:18])[H:19])[C:1](=[O:2])[O:10][c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:22])[H:23])[H:24])[H:25])[H:26])[H:20])[H:21].[H:27][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '6\tpi\t4\t2; 3\tpi\t9\t2')
n_O > π^*_C=O c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2.[OH-:10]>>c1ccc(cc1)[C:20]([OH:10])([O-:21])Oc2ccccc2 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C [cH:22]1[cH:23]cc([cH:20][cH:21]1)C(=O)Oc2ccccc2.[OH-:10]>>[cH-:23]=cc(=[cH:20][OH:10])C(=O)Oc1ccccc1.[cH:22]=[cH:21] 10=20;20,21=21,22;22,23=23
9737

---

[H:17][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:18])[H:19])[C:1](=[O:2])[O:10][c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:22])[H:23])[H:24])[H:25])[H:26])[H:20])[H:21].[H:27][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > π^*_C=O c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2.[OH-:10]>>c1ccc(cc1)[C:20]([OH:10])([O-:21])Oc2ccccc2 10=20;20,21=21
n_O > σ^*_C:C [cH:20]1ccc(c[cH:21]1)C(=O)Oc2ccccc2.[OH-:10]>>[cH-:21]1cc(cc[cH:20]1[OH:10])C(=O)Oc2ccccc2 10=20;20,21=21
9737

---

[H:17][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:18])[H:19])[C:1](=[O:2])[O:10][c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:22])[H:23])[H:24])[H:25])[H:26])[H:20])[H:21].[H:27][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '21\tsigma\t9\t2; 3\tsigma\t17\t2')
n_O > π^*_C=O c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2.[OH-:10]>>c1ccc(cc1)[C:20]([OH:10])([O-:21])Oc2ccccc2 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][c:22]1ccc(c[c:21]1[H:20])C(=O)Oc2ccccc2.[OH-:10]>>[H-:23].[H:20][OH:10].c1ccc(cc1)OC(=O)c2cc[c:22][c:21]c2 10=20;20,21=21,22;22,23=23
9737

---

[H:17][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:18])[H:19])[C:1](=[O:2])[O:10][c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:22])[H:23])[H:24])[H:25])[H:26])[H:20])[H:21].[H:27][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tpi\t3\t2; 4\tpi\t6\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2.[OH-:10]>>c1ccc(cc1)[C:20]([OH:10])([O-:21])Oc2ccccc2 10=20;20,21=21
π_C-C > π_C-C > π^*_C=O [cH:11]1[cH:10]cc([cH:13][cH:12]1)[C:20](=[O:21])Oc2ccccc2.[OH-]>>[cH:11]=[cH:12].[cH+:13]=c1c[cH:10][C:20]1([O-:21])Oc2ccccc2.[OH-] 10,11=10,20;12,13=11,12;20,21=21
9737

---

[H:17][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:18])[H:19])[C:1](=[O:2])[O:10][c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:22])[H:23])[H:24])[H:25])[H:26])[H:20])[H:21].[H:27][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('13\tsigma\t14\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2.[OH-:10]>>c1ccc(cc1)[C:20]([OH:10])([O-:21])Oc2ccccc2 10=20;20,21=21
σ_C:C > π^*_C=O c1ccc(cc1)[C:20](=[O:21])Oc2cc[cH:11][cH:10]c2.[OH-]>>c1ccc(cc1)[C:20]2([cH:10]3cc(cc[cH+:11]3)O2)[O-:21].[OH-] 10,11=10,20;20,21=21
9737

---

[H:17][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:18])[H:19])[C:1](=[O:2])[O:10][c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:22])[H:23])[H:24])[H:25])[H:26])[H:20])[H:21].[H:27][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2.[OH-:10]>>c1ccc(cc1)[C:20]([OH:10])([O-:21])Oc2ccccc2 10=20;20,21=21
σ_C:C > π^*_C=O c1ccc(cc1)[C:20](=[O:21])Oc2cc[cH:10][cH:11]c2.[OH-]>>c1ccc(cc1)[C:20]2([cH:10]3ccc(c[cH+:11]3)O2)[O-:21].[OH-] 10,11=10,20;20,21=21
9737

---

[H:17][c:3]1[c:9]([c:8]([c:7]([c:6]([c:4]1[H:18])[H:19])[C:1](=[O:2])[O:10][c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:22])[H:23])[H:24])[H:25])[H:26])[H:20])[H:21].[H:27][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('23\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π^*_C=O c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2.[OH-:10]>>c1ccc(cc1)[C:20]([OH:10])([O-:21])Oc2ccccc2 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][c:11]1cccc(c1)O[C:20](=[O:21])c2ccccc2.[OH-]>>[H:10][C:20](c1ccccc1)([O-:21])Oc2ccc[c+:11]c2.[OH-] 10,11=10,20;20,21=21
9737

---

[H:20][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:19])[H:18])[C@:1]([O-:2])([O:3][H:4])[O:11][c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:23])[H:24])[H:25])[H:26])[H:27])[H:22])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > σ^*_C-O c1ccc(cc1)[C@@:20]([OH:21])([O-:10])Oc2ccccc2>>c1ccc(cc1)[C@:20](=[O:10])Oc2ccccc2.[OH-:21] 10=20;20,21=21
n_O > σ^*_C:C c1cc[c:20]([cH:21]c1)[C@@](O)([O-:10])Oc2ccccc2>>[cH-:21]1cccc[c:20]12[C@]([O:10]2)(O)Oc3ccccc3 10=20;20,21=21
9740

---

[H:20][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:19])[H:18])[C@:1]([O-:2])([O:3][H:4])[O:11][c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:23])[H:24])[H:25])[H:26])[H:27])[H:22])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t1\t2')
n_O > σ^*_C-O c1ccc(cc1)[C@@:20]([OH:21])([O-:10])Oc2ccccc2>>c1ccc(cc1)[C@:20](=[O:10])Oc2ccccc2.[OH-:21] 10=20;20,21=21
n_O > σ^*_O-C c1ccc(cc1)[C@@:21](O)([O-:10])[O:20]c2ccccc2>>c1ccc(cc1)[C@@-:21](O)[O:10][O:20]c2ccccc2 10=20;20,21=21
9740

---

[H:20][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:19])[H:18])[C@:1]([O-:2])([O:3][H:4])[O:11][c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:23])[H:24])[H:25])[H:26])[H:27])[H:22])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t14\t2')
n_O > σ^*_C-O c1ccc(cc1)[C@@:20]([OH:21])([O-:10])Oc2ccccc2>>c1ccc(cc1)[C@:20](=[O:10])Oc2ccccc2.[OH-:21] 10=20;20,21=21
n_O > σ^*_C:C c1ccc(cc1)[C@@](O)([O-:10])Oc2cc[cH:20][cH:21]c2>>[cH-:21]1cc2cc[cH:20]1[O:10][C@@](O2)(c3ccccc3)O 10=20;20,21=21
9740

---

[H:20][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:19])[H:18])[C@:1]([O-:2])([O:3][H:4])[O:11][c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:23])[H:24])[H:25])[H:26])[H:27])[H:22])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '23\tsigma\t13\t2')
n_O > σ^*_C-O c1ccc(cc1)[C@@:20]([OH:21])([O-:10])Oc2ccccc2>>c1ccc(cc1)[C@:20](=[O:10])Oc2ccccc2.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccccc1O[C@](c2ccccc2)(O)[O-:10]>>[H:20][O:10][C@@](c1ccccc1)(O)Oc2cccc[c-:21]2 10=20;20,21=21
9740

---

[H:20][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:19])[H:18])[C@:1]([O-:2])([O:3][H:4])[O:11][c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:23])[H:24])[H:25])[H:26])[H:27])[H:22])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)[C@@:20]([OH:21])([O-:10])Oc2ccccc2>>c1ccc(cc1)[C@:20](=[O:10])Oc2ccccc2.[OH-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][c:10]1ccccc1[C@@:20]([OH:21])([O-])Oc2ccccc2>>[H+:11].c1ccc(cc1)O[C@:20]2(c3[c:10]2cccc3)[O-].[OH-:21] 10,11=10,20;20,21=21
9740

---

[H:20][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:19])[H:18])[C@:1]([O-:2])([O:3][H:4])[O:11][c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:23])[H:24])[H:25])[H:26])[H:27])[H:22])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('16\tsigma\t17\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)[C@@:20]([OH:21])([O-:10])Oc2ccccc2>>c1ccc(cc1)[C@:20](=[O:10])Oc2ccccc2.[OH-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O c1ccc(cc1)[C@@:20]([OH:21])([O-])Oc2[cH:11][cH:10]ccc2>>c1ccc(cc1)[C@:20]2([cH:10]3cccc([cH+:11]3)O2)[O-].[OH-:21] 10,11=10,20;20,21=21
9740

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C@:1]([O-:2])([O:5][H:4])[O:3][c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:23])[H:24])[H:25])[H:26])[H:27])[H:22])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('15\tsigma\t14\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)[C@@:20](O)([O-:10])[O:21]c2ccccc2>>c1ccc(cc1)[C@@:20](=[O:10])O.c1ccc(cc1)[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O c1ccc(cc1)[C@@:20](O)([O-])[O:21]c2cc[cH:10][cH:11]c2>>c1ccc(cc1)[C@:20]([cH:10]2ccc(c[cH+:11]2)[O-:21])(O)[O-] 10,11=10,20;20,21=21
9743

---

[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:13])[H:12])[C:1](=[O:2])[O:3][H:4])[H:16])[H:15].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]C(=O)c1ccccc1.[OH-:10]>>[H-:21].c1ccc(cc1)C(=O)[O:20][OH:10] 10=20;20,21=21
9745

---

[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:13])[H:12])[C:1](=[O:2])[O:3][H:4])[H:16])[H:15].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C=O c1ccc(cc1)[C:20](=[O:21])O.[OH-:10]>>c1ccc(cc1)[C:20](O)([OH:10])[O-:21] 10=20;20,21=21
9745

---

[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:13])[H:12])[C:1](=[O:2])[O:3][H:4])[H:16])[H:15].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tpi\t11\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C c1c[cH:21][c:20](cc1)C(=O)O.[OH-:10]>>[cH-:21]=cc=cc=[c:20](C(=O)O)[OH:10] 10=20;20,21=21
9745

---

[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:13])[H:12])[C:1](=[O:2])[O:3][H:4])[H:16])[H:15].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '14\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(cc1)C(=O)O.[OH-:10]>>[H:20][OH:10].c1cc(cc[c-:21]1)C(=O)O 10=20;20,21=21
9745

---

[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:13])[H:12])[C:1](=[O:2])[O:3][H:4])[H:16])[H:15].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('7\tsigma\t6\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)c1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O:21]C(=O)[c:11]1cccc[cH:10]1.[OH-]>>[H:20][cH:10]1cccc[c+:11]1C(=O)[O-:21].[OH-] 10,11=10,20;20,21=21
9745

---

[H:10014][c:10009]1[c:10010]([c:10011]([c:10006]([c:10007]([c:10008]1[H:10013])[H:10012])[C:10001](=[O:10002])[O:10003][H:10004])[H:10016])[H:10015].[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:13])[H:12])[C:1](=[O:2])[O:3][H:4])[H:16])[H:15].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)c1ccccc1.c1ccc(cc1)C(=O)O.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C(=O)O.c1ccc(cc1)C(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]C(=O)c1ccccc1.c1ccc(cc1)[C:11](=O)[OH:10].[OH-]>>[H:20][OH:10].c1ccc(cc1)[C+:11]=O.c1ccc(cc1)C(=O)[O-:21].[OH-] 10,11=10,20;20,21=21
9747

---

[H:20][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:19])[H:18])[C@@:1]([O-:2])([O:3][H:4])[O:11][c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:23])[H:24])[H:25])[H:26])[H:27])[H:22])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tpi\t10\t2')
n_O > σ^*_C-O c1ccc(cc1)[C@:20]([OH:21])([O-:10])Oc2ccccc2>>c1ccc(cc1)[C@@:20](=[O:10])Oc2ccccc2.[OH-:21] 10=20;20,21=21
n_O > π^*_C-C c1c[cH:21][c:20](cc1)[C@](O)([O-:10])Oc2ccccc2>>[cH-:21]=cc=cc=[c:20]1[C@@]([O:10]1)(O)Oc2ccccc2 10=20;20,21=21
9748

---

[H:20][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:19])[H:18])[C@@:1]([O-:2])([O:3][H:4])[O:11][c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:23])[H:24])[H:25])[H:26])[H:27])[H:22])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tsigma\t14\t2; 15\tpi\t16\t2')
n_O > σ^*_C-O c1ccc(cc1)[C@:20]([OH:21])([O-:10])Oc2ccccc2>>c1ccc(cc1)[C@@:20](=[O:10])Oc2ccccc2.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1)O[C@@](c2ccccc2)(O)[O-:10]>>[H:20][O:10][C@](c1ccccc1)(O)Oc(=c[c:21]=[cH:22])c=[cH-:23] 10=20;20,21=21,22;22,23=23
9748

---

[H:20][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:19])[H:18])[C@@:1]([O-:2])([O:3][H:4])[O:11][c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:23])[H:24])[H:25])[H:26])[H:27])[H:22])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '26\tsigma\t16\t2; 17\tpi\t12\t2')
n_O > σ^*_C-O c1ccc(cc1)[C@:20]([OH:21])([O-:10])Oc2ccccc2>>c1ccc(cc1)[C@@:20](=[O:10])Oc2ccccc2.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[c:23]([cH:22]1)O[C@@](c2ccccc2)(O)[O-:10]>>[H:20][O:10][C@](c1ccccc1)(O)O[c-:23]=cc=c[c:21]=[cH:22] 10=20;20,21=21,22;22,23=23
9748

---

[H:20][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:19])[H:18])[C@@:1]([O-:2])([O:3][H:4])[O:11][c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:23])[H:24])[H:25])[H:26])[H:27])[H:22])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tpi\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)[C@:20]([OH:21])([O-:10])Oc2ccccc2>>c1ccc(cc1)[C@@:20](=[O:10])Oc2ccccc2.[OH-:21] 10=20;20,21=21
π_C-C > σ^*_C-O c1ccc([cH:11][cH:10]1)[C@:20]([OH:21])([O-])Oc2ccccc2>>[cH+:11]=c1ccc[cH:10][C@:20]1([O-])Oc2ccccc2.[OH-:21] 10,11=10,20;20,21=21
9748

---

[H:20][c:8]1[c:9]([c:10]([c:5]([c:6]([c:7]1[H:19])[H:18])[C@@:1]([O-:2])([O:3][H:4])[O:11][c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:23])[H:24])[H:25])[H:26])[H:27])[H:22])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('25\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)[C@:20]([OH:21])([O-:10])Oc2ccccc2>>c1ccc(cc1)[C@@:20](=[O:10])Oc2ccccc2.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][c:11]1ccc(cc1)O[C@@:20](c2ccccc2)([OH:21])[O-]>>[H:10][C@:20](c1ccccc1)([O-])Oc2cc[c+:11]cc2.[OH-:21] 10,11=10,20;20,21=21
9748

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C@@:1]([O-:2])([O:5][H:4])[O:3][c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:23])[H:24])[H:25])[H:26])[H:27])[H:22])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)[C@:20](O)([O-:10])[O:21]c2ccccc2>>c1ccc(cc1)[C@:20](=[O:10])O.c1ccc(cc1)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][c:10]1ccccc1[C@:20](O)([O-])[O:21]c2ccccc2>>[H+:11].c1ccc(cc1)[O-:21].c1ccc2[c:10](c1)[C@:20]2(O)[O-] 10,11=10,20;20,21=21
9751

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C@@:1]([O-:2])([O:5][H:4])[O:3][c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:23])[H:24])[H:25])[H:26])[H:27])[H:22])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)[C@:20](O)([O-:10])[O:21]c2ccccc2>>c1ccc(cc1)[C@:20](=[O:10])O.c1ccc(cc1)[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O [cH:10]1ccc(c[cH:11]1)[C@:20](O)([O-])[O:21]c2ccccc2>>c1ccc(cc1)[O-:21].c1cc2c[cH+:11][cH:10]1[C@:20]2(O)[O-] 10,11=10,20;20,21=21
9751

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C@@:1]([O-:2])([O:5][H:4])[O:3][c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:23])[H:24])[H:25])[H:26])[H:27])[H:22])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tpi\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)[C@:20](O)([O-:10])[O:21]c2ccccc2>>c1ccc(cc1)[C@:20](=[O:10])O.c1ccc(cc1)[O-:21] 10=20;20,21=21
π_C-C > σ^*_C-O c1c[cH:10][c:11](cc1)[C@:20](O)([O-])[O:21]c2ccccc2>>c1cc[c+:11][C@@:20]([cH:10]c1)(O)[O-].c1ccc(cc1)[O-:21] 10,11=10,20;20,21=21
9751

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C@@:1]([O-:2])([O:5][H:4])[O:3][c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:23])[H:24])[H:25])[H:26])[H:27])[H:22])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t10\t2; 11\tpi\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)[C@:20](O)([O-:10])[O:21]c2ccccc2>>c1ccc(cc1)[C@:20](=[O:10])O.c1ccc(cc1)[O-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-O [cH:10]1[cH:11][cH:12][c:13](cc1)[C@:20](O)([O-])[O:21]c2ccccc2>>[cH:11]=[cH:12].c1ccc(cc1)[O-:21].c1c[c+:13][C@@:20]([cH:10]1)(O)[O-] 10,11=10,20;12,13=11,12;20,21=21
9751

---

[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C@@:1]([O-:2])([O:5][H:4])[O:3][c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:23])[H:24])[H:25])[H:26])[H:27])[H:22])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('14\tsigma\t15\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)[C@:20](O)([O-:10])[O:21]c2ccccc2>>c1ccc(cc1)[C@:20](=[O:10])O.c1ccc(cc1)[O-:21] 10=20;20,21=21
σ_C:C > σ^*_C-O c1ccc(cc1)[C@:20](O)([O-])[O:21]c2cc[cH:11][cH:10]c2>>c1ccc(cc1)[C@@:20]([cH:10]2cc(cc[cH+:11]2)[O-:21])(O)[O-] 10,11=10,20;20,21=21
9751

---

[H:10020][c:10009]1[c:10010]([c:10011]([c:10006]([c:10007]([c:10008]1[H:10019])[H:10018])[C@@:10001]([O-:10002])([O:10005][H:10004])[O:10003][c:10012]2[c:10017]([c:10016]([c:10015]([c:10014]([c:10013]2[H:10023])[H:10024])[H:10025])[H:10026])[H:10027])[H:10022])[H:10021].[H:20][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:19])[H:18])[C@@:1]([O-:2])([O:5][H:4])[O:3][c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:23])[H:24])[H:25])[H:26])[H:27])[H:22])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O c1ccc(cc1)[C@](O)([O-])Oc2ccccc2.c1ccc(cc1)[C@:20](O)([O-:10])[O:21]c2ccccc2>>c1ccc(cc1)[C@:20](=[O:10])O.c1ccc(cc1)[C@](O)([O-])Oc2ccccc2.c1ccc(cc1)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O c1cc[c:11](cc1)[C@:10](O)([O-])Oc2ccccc2.c1ccc(cc1)[C@:20](O)([O-])[O:21]c2ccccc2>>c1cc[c+:11]cc1.c1ccc(cc1)[C@@:20]([C@@:10](O)([O-])Oc2ccccc2)(O)[O-].c1ccc(cc1)[O-:21] 10,11=10,20;20,21=21
9752

---

[H:6][C:3]([H:7])([H:8])[C:1](=[O:2])[Cl:4].[H:9][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C:20](=[O:21])Cl.[OH-:10]>>C[C:20]([OH:10])([O-:21])Cl 10=20;20,21=21
n_Cl > π^*_C=O C[C:20](=[O:21])[Cl:10].[OH-]>>C[C:20](=[Cl+:10])[O-:21].[OH-] 10=20;20,21=21
9753

---

[H:10006][C:10003]([H:10007])([H:10008])[C:10001](=[O:10002])[Cl:10004].[H:6][C:3]([H:7])([H:8])[C:1](=[O:2])[Cl:4].[H:9][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10003\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)Cl.C[C:20](=[O:21])Cl.[OH-:10]>>CC(=O)Cl.C[C:20]([OH:10])([O-:21])Cl 10=20;20,21=21
σ_C-C > π^*_C=O [CH3:11][C:10](=O)Cl.C[C:20](=[O:21])Cl.[OH-]>>[CH3+:11].C[C:20]([C:10](=O)Cl)([O-:21])Cl.[OH-] 10,11=10,20;20,21=21
9755

---

[H:10006][C:10004]([H:10007])([H:10008])[C@@:10001]([O-:10002])([O:10005][H:10009])[Cl:10003].[H:6][C:4]([H:7])([H:8])[C@@:1]([O-:2])([O:5][H:9])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10004\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@](O)([O-])Cl.C[C@:20](O)([O-:10])[Cl:21]>>C[C@:20](=[O:10])O.C[C@](O)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl [CH3:11][C@:10](O)([O-])Cl.C[C@:20](O)([O-])[Cl:21]>>[CH3+:11].C[C@@:20]([C@@:10](O)([O-])Cl)(O)[O-].[Cl-:21] 10,11=10,20;20,21=21
9758

---

[H:10006][C:10004]([H:10007])([H:10008])[C@@:10001]([O-:10002])([O:10005][H:10009])[Cl:10003].[H:6][C:4]([H:7])([H:8])[C@@:1]([O-:2])([O:5][H:9])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C@](O)([O-])Cl.C[C@:20](O)([O-:10])[Cl:21]>>C[C@:20](=[O:10])O.C[C@](O)([O-])Cl.[Cl-:21] 10=20;20,21=21
σ_C-Cl > σ^*_C-Cl C[C@:10](O)([O-])[Cl:11].C[C@:20](O)([O-])[Cl:21]>>C[C@:10]([C@:20](C)(O)[O-])(O)[O-].[Cl-:21].[Cl+:11] 10,11=10,20;20,21=21
9758

---

[H:10007][C:10006]([H:10008])([H:10009])[C:10001](=[O:10002])[O:10003][H:10004].[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4].[H:10][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10002\tpi\t10001\t2; 10003\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C.CC(=O)O.[OH-:10]>>[H:20][OH:10].CC(=O)O.CC(=O)[O-:21] 10=20;20,21=21
n_O > π_O=C > σ^*_H-O [H:20][O:21]C(=O)C.C[C:11](=[O:10])[OH:12].[OH-]>>[H:20][O:10][C:11](=[OH+:12])C.CC(=O)[O-:21].[OH-] 10,11=10,20;12=11;20,21=21
9761

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:12])([H:13])[H:14].[H:15][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])C.[OH-:10]>>CC(=O)O[C:20](C)([OH:10])[O-:21] 10=20;20,21=21
σ_C-C > π^*_C=O [CH3:11][C:10](=O)O[C:20](=[O:21])C.[OH-]>>[CH3+:11].C[C:20]1([C:10](=O)O1)[O-:21].[OH-] 10,11=10,20;20,21=21
9765

---

[H:10009][C:10003]([H:10010])([H:10011])[C:10004](=[O:10006])[O:10007][C:10001](=[O:10002])[C:10008]([H:10012])([H:10013])[H:10014].[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:12])([H:13])[H:14].[H:15][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC(=O)OC(=O)C.CC(=O)O[C:20](=[O:21])C.[OH-:10]>>CC(=O)OC(=O)C.CC(=O)O[C:20](C)([OH:10])[O-:21] 10=20;20,21=21
n_O > π^*_C=O CC(=O)OC(=[O:10])C.CC(=O)O[C:20](=[O:21])C.[OH-]>>CC(=O)OC(=[O+:10][C:20](C)([O-:21])OC(=O)C)C.[OH-] 10=20;20,21=21
9767

---

[H:9][C:4]([H:10])([H:11])[C:5](=[O:6])[O:3][C@:1]([C:7]([H:12])([H:13])[H:14])([O-:2])[O:8][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)(O)[O-:10]>>C[C@:20](=[O:10])O.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C:20](=O)[O:21][C@@](C)(O)[O-:10]>>C[C:20](=O)[O:10][C@](C)(O)[O-:21] 10=20;20,21=21
9774

---

[H:9][C:4]([H:10])([H:11])[C:5](=[O:6])[O:3][C@:1]([C:7]([H:12])([H:13])[H:14])([O-:2])[O:8][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t7\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)(O)[O-:10]>>C[C@:20](=[O:10])O.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@:22](O)([O-:10])[O:23]C(=O)C>>[H:20][O:10][C@@:22](=[CH2:21])O.CC(=O)[O-:23] 10=20;20,21=21,22;22,23=23
9774

---

[H:9][C:4]([H:10])([H:11])[C:5](=[O:6])[O:3][C@:1]([C:7]([H:12])([H:13])[H:14])([O-:2])[O:8][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t7\t2; 1\tsigma\t8\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)(O)[O-:10]>>C[C@:20](=[O:10])O.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@:22]([OH:23])([O-:10])OC(=O)C>>[H:20][O:10][C@:22](=[CH2:21])OC(=O)C.[OH-:23] 10=20;20,21=21,22;22,23=23
9774

---

[H:9][C:4]([H:10])([H:11])[C:5](=[O:6])[O:3][C@:1]([C:7]([H:12])([H:13])[H:14])([O-:2])[O:8][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)(O)[O-:10]>>C[C@:20](=[O:10])O.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-C CC(=O)O[C@@:21](C)([OH:20])[O-:10]>>C[C@@-:21](OC(=O)C)[O:10][OH:20] 10=20;20,21=21
9774

---

[H:9][C:4]([H:10])([H:11])[C:5](=[O:6])[O:3][C@:1]([C:7]([H:12])([H:13])[H:14])([O-:2])[O:8][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)(O)[O-:10]>>C[C@:20](=[O:10])O.CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]C(=O)[O:21][C@@:20](C)(O)[O-]>>[H:10][C@:20](C)(O)[O-].[CH2+:11]C(=O)[O-:21] 10,11=10,20;20,21=21
9774

---

[H:9][C:4]([H:10])([H:11])[C:5](=[O:6])[O:3][C@:1]([C:7]([H:12])([H:13])[H:14])([O-:2])[O:8][H:15]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@:20](C)(O)[O-:10]>>C[C@:20](=[O:10])O.CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@:20](O)([O-])[O:21]C(=O)C>>[H:10][C@:20]([CH2+:11])(O)[O-].CC(=O)[O-:21] 10,11=10,20;20,21=21
9774

---

[H:13][C:7]([H:14])([H:15])[C:1](=[O:2])[O:6][C:4]([H:11])([H:12])[C:3]([H:8])([H:9])[H:10].[H:16][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t7\t2; 1\tpi\t2\t2')
n_O > π^*_C=O CCO[C:20](=[O:21])C.[OH-:10]>>CCO[C:20](C)([OH:10])[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.[OH-:10]>>[H:20][OH:10].CCO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
9777

---

[H:13][C:7]([H:14])([H:15])[C:1](=[O:2])[O:6][C:4]([H:11])([H:12])[C:3]([H:8])([H:9])[H:10].[H:16][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t11\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCO[C:20](=[O:21])C.[OH-:10]>>CCO[C:20](C)([OH:10])[O-:21] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](C)O[C:20](=[O:21])C.[OH-]>>[H+:11].C[CH:10]1[C:20](O1)(C)[O-:21].[OH-] 10,11=10,20;20,21=21
9777

---

[H:14][C:8]([H:15])([H:16])[C:7]([H:12])([H:13])[O:6][C@@:1]([C:5]([H:9])([H:10])[H:11])([O-:2])[O:3][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](C)([OH:21])[O-:10]>>CCO[C@@:20](=[O:10])C.[OH-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][CH2:10]O[C@:20](C)([OH:21])[O-]>>[CH3+:11].C[C@:20]1([CH2:10]O1)[O-].[OH-:21] 10,11=10,20;20,21=21
9780

---

[H:14][C:8]([H:15])([H:16])[C:7]([H:12])([H:13])[O:3][C@@:1]([C:6]([H:9])([H:10])[H:11])([O-:2])[O:5][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(O)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])O 10=20;20,21=21
σ_H-O > σ^*_C-O [H:10][O:11][C@:20](C)([O-])[O:21]CC>>[H:10][C@:20](C)([O-])[O+:11].CC[O-:21] 10,11=10,20;20,21=21
9783

---

[H:14][C:8]([H:15])([H:16])[C:7]([H:12])([H:13])[O:3][C@@:1]([C:6]([H:9])([H:10])[H:11])([O-:2])[O:5][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(O)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])O 10=20;20,21=21
σ_O-H > σ^*_C-O [H:11][O:10][C@:20](C)([O-])[O:21]CC>>[H+:11].CC[O-:21].C[C@@:20](=[O:10])[O-] 10,11=10,20;20,21=21
9783

---

[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4].[H:10][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '7\tsigma\t6\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=O)[OH:23].[OH-:10]>>[H:20][OH:10].[CH2:21]=[C:22]=O.[OH-:23] 10=20;20,21=21,22;22,23=23
9785

---

[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4].[H:10][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('6\tsigma\t1\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][C:11](=O)[CH3:10].[OH-]>>[H:20][CH3:10].[C+:11](=O)[O-:21].[OH-] 10,11=10,20;20,21=21
9785

---

[H:14][C:8]([H:15])([H:16])[C:7]([H:12])([H:13])[O:6][C@:1]([C:5]([H:9])([H:10])[H:11])([O-:2])[O:3][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([OH:21])[O-:10]>>CCO[C@:20](=[O:10])C.[OH-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C)O[C@@:20](C)([OH:21])[O-]>>[H:10][C@:20](C)([O-])O[CH+:11]C.[OH-:21] 10,11=10,20;20,21=21
9788

---

[H:10014][C:10008]([H:10015])([H:10016])[C:10007]([H:10012])([H:10013])[O:10006][C@:10001]([C:10005]([H:10009])([H:10010])[H:10011])([O-:10002])[O:10003][H:10004].[H:14][C:8]([H:15])([H:16])[C:7]([H:12])([H:13])[O:6][C@:1]([C:5]([H:9])([H:10])[H:11])([O-:2])[O:3][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10001\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@](C)(O)[O-].CCO[C@@:20](C)([OH:21])[O-:10]>>CCO[C@:20](=[O:10])C.CCO[C@@](C)(O)[O-].[OH-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O CCO[C@@:11](C)([OH:10])[O-].CCO[C@@:20](C)([OH:21])[O-]>>CCO[C@+:11](C)[O-].CCO[C@:20](C)([OH:10])[O-].[OH-:21] 10,11=10,20;20,21=21
9790

---

[H:14][C:8]([H:15])([H:16])[C:7]([H:12])([H:13])[O:3][C@:1]([C:6]([H:9])([H:10])[H:11])([O-:2])[O:5][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)(O)[O-:10]>>CC[O-:21].C[C@:20](=[O:10])O 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C)[O:21][C@@:20](C)(O)[O-]>>[H+:11].C[CH:10]([C@:20](C)(O)[O-])[O-:21] 10,11=10,20;20,21=21
9791

---

[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4].[H:10][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('2\tpi\t1\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)[O-:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][O:21][C:11](=[O:10])C.[OH-]>>[H:20][O:10][C+:11](C)[O-:21].[OH-] 10,11=10,20;20,21=21
9793

---

[H:10007][C:10006]([H:10008])([H:10009])[C:10001](=[O:10002])[O:10003][H:10004].[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4].[H:10][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C.CC(=O)O.[OH-:10]>>[H:20][OH:10].CC(=O)O.CC(=O)[O-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O:11]C(=O)C.[H:20][O:21]C(=O)C.[OH-]>>[H:10][H:20].CC(=O)[O-:21].CC(=O)[O+:11].[OH-] 10,11=10,20;20,21=21
9795

---

[H:4][C:3]([H:9])([H:10])[C:1](=[O:2])[N:6]([H:11])[C:7]([H:12])([H:13])[C:8]([H:14])([H:15])[H:16].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])NCC.[OH-:10]>>[H:20][OH:10].CCN[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C(=O)NCC.[OH-:10]>>[H:20][OH:10].CCNC(=O)[CH2-:21] 10=20;20,21=21
9799

---

[H:10008][C:10006]([H:10009])([H:10010])[C:10001](=[O:10002])[N:10003]([H:10004])[H:10007].[H:8][C:6]([H:9])([H:10])[C:1](=[O:2])[N:3]([H:4])[H:7].[H:11][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10002\tpi\t10001\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)C.CC(=O)N.[OH-:10]>>[H:20][OH:10].CC(=O)N.CC(=O)[NH-:21] 10=20;20,21=21
σ_N-H > π_O=C > σ^*_H-N [H:13][NH:12][C:11](=[O:10])C.[H:20][NH:21]C(=O)C.[OH-]>>[H+:13].[H:20][O:10][C:11](=[NH:12])C.CC(=O)[NH-:21].[OH-] 10,11=10,20;12,13=11,12;20,21=21
9804

---

[H:8][C:1]([H:9])([H:10])[C:3]([H:4])([H:7])[C:2]#[N:6].[H:10011][O-:10005].[H:11][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10011\t2')
n_O > σ^*_H-C [H:20][CH:21](C)C#N.[OH-].[OH-:10]>>[H:20][OH:10].C[CH-:21]C#N.[OH-] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O-:20].CCC#N.[OH-:10]>>[H-:21].CCC#N.[OH:10][O-:20] 10=20;20,21=21
9806

---

[H:10008][C:10001]([H:10009])([H:10010])[C:10003]([H:10004])([H:10007])[C:10002]#[N:10006].[H:8][C:1]([H:9])([H:10])[C:3]([H:4])([H:7])[C:2]#[N:6].[H:11][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10006\tpi\t10002\t2; 10003\tsigma\t10001\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C)C#N.CCC#N.[OH-:10]>>[H:20][OH:10].CCC#N.C[CH-:21]C#N 10=20;20,21=21
σ_C-C > π_N#C > σ^*_H-C [H:20][CH:21](C)C#N.[CH3:13][CH2:12][C:11]#[N:10].[OH-]>>[H:20][N:10]=[C:11]=[CH2:12].[CH3+:13].C[CH-:21]C#N.[OH-] 10,11=10,20;12,13=11,12;20,21=21
9807

---

[H:10008][C:10001]([H:10009])([H:10010])[C:10003]([H:10004])([H:10007])[C:10002]#[N:10006].[H:8][C:1]([H:9])([H:10])[C:3]([H:4])([H:7])[C:2]#[N:6].[H:11][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10006\tpi\t10002\t2; 10003\tsigma\t10004\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-C [H:20][CH:21](C)C#N.CCC#N.[OH-:10]>>[H:20][OH:10].CCC#N.C[CH-:21]C#N 10=20;20,21=21
σ_C-H > π_N#C > σ^*_H-C [H:13][CH:12](C)[C:11]#[N:10].[H:20][CH:21](C)C#N.[OH-]>>[H+:13].[H:20][N:10]=[C:11]=[CH:12]C.C[CH-:21]C#N.[OH-] 10,11=10,20;12,13=11,12;20,21=21
9807

---

[H:11][C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:8])([H:9])[H:10].[H:12][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t6\t2; 4\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C[C:20](=[O:21])OC=O.[OH-:10]>>C[C:20]([OH:10])([O-:21])OC=O 10=20;20,21=21
n_O > π_O=C > π^*_C=O C[C:20](=[O:21])[O:12][CH:11]=[O:10].[OH-]>>C[C:20]1([O:10][CH:11]=[O+:12]1)[O-:21].[OH-] 10,11=10,20;12=11;20,21=21
9808

---

[H:12][C:6](=[O:7])[O:3][C@:1]([C:4]([H:8])([H:9])[H:10])([O-:2])[O:5][H:11]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t12\t2')
n_O > σ^*_C-O C[C@:20](O)([O-:10])[O:21]C=O>>C[C@:20](=[O:10])O.C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](=O)O[C@@](C)(O)[O-:10]>>[H-:21].C[C@]1(O[C:20](=O)[O:10]1)O 10=20;20,21=21
9818

---

[H:10012][C:10006](=[O:10007])[O:10003][C@:10001]([C:10004]([H:10008])([H:10009])[H:10010])([O-:10002])[O:10005][H:10011].[H:12][C:6](=[O:7])[O:3][C@:1]([C:4]([H:8])([H:9])[H:10])([O-:2])[O:5][H:11]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@](O)([O-])OC=O.C[C@:20](O)([O-:10])[O:21]C=O>>C[C@:20](=[O:10])O.C[C@](O)([O-])OC=O.C(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@](O)([O-])[O:10]C=O.C[C@:20](O)([O-])[O:21]C=O>>C[C@](O)([O-])[O+:10](C=O)[C@:20](C)(O)[O-].C(=O)[O-:21] 10=20;20,21=21
9820

---

[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4].[H:10][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C:21](=O)O.[OH-:10]>>[CH3:20][OH:10].[C-:21](=O)O 10=20;20,21=21
9821

---

[H:9][C:4]([H:10])([H:11])[C:5](=[O:6])[O:3][C@:1]([H:7])([O-:2])[O:8][H:12]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC(=O)[O:21][C@@H:20](O)[O-:10]>>CC(=O)[O-:21].[C@H:20](=[O:10])O 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][C:10](=O)[O:21][C@@H:20](O)[O-]>>[CH3+:11].[C@@H:20]([C:10](=O)[O-:21])(O)[O-] 10,11=10,20;20,21=21
9833

---

[H:13][C:7]([H:14])([H:15])[C:1](=[O:2])[O:6][C:4]([H:11])([H:12])[C:3]([H:8])([H:9])[H:10].[H:16][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '13\tsigma\t7\t2')
n_O > π^*_C=O CCO[C:20](=[O:21])C.[OH-:10]>>CCO[C:20](C)([OH:10])[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=O)OCC.[OH-:10]>>[H:20][OH:10].CCOC(=O)[CH2-:21] 10=20;20,21=21
9836

---

[H:13][C:7]([H:14])([H:15])[C:1](=[O:2])[O:6][C:4]([H:11])([H:12])[C:3]([H:8])([H:9])[H:10].[H:10016][O-:10005].[H:16][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10016\t2')
n_O > π^*_C=O CCO[C:20](=[O:21])C.[OH-].[OH-:10]>>CCO[C:20](C)([OH:10])[O-:21].[OH-] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O-:20].CCOC(=O)C.[OH-:10]>>[H-:21].CCOC(=O)C.[OH:10][O-:20] 10=20;20,21=21
9837

---

[H:14][C:8]([H:15])([H:16])[C:7]([H:12])([H:13])[O:6][C@@:1]([C:5]([H:9])([H:10])[H:11])([O-:2])[O:3][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@:20](C)([OH:21])[O-:10]>>CCO[C@@:20](=[O:10])C.[OH-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C[CH2:10][O:11][C@:20](C)([OH:21])[O-]>>C[CH2:10][C@@:20](C)([O-])[O+:11].[OH-:21] 10,11=10,20;20,21=21
9839

---

[H:10014][C:10008]([H:10015])([H:10016])[C:10007]([H:10012])([H:10013])[O:10006][C@@:10001]([C:10005]([H:10009])([H:10010])[H:10011])([O-:10002])[O:10003][H:10004].[H:14][C:8]([H:15])([H:16])[C:7]([H:12])([H:13])[O:6][C@@:1]([C:5]([H:9])([H:10])[H:11])([O-:2])[O:3][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@](C)(O)[O-].CCO[C@:20](C)([OH:21])[O-:10]>>CCO[C@@:20](=[O:10])C.CCO[C@](C)(O)[O-].[OH-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O CCO[C@:10](C)([OH:11])[O-].CCO[C@:20](C)([OH:21])[O-]>>CCO[C@:10](C)([C@@:20](C)([O-])OCC)[O-].[OH-:21].[OH+:11] 10,11=10,20;20,21=21
9841

---

[H:14][C:8]([H:15])([H:16])[C:7]([H:12])([H:13])[O:3][C@@:1]([C:6]([H:9])([H:10])[H:11])([O-:2])[O:5][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@:20](C)(O)[O-:10]>>CC[O-:21].C[C@@:20](=[O:10])O 10=20;20,21=21
n_O > σ^*_C-O CC[O:21][C@:20](C)([OH:10])[O-]>>CC[O-:21].C[C@@:20](=[OH+:10])[O-] 10=20;20,21=21
9842

---

[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4].[H:10010][O-:10005].[H:10][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10010\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C.[OH-].[OH-:10]>>[H:20][OH:10].CC(=O)[O-:21].[OH-] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O-:20].CC(=O)O.[OH-:10]>>[H-:21].CC(=O)O.[OH:10][O-:20] 10=20;20,21=21
9845

---

[H:14][C:8]([H:15])([H:16])[C:7]([H:12])([H:13])[O:6][C@:1]([C:5]([H:9])([H:10])[H:11])([O-:2])[O:3][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([OH:21])[O-:10]>>CCO[C@:20](=[O:10])C.[OH-:21] 10=20;20,21=21
n_O > σ^*_O-C CCO[C@@:21](C)([OH:20])[O-:10]>>CCO[C@-:21](C)[O:10][OH:20] 10=20;20,21=21
9847

---

[H:14][C:8]([H:15])([H:16])[C:7]([H:12])([H:13])[O:6][C@:1]([C:5]([H:9])([H:10])[H:11])([O-:2])[O:3][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t5\t2; 1\tsigma\t3\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([OH:21])[O-:10]>>CCO[C@:20](=[O:10])C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@:22]([OH:23])([O-:10])OCC>>[H:20][O:10][C@:22](=[CH2:21])OCC.[OH-:23] 10=20;20,21=21,22;22,23=23
9847

---

[H:14][C:8]([H:15])([H:16])[C:7]([H:12])([H:13])[O:6][C@:1]([C:5]([H:9])([H:10])[H:11])([O-:2])[O:3][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '12\tsigma\t7\t2; 6\tsigma\t1\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([OH:21])[O-:10]>>CCO[C@:20](=[O:10])C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH:21](C)[O:22][C@@:23](C)(O)[O-:10]>>[H:20][O:10][C@@-:23](C)O.C[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
9847

---

[H:14][C:8]([H:15])([H:16])[C:7]([H:12])([H:13])[O:6][C@:1]([C:5]([H:9])([H:10])[H:11])([O-:2])[O:3][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t5\t2')
n_O > σ^*_C-O CCO[C@@:20](C)([OH:21])[O-:10]>>CCO[C@:20](=[O:10])C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@](O)([O-:10])OCC>>[H:20][O:10][C@]([CH2-:21])(O)OCC 10=20;20,21=21
9847

---

[H:14][C:8]([H:15])([H:16])[C:7]([H:12])([H:13])[O:3][C@:1]([C:6]([H:9])([H:10])[H:11])([O-:2])[O:5][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@@:20](C)(O)[O-:10]>>CC[O-:21].C[C@:20](=[O:10])O 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][CH2:10][O:21][C@@:20](C)(O)[O-]>>[CH3+:11].C[C@@:20]([CH2:10][O-:21])(O)[O-] 10,11=10,20;20,21=21
9850

---

[H:19][C:10]([H:20])([H:21])[C:1](=[O:2])[O:9][C@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13].[H:22][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '16\tsigma\t8\t2; 6\tsigma\t4\t2')
n_O > π^*_C=O CC[C@@H](C)O[C:20](=[O:21])C.[OH-:10]>>CC[C@@H](C)O[C:20](C)([OH:10])[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]([CH2:23]C)OC(=O)C.[OH-:10]>>[H:20][OH:10].C[CH2-:23].CC(=O)O[C@@H:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
9852

---

[H:19][C:10]([H:20])([H:21])[C:1](=[O:2])[O:9][C@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13].[H:22][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsp3\tNone\t2', '19\tsigma\t10\t2; 1\tpi\t2\t2')
n_O > π^*_C=O CC[C@@H](C)O[C:20](=[O:21])C.[OH-:10]>>CC[C@@H](C)O[C:20](C)([OH:10])[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])O[C@H](C)CC.[OH-:10]>>[H:20][OH:10].CC[C@@H](C)O[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
9852

---

[H:19][C:10]([H:20])([H:21])[C:1](=[O:2])[O:9][C@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13].[H:22][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[C@@H](C)O[C:20](=[O:21])C.[OH-:10]>>CC[C@@H](C)O[C:20](C)([OH:10])[O-:21] 10=20;20,21=21
σ_C-O > π^*_C=O CC[C@@H:10](C)[O:11][C:20](=[O:21])C.[OH-]>>CC[C@@H:10](C)[C:20](C)([O-:21])[O+:11].[OH-] 10,11=10,20;20,21=21
9852

---

[H:19][C:10]([H:20])([H:21])[C:1](=[O:2])[O:9][C@:6]([H:7])([C:8]([H:16])([H:17])[H:18])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13].[H:22][O-:5]
('5\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[C@@H](C)O[C:20](=[O:21])C.[OH-:10]>>CC[C@@H](C)O[C:20](C)([OH:10])[O-:21] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11]C[C@@H](C)O[C:20](=[O:21])C.[OH-]>>[H:10][C:20](C)([O-:21])O[C@H](C)C[CH2+:11].[OH-] 10,11=10,20;20,21=21
9852

---

[H:20][C:11]([H:21])([H:22])[C:10]([H:18])([H:19])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:6][C@@:1]([C:5]([H:12])([H:13])[H:14])([O-:2])[O:3][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t9\t2; 7\tsigma\t10\t2')
n_O > σ^*_C-O CC[C@@H](C)O[C@:20](C)([OH:21])[O-:10]>>CC[C@@H](C)O[C@@:20](=[O:10])C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]([CH2:23]C)O[C@](C)(O)[O-:10]>>[H:20][O:10][C@@](C)(O)O[C@@H:22]=[CH2:21].C[CH2-:23] 10=20;20,21=21,22;22,23=23
9855

---

[H:20][C:11]([H:21])([H:22])[C:10]([H:18])([H:19])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:6][C@@:1]([C:5]([H:12])([H:13])[H:14])([O-:2])[O:3][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t20\t2')
n_O > σ^*_C-O CC[C@@H](C)O[C@:20](C)([OH:21])[O-:10]>>CC[C@@H](C)O[C@@:20](=[O:10])C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C[C@@H](C)O[C@](C)(O)[O-:10]>>[H-:21].C[C@@H]1C[CH2:20][O:10][C@@](O1)(C)O 10=20;20,21=21
9855

---

[H:20][C:11]([H:21])([H:22])[C:10]([H:18])([H:19])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:6][C@@:1]([C:5]([H:12])([H:13])[H:14])([O-:2])[O:3][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@H](C)O[C@:20](C)([OH:21])[O-:10]>>CC[C@@H](C)O[C@@:20](=[O:10])C.[OH-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O CC[C@@H:10](C)[O:11][C@:20](C)([OH:21])[O-]>>CC[C@@H:10](C)[C@@:20](C)([O-])[O+:11].[OH-:21] 10,11=10,20;20,21=21
9855

---

[H:10020][C:10011]([H:10021])([H:10022])[C:10010]([H:10018])([H:10019])[C@@:10007]([H:10008])([C:10009]([H:10015])([H:10016])[H:10017])[O:10006][C@@:10001]([C:10005]([H:10012])([H:10013])[H:10014])([O-:10002])[O:10003][H:10004].[H:20][C:11]([H:21])([H:22])[C:10]([H:18])([H:19])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:6][C@@:1]([C:5]([H:12])([H:13])[H:14])([O-:2])[O:3][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-O CC[C@@H](C)O[C@](C)(O)[O-].CC[C@@H](C)O[C@:20](C)([OH:21])[O-:10]>>CC[C@@H](C)O[C@@:20](=[O:10])C.CC[C@@H](C)O[C@](C)(O)[O-].[OH-:21] 10=20;20,21=21
n_O > σ^*_O-C CC[C@@H](C)O[C@:21](C)(O)[O-:20].CC[C@@H](C)O[C@](C)(O)[O-:10]>>CC[C@@H](C)O[C@@-:21](C)O.CC[C@@H](C)O[C@](C)(O)[O:10][O-:20] 10=20;20,21=21
9856

---

[H:20][C:11]([H:21])([H:22])[C:10]([H:18])([H:19])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:3][C@@:1]([C:6]([H:12])([H:13])[H:14])([O-:2])[O:5][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('20\tsigma\t11\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@H](C)[O:21][C@:20](C)(O)[O-:10]>>CC[C@@H](C)[O-:21].C[C@@:20](=[O:10])O 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]C[C@@H](C)[O:21][C@:20](C)(O)[O-]>>[H:10][C@@:20](C)(O)[O-].C[C@H](C[CH2+:11])[O-:21] 10,11=10,20;20,21=21
9858

---

[H:20][C:11]([H:21])([H:22])[C:10]([H:18])([H:19])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:6][C@:1]([C:5]([H:12])([H:13])[H:14])([O-:2])[O:3][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_O > σ^*_C-O CC[C@@H](C)O[C@@:20](C)([OH:21])[O-:10]>>CC[C@@H](C)O[C@:20](=[O:10])C.[OH-:21] 10=20;20,21=21
n_O > σ^*_O-C CC[C@@H](C)[O:20][C@@:21](C)(O)[O-:10]>>CC[C@@H](C)[O:20][O:10][C@@-:21](C)O 10=20;20,21=21
9863

---

[H:20][C:11]([H:21])([H:22])[C:10]([H:18])([H:19])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:6][C@:1]([C:5]([H:12])([H:13])[H:14])([O-:2])[O:3][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t7\t2; 6\tsigma\t1\t2')
n_O > σ^*_C-O CC[C@@H](C)O[C@@:20](C)([OH:21])[O-:10]>>CC[C@@H](C)O[C@:20](=[O:10])C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][C@@:21](C)(CC)[O:22][C@@:23](C)(O)[O-:10]>>[H:20][O:10][C@@-:23](C)O.CC[C@:21](=[O:22])C 10=20;20,21=21,22;22,23=23
9863

---

[H:20][C:11]([H:21])([H:22])[C:10]([H:18])([H:19])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:6][C@:1]([C:5]([H:12])([H:13])[H:14])([O-:2])[O:3][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t9\t2; 7\tsigma\t6\t2')
n_O > σ^*_C-O CC[C@@H](C)O[C@@:20](C)([OH:21])[O-:10]>>CC[C@@H](C)O[C@:20](=[O:10])C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@H:22](CC)[O:23][C@@](C)(O)[O-:10]>>[H:20][O:10][C@](C)(O)[O-:23].CC[C@H:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
9863

---

[H:20][C:11]([H:21])([H:22])[C:10]([H:18])([H:19])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:6][C@:1]([C:5]([H:12])([H:13])[H:14])([O-:2])[O:3][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '11\tsigma\t20\t2')
n_O > σ^*_C-O CC[C@@H](C)O[C@@:20](C)([OH:21])[O-:10]>>CC[C@@H](C)O[C@:20](=[O:10])C.[OH-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C[C@@H](C)O[C@@](C)(O)[O-:10]>>[H-:21].C[C@@H]1C[CH2:20][O:10][C@](O1)(C)O 10=20;20,21=21
9863

---

[H:20][C:11]([H:21])([H:22])[C:10]([H:18])([H:19])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:6][C@:1]([C:5]([H:12])([H:13])[H:14])([O-:2])[O:3][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@H](C)O[C@@:20](C)([OH:21])[O-:10]>>CC[C@@H](C)O[C@:20](=[O:10])C.[OH-:21] 10=20;20,21=21
σ_C-O > σ^*_C-O CC[C@@H:10](C)[O:11][C@@:20](C)([OH:21])[O-]>>CC[C@@H:10](C)[C@:20](C)([O-])[O+:11].[OH-:21] 10,11=10,20;20,21=21
9863

---

[H:20][C:11]([H:21])([H:22])[C:10]([H:18])([H:19])[C@@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:3][C@:1]([C:6]([H:12])([H:13])[H:14])([O-:2])[O:5][H:4]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[C@@H](C)[O:21][C@@:20](C)(O)[O-:10]>>CC[C@@H](C)[O-:21].C[C@:20](=[O:10])O 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10]C[C@@H](C)[O:21][C@@:20](C)(O)[O-]>>[H+:11].C[C@H](C[CH2:10][C@:20](C)(O)[O-])[O-:21] 10,11=10,20;20,21=21
9866

---

[H:15][c:8]1[c:9]([c:10]([c:11]2[c:6]([c:7]1[H:14])[C:1](=[O:2])[N:3]([C:12]2=[O:13])[H:4])[H:17])[H:16].[H:18][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tsigma\t1\t2')
n_O > σ^*_H-N [H:20][N:21]1C(=O)c2ccccc2C1=O.[OH-:10]>>[H:20][OH:10].c1ccc2c(c1)C(=O)[N-:21]C2=O 10=20;20,21=21
n_O > π^*_C:C > σ^*_C-C [cH:20]1ccc2[c:22]([cH:21]1)[C:23](=O)NC2=O.[OH-:10]>>[cH]1cc([c:22][cH:21][cH:20]1[OH:10])C(=O)N[C-:23]=O 10=20;20,21=21,22;22,23=23
9868

---

[H:10006][C:10002]([H:10007])([H:10008])[C:10003]([H:10009])([H:10010])[C:10004]([H:10011])([H:10012])[Br:10005].[H:6][C:2]([H:7])([H:8])[C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[Br:5].[H:13][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br CCCBr.CC[CH2:20][Br:21].[OH-:10]>>CC[CH2:20][OH:10].CCCBr.[Br-:21] 10=20;20,21=21
n_Br > σ^*_C-Br CCC[Br:10].CC[CH2:20][Br:21].[OH-]>>CCC[Br+:10][CH2:20]CC.[OH-].[Br-:21] 10=20;20,21=21
9876

---

[H:7][C:2]([H:8])([H:9])[C:3]([H:10])([C:6]([H:11])([H:12])[H:13])[C:4]([H:14])([H:15])[Br:5].[H:16][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '7\tsigma\t2\t2; 3\tsigma\t4\t2')
n_O > σ^*_C-Br CC(C)[CH2:20][Br:21].[OH-:10]>>CC(C)[CH2:20][OH:10].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH:22](C)[CH2:23]Br.[OH-:10]>>[H:20][OH:10].C[CH:22]=[CH2:21].[CH2-:23]Br 10=20;20,21=21,22;22,23=23
9877

---

[H:7][C:2]([H:8])([H:9])[C:3]([H:10])([C:6]([H:11])([H:12])[H:13])[C:4]([H:14])([H:15])[Br:5].[H:16][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t3\t2')
n_O > σ^*_C-Br CC(C)[CH2:20][Br:21].[OH-:10]>>CC(C)[CH2:20][OH:10].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21](C)(C)CBr.[OH-:10]>>[H:20][OH:10].C[C-:21](C)CBr 10=20;20,21=21
9877

---

[H:8][C:6]([H:9])([H:10])[C:3]([H:2])([C:7]([H:11])([H:12])[H:13])[C:4]([H:14])([H:15])[Br:5].[H:16][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C:21](C)(C)[CH2:22][Br:23].[OH-:10]>>[H:20][OH:10].C[C:21](=[CH2:22])C.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C:21](C)(C)CBr.[OH-:10]>>[H:20][OH:10].C[C-:21](C)CBr 10=20;20,21=21
9880

---

[H:8][C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[C:4]([H:13])([C:6]([H:14])([H:15])[C:7]([H:16])([H:17])[H:18])[Br:5].[H:19][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t2\t2')
n_O > σ^*_C-Br CC[CH:20](CC)[Br:21].[OH-:10]>>CC[CH:20](CC)[OH:10].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20]C(CC)Br.[OH-:10]>>[CH3-:21].CCC([CH2:20][OH:10])Br 10=20;20,21=21
9883

---

[H:8][C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[C:4]([H:13])([C:6]([H:14])([H:15])[C:7]([H:16])([H:17])[H:18])[Br:5].[H:19][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tsigma\t4\t2')
n_O > σ^*_C-Br CC[CH:20](CC)[Br:21].[OH-:10]>>CC[CH:20](CC)[OH:10].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21](CC)(CC)Br.[OH-:10]>>[H:20][OH:10].CC[C-:21](CC)Br 10=20;20,21=21
9883

---

[H:8][C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[C@:4]([H:6])([C:7]([H:13])([H:14])[H:15])[Br:5].[H:16][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_C-Br CC[C@H:20](C)[Br:21].[OH-:10]>>CC[C@@H:20](C)[OH:10].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:21][C@H:20](C)Br.[OH-:10]>>C[CH2-:21].C[C@H:20]([OH:10])Br 10=20;20,21=21
9889

---

[H:8][C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[C@:4]([H:6])([C:7]([H:13])([H:14])[H:15])[Br:5].[H:16][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tsigma\t7\t2; 4\tsigma\t5\t2')
n_O > σ^*_C-Br CC[C@H:20](C)[Br:21].[OH-:10]>>CC[C@@H:20](C)[OH:10].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH2:21][C@@H:22](CC)[Br:23].[OH-:10]>>[H:20][OH:10].CC[C@@H:22]=[CH2:21].[Br-:23] 10=20;20,21=21,22;22,23=23
9889

---

[H:8][C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[C@:4]([H:6])([C:7]([H:13])([H:14])[H:15])[Br:5].[H:16][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t4\t2')
n_O > σ^*_C-Br CC[C@H:20](C)[Br:21].[OH-:10]>>CC[C@@H:20](C)[OH:10].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21](C)(CC)Br.[OH-:10]>>[H:20][OH:10].CC[C@-:21](C)Br 10=20;20,21=21
9889

---

[H:10][C:6]([H:11])([H:12])[C:3]([H:2])([H:9])[C@:4]([H:7])([C:8]([H:13])([H:14])[H:15])[Br:5].[H:16][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tsigma\t8\t2; 4\tsigma\t3\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C@H:22](C)[Br:23].[OH-:10]>>[H:20][OH:10].C[CH:21]=[C@@H:22]C.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22]([CH2:23]C)Br.[OH-:10]>>[H:20][OH:10].C[CH2-:23].[CH2:21]=[C@@H:22]Br 10=20;20,21=21,22;22,23=23
9892

---

[H:10][C:6]([H:11])([H:12])[C:3]([H:2])([H:9])[C@:4]([H:7])([C:8]([H:13])([H:14])[H:15])[Br:5].[H:16][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C@H:22](C)[Br:23].[OH-:10]>>[H:20][OH:10].C[CH:21]=[C@@H:22]C.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_Br-C CC[C@H:21](C)[Br:20].[OH-:10]>>CC[C@@H-:21]C.[OH:10][Br:20] 10=20;20,21=21
9892

---

[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@@:4]([H:3])([C:2]([H:12])([H:13])[H:14])[Br:5])[H:19])[H:18].[H:20][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_C-Br C[C@H:20](c1ccccc1)[Br:21].[OH-:10]>>C[C@@H:20](c1ccccc1)[OH:10].[Br-:21] 10=20;20,21=21
n_O > σ^*_C:C C[C@H](c1[cH:21][cH:20]ccc1)Br.[OH-:10]>>C[C@H](c1[cH-:21][cH:20](ccc1)[OH:10])Br 10=20;20,21=21
9895

---

[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@@:4]([H:3])([C:2]([H:12])([H:13])[H:14])[Br:5])[H:19])[H:18].[H:20][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '12\tsigma\t2\t2')
n_O > σ^*_C-Br C[C@H:20](c1ccccc1)[Br:21].[OH-:10]>>C[C@@H:20](c1ccccc1)[OH:10].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@H](c1ccccc1)Br.[OH-:10]>>[H:20][OH:10].[CH2-:21][C@H](c1ccccc1)Br 10=20;20,21=21
9895

---

[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@@:4]([H:3])([C:2]([H:12])([H:13])[H:14])[Br:5])[H:19])[H:18].[H:20][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsigma\t9\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C[C@H:20](c1ccccc1)[Br:21].[OH-:10]>>C[C@@H:20](c1ccccc1)[OH:10].[Br-:21] 10=20;20,21=21
σ_C:C > σ^*_C-Br C[C@H:20](c1cc[cH:11][cH:10]c1)[Br:21].[OH-]>>C[C@@H:20]1[cH:10]2cc1cc[cH+:11]2.[OH-].[Br-:21] 10,11=10,20;20,21=21
9895

---

[H:10017][c:10009]1[c:10010]([c:10011]([c:10006]([c:10007]([c:10008]1[H:10016])[H:10015])[C@@:10004]([H:10003])([C:10002]([H:10012])([H:10013])[H:10014])[Br:10005])[H:10019])[H:10018].[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@@:4]([H:3])([C:2]([H:12])([H:13])[H:14])[Br:5])[H:19])[H:18].[H:20][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10005\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C[C@H](c1ccccc1)Br.C[C@H:20](c1ccccc1)[Br:21].[OH-:10]>>C[C@@H:20](c1ccccc1)[OH:10].C[C@H](c1ccccc1)Br.[Br-:21] 10=20;20,21=21
σ_C-Br > σ^*_C-Br C[C@H:10](c1ccccc1)[Br:11].C[C@H:20](c1ccccc1)[Br:21].[OH-]>>C[C@H:10](c1ccccc1)[C@@H:20](C)c2ccccc2.[OH-].[Br-:21].[Br+:11] 10,11=10,20;20,21=21
9897

---

[H:10017][c:10009]1[c:10010]([c:10011]([c:10006]([c:10007]([c:10008]1[H:10016])[H:10015])[C@@:10004]([H:10003])([C:10002]([H:10012])([H:10013])[H:10014])[Br:10005])[H:10019])[H:10018].[H:17][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:16])[H:15])[C@@:4]([H:3])([C:2]([H:12])([H:13])[H:14])[Br:5])[H:19])[H:18].[H:20][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C[C@H](c1ccccc1)Br.C[C@H:20](c1ccccc1)[Br:21].[OH-:10]>>C[C@@H:20](c1ccccc1)[OH:10].C[C@H](c1ccccc1)Br.[Br-:21] 10=20;20,21=21
n_Br > σ^*_C-Br C[C@H](c1ccccc1)[Br:10].C[C@H:20](c1ccccc1)[Br:21].[OH-]>>C[C@H](c1ccccc1)[Br+:10][C@@H:20](C)c2ccccc2.[OH-].[Br-:21] 10=20;20,21=21
9897

---

[H:17][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:16])[H:15])[C@@:4]([H:8])([C@:3]([H:6])([H:7])[H:2])[Br:5])[H:19])[H:18].[H:20][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t8\t2')
n_O > σ^*_H-C > σ^*_C-Br [H][C@@:21]([H])([H:20])[C@H:22](c1ccccc1)[Br:23].[OH-:10]>>[H][C@@:21](=[C@@H:22]c1ccccc1)[H].[H:20][OH:10].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H][C@@]([H])([H])[C@:20]([H:21])(c1ccccc1)Br.[OH-:10]>>[H-:21].[H][C@@]([H])([H])[C@:20](c1ccccc1)([OH:10])Br 10=20;20,21=21
9898

---

[H:17][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:16])[H:15])[C@@:4]([H:8])([C@:3]([H:6])([H:7])[H:2])[Br:5])[H:19])[H:18].[H:20][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t3\t2; 4\tsigma\t9\t2')
n_O > σ^*_H-C > σ^*_C-Br [H][C@@:21]([H])([H:20])[C@H:22](c1ccccc1)[Br:23].[OH-:10]>>[H][C@@:21](=[C@@H:22]c1ccccc1)[H].[H:20][OH:10].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H][C@@:21]([H])([H:20])[C@H:22]([c:23]1ccccc1)Br.[OH-:10]>>[H][C@@:21](=[C@H:22]Br)[H].[H:20][OH:10].c1cc[c-:23]cc1 10=20;20,21=21,22;22,23=23
9898

---

[H:17][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:16])[H:15])[C@@:4]([H:8])([C@:3]([H:6])([H:7])[H:2])[Br:5])[H:19])[H:18].[H:20][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H][C@@:21]([H])([H:20])[C@H:22](c1ccccc1)[Br:23].[OH-:10]>>[H][C@@:21](=[C@@H:22]c1ccccc1)[H].[H:20][OH:10].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-Br [H][C@@]([H])([H])[C@H:20](c1ccccc1)[Br:21].[OH-:10]>>[H][C@@]([H])([H])[C@@H:20](c1ccccc1)[OH:10].[Br-:21] 10=20;20,21=21
9898

---

[H:17][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:16])[H:15])[C@@:4]([H:8])([C@:3]([H:6])([H:7])[H:2])[Br:5])[H:19])[H:18].[H:20][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tpi\t10\t2')
n_O > σ^*_H-C > σ^*_C-Br [H][C@@:21]([H])([H:20])[C@H:22](c1ccccc1)[Br:23].[OH-:10]>>[H][C@@:21](=[C@@H:22]c1ccccc1)[H].[H:20][OH:10].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C [H][C@@]([H])([H])[C@H](c1ccc[cH:20][cH:21]1)Br.[OH-:10]>>[H][C@@]([H])([H])[C@H](c(=[cH-:21])c=cc=[cH:20][OH:10])Br 10=20;20,21=21
9898

---

[H:17][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:16])[H:15])[C@@:4]([H:8])([C@:3]([H:6])([H:7])[H:2])[Br:5])[H:19])[H:18].[H:20][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tpi\t14\t2; 13\tsigma\t18\t2')
n_O > σ^*_H-C > σ^*_C-Br [H][C@@:21]([H])([H:20])[C@H:22](c1ccccc1)[Br:23].[OH-:10]>>[H][C@@:21](=[C@@H:22]c1ccccc1)[H].[H:20][OH:10].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-H [H][C@@]([H])([H])[C@H]([c:20]1ccc[c:22]([cH:21]1)[H:23])Br.[OH-:10]>>[H-:23].[H][C@@]([H])([H])[C@H]([c:20](=cc=c[c:22]=[cH:21])[OH:10])Br 10=20;20,21=21,22;22,23=23
9898

---

[H:17][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:16])[H:15])[C@@:4]([H:8])([C@:3]([H:6])([H:7])[H:2])[Br:5])[H:19])[H:18].[H:20][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('12\tsigma\t11\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H][C@@:21]([H])([H:20])[C@H:22](c1ccccc1)[Br:23].[OH-:10]>>[H][C@@:21](=[C@@H:22]c1ccccc1)[H].[H:20][OH:10].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C:C > σ^*_H-C > σ^*_C-Br [H][C@@:21]([H])([H:20])[C@H:22](c1cc[cH:10][cH:11]c1)[Br:23].[OH-]>>[H][C@@:21](=[C@@H:22]c1cc[cH:10]([cH+:11]c1)[H:20])[H].[OH-].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
9898

---

[H:17][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:16])[H:15])[C@@:4]([H:8])([C@:3]([H:6])([H:7])[H:2])[Br:5])[H:19])[H:18].[H:20][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('16\tsigma\t11\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H][C@@:21]([H])([H:20])[C@H:22](c1ccccc1)[Br:23].[OH-:10]>>[H][C@@:21](=[C@@H:22]c1ccccc1)[H].[H:20][OH:10].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Br [H][C@@:21]([H])([H:20])[C@H:22](c1ccc[c:11](c1)[H:10])[Br:23].[OH-]>>[H][C@@:21](=[C@@H:22]c1ccc[c+:11]c1)[H].[H:10][H:20].[OH-].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
9898

---

[H:15][C:8]1([C:9]([C:6]([C@@:4]([C@:3]([C:7]1([H:13])[H:14])([H:2])[C:12]([H:20])([H:21])[H:22])([H:11])[Br:5])([H:10])[H:19])([H:17])[H:18])[H:16].[H:23][O-:1]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t9\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])C.[OH-:10]>>[H:20][OH:10].C[C@@H]1CCC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@@H]1CC[CH2:21][CH2:20][C@H]1Br.[OH-:10]>>C[C@H](CC[CH2-:21])[C@@H]([CH2:20][OH:10])Br 10=20;20,21=21
9902

---

[H:15][C:8]1([C:9]([C:6]([C@@:4]([C@:3]([C:7]1([H:13])[H:14])([H:2])[C:12]([H:20])([H:21])[H:22])([H:11])[Br:5])([H:10])[H:19])([H:17])[H:18])[H:16].[H:23][O-:1]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('3\tsigma\t7\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])C.[OH-:10]>>[H:20][OH:10].C[C@@H]1CCC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[CH2:11][C@H:10]([C@@H:22]1[Br:23])C.[OH-]>>[H][C@:10]([H:20])(C)[C@H:22]=[CH:21]CC[CH2+:11].[OH-].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
9902

---

[H:15][C:8]1([C:9]([C:6]([C@@:4]([C@:3]([C:7]1([H:13])[H:14])([H:2])[C:12]([H:20])([H:21])[H:22])([H:11])[Br:5])([H:10])[H:19])([H:17])[H:18])[H:16].[H:23][O-:1]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('23\tsigma\t1\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])C.[OH-:10]>>[H:20][OH:10].C[C@@H]1CCC[CH:21]=[C@@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])C.[H:10][O-:11]>>[H:20][H:10].C[C@@H]1CCC[CH:21]=[C@@H:22]1.[O:11].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
9902

---

[H:15][C:8]1([C:9]([C:6]([C@@:4]([C@:3]([C:7]1([H:13])[H:14])([H:2])[C:12]([H:20])([H:21])[H:22])([H:11])[Br:5])([H:10])[H:19])([H:17])[H:18])[H:16].[H:10023][O-:10001].[H:23][O-:1]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10001\tsigma\t10023\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])C.[OH-].[OH-:10]>>[H:20][OH:10].C[C@@H]1CCC[CH:21]=[C@@H:22]1.[OH-].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O-:20].C[C@@H]1CCCC[C@H]1Br.[OH-:10]>>[H-:21].C[C@@H]1CCCC[C@H]1Br.[OH:10][O-:20] 10=20;20,21=21
9903

---

[H:15][C:8]1([C:9]([C:6]([C@:4]([C@@:3]([C:7]1([H:13])[H:14])([H:2])[C:12]([H:20])([H:21])[H:22])([H:11])[Br:5])([H:10])[H:19])([H:17])[H:18])[H:16].[H:23][O-:1]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t4\t2; 3\tsigma\t2\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@@H]([C@H:22]1[Br:23])C.[OH-:10]>>[H:20][OH:10].C[C@H]1CCC[CH:21]=[C@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][C@@:22]1(CCCC[C@:21]1([H:20])Br)C.[OH-:10]>>[H-:23].[H:20][OH:10].C[C@@:22]1=[C@:21](CCCC1)Br 10=20;20,21=21,22;22,23=23
9905

---

[H:15][C:8]1([C:9]([C:6]([C@:4]([C@@:3]([C:7]1([H:13])[H:14])([H:2])[C:12]([H:20])([H:21])[H:22])([H:11])[Br:5])([H:10])[H:19])([H:17])[H:18])[H:16].[H:23][O-:1]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t4\t2; 3\tsigma\t12\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@@H]([C@H:22]1[Br:23])C.[OH-:10]>>[H:20][OH:10].C[C@H]1CCC[CH:21]=[C@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(CCCC[C@@H:22]1[CH3:23])Br.[OH-:10]>>[H:20][OH:10].[CH3-:23].C1CC[C@@:21](=[C@@H:22]C1)Br 10=20;20,21=21,22;22,23=23
9905

---

[H:15][C:8]1([C:9]([C:6]([C@:4]([C@@:3]([C:7]1([H:13])[H:14])([H:2])[C:12]([H:20])([H:21])[H:22])([H:11])[Br:5])([H:10])[H:19])([H:17])[H:18])[H:16].[H:23][O-:1]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tsigma\t17\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@@H]([C@H:22]1[Br:23])C.[OH-:10]>>[H:20][OH:10].C[C@H]1CCC[CH:21]=[C@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH:20]1CC[C@@H]([C@H](C1)Br)C.[OH-:10]>>[H-:21].C[C@H]1CC[CH:20](C[C@@H]1Br)[OH:10] 10=20;20,21=21
9905

---

[H:15][C:8]1([C:9]([C:6]([C@:4]([C@@:3]([C:7]1([H:13])[H:14])([H:2])[C:12]([H:20])([H:21])[H:22])([H:11])[Br:5])([H:10])[H:19])([H:17])[H:18])[H:16].[H:23][O-:1]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t6\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@@H]([C@H:22]1[Br:23])C.[OH-:10]>>[H:20][OH:10].C[C@H]1CCC[CH:21]=[C@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(CCC[CH2:23][C@@H:22]1Br)C.[OH-:10]>>[H:20][OH:10].C[C@:21](=[C@H:22]Br)CCC[CH2-:23] 10=20;20,21=21,22;22,23=23
9905

---

[H:15][C:8]1([C:9]([C:6]([C@:4]([C@@:3]([C:7]1([H:13])[H:14])([H:2])[C:12]([H:20])([H:21])[H:22])([H:11])[Br:5])([H:10])[H:19])([H:17])[H:18])[H:16].[H:23][O-:1]
('1\tsp3\tNone\t2', '10\tsigma\t6\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t6\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CCC[C@@H]([C@H:22]1[Br:23])C.[OH-:10]>>[H:20][OH:10].C[C@H]1CCC[CH:21]=[C@H:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1CCC[C@@H]([C@H]1Br)C.[OH-:10]>>[H:20][OH:10].C[C@H]1CCC[CH-:21][C@@H]1Br 10=20;20,21=21
9905

---

[H:9][C:2]([H:10])([H:11])[C:3]([H:12])([C:6]([H:13])([H:14])[H:15])[C@:4]([H:7])([C:8]([H:16])([H:17])[H:18])[Br:5].[H:19][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t16\t2')
n_O > σ^*_C-Br CC(C)[C@H:20](C)[Br:21].[OH-:10]>>CC(C)[C@@H:20](C)[OH:10].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@@H](C(C)C)Br.[OH-:10]>>[H-:21].CC(C)[C@H]([CH2:20][OH:10])Br 10=20;20,21=21
9908

---

[H:12][C:6]([H:13])([H:14])[C:3]([H:2])([H:11])[C:4]([C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[H:19])([C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[H:24])[Br:5].[H:25][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C:22](CC)(CC)[Br:23].[OH-:10]>>[H:20][OH:10].CC[C:22](=[CH:21]C)CC.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][CH2:20]C(CC)(CC)Br.[OH-:10]>>[CH3-:21].CCC(CC)([CH2:20][OH:10])Br 10=20;20,21=21
9914

---

[H:12][C:6]([H:13])([H:14])[C:3]([H:2])([H:11])[C:4]([C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[H:19])([C:9]([H:20])([H:21])[C:10]([H:22])([H:23])[H:24])[Br:5].[H:25][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('15\tsigma\t7\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C:22](CC)(CC)[Br:23].[OH-:10]>>[H:20][OH:10].CC[C:22](=[CH:21]C)CC.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C:22](CC)([CH:11]([H:10])C)[Br:23].[OH-]>>[H:20][H:10].CC[C:22](=[CH:21]C)[CH+:11]C.[OH-].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
9914

---

[H:10]/[C:3](=[C:6](\[H:11])/[C:4]([H:12])([H:13])[Br:5])/[C:2]([H:7])([H:8])[H:9].[H:14][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t7\t2')
n_O > σ^*_C-Br C/C=C\[CH2:20][Br:21].[OH-:10]>>C/C=C\[CH2:20][OH:10].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]/C=C\CBr.[OH-:10]>>[H-:21].[CH2:20](/C=C\CBr)[OH:10] 10=20;20,21=21
9917

---

[H:10]/[C:3](=[C:6](\[H:11])/[C:4]([H:12])([H:13])[Br:5])/[C:2]([H:7])([H:8])[H:9].[H:14][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t6\t2')
n_O > σ^*_C-Br C/C=C\[CH2:20][Br:21].[OH-:10]>>C/C=C\[CH2:20][OH:10].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20]/[C:21](=C/C)/CBr.[OH-:10]>>[H:20][OH:10].C/C=[C-:21]\CBr 10=20;20,21=21
9917

---

[H:10]/[C:3](=[C:6](\[H:11])/[C:4]([H:12])([H:13])[Br:5])/[C:2]([H:7])([H:8])[H:9].[H:14][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '12\tsigma\t4\t2')
n_O > σ^*_C-Br C/C=C\[CH2:20][Br:21].[OH-:10]>>C/C=C\[CH2:20][OH:10].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](/C=C\C)Br.[OH-:10]>>[H:20][OH:10].C/C=C\[CH-:21]Br 10=20;20,21=21
9917

---

[H:10]/[C:3](=[C:6](\[H:11])/[C:4]([H:12])([H:13])[Br:5])/[C:2]([H:7])([H:8])[H:9].[H:14][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t6\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C/C=C\[CH2:20][Br:21].[OH-:10]>>C/C=C\[CH2:20][OH:10].[Br-:21] 10=20;20,21=21
π_C=C > σ^*_C-Br C/[CH:10]=[CH:11]\[CH2:20][Br:21].[OH-]>>C[CH:10]1[CH2:20][CH+:11]1.[OH-].[Br-:21] 10,11=10,20;20,21=21
9917

---

[H:10010]/[C:10003](=[C:10006](\[H:10011])/[C:10004]([H:10012])([H:10013])[Br:10005])/[C:10002]([H:10007])([H:10008])[H:10009].[H:10]/[C:3](=[C:6](\[H:11])/[C:4]([H:12])([H:13])[Br:5])/[C:2]([H:7])([H:8])[H:9].[H:14][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10012\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C/C=C\CBr.C/C=C\[CH2:20][Br:21].[OH-:10]>>C/C=C\[CH2:20][OH:10].C/C=C\CBr.[Br-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Br [H:11][CH:10](/C=C\C)Br.C/C=C\[CH2:20][Br:21].[OH-]>>[H+:11].C/C=C\[CH2:20][CH:10](/C=C\C)Br.[OH-].[Br-:21] 10,11=10,20;20,21=21
9919

---

[H:10]/[C:3](=[C:6](\[H:11])/[C:4]([H:12])([H:13])[I:5])/[C:2]([H:7])([H:8])[H:9].[H:14][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tpi\t3\t2; 2\tsigma\t7\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-I C/C=C\[CH2:20][I:21].[OH-:10]>>C/C=C\[CH2:20][OH:10].[I-:21] 10=20;20,21=21
σ_C-H > π_C=C > σ^*_C-I [H:13][CH2:12]/[CH:11]=[CH:10]\[CH2:20][I:21].[OH-]>>[H+:13].[CH2:20]=[CH:10][CH:11]=[CH2:12].[OH-].[I-:21] 10,11=10,20;12,13=11,12;20,21=21
9920

---

[H:10010]/[C:10003](=[C:10006](\[H:10011])/[C:10004]([H:10012])([H:10013])[I:10005])/[C:10002]([H:10007])([H:10008])[H:10009].[H:10]/[C:3](=[C:6](\[H:11])/[C:4]([H:12])([H:13])[I:5])/[C:2]([H:7])([H:8])[H:9].[H:14][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10012\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-I C/C=C\CI.C/C=C\[CH2:20][I:21].[OH-:10]>>C/C=C\[CH2:20][OH:10].C/C=C\CI.[I-:21] 10=20;20,21=21
σ_C-H > σ^*_C-I [H:11][CH:10](/C=C\C)I.C/C=C\[CH2:20][I:21].[OH-]>>[H+:11].C/C=C\[CH2:20][CH:10](/C=C\C)I.[OH-].[I-:21] 10,11=10,20;20,21=21
9922

---

[H:10]/[C:3](=[C:6](\[H:11])/[C:4]([H:12])([H:13])[Cl:5])/[C:2]([H:7])([H:8])[H:9].[H:14][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_O > σ^*_C-Cl C/C=C\[CH2:20][Cl:21].[OH-:10]>>C/C=C\[CH2:20][OH:10].[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20]/[CH:21]=C\CCl.[OH-:10]>>[H]/[C-:21]=C\CCl.[CH3:20][OH:10] 10=20;20,21=21
9923

---

[H:10]/[C:3](=[C:6](\[H:11])/[C:4]([H:12])([H:13])[Cl:5])/[C:2]([H:7])([H:8])[H:9].[H:14][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '12\tsigma\t4\t2; 6\tsigma\t11\t2')
n_O > σ^*_C-Cl C/C=C\[CH2:20][Cl:21].[OH-:10]>>C/C=C\[CH2:20][OH:10].[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](/[C:22](=C\C)/[H:23])Cl.[OH-:10]>>[H-:23].[H:20][OH:10].CC=[C:22]=[CH:21]Cl 10=20;20,21=21,22;22,23=23
9923

---

[H:10][c:2]1[c:9]([c:8]([c:7]([c:6]([c:3]1[H:11])[H:12])[C:4]([H:15])([H:16])[Br:5])[H:13])[H:14].[H:17][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tpi\t3\t2; 2\tpi\t9\t2')
n_O > σ^*_C-Br c1ccc(cc1)[CH2:20][Br:21].[OH-:10]>>c1ccc(cc1)[CH2:20][OH:10].[Br-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C [cH:22]1[cH:23]cc([cH:20][cH:21]1)CBr.[OH-:10]>>[cH-:23]=cc(=[cH:20][OH:10])CBr.[cH:22]=[cH:21] 10=20;20,21=21,22;22,23=23
9926

---

[H:10][c:2]1[c:9]([c:8]([c:7]([c:6]([c:3]1[H:11])[H:12])[C:4]([H:15])([H:16])[Br:5])[H:13])[H:14].[H:17][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t10\t2')
n_O > σ^*_C-Br c1ccc(cc1)[CH2:20][Br:21].[OH-:10]>>c1ccc(cc1)[CH2:20][OH:10].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc(cc1)CBr.[OH-:10]>>[H-:21].c1c[c:20](ccc1CBr)[OH:10] 10=20;20,21=21
9926

---

[H:10][c:2]1[c:9]([c:8]([c:7]([c:6]([c:3]1[H:11])[H:12])[C:4]([H:15])([H:16])[Br:5])[H:13])[H:14].[H:17][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tpi\t7\t2')
n_O > σ^*_C-Br c1ccc(cc1)[CH2:20][Br:21].[OH-:10]>>c1ccc(cc1)[CH2:20][OH:10].[Br-:21] 10=20;20,21=21
n_O > π^*_C-C c1c[cH:20][c:21](cc1)CBr.[OH-:10]>>c(=cc=[c-:21]CBr)c=[cH:20][OH:10] 10=20;20,21=21
9926

---

[H:10008][C:10002]([H:10009])([C:10003]([H:10010])([H:10011])[C:10004]([H:10012])([H:10013])[Br:10005])[C:10006]([H:10014])([H:10015])[Br:10007].[H:8][C:2]([H:9])([C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[Br:5])[C:6]([H:14])([H:15])[Br:7].[H:16][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C(CCBr)CBr.C(C[CH2:20][Br:21])CBr.[OH-:10]>>C(CCBr)[CH2:20][OH:10].C(CCBr)CBr.[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Br C([CH2:11][CH2:10]Br)CBr.C(C[CH2:20][Br:21])CBr.[OH-]>>[CH2+:11]CCBr.C(CCBr)[CH2:20][CH2:10]Br.[OH-].[Br-:21] 10,11=10,20;20,21=21
9931

---

[H:10008][C:10002]([H:10009])([C:10003]([H:10010])([H:10011])[C:10004]([H:10012])([H:10013])[Br:10005])[C:10006]([H:10014])([H:10015])[Br:10007].[H:8][C:2]([H:9])([C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[Br:5])[C:6]([H:14])([H:15])[Br:7].[H:16][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C(CCBr)CBr.C(C[CH2:20][Br:21])CBr.[OH-:10]>>C(CCBr)[CH2:20][OH:10].C(CCBr)CBr.[Br-:21] 10=20;20,21=21
n_Br > σ^*_C-Br C(CC[Br:10])CBr.C(C[CH2:20][Br:21])CBr.[OH-]>>C(CC[Br+:10][CH2:20]CCCBr)CBr.[OH-].[Br-:21] 10=20;20,21=21
9931

---

[H:8][C:2]([H:9])([C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[Br:5])[C:6]([H:14])([H:15])[O:7][H:16].[H:17][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t6\t2')
n_O > σ^*_C-Br C(C[CH2:20][Br:21])CO.[OH-:10]>>C(C[CH2:20][OH:10])CO.[Br-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH2:20](CCBr)[CH2:21]O.[OH-:10]>>[CH2-:21]O.C([CH2:20][OH:10])CBr 10=20;20,21=21
9932

---

[H:8][C:2]([H:9])([C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[Br:5])[C:6]([H:14])([H:15])[O:7][H:16].[H:17][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t10\t2')
n_O > σ^*_C-Br C(C[CH2:20][Br:21])CO.[OH-:10]>>C(C[CH2:20][OH:10])CO.[Br-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CCO)CBr.[OH-:10]>>[H-:21].C(CO)[CH:20](CBr)[OH:10] 10=20;20,21=21
9932

---

[H:8][C:2]([H:9])([C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[Br:5])[C:6]([H:14])([H:15])[O:7][H:16].[H:17][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t3\t2')
n_O > σ^*_C-Br C(C[CH2:20][Br:21])CO.[OH-:10]>>C(C[CH2:20][OH:10])CO.[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CCO)CBr.[OH-:10]>>[H:20][OH:10].C(CO)[CH-:21]CBr 10=20;20,21=21
9932

---

[H:8][C:2]([H:9])([C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[Br:5])[C:6]([H:14])([H:15])[O:7][H:16].[H:17][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '14\tsigma\t6\t2')
n_O > σ^*_C-Br C(C[CH2:20][Br:21])CO.[OH-:10]>>C(C[CH2:20][OH:10])CO.[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CCCBr)O.[OH-:10]>>[H:20][OH:10].C(C[CH-:21]O)CBr 10=20;20,21=21
9932

---

[H:8][C:2]([H:9])([C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[Br:5])[C:6]([H:14])([H:15])[O:7][H:16].[H:17][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsigma\t2\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C(C[CH2:20][Br:21])CO.[OH-:10]>>C(C[CH2:20][OH:10])CO.[Br-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Br [H:10][CH:11](C[CH2:20][Br:21])CO.[OH-]>>[H:10][CH2:20]C[CH+:11]CO.[OH-].[Br-:21] 10,11=10,20;20,21=21
9932

---

[H:8][C:2]([H:9])([C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[Br:5])[C:6]([H:14])([H:15])[O:7][H:16].[H:17][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('17\tsigma\t1\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C(C[CH2:20][Br:21])CO.[OH-:10]>>C(C[CH2:20][OH:10])CO.[Br-:21] 10=20;20,21=21
σ_H-O > σ^*_C-Br [H:10][O-:11].C(C[CH2:20][Br:21])CO>>[H:10][CH2:20]CCCO.[O:11].[Br-:21] 10,11=10,20;20,21=21
9932

---

[H:8][C:2]([H:9])([C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[Br:5])[C:6]([H:14])([H:15])[O:7][H:16].[H:10017][O-:10001].[H:17][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10001\tsigma\t10017\t2')
n_O > σ^*_C-Br C(C[CH2:20][Br:21])CO.[OH-].[OH-:10]>>C(C[CH2:20][OH:10])CO.[OH-].[Br-:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O-:20].C(CCBr)CO.[OH-:10]>>[H-:21].C(CCBr)CO.[OH:10][O-:20] 10=20;20,21=21
9933

---

[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O:5][S:6](=[O:7])(=[O:8])[C:9]([H:17])([H:18])[H:19].[H:20][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tsigma\t3\t2; 2\tsigma\t10\t2')
n_O > σ^*_C-O CC[CH2:20][O:21]S(=O)(=O)C.[OH-:10]>>CC[CH2:20][OH:10].CS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])COS(=O)(=O)C.[OH-:10]>>[H-:23].[H:20][OH:10].CS(=O)(=O)OC[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
9938

---

[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O:5][S:6](=[O:7])(=[O:8])[C:9]([H:17])([H:18])[H:19].[H:20][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '17\tsigma\t9\t2; 6\tpi\t7\t2')
n_O > σ^*_C-O CC[CH2:20][O:21]S(=O)(=O)C.[OH-:10]>>CC[CH2:20][OH:10].CS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_S=O [H:20][CH2:21][S:22](=[O:23])(=O)OCCC.[OH-:10]>>[H:20][OH:10].CCCO[S:22](=[CH2:21])(=O)[O-:23] 10=20;20,21=21,22;22,23=23
9938

---

[H:10][C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[O:5][S:6](=[O:7])(=[O:8])[C:9]([H:17])([H:18])[H:19].[H:20][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '15\tsigma\t4\t2')
n_O > σ^*_C-O CC[CH2:20][O:21]S(=O)(=O)C.[OH-:10]>>CC[CH2:20][OH:10].CS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CC)OS(=O)(=O)C.[OH-:10]>>[H:20][OH:10].CC[CH-:21]OS(=O)(=O)C 10=20;20,21=21
9938

---

[H:8][C:2]([H:9])([H:10])[C@@:3]([H:6])([C:4]([H:11])([H:12])[Br:5])[O:7][H:13].[H:14][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t2\t2; 3\tsigma\t7\t2')
n_O > σ^*_C-Br C[C@@H]([CH2:20][Br:21])O.[OH-:10]>>C[C@@H]([CH2:20][OH:10])O.[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@@H:22](CBr)[OH:23].[OH-:10]>>[H:20][OH:10].[CH2:21]=[C@H:22]CBr.[OH-:23] 10=20;20,21=21,22;22,23=23
9941

---

[H:8][C:2]([H:9])([H:10])[C@@:3]([H:6])([C:4]([H:11])([H:12])[Br:5])[O:7][H:13].[H:14][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_O > σ^*_C-Br C[C@@H]([CH2:20][Br:21])O.[OH-:10]>>C[C@@H]([CH2:20][OH:10])O.[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21](C)(CBr)O.[OH-:10]>>[H:20][OH:10].C[C@@-:21](CBr)O 10=20;20,21=21
9941

---

[H:8][C:6]([H:9])([H:10])[C@@:3]([H:2])([C:4]([H:11])([H:12])[Br:5])[O:7][H:13].[H:14][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('14\tsigma\t1\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C@:21](C)([CH2:22][Br:23])O.[OH-:10]>>[H:20][OH:10].C[C@@:21](=[CH2:22])O.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > σ^*_C-Br [H:20][C@:21](C)([CH2:22][Br:23])O.[H:10][O-:11]>>[H:20][H:10].C[C@@:21](=[CH2:22])O.[O:11].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
9944

---

[H:7][C:4]1([C:2]([O:5]1)([H:3])[H:6])[H:8].[H:9][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsigma\t9\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O [CH2:20]1C[O:21]1.[OH-:10]>>[CH2:20](C[O-:21])[OH:10] 10=20;20,21=21
σ_O-H > σ^*_C-O [H:11][O-:10].[CH2:20]1C[O:21]1>>[H+:11].C([CH2:20][O-:10])[O-:21] 10,11=10,20;20,21=21
9950

---

[H:10007][C:10004]1([C:10002]([O:10005]1)([H:10003])[H:10006])[H:10008].[H:7][C:4]1([C:2]([O:5]1)([H:3])[H:6])[H:8].[H:9][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10002\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O C1CO1.[CH2:20]1C[O:21]1.[OH-:10]>>C1CO1.[CH2:20](C[O-:21])[OH:10] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH2:10]1[CH2:11]O1.[CH2:20]1C[O:21]1.[OH-]>>[CH2+:11]O[CH2:10][CH2:20]C[O-:21].[OH-] 10,11=10,20;20,21=21
9952

---

[H:10][C:2]([H:11])([H:12])[C@:3]([H:6])([C@:4]([H:7])([C:8]([H:13])([H:14])[H:15])[Br:5])[Br:9].[H:16][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t10\t2')
n_O > σ^*_C-Br C[C@H]([C@H:20](C)[Br:21])Br.[OH-:10]>>C[C@H:20]([C@@H](C)Br)[OH:10].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@H]([C@H](C)Br)Br.[OH-:10]>>[H-:21].C[C@@H]([C@@H]([CH2:20][OH:10])Br)Br 10=20;20,21=21
9957

---

[H:10][C:2]([H:11])([H:12])[C@:3]([H:6])([C@:4]([H:7])([C:8]([H:13])([H:14])[H:15])[Br:5])[Br:9].[H:16][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-Br C[C@H]([C@H:20](C)[Br:21])Br.[OH-:10]>>C[C@H:20]([C@@H](C)Br)[OH:10].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H:20]([C@H:21](C)Br)Br.[OH-:10]>>C[C@@H-:21]Br.C[C@@H:20]([OH:10])Br 10=20;20,21=21
9957

---

[H:10][C:2]([H:11])([H:12])[C@:3]([H:6])([C@:4]([H:7])([C:8]([H:13])([H:14])[H:15])[Br:5])[Br:9].[H:16][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t2\t2; 3\tsigma\t9\t2')
n_O > σ^*_C-Br C[C@H]([C@H:20](C)[Br:21])Br.[OH-:10]>>C[C@H:20]([C@@H](C)Br)[OH:10].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH2:21][C@H:22]([C@H](C)Br)[Br:23].[OH-:10]>>[H:20][OH:10].C[C@@H]([C@H:22]=[CH2:21])Br.[Br-:23] 10=20;20,21=21,22;22,23=23
9957

---

[H:10][C:2]([H:11])([H:12])[C@:3]([H:6])([C@:4]([H:7])([C:8]([H:13])([H:14])[H:15])[Br:5])[Br:9].[H:16][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tsigma\t13\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C[C@H]([C@H:20](C)[Br:21])Br.[OH-:10]>>C[C@H:20]([C@@H](C)Br)[OH:10].[Br-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Br [H:11][CH2:10][C@@H:20]([C@@H](C)Br)[Br:21].[OH-]>>[H+:11].C[C@H]([C@@H:20]=[CH2:10])Br.[OH-].[Br-:21] 10,11=10,20;20,21=21
9957

---

[H:10][C:2]([H:11])([H:12])[C@:3]([H:6])([C@:4]([H:7])([C:8]([H:13])([H:14])[H:15])[Br:5])[Br:9].[H:16][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsigma\t16\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C[C@H]([C@H:20](C)[Br:21])Br.[OH-:10]>>C[C@H:20]([C@@H](C)Br)[OH:10].[Br-:21] 10=20;20,21=21
σ_O-H > σ^*_C-Br [H:11][O-:10].C[C@H]([C@H:20](C)[Br:21])Br>>[H+:11].C[C@H:20]([C@@H](C)Br)[O-:10].[Br-:21] 10,11=10,20;20,21=21
9957

---

[H:10002][C:10003]([H:10008])([H:10009])[C:10004]([C:10006]([H:10010])([H:10011])[H:10012])([Br:10007])[Br:10005].[H:2][C:3]([H:8])([H:9])[C:4]([C:6]([H:10])([H:11])[H:12])([Br:7])[Br:5].[H:13][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10004\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH2:21][C:22](C)(Br)[Br:23].CC(C)(Br)Br.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH2:21])Br.CC(C)(Br)Br.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20][CH2:21][C:22](C)(Br)[Br:23].[CH3:10][C:11](C)(Br)Br.[OH-]>>[H:20][CH3:10].C[C:22](=[CH2:21])Br.C[C+:11](Br)Br.[OH-].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
9970

---

[H:14][C:3]1([C:2]([C:10]([C@@:8]([C@@:4]([C:6]1([H:16])[H:17])([H:7])[Br:5])([H:9])[Br:11])([H:18])[H:19])([H:12])[H:13])[H:15].[H:20][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '18\tsigma\t10\t2; 2\tsigma\t12\t2')
n_O > σ^*_C-Br C1CC[C@H]([C@H:20](C1)[Br:21])Br.[OH-:10]>>C1CC[C@H]([C@@H:20](C1)[OH:10])Br.[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C@@H]([C@@H]([CH:21]1[H:20])Br)Br.[OH-:10]>>[H-:23].[H:20][OH:10].C1C[C@@H]([C@@H]([CH:21]=[CH:22]1)Br)Br 10=20;20,21=21,22;22,23=23
9971

---

[H:16][C:8]1([C:7]([C:6]([C@:3]([C@:4]([C:9]1([H:18])[H:19])([H:10])[Br:5])([H:2])[Br:11])([H:12])[H:13])([H:14])[H:15])[H:17].[H:20][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '14\tsigma\t7\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][C@@:21]1(CCCC[C@H:22]1[Br:23])Br.[OH-:10]>>[H:20][OH:10].C1CC[C@@:21](=[C@H:22]C1)Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21]1CC[C@H]([C@H](C1)Br)Br.[OH-:10]>>[H:20][OH:10].C1C[C@H]([C@H](C[CH-:21]1)Br)Br 10=20;20,21=21
9979

---

[H:22][C:9]1([C:10]([C@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '7\tsigma\t6\t2; 3\tsigma\t2\t2')
n_O > σ^*_C-Cl CC[C@H]1CCC[C@@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@@H]([C@H:20]1[OH:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(CCC[C@@H]([C@@H]1Cl)C)[CH2:22][CH3:23].[OH-:10]>>[H:20][OH:10].[CH3-:23].C[C@H]1CCC[C@:21](=[CH2:22])[C@H]1Cl 10=20;20,21=21,22;22,23=23
9983

---

[H:22][C:9]1([C:10]([C@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t18\t2')
n_O > σ^*_C-Cl CC[C@H]1CCC[C@@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@@H]([C@H:20]1[OH:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)[C@H]1CCC[C@@H]([C@@H]1Cl)C.[OH-:10]>>[H-:21].C[C@H]1CCC[C@@H]([C@H]1Cl)[CH:20](C)[OH:10] 10=20;20,21=21
9983

---

[H:22][C:9]1([C:10]([C@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '20\tsigma\t8\t2; 6\tsigma\t4\t2')
n_O > σ^*_C-Cl CC[C@H]1CCC[C@@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@@H]([C@H:20]1[OH:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@@H]([C@@H:23]([C@H:22]1CC)Cl)C.[OH-:10]>>[H:20][OH:10].CC[C@H:22]=[CH:21]CC[C@H](C)[C@H-:23]Cl 10=20;20,21=21,22;22,23=23
9983

---

[H:22][C:9]1([C:10]([C@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_C-Cl CC[C@H]1CCC[C@@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@@H]([C@H:20]1[OH:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@H]1[CH2:20][CH2:21]C[C@@H]([C@@H]1Cl)C.[OH-:10]>>CC[C@@H]([CH2:20][OH:10])[C@H]([C@@H](C)C[CH2-:21])Cl 10=20;20,21=21
9983

---

[H:22][C:9]1([C:10]([C@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '22\tsigma\t9\t2; 8\tsigma\t20\t2')
n_O > σ^*_C-Cl CC[C@H]1CCC[C@@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@@H]([C@H:20]1[OH:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1C[C@@H]([C@@H]([C@H]([CH:22]1[H:23])CC)Cl)C.[OH-:10]>>[H-:23].[H:20][OH:10].CC[C@H]1[CH:22]=[CH:21]C[C@@H]([C@@H]1Cl)C 10=20;20,21=21,22;22,23=23
9983

---

[H:22][C:9]1([C:10]([C@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '24\tsigma\t10\t2; 9\tsigma\t8\t2')
n_O > σ^*_C-Cl CC[C@H]1CCC[C@@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@@H]([C@H:20]1[OH:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@@H]([C@H]([C@H]1C)Cl)CC.[OH-:10]>>[H:20][OH:10].CC[C@@H]([CH2-:23])[C@H]([C@@H](C)[CH:21]=[CH2:22])Cl 10=20;20,21=21,22;22,23=23
9983

---

[H:22][C:9]1([C:10]([C@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_C-Cl CC[C@H]1CCC[C@@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@@H]([C@H:20]1[OH:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20]1(CCC[C@@H]([C@H]1Cl)CC)C.[OH-:10]>>[H-:21].CC[C@H]1CCC[C@:20]([C@@H]1Cl)(C)[OH:10] 10=20;20,21=21
9983

---

[H:22][C:9]1([C:10]([C@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tsigma\t4\t2; 11\tsigma\t14\t2')
n_O > σ^*_C-Cl CC[C@H]1CCC[C@@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@@H]([C@H:20]1[OH:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1([C@H:22](CCC[C@@H]1CC)[CH3:23])Cl.[OH-:10]>>[H:20][OH:10].[CH3-:23].CC[C@H]1CCC[C@H:22]=[C@@:21]1Cl 10=20;20,21=21,22;22,23=23
9983

---

[H:22][C:9]1([C:10]([C@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t15\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Cl CC[C@H]1CCC[C@@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@@H]([C@H:20]1[OH:10])C.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH2:10]C[C@H]1CCC[C@@H]([C@@H:20]1[Cl:21])C.[OH-]>>[H+:11].C[C@H]1CCC[C@H]2[C@@H:20]1[CH2:10]C2.[OH-].[Cl-:21] 10,11=10,20;20,21=21
9983

---

[H:22][C:9]1([C:10]([C@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t7\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Cl CC[C@H]1CCC[C@@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@@H]([C@H:20]1[OH:10])C.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][C@@:10]1(CCC[C@@H]([C@@H:20]1[Cl:21])C)CC.[OH-]>>[H+:11].CC[C@@:10]1=[C@@H:20][C@H](CCC1)C.[OH-].[Cl-:21] 10,11=10,20;20,21=21
9983

---

[H:22][C:9]1([C:10]([C@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('11\tsigma\t12\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Cl CC[C@H]1CCC[C@@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@@H]([C@H:20]1[OH:10])C.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][C@@:10]1(CCC[C@@H]([C@H:20]1[Cl:21])CC)C.[OH-]>>[H+:11].CC[C@H]1CCC[C@@:10](=[C@H:20]1)C.[OH-].[Cl-:21] 10,11=10,20;20,21=21
9983

---

[H:22][C:9]1([C:10]([C@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('26\tsigma\t14\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Cl CC[C@H]1CCC[C@@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@@H]([C@H:20]1[OH:10])C.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Cl [H:10][CH2:11][C@H]1CCC[C@@H]([C@H:20]1[Cl:21])CC.[OH-]>>[H][C@:20]1([C@H](CCC[C@@H]1CC)[CH2+:11])[H:10].[OH-].[Cl-:21] 10,11=10,20;20,21=21
9983

---

[H:17][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:15])[H:16])([H:2])[C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[H:28])([H:11])[Cl:5])([H:10])[C:12]([H:21])([H:22])[H:23])([H:19])[H:20])[H:18].[H:29][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '17\tsigma\t7\t2; 6\tsigma\t15\t2')
n_O > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.[OH-:10]>>[H:20][OH:10].CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1C[C@@H]([C@@H]([C@H]([CH:22]1[H:23])CC)Cl)C.[OH-:10]>>[H-:23].[H:20][OH:10].CC[C@H]1[CH:22]=[CH:21]C[C@@H]([C@@H]1Cl)C 10=20;20,21=21,22;22,23=23
9986

---

[H:17][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:15])[H:16])([H:2])[C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[H:28])([H:11])[Cl:5])([H:10])[C:12]([H:21])([H:22])[H:23])([H:19])[H:20])[H:18].[H:29][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tsigma\t3\t2')
n_O > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.[OH-:10]>>[H:20][OH:10].CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[CH2:20][C@H:21]1CCC[C@@H]([C@@H]1Cl)C.[OH-:10]>>C[CH2:20][OH:10].C[C@H]1CCC[C@H-:21][C@H]1Cl 10=20;20,21=21
9986

---

[H:17][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:15])[H:16])([H:2])[C:13]([H:24])([H:25])[C:14]([H:26])([H:27])[H:28])([H:11])[Cl:5])([H:10])[C:12]([H:21])([H:22])[H:23])([H:19])[H:20])[H:18].[H:29][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('29\tsigma\t1\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.[OH-:10]>>[H:20][OH:10].CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[Cl:23])C)CC.[H:10][O-:11]>>[H:20][H:10].CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[O:11].[Cl-:23] 10,11=10,20;20,21=21,22;22,23=23
9986

---

[H:17][C:7]1([C:6]([C@:3]([C@:4]([C@@:9]([C:8]1([H:19])[H:20])([H:10])[C:12]([H:21])([H:22])[C:13]([H:23])([H:24])[H:25])([H:11])[Cl:5])([H:2])[C:14]([H:26])([H:27])[H:28])([H:15])[H:16])[H:18].[H:29][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('13\tsigma\t12\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@H:22]1[Cl:23])CC)C.[OH-:10]>>[H:20][OH:10].CC[C@H]1CCC[C@@:21](=[C@H:22]1)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@H:22]1[Cl:23])[CH2:11][CH3:10])C.[OH-]>>[H:20][CH3:10].C[C@@:21]1=[C@H:22][C@H](CCC1)[CH2+:11].[OH-].[Cl-:23] 10,11=10,20;20,21=21,22;22,23=23
9989

---

[H:22][C:9]1([C:10]([C@@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '12\tsigma\t11\t2; 10\tsigma\t24\t2')
n_O > σ^*_C-Cl CC[C@H]1CCC[C@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@H]([C@H:20]1[OH:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C@@H]([C@H]([C@:21]1([H:20])C)Cl)CC.[OH-:10]>>[H-:23].[H:20][OH:10].CC[C@H]1CC[CH:22]=[C@:21]([C@@H]1Cl)C 10=20;20,21=21,22;22,23=23
9991

---

[H:22][C:9]1([C:10]([C@@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '26\tsigma\t14\t2; 11\tsigma\t12\t2')
n_O > σ^*_C-Cl CC[C@H]1CCC[C@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@H]([C@H:20]1[OH:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@@:22]1(CCC[C@@H]([C@H]1Cl)CC)[H:23].[OH-:10]>>[H-:23].[H:20][OH:10].CC[C@H]1CCC[C@@:22](=[CH2:21])[C@@H]1Cl 10=20;20,21=21,22;22,23=23
9991

---

[H:22][C:9]1([C:10]([C@@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '26\tsigma\t14\t2')
n_O > σ^*_C-Cl CC[C@H]1CCC[C@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@H]([C@H:20]1[OH:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@H]1CCC[C@@H]([C@H]1Cl)CC.[OH-:10]>>[H:20][OH:10].CC[C@H]1CCC[C@H]([C@@H]1Cl)[CH2-:21] 10=20;20,21=21
9991

---

[H:22][C:9]1([C:10]([C@@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('29\tsigma\t1\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Cl CC[C@H]1CCC[C@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@H]([C@H:20]1[OH:10])C.[Cl-:21] 10=20;20,21=21
σ_H-O > σ^*_C-Cl [H:10][O-:11].CC[C@H]1CCC[C@H]([C@@H:20]1[Cl:21])C>>[H][C@:20]1([C@@H](CCC[C@@H]1CC)C)[H:10].[O:11].[Cl-:21] 10,11=10,20;20,21=21
9991

---

[H:13][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:12])([C:10]([H:17])([H:18])[H:19])[Br:5])([H:9])[Br:11])([H:15])[H:16])[H:14].[H:20][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tsigma\t8\t2; 7\tsigma\t15\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.[OH-:10]>>[H:20][OH:10].C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C@@]([C@:21]1([H:20])Br)(C)Br.[OH-:10]>>[H-:23].[H:20][OH:10].C[C@]1(CC[CH:22]=[C@:21]1Br)Br 10=20;20,21=21,22;22,23=23
9994

---

[H:13][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:12])([C:10]([H:17])([H:18])[H:19])[Br:5])([H:9])[Br:11])([H:15])[H:16])[H:14].[H:20][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.[OH-:10]>>[H:20][OH:10].C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@]1([CH2:20][CH2:21]C[C@H]1Br)Br.[OH-:10]>>C[C@@]([CH2:20][OH:10])([C@@H](C[CH2-:21])Br)Br 10=20;20,21=21
9999

---

[H:13][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:12])([C:10]([H:17])([H:18])[H:19])[Br:5])([H:9])[Br:11])([H:15])[H:16])[H:14].[H:20][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tsigma\t8\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.[OH-:10]>>[H:20][OH:10].C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-Br [H:20][C@:21]1(CCC[C@@:22]1(C)[Br:23])Br.[OH-:10]>>[H:20][OH:10].C[C@:22]1=[C@@:21](CCC1)Br.[Br-:23] 10=20;20,21=21,22;22,23=23
9999

---

[H:13][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:12])([C:10]([H:17])([H:18])[H:19])[Br:5])([H:9])[Br:11])([H:15])[H:16])[H:14].[H:20][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('11\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.[OH-:10]>>[H:20][OH:10].C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_Br > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])[Br:10].[OH-]>>[H:20][Br+:10][C@@H]1CC[CH:21]=[C@:22]1C.[OH-].[Br-:23] 10=20;20,21=21,22;22,23=23
9999

---

[H:13][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:12])([C:10]([H:17])([H:18])[H:19])[Br:5])([H:9])[Br:11])([H:15])[H:16])[H:14].[H:20][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('20\tsigma\t1\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.[OH-:10]>>[H:20][OH:10].C[C@@:22]1=[CH:21]CC[C@H]1Br.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_H-O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.[H:10][O-:11]>>[H:20][H:10].C[C@@:22]1=[CH:21]CC[C@H]1Br.[O:11].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
9999

---

[H:10013][C:10006]1([C:10007]([C@@:10008]([C@:10004]([C:10003]1([H:10002])[H:10012])([C:10010]([H:10017])([H:10018])[H:10019])[Br:10005])([H:10009])[Br:10011])([H:10015])[H:10016])[H:10014].[H:13][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:12])([C:10]([H:17])([H:18])[H:19])[Br:5])([H:9])[Br:11])([H:15])[H:16])[H:14].[H:20][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10004\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.C[C@]1(CCC[C@H]1Br)Br.[OH-:10]>>[H:20][OH:10].C[C@@:22]1=[CH:21]CC[C@H]1Br.C[C@]1(CCC[C@H]1Br)Br.[Br-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.C[C@:11]1([CH2:10]CC[C@H]1Br)Br.[OH-]>>[H:20][CH2:10]CC[C@H]([C@+:11](C)Br)Br.C[C@@:22]1=[CH:21]CC[C@H]1Br.[OH-].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
10001

---

[H:15][C:6]1=[C:5]([C:2](=[C:1]([C:4](=[C:3]1[H:12])[H:13])[F:11])[N+:7](=[O:8])[O-:9])[H:14].[H:16][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '5\tpi\t6\t2; 3\tpi\t4\t2')
n_O > π^*_C=C C1=C[C:21](=[C:20](C=C1)F)[N+](=O)[O-].[OH-:10]>>C1=C[C-:21]([C:20](C=C1)([OH:10])F)[N+](=O)[O-] 10=20;20,21=21
n_O > π^*_C=C > π^*_C=C [CH:21]1=[CH:20]C(=C([CH:23]=[CH:22]1)F)[N+](=O)[O-].[OH-:10]>>[CH-:23]1[CH:22]=[CH:21][CH:20](C(=C1F)[N+](=O)[O-])[OH:10] 10=20;20,21=21,22;22,23=23
10004

---

[H:15][C:6]1=[C:5]([C:2](=[C:1]([C:4](=[C:3]1[H:12])[H:13])[F:11])[N+:7](=[O:8])[O-:9])[H:14].[H:16][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '15\tsigma\t6\t2; 3\tsigma\t12\t2')
n_O > π^*_C=C C1=C[C:21](=[C:20](C=C1)F)[N+](=O)[O-].[OH-:10]>>C1=C[C-:21]([C:20](C=C1)([OH:10])F)[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][C:21]1=CC(=C(C=[C:22]1[H:23])F)[N+](=O)[O-].[OH-:10]>>[H-:23].[H:20][OH:10].C1=[C:21]=[C:22]=CC(=C1[N+](=O)[O-])F 10=20;20,21=21,22;22,23=23
10004

---

[H:15][C:6]1=[C:5]([C:2](=[C:1]([C:4](=[C:3]1[H:12])[H:13])[F:11])[N+:7](=[O:8])[O-:9])[H:14].[H:16][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '4\tsigma\t13\t2')
n_O > π^*_C=C C1=C[C:21](=[C:20](C=C1)F)[N+](=O)[O-].[OH-:10]>>C1=C[C-:21]([C:20](C=C1)([OH:10])F)[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20]1=CC=CC(=C1F)[N+](=O)[O-].[OH-:10]>>[H-:21].C1=CC(=C([C:20](=C1)[OH:10])F)[N+](=O)[O-] 10=20;20,21=21
10004

---

[H:15][C:6]1=[C:5]([C:2](=[C:1]([C:4](=[C:3]1[H:12])[H:13])[F:11])[N+:7](=[O:8])[O-:9])[H:14].[H:16][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_O > π^*_C=C C1=C[C:21](=[C:20](C=C1)F)[N+](=O)[O-].[OH-:10]>>C1=C[C-:21]([C:20](C=C1)([OH:10])F)[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_C-C C1=CC(=[C:20]([CH:21]=C1)F)[N+](=O)[O-].[OH-:10]>>[CH-:21]=CC=CC(=[C:20]([OH:10])F)[N+](=O)[O-] 10=20;20,21=21
10004

---

[H:15][C:6]1=[C:5]([C:2](=[C:1]([C:4](=[C:3]1[H:12])[H:13])[F:11])[N+:7](=[O:8])[O-:9])[H:14].[H:16][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '14\tsigma\t5\t2; 2\tsigma\t7\t2')
n_O > π^*_C=C C1=C[C:21](=[C:20](C=C1)F)[N+](=O)[O-].[OH-:10]>>C1=C[C-:21]([C:20](C=C1)([OH:10])F)[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][C:21]1=CC=CC(=[C:22]1[N+:23](=O)[O-])F.[OH-:10]>>[H:20][OH:10].C1=CC(=[C:22]=[C:21]=C1)F.[N:23](=O)[O-] 10=20;20,21=21,22;22,23=23
10004

---

[H:15][C:6]1=[C:5]([C:2](=[C:1]([C:4](=[C:3]1[H:12])[H:13])[F:11])[N+:7](=[O:8])[O-:9])[H:14].[H:16][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '6\tsigma\t15\t2')
n_O > π^*_C=C C1=C[C:21](=[C:20](C=C1)F)[N+](=O)[O-].[OH-:10]>>C1=C[C-:21]([C:20](C=C1)([OH:10])F)[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20]1=CC(=C(C=C1)F)[N+](=O)[O-].[OH-:10]>>[H-:21].C1=CC(=C(C=[C:20]1[OH:10])[N+](=O)[O-])F 10=20;20,21=21
10004

---

[H:15][C:6]1=[C:5]([C:2](=[C:1]([C:4](=[C:3]1[H:12])[H:13])[F:11])[N+:7](=[O:8])[O-:9])[H:14].[H:16][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tpi\t3\t2; 6\tsigma\t15\t2', '1\tpi\t2\t2')
n_O > π^*_C=C C1=C[C:21](=[C:20](C=C1)F)[N+](=O)[O-].[OH-:10]>>C1=C[C-:21]([C:20](C=C1)([OH:10])F)[N+](=O)[O-] 10=20;20,21=21
σ_C-H > π_C=C > π^*_C=C [H:13][C:12]1=C[C:21](=[C:20]([CH:10]=[CH:11]1)F)[N+](=O)[O-].[OH-]>>[H+:13].[CH:11]1=[C:12]=C[C-:21]([C:20](=[CH:10]1)F)[N+](=O)[O-].[OH-] 10,11=10,20;12,13=11,12;20,21=21
10004

---

[H:15][C:6]1=[C:5]([C:2](=[C:1]([C:4](=[C:3]1[H:12])[H:13])[F:11])[N+:7](=[O:8])[O-:9])[H:14].[H:16][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t7\t2', '1\tpi\t2\t2')
n_O > π^*_C=C C1=C[C:21](=[C:20](C=C1)F)[N+](=O)[O-].[OH-:10]>>C1=C[C-:21]([C:20](C=C1)([OH:10])F)[N+](=O)[O-] 10=20;20,21=21
σ_O-N > π^*_C=C C1=C[C:21](=[C:20](C=C1)F)[N+:11](=O)[O-:10].[OH-]>>C1=C[C-:21]([C:20](C=C1)([O-:10])F)[N+2:11]=O.[OH-] 10,11=10,20;20,21=21
10004

---

[H:13][C:4]1=[C:3]([C:6](=[C:5]([C@@:1]([C-:2]1[N+:8](=[O:9])[O-:11])([O:7][H:16])[F:10])[H:14])[H:15])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '15\tsigma\t6\t2; 3\tpi\t4\t2')
n_C > σ^*_C-F C1=C[C-:10]([C@:20](C=C1)(O)[F:21])[N+](=O)[O-]>>C1=C[C:10](=[C@@:20](C=C1)O)[N+](=O)[O-].[F-:21] 10=20;20,21=21
n_C > σ^*_H-C > π^*_C=C [H:20][C:21]1=C[C@@]([C-:10]([CH:23]=[CH:22]1)[N+](=O)[O-])(O)F>>[H:20][C:10]1([CH-:23][CH:22]=[C:21]=C[C@@]1(O)F)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
10007

---

[H:13][C:4]1=[C:3]([C:6](=[C:5]([C@@:1]([C-:2]1[N+:8](=[O:9])[O-:11])([O:7][H:16])[F:10])[H:14])[H:15])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '6\tsigma\t15\t2')
n_C > σ^*_C-F C1=C[C-:10]([C@:20](C=C1)(O)[F:21])[N+](=O)[O-]>>C1=C[C:10](=[C@@:20](C=C1)O)[N+](=O)[O-].[F-:21] 10=20;20,21=21
n_C > σ^*_C-H [H:21][C:20]1=C[C@@]([C-:10](C=C1)[N+](=O)[O-])(O)F>>[H-:21].C1=C[C:10]2([C:20]1=C[C@@]2(O)F)[N+](=O)[O-] 10=20;20,21=21
10007

---

[H:13][C:4]1=[C:3]([C:6](=[C:5]([C@@:1]([C-:2]1[N+:8](=[O:9])[O-:11])([O:7][H:16])[F:10])[H:14])[H:15])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '10\tsigma\t1\t2')
n_C > σ^*_C-F C1=C[C-:10]([C@:20](C=C1)(O)[F:21])[N+](=O)[O-]>>C1=C[C:10](=[C@@:20](C=C1)O)[N+](=O)[O-].[F-:21] 10=20;20,21=21
n_C > σ^*_F-C C1=C[C-:10]([C@:21](C=C1)(O)[F:20])[N+](=O)[O-]>>C1=C[C@@-:21]([C:10](C=C1)([N+](=O)[O-])[F:20])O 10=20;20,21=21
10007

---

[H:13][C:4]1=[C:3]([C:6](=[C:5]([C@@:1]([C-:2]1[N+:8](=[O:9])[O-:11])([O:7][H:16])[F:10])[H:14])[H:15])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '11\tsigma\t8\t2')
n_C > σ^*_C-F C1=C[C-:10]([C@:20](C=C1)(O)[F:21])[N+](=O)[O-]>>C1=C[C:10](=[C@@:20](C=C1)O)[N+](=O)[O-].[F-:21] 10=20;20,21=21
n_C > σ^*_O-N C1=C[C-:10]([C@](C=C1)(O)F)[N+:21](=O)[O-:20]>>C1=C[C:10]([C@](C=C1)(O)F)([N:21]=O)[O-:20] 10=20;20,21=21
10007

---

[H:13][C:4]1=[C:3]([C:6](=[C:5]([C@@:1]([C-:2]1[N+:8](=[O:9])[O-:11])([O:7][H:16])[F:10])[H:14])[H:15])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('3\tsigma\t12\t2', '1\tsigma\t10\t2')
n_C > σ^*_C-F C1=C[C-:10]([C@:20](C=C1)(O)[F:21])[N+](=O)[O-]>>C1=C[C:10](=[C@@:20](C=C1)O)[N+](=O)[O-].[F-:21] 10=20;20,21=21
σ_C-H > σ^*_C-F [H:11][C:10]1=C[C-]([C@:20](C=C1)(O)[F:21])[N+](=O)[O-]>>[H+:11].C1=C[C@@:20]2([C:10]1=C[C-]2[N+](=O)[O-])O.[F-:21] 10,11=10,20;20,21=21
10007

---

[H:13][C:4]1=[C:3]([C:6](=[C:5]([C@@:1]([C-:2]1[N+:8](=[O:9])[O-:11])([O:7][H:16])[F:10])[H:14])[H:15])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('5\tpi\t6\t2; 3\tsigma\t12\t2', '1\tsigma\t10\t2')
n_C > σ^*_C-F C1=C[C-:10]([C@:20](C=C1)(O)[F:21])[N+](=O)[O-]>>C1=C[C:10](=[C@@:20](C=C1)O)[N+](=O)[O-].[F-:21] 10=20;20,21=21
σ_C-H > π_C=C > σ^*_C-F [H:13][C:12]1=C[C-]([C@:20]([CH:10]=[CH:11]1)(O)[F:21])[N+](=O)[O-]>>[H+:13].[CH:11]1=[C:12]=C[C-]([C@@:20](=[CH:10]1)O)[N+](=O)[O-].[F-:21] 10,11=10,20;12,13=11,12;20,21=21
10007

---

[H:15][c:7]1[c:6]([c:2]([c:1]([c:9]([c:8]1[H:16])[N+:10](=[O:11])[O-:12])[O:3][H:4])[H:13])[H:14].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '15\tsigma\t7\t2; 6\tpi\t2\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccc1[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1ccc(c(c1)[N+](=O)[O-])[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C:C [H:20][c:21]1[cH:22][cH:23]c(c(c1)[N+](=O)[O-])O.[OH-:10]>>[H:20][OH:10].[cH-:23]1[cH:22][c:21]cc(c1O)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
10010

---

[H:15][c:7]1[c:6]([c:2]([c:1]([c:9]([c:8]1[H:16])[N+:10](=[O:11])[O-:12])[O:3][H:4])[H:13])[H:14].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '11\tpi\t10\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccc1[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1ccc(c(c1)[N+](=O)[O-])[O-:21] 10=20;20,21=21
n_O > π^*_O=N c1ccc(c(c1)[N+:21](=[O:20])[O-])O.[OH-:10]>>c1ccc(c(c1)[N:21]([O-])[O:20][OH:10])O 10=20;20,21=21
10010

---

[H:15][c:7]1[c:6]([c:2]([c:1]([c:9]([c:8]1[H:16])[N+:10](=[O:11])[O-:12])[O:3][H:4])[H:13])[H:14].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '15\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccc1[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1ccc(c(c1)[N+](=O)[O-])[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1ccc(c(c1)[N+](=O)[O-])O.[OH-:10]>>[H:20][OH:10].c1cc(c(c[c-:21]1)[N+](=O)[O-])O 10=20;20,21=21
10010

---

[H:15][c:7]1[c:6]([c:2]([c:1]([c:9]([c:8]1[H:16])[N+:10](=[O:11])[O-:12])[O:3][H:4])[H:13])[H:14].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('1\tsigma\t2\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccc1[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1ccc(c(c1)[N+](=O)[O-])[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21][c:10]1[cH:11]cccc1[N+](=O)[O-].[OH-]>>[H:20][c:10](=c(c=cc=[cH+:11])[N+](=O)[O-])[O-:21].[OH-] 10,11=10,20;20,21=21
10010

---

[H:13][C:4]1=[C:3]([C:6](=[C:5]([C@:1]([C-:2]1[N+:8](=[O:9])[O-:11])([O:7][H:16])[F:10])[H:14])[H:15])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '13\tsigma\t4\t2; 3\tsigma\t6\t2')
n_C > σ^*_C-F C1=C[C-:10]([C@@:20](C=C1)(O)[F:21])[N+](=O)[O-]>>C1=C[C:10](=[C@:20](C=C1)O)[N+](=O)[O-].[F-:21] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C[C@]([C-:10]1[N+](=O)[O-])(O)F>>[H:20][C:10]([C:21]#[CH:22])([C@@](C=[CH-:23])(O)F)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
10013

---

[H:13][C:4]1=[C:3]([C:6](=[C:5]([C@:1]([C-:2]1[N+:8](=[O:9])[O-:11])([O:7][H:16])[F:10])[H:14])[H:15])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '15\tsigma\t6\t2; 3\tpi\t4\t2')
n_C > σ^*_C-F C1=C[C-:10]([C@@:20](C=C1)(O)[F:21])[N+](=O)[O-]>>C1=C[C:10](=[C@:20](C=C1)O)[N+](=O)[O-].[F-:21] 10=20;20,21=21
n_C > σ^*_H-C > π^*_C=C [H:20][C:21]1=C[C@]([C-:10]([CH:23]=[CH:22]1)[N+](=O)[O-])(O)F>>[H:20][C:10]1([CH-:23][CH:22]=[C:21]=C[C@]1(O)F)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
10013

---

[H:13][C:4]1=[C:3]([C:6](=[C:5]([C@:1]([C-:2]1[N+:8](=[O:9])[O-:11])([O:7][H:16])[F:10])[H:14])[H:15])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '15\tsigma\t6\t2; 3\tsigma\t12\t2')
n_C > σ^*_C-F C1=C[C-:10]([C@@:20](C=C1)(O)[F:21])[N+](=O)[O-]>>C1=C[C:10](=[C@:20](C=C1)O)[N+](=O)[O-].[F-:21] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-H [H:23][C:22]1=C[C-:10]([C@@](C=[C:21]1[H:20])(O)F)[N+](=O)[O-]>>[H-:23].[H:20][C:10]1(C=[C:22]=[C:21]=C[C@]1(O)F)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
10013

---

[H:13][C:4]1=[C:3]([C:6](=[C:5]([C@:1]([C-:2]1[N+:8](=[O:9])[O-:11])([O:7][H:16])[F:10])[H:14])[H:15])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '10\tsigma\t1\t2')
n_C > σ^*_C-F C1=C[C-:10]([C@@:20](C=C1)(O)[F:21])[N+](=O)[O-]>>C1=C[C:10](=[C@:20](C=C1)O)[N+](=O)[O-].[F-:21] 10=20;20,21=21
n_C > σ^*_F-C C1=C[C-:10]([C@@:21](C=C1)(O)[F:20])[N+](=O)[O-]>>C1=C[C@-:21]([C:10](C=C1)([N+](=O)[O-])[F:20])O 10=20;20,21=21
10013

---

[H:13][C:4]1=[C:3]([C:6](=[C:5]([C@:1]([C-:2]1[N+:8](=[O:9])[O-:11])([O:7][H:16])[F:10])[H:14])[H:15])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('3\tsigma\t6\t2', '1\tsigma\t10\t2')
n_C > σ^*_C-F C1=C[C-:10]([C@@:20](C=C1)(O)[F:21])[N+](=O)[O-]>>C1=C[C:10](=[C@:20](C=C1)O)[N+](=O)[O-].[F-:21] 10=20;20,21=21
σ_C-C > σ^*_C-F [CH:10]1=C[C-]([C@@:20](C=[CH:11]1)(O)[F:21])[N+](=O)[O-]>>[CH+:11]=C[C@:20]1([CH:10]=C[C-]1[N+](=O)[O-])O.[F-:21] 10,11=10,20;20,21=21
10013

---

[H:13][C:4]1=[C:3]([C:6](=[C:5]([C@:1]([C-:2]1[N+:8](=[O:9])[O-:11])([O:7][H:16])[F:10])[H:14])[H:15])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('6\tsigma\t3\t2', '1\tsigma\t10\t2')
n_C > σ^*_C-F C1=C[C-:10]([C@@:20](C=C1)(O)[F:21])[N+](=O)[O-]>>C1=C[C:10](=[C@:20](C=C1)O)[N+](=O)[O-].[F-:21] 10=20;20,21=21
σ_C-C > σ^*_C-F [CH:11]1=C[C-]([C@@:20](C=[CH:10]1)(O)[F:21])[N+](=O)[O-]>>[CH+:11]=C[C-]([C@:20]1(C=[CH:10]1)O)[N+](=O)[O-].[F-:21] 10,11=10,20;20,21=21
10013

---

[H:15][C:6]1=[C:5]([C:2](=[C:1]([C:4](=[C:3]1[H:12])[H:13])[Cl:11])[N+:7](=[O:8])[O-:9])[H:14].[H:16][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '5\tpi\t6\t2; 3\tsigma\t12\t2')
n_O > π^*_C=C C1=C[C:21](=[C:20](C=C1)Cl)[N+](=O)[O-].[OH-:10]>>C1=C[C-:21]([C:20](C=C1)([OH:10])Cl)[N+](=O)[O-] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-H [H:23][C:22]1=CC(=C([CH:20]=[CH:21]1)[N+](=O)[O-])Cl.[OH-:10]>>[H-:23].[CH:21]1=[C:22]=CC(=C([CH:20]1[OH:10])[N+](=O)[O-])Cl 10=20;20,21=21,22;22,23=23
10016

---

[H:15][C:6]1=[C:5]([C:2](=[C:1]([C:4](=[C:3]1[H:12])[H:13])[Cl:11])[N+:7](=[O:8])[O-:9])[H:14].[H:16][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsp3\tNone\t2', '4\tpi\t3\t2; 6\tpi\t5\t2')
n_O > π^*_C=C C1=C[C:21](=[C:20](C=C1)Cl)[N+](=O)[O-].[OH-:10]>>C1=C[C-:21]([C:20](C=C1)([OH:10])Cl)[N+](=O)[O-] 10=20;20,21=21
n_O > π^*_C=C > π^*_C=C [CH:22]1=[CH:23]C(=C([CH:20]=[CH:21]1)Cl)[N+](=O)[O-].[OH-:10]>>[CH-:23]1[CH:22]=[CH:21][CH:20](C(=C1[N+](=O)[O-])Cl)[OH:10] 10=20;20,21=21,22;22,23=23
10016

---

[H:10015][C:10006]1=[C:10005]([C:10002](=[C:10001]([C:10004](=[C:10003]1[H:10012])[H:10013])[Cl:10011])[N+:10007](=[O:10008])[O-:10009])[H:10014].[H:15][C:6]1=[C:5]([C:2](=[C:1]([C:4](=[C:3]1[H:12])[H:13])[Cl:11])[N+:7](=[O:8])[O-:9])[H:14].[H:16][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_O > π^*_C=C C1=CC(=C(C=C1)Cl)[N+](=O)[O-].C1=C[C:21](=[C:20](C=C1)Cl)[N+](=O)[O-].[OH-:10]>>C1=C[C-:21]([C:20](C=C1)([OH:10])Cl)[N+](=O)[O-].C1=CC(=C(C=C1)Cl)[N+](=O)[O-] 10=20;20,21=21
π_C=C > π^*_C=C C1=C[C:10](=[C:11](C=C1)Cl)[N+](=O)[O-].C1=C[C:21](=[C:20](C=C1)Cl)[N+](=O)[O-].[OH-]>>C1=C[C-:21]([C:20](C=C1)([C:10]2(C=CC=C[C+:11]2Cl)[N+](=O)[O-])Cl)[N+](=O)[O-].[OH-] 10,11=10,20;20,21=21
10018

---

[H:10015][C:10006]1=[C:10005]([C:10002](=[C:10001]([C:10004](=[C:10003]1[H:10012])[H:10013])[Cl:10011])[N+:10007](=[O:10008])[O-:10009])[H:10014].[H:15][C:6]1=[C:5]([C:2](=[C:1]([C:4](=[C:3]1[H:12])[H:13])[Cl:11])[N+:7](=[O:8])[O-:9])[H:14].[H:16][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2') ('10006\tpi\t10005\t2; 10002\tsigma\t10007\t2', '1\tpi\t2\t2')
n_O > π^*_C=C C1=CC(=C(C=C1)Cl)[N+](=O)[O-].C1=C[C:21](=[C:20](C=C1)Cl)[N+](=O)[O-].[OH-:10]>>C1=C[C-:21]([C:20](C=C1)([OH:10])Cl)[N+](=O)[O-].C1=CC(=C(C=C1)Cl)[N+](=O)[O-] 10=20;20,21=21
σ_C-N > π_C=C > π^*_C=C [CH:10]1=[CH:11][C:12](=C(C=C1)Cl)[N+:13](=O)[O-].C1=C[C:21](=[C:20](C=C1)Cl)[N+](=O)[O-].[OH-]>>C1=C[C-:21]([C:20](C=C1)([CH:10]2C=CC(=[C:12]=[CH:11]2)Cl)Cl)[N+](=O)[O-].[N+2:13](=O)[O-].[OH-] 10,11=10,20;12,13=11,12;20,21=21
10018

---

[H:13][C:4]1=[C:3]([C:6](=[C:5]([C@@:1]([C-:2]1[N+:8](=[O:9])[O-:11])([O:7][H:16])[Cl:10])[H:14])[H:15])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('2\tsp3\tNone\t2', '16\tsigma\t7\t2')
n_C > σ^*_C-Cl C1=C[C-:10]([C@:20](C=C1)(O)[Cl:21])[N+](=O)[O-]>>C1=C[C:10](=[C@@:20](C=C1)O)[N+](=O)[O-].[Cl-:21] 10=20;20,21=21
n_C > σ^*_H-O [H:20][O:21][C@]1(C=CC=C[C-:10]1[N+](=O)[O-])Cl>>[H:20][C:10]1(C=CC=C[C@@]1([O-:21])Cl)[N+](=O)[O-] 10=20;20,21=21
10019

---

[H:13][C:4]1=[C:3]([C:6](=[C:5]([C@@:1]([C-:2]1[N+:8](=[O:9])[O-:11])([O:7][H:16])[Cl:10])[H:14])[H:15])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('5\tpi\t6\t2', '1\tsigma\t10\t2')
n_C > σ^*_C-Cl C1=C[C-:10]([C@:20](C=C1)(O)[Cl:21])[N+](=O)[O-]>>C1=C[C:10](=[C@@:20](C=C1)O)[N+](=O)[O-].[Cl-:21] 10=20;20,21=21
π_C=C > σ^*_C-Cl C1=C[C-]([C@:20]([CH:10]=[CH:11]1)(O)[Cl:21])[N+](=O)[O-]>>C1=C[C-]([C@@:20](=[CH:10][CH+:11]1)O)[N+](=O)[O-].[Cl-:21] 10,11=10,20;20,21=21
10019

---

[H:15][c:7]1[c:6]([c:2]([c:1]([c:9]([c:8]1[H:16])[N+:10](=[O:11])[O-:12])[O:3][H:4])[H:13])[H:14].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccc1[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1ccc(c(c1)[N+](=O)[O-])[O-:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]c1ccccc1[N+](=O)[O-].[OH-:10]>>[H-:21].c1ccc(c(c1)[N+](=O)[O-])[O:20][OH:10] 10=20;20,21=21
10022

---

[H:15][c:7]1[c:6]([c:2]([c:1]([c:9]([c:8]1[H:16])[N+:10](=[O:11])[O-:12])[O:3][H:4])[H:13])[H:14].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccc1[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1ccc(c(c1)[N+](=O)[O-])[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cccc(c1O)[N+](=O)[O-].[OH-:10]>>[H-:21].c1cc(c([c:20](c1)[OH:10])O)[N+](=O)[O-] 10=20;20,21=21
10022

---

[H:15][c:7]1[c:6]([c:2]([c:1]([c:9]([c:8]1[H:16])[N+:10](=[O:11])[O-:12])[O:3][H:4])[H:13])[H:14].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '14\tsigma\t6\t2; 2\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccc1[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1ccc(c(c1)[N+](=O)[O-])[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][c:21]1ccc(c([c:22]1[H:23])O)[N+](=O)[O-].[OH-:10]>>[H-:23].[H:20][OH:10].c1cc(c([c:22][c:21]1)O)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
10022

---

[H:15][c:7]1[c:6]([c:2]([c:1]([c:9]([c:8]1[H:16])[N+:10](=[O:11])[O-:12])[O:3][H:4])[H:13])[H:14].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '6\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccc1[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1ccc(c(c1)[N+](=O)[O-])[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc(c(c1)O)[N+](=O)[O-].[OH-:10]>>[H-:21].c1cc(c(c[c:20]1[OH:10])O)[N+](=O)[O-] 10=20;20,21=21
10022

---

[H:15][c:7]1[c:6]([c:2]([c:1]([c:9]([c:8]1[H:16])[N+:10](=[O:11])[O-:12])[O:3][H:4])[H:13])[H:14].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccc1[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1ccc(c(c1)[N+](=O)[O-])[O-:21] 10=20;20,21=21
n_O > σ^*_C-C c1ccc([c:20]([cH:21]1)[N+](=O)[O-])O.[OH-:10]>>[cH-:21]=cc=cc(=[c:20]([N+](=O)[O-])[OH:10])O 10=20;20,21=21
10022

---

[H:15][c:7]1[c:6]([c:2]([c:1]([c:9]([c:8]1[H:16])[N+:10](=[O:11])[O-:12])[O:3][H:4])[H:13])[H:14].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '9\tpi\t1\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccc1[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1ccc(c(c1)[N+](=O)[O-])[O-:21] 10=20;20,21=21
n_O > π^*_C:C c1cc[c:21]([c:20](c1)[N+](=O)[O-])O.[OH-:10]>>c1cc[c:20]([c-:21](c1)O)([N+](=O)[O-])[OH:10] 10=20;20,21=21
10022

---

[H:15][c:7]1[c:6]([c:2]([c:1]([c:9]([c:8]1[H:16])[N+:10](=[O:11])[O-:12])[O:3][H:4])[H:13])[H:14].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('6\tpi\t2\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccc1[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1ccc(c(c1)[N+](=O)[O-])[O-:21] 10=20;20,21=21
π_C:C > σ^*_H-O [H:20][O:21]c1[cH:11][cH:10]ccc1[N+](=O)[O-].[OH-]>>[H:20][cH:10]1ccc(c([cH+:11]1)[O-:21])[N+](=O)[O-].[OH-] 10,11=10,20;20,21=21
10022

---

[H:15][c:7]1[c:6]([c:2]([c:1]([c:9]([c:8]1[H:16])[N+:10](=[O:11])[O-:12])[O:3][H:4])[H:13])[H:14].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('8\tpi\t7\t2; 6\tpi\t2\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccc1[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1ccc(c(c1)[N+](=O)[O-])[O-:21] 10=20;20,21=21
π_C:C > π_C:C > σ^*_H-O [H:20][O:21]c1[cH:13][cH:12][cH:11][cH:10]c1[N+](=O)[O-].[OH-]>>[H:20][cH:10]1[cH:11][cH:12][cH+:13]c(c1[N+](=O)[O-])[O-:21].[OH-] 10,11=10,20;12,13=11,12;20,21=21
10022

---

[H:15][c:7]1[c:6]([c:2]([c:1]([c:9]([c:8]1[H:16])[N+:10](=[O:11])[O-:12])[O:3][H:4])[H:13])[H:14].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('2\tpi\t6\t2; 7\tsigma\t15\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccc1[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1ccc(c(c1)[N+](=O)[O-])[O-:21] 10=20;20,21=21
σ_C-H > π_C:C > σ^*_H-O [H:13][c:12]1[cH:11][cH:10]c(c(c1)[N+](=O)[O-])[O:21][H:20].[OH-]>>[H+:13].[H:20][cH:10]1[cH:11][c:12]cc(c1[O-:21])[N+](=O)[O-].[OH-] 10,11=10,20;12,13=11,12;20,21=21
10022

---

[H:15][c:7]1[c:6]([c:2]([c:1]([c:9]([c:8]1[H:16])[N+:10](=[O:11])[O-:12])[O:3][H:4])[H:13])[H:14].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('8\tsigma\t9\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccc1[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1ccc(c(c1)[N+](=O)[O-])[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]c1ccc[cH:10][c:11]1[N+](=O)[O-].[OH-]>>[H:20][cH:10]=cc=cc(=[c+:11][N+](=O)[O-])[O-:21].[OH-] 10,11=10,20;20,21=21
10022

---

[H:10015][c:10007]1[c:10006]([c:10002]([c:10001]([c:10009]([c:10008]1[H:10016])[N+:10010](=[O:10011])[O-:10012])[O:10003][H:10004])[H:10013])[H:10014].[H:15][c:7]1[c:6]([c:2]([c:1]([c:9]([c:8]1[H:16])[N+:10](=[O:11])[O-:12])[O:3][H:4])[H:13])[H:14].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10009\tpi\t10001\t2; 10003\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccccc1[N+](=O)[O-].c1ccc(c(c1)[N+](=O)[O-])O.[OH-:10]>>[H:20][OH:10].c1ccc(c(c1)[N+](=O)[O-])O.c1ccc(c(c1)[N+](=O)[O-])[O-:21] 10=20;20,21=21
n_O > π_C:C > σ^*_H-O [H:20][O:21]c1ccccc1[N+](=O)[O-].c1cc[c:11]([c:10](c1)[N+](=O)[O-])[OH:12].[OH-]>>[H:20][c:10]1(cccc[c:11]1=[OH+:12])[N+](=O)[O-].c1ccc(c(c1)[N+](=O)[O-])[O-:21].[OH-] 10,11=10,20;12=11;20,21=21
10024

---

[H:13][C:4]1=[C:3]([C:6](=[C:5]([C@:1]([C-:2]1[N+:8](=[O:9])[O-:11])([O:7][H:16])[Cl:10])[H:14])[H:15])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('4\tpi\t3\t2', '1\tsigma\t10\t2')
n_C > σ^*_C-Cl C1=C[C-:10]([C@@:20](C=C1)(O)[Cl:21])[N+](=O)[O-]>>C1=C[C:10](=[C@:20](C=C1)O)[N+](=O)[O-].[Cl-:21] 10=20;20,21=21
π_C=C > σ^*_C-Cl [CH:11]1=[CH:10][C-]([C@@:20](C=C1)(O)[Cl:21])[N+](=O)[O-]>>C1=C[C@:20]2([CH:10]([CH+:11]1)[C-]2[N+](=O)[O-])O.[Cl-:21] 10,11=10,20;20,21=21
10025

---

[H:13][C:4]1=[C:3]([C:6](=[C:5]([C@:1]([C-:2]1[N+:8](=[O:9])[O-:11])([O:7][H:16])[Cl:10])[H:14])[H:15])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('8\tsigma\t2\t2', '1\tsigma\t10\t2')
n_C > σ^*_C-Cl C1=C[C-:10]([C@@:20](C=C1)(O)[Cl:21])[N+](=O)[O-]>>C1=C[C:10](=[C@:20](C=C1)O)[N+](=O)[O-].[Cl-:21] 10=20;20,21=21
σ_N-C > σ^*_C-Cl C1=C[C-:11]([C@@:20](C=C1)(O)[Cl:21])[N+:10](=O)[O-]>>C1=C[C:11][C@@:20](C=C1)([N+:10](=O)[O-])O.[Cl-:21] 10,11=10,20;20,21=21
10025

---

[H:13][C:4]1=[C:3]([C:6](=[C:5]([C@:1]([C-:2]1[N+:8](=[O:9])[O-:11])([O:7][H:16])[Cl:10])[H:14])[H:15])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('9\tsp2\tNone\t2', '1\tsigma\t10\t2')
n_C > σ^*_C-Cl C1=C[C-:10]([C@@:20](C=C1)(O)[Cl:21])[N+](=O)[O-]>>C1=C[C:10](=[C@:20](C=C1)O)[N+](=O)[O-].[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-Cl C1=C[C-]([C@@:20](C=C1)(O)[Cl:21])[N+](=[O:10])[O-]>>C1=C[C-]2[C@@:20](C=C1)([O+:10]=[N+]2[O-])O.[Cl-:21] 10=20;20,21=21
10025

---

[H:10013][C:10004]1=[C:10003]([C:10006](=[C:10005]([C@:10001]([C-:10002]1[N+:10008](=[O:10009])[O-:10011])([O:10007][H:10016])[Cl:10010])[H:10014])[H:10015])[H:10012].[H:13][C:4]1=[C:3]([C:6](=[C:5]([C@:1]([C-:2]1[N+:8](=[O:9])[O-:11])([O:7][H:16])[Cl:10])[H:14])[H:15])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t10\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t10\t2')
n_C > σ^*_C-Cl C1=C[C-]([C@@](C=C1)(O)Cl)[N+](=O)[O-].C1=C[C-:10]([C@@:20](C=C1)(O)[Cl:21])[N+](=O)[O-]>>C1=C[C-]([C@@](C=C1)(O)Cl)[N+](=O)[O-].C1=C[C:10](=[C@:20](C=C1)O)[N+](=O)[O-].[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Cl C1=C[C-]([C@@:10]([CH:11]=C1)(O)Cl)[N+](=O)[O-].C1=C[C-]([C@@:20](C=C1)(O)[Cl:21])[N+](=O)[O-]>>[CH+:11]=CC=C[C-]([C@:10]([C@@:20]1(C=CC=C[C-]1[N+](=O)[O-])O)(O)Cl)[N+](=O)[O-].[Cl-:21] 10,11=10,20;20,21=21
10027

---

[H:13][C:6]1=[C:5]([C:1](=[C:2]([C:3](=[C:4]1[N+:8](=[O:9])[O-:11])[H:14])[H:15])[I:7])[H:12].[H:16][O-:10]
('10\tsp3\tNone\t2', '1\tpi\t2\t2; 3\tpi\t4\t2') ('10\tsp3\tNone\t2', '3\tpi\t4\t2; 6\tpi\t5\t2')
n_O > π^*_C=C > π^*_C=C C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[OH-:10]>>C1=C[C:20]([CH:21]=[CH:22][C-:23]1[N+](=O)[O-])([OH:10])I 10=20;20,21=21,22;22,23=23
n_O > π^*_C=C > π^*_C=C [CH:22]1=[CH:23]C(=C[CH:20]=[C:21]1[N+](=O)[O-])I.[OH-:10]>>[CH-:23]1[CH:22]=[C:21]([CH:20](C=C1I)[OH:10])[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
10028

---

[H:14][c:6]1[c:2]([c:1]([c:9]([c:8]([c:7]1[N+:10](=[O:11])[O-:12])[H:15])[H:16])[O:3][H:4])[H:13].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tpi\t9\t2; 8\tpi\t7\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccc(cc1)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1cc(ccc1[N+](=O)[O-])[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_C-C c1c[c:20]([cH:21][cH:22][c:23]1[N+](=O)[O-])O.[OH-:10]>>[cH:21]=[cH:22].c(=[c-:23][N+](=O)[O-])c=[c:20](O)[OH:10] 10=20;20,21=21,22;22,23=23
10031

---

[H:14][c:6]1[c:2]([c:1]([c:9]([c:8]([c:7]1[N+:10](=[O:11])[O-:12])[H:15])[H:16])[O:3][H:4])[H:13].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '16\tsigma\t9\t2; 8\tpi\t7\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccc(cc1)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1cc(ccc1[N+](=O)[O-])[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][c:23](ccc1O)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].[cH:22]=[c:21]c(=cc=[c-:23][N+](=O)[O-])O 10=20;20,21=21,22;22,23=23
10031

---

[H:14][c:6]1[c:2]([c:1]([c:9]([c:8]([c:7]1[N+:10](=[O:11])[O-:12])[H:15])[H:16])[O:3][H:4])[H:13].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '1\tpi\t9\t2; 8\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccc(cc1)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1cc(ccc1[N+](=O)[O-])[O-:21] 10=20;20,21=21
n_O > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][c:20](ccc1[N+](=O)[O-])O.[OH-:10]>>[H-:23].[cH:21]=[c:22]c(=cc=[c:20](O)[OH:10])[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
10031

---

[H:14][c:6]1[c:2]([c:1]([c:9]([c:8]([c:7]1[N+:10](=[O:11])[O-:12])[H:15])[H:16])[O:3][H:4])[H:13].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccc(cc1)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1cc(ccc1[N+](=O)[O-])[O-:21] 10=20;20,21=21
n_O > σ^*_C:C c1cc([cH:20][cH:21]c1[N+](=O)[O-])O.[OH-:10]>>[cH-:21]1[cH:20](c(ccc1[N+](=O)[O-])O)[OH:10] 10=20;20,21=21
10031

---

[H:14][c:6]1[c:2]([c:1]([c:9]([c:8]([c:7]1[N+:10](=[O:11])[O-:12])[H:15])[H:16])[O:3][H:4])[H:13].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tpi\t7\t2; 10\tpi\t11\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccc(cc1)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1cc(ccc1[N+](=O)[O-])[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_N=O c1cc(c[cH:20][c:21]1[N+:22](=[O:23])[O-])O.[OH-:10]>>c(=[cH:20][OH:10])c(=cc=[c:21]=[N+:22]([O-:23])[O-])O 10=20;20,21=21,22;22,23=23
10031

---

[H:14][c:6]1[c:2]([c:1]([c:9]([c:8]([c:7]1[N+:10](=[O:11])[O-:12])[H:15])[H:16])[O:3][H:4])[H:13].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('7\tpi\t8\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccc(cc1)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1cc(ccc1[N+](=O)[O-])[O-:21] 10=20;20,21=21
π_C-C > σ^*_H-O [H:20][O:21]c1cc[c:10]([cH:11]c1)[N+](=O)[O-].[OH-]>>[H:20][c:10](=cc=c(c=[cH+:11])[O-:21])[N+](=O)[O-].[OH-] 10,11=10,20;20,21=21
10031

---

[H:10014][c:10006]1[c:10002]([c:10001]([c:10009]([c:10008]([c:10007]1[N+:10010](=[O:10011])[O-:10012])[H:10015])[H:10016])[O:10003][H:10004])[H:10013].[H:14][c:6]1[c:2]([c:1]([c:9]([c:8]([c:7]1[N+:10](=[O:11])[O-:12])[H:15])[H:16])[O:3][H:4])[H:13].[H:17][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]c1ccc(cc1)[N+](=O)[O-].c1cc(ccc1[N+](=O)[O-])O.[OH-:10]>>[H:20][OH:10].c1cc(ccc1[N+](=O)[O-])O.c1cc(ccc1[N+](=O)[O-])[O-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O:11]c1ccc(cc1)[N+](=O)[O-].[H:20][O:21]c1ccc(cc1)[N+](=O)[O-].[OH-]>>[H:10][H:20].c1cc(ccc1[N+](=O)[O-])[O-:21].c1cc(ccc1[N+](=O)[O-])[O+:11].[OH-] 10,11=10,20;20,21=21
10033

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tpi\t2\t2; 3\tsigma\t30\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
n_O > π^*_C:C > σ^*_C-H [H:23][c:22]1[cH:21][c:20](cc(c1[N+](=O)[O-:10])F)CCCBr.c1cc(c(cc1CCCBr)F)[N+](=O)[O-]>>[H-:23].c1cc(c(cc1CCCBr)F)[N+](=O)[O-].[cH:21]1[c:22]c2c(c[c:20]1([O:10][N+]2=O)CCCBr)F 10=20;20,21=21,22;22,23=23
10034

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tpi\t3\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
n_O > π^*_C:C > π^*_C:C c1[cH:23][c:22]([c:21]([cH:20]c1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CCCBr)F)[N+](=O)[O-]>>[cH-:23]1cc([cH:20]2[c:21]([c:22]1[N+](=O)[O:10]2)F)CCCBr.c1cc(c(cc1CCCBr)F)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
10034

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tpi\t6\t2; 7\tpi\t8\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
n_O > π^*_C:C > π^*_C:C c1[cH:20][c:21]([c:22]([cH:23]c1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CCCBr)F)[N+](=O)[O-]>>[cH-:23]1c(c[cH:20]2[c:21]([c:22]1F)[N+](=O)[O:10]2)CCCBr.c1cc(c(cc1CCCBr)F)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
10034

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '32\tsigma\t10\t2; 11\tsigma\t12\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH2:23]Br)c1ccc(c(c1)F)[N+](=O)[O-:10].c1cc(c(cc1CCCBr)F)[N+](=O)[O-]>>[H:20][O:10][N+](=O)c1ccc(cc1F)[CH:21]=[CH2:22].[CH2-:23]Br.c1cc(c(cc1CCCBr)F)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
10034

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '18\tpi\t19\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
n_O > π^*_C:C c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1[cH:20][c:21](c(cc1CCCBr)F)[N+](=O)[O-]>>c1cc(c(cc1CCCBr)F)[N+](=O)[O:10][cH:20]2cc(cc([c-:21]2[N+](=O)[O-])F)CCCBr 10=20;20,21=21
10034

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '43\tsigma\t24\t2; 4\tsigma\t5\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](Cc1ccc(c(c1)F)[N+](=O)[O-])[CH2:22][Br:23].c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10]>>[H:20][O:10][N+](=O)c1ccc(cc1F)CCCBr.[CH2:22]=[CH:21]Cc1ccc(c(c1)F)[N+](=O)[O-].[Br-:23] 10=20;20,21=21,22;22,23=23
10034

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '40\tsigma\t21\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1c(ccc(c1F)[N+](=O)[O-])CCCBr.c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10]>>[H:20][O:10][N+](=O)c1ccc(cc1F)CCCBr.c1cc(c([c-:21]c1CCCBr)F)[N+](=O)[O-] 10=20;20,21=21
10034

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t15\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
σ_C-N > σ^*_C-Br c1c[c:10](c(cc1CCCBr)F)[N+:11](=O)[O-].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1c[c:10](c(cc1CCCBr)F)[CH2:20]CCc2ccc(c(c2)F)[N+](=O)[O-].[N+2:11](=O)[O-].[Br-:21] 10,11=10,20;20,21=21
10034

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tpi\t7\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
π_C:C > σ^*_C-Br c1cc([c:11]([cH:10]c1CCCBr)F)[N+](=O)[O-].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][cH:10]2c(ccc([c+:11]2F)[N+](=O)[O-])CCCBr)F)[N+](=O)[O-].[Br-:21] 10,11=10,20;20,21=21
10034

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tpi\t9\t2; 8\tpi\t7\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
π_C:C > π_C:C > σ^*_C-Br [cH:10]1cc([c:13]([cH:12][c:11]1CCCBr)F)[N+](=O)[O-].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][cH:10]2cc([c+:13]([cH:12][c:11]2CCCBr)F)[N+](=O)[O-])F)[N+](=O)[O-].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
10034

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('14\tsigma\t7\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
σ_F-C > σ^*_C-Br c1cc([c:11](cc1CCCBr)[F:10])[N+](=O)[O-].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc([c+:11]cc1CCCBr)[N+](=O)[O-].c1cc(c(cc1CC[CH2:20][F:10])F)[N+](=O)[O-].[Br-:21] 10,11=10,20;20,21=21
10034

---

[H:29][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:32])([H:33])[C:11]([H:34])([H:35])[C:12]([H:36])([H:37])[Br:13])[H:31])[F:14])[N+:15](=[O:16])[O-:1])[H:30].[H:38][c:17]1[c:18]([c:19]([c:20]([c:21]([c:22]1[C:23]([H:41])([H:42])[C:24]([H:43])([H:44])[C:4]([H:45])([H:46])[Br:5])[H:40])[F:25])[N+:26](=[O:27])[O-:28])[H:39]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('15\tsigma\t1\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][O:10][N+](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
σ_N-O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+:10](=O)[O-:11].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]>>c1cc(c(cc1CC[CH2:20][N+:10](=O)c2ccc(cc2F)CCCBr)F)[N+](=O)[O-].[O:11].[Br-:21] 10,11=10,20;20,21=21
10034

---

[H:16][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[C:4]([H:23])([H:24])[Br:5])[H:18])[F:12])[N+:13](=[O:14])[O-:15])[H:17].[H:25][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '7\tpi\t8\t2; 9\tsigma\t10\t2')
n_O > σ^*_C-Br c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-].[OH-:10]>>c1cc(c(cc1CC[CH2:20][OH:10])F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
n_O > π^*_C:C > σ^*_C-C c1cc([c:20]([cH:21][c:22]1[CH2:23]CCBr)F)[N+](=O)[O-].[OH-:10]>>[CH2-:23]CCBr.c1c[c]([c:20]([cH:21][c:22]1)([OH:10])F)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
10037

---

[H:16][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[C:4]([H:23])([H:24])[Br:5])[H:18])[F:12])[N+:13](=[O:14])[O-:15])[H:17].[H:25][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '17\tsigma\t3\t2')
n_O > σ^*_C-Br c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-].[OH-:10]>>c1cc(c(cc1CC[CH2:20][OH:10])F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][c:21]1cc(cc(c1[N+](=O)[O-])F)CCCBr.[OH-:10]>>[H:20][OH:10].c1[c-:21]c(c(cc1CCCBr)F)[N+](=O)[O-] 10=20;20,21=21
10037

---

[H:16][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[C:4]([H:23])([H:24])[Br:5])[H:18])[F:12])[N+:13](=[O:14])[O-:15])[H:17].[H:25][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '19\tsigma\t10\t2')
n_O > σ^*_C-Br c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-].[OH-:10]>>c1cc(c(cc1CC[CH2:20][OH:10])F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CCBr)c1ccc(c(c1)F)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].c1cc(c(cc1[CH-:21]CCBr)F)[N+](=O)[O-] 10=20;20,21=21
10037

---

[H:16][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[C:4]([H:23])([H:24])[Br:5])[H:18])[F:12])[N+:13](=[O:14])[O-:15])[H:17].[H:25][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tpi\t7\t2; 6\tsigma\t13\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-].[OH-:10]>>c1cc(c(cc1CC[CH2:20][OH:10])F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
σ_C-N > π_C:C > σ^*_C-Br c1c[c:12]([c:11]([cH:10]c1CC[CH2:20][Br:21])F)[N+:13](=O)[O-].[OH-]>>c1c[c]2[cH:10]([c:11]([c:12]1)F)[CH2:20]CC2.[N+2:13](=O)[O-].[OH-].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
10037

---

[H:10016][c:10002]1[c:10003]([c:10006]([c:10007]([c:10008]([c:10009]1[C:10010]([H:10019])([H:10020])[C:10011]([H:10021])([H:10022])[C:10004]([H:10023])([H:10024])[Br:10005])[H:10018])[F:10012])[N+:10013](=[O:10014])[O-:10015])[H:10017].[H:16][c:2]1[c:3]([c:6]([c:7]([c:8]([c:9]1[C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[C:4]([H:23])([H:24])[Br:5])[H:18])[F:12])[N+:13](=[O:14])[O-:15])[H:17].[H:25][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br c1cc(c(cc1CCCBr)F)[N+](=O)[O-].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-].[OH-:10]>>c1cc(c(cc1CC[CH2:20][OH:10])F)[N+](=O)[O-].c1cc(c(cc1CCCBr)F)[N+](=O)[O-].[Br-:21] 10=20;20,21=21
n_Br > σ^*_C-Br c1cc(c(cc1CCC[Br:10])F)[N+](=O)[O-].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-].[OH-]>>c1cc(c(cc1CCC[Br+:10][CH2:20]CCc2ccc(c(c2)F)[N+](=O)[O-])F)[N+](=O)[O-].[OH-].[Br-:21] 10=20;20,21=21
10039

---

[H:19][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:3]([H:2])([H:18])[C@@:4]([H:16])([C:17]([H:22])([H:23])[H:24])[Br:5])[H:21])[F:12])[N+:13](=[O:14])[O-:15])[H:20].[H:25][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '11\tpi\t6\t2; 3\tsigma\t2\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[C@@H:22](C)[Br:23].[OH-:10]>>[H:20][OH:10].C[C@@H:22]=[CH:21]c1ccc(c(c1)F)[N+](=O)[O-].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_C-H [H:23][CH:22]([c:21]1ccc(c([cH:20]1)F)[N+](=O)[O-])[C@@H](C)Br.[OH-:10]>>[H-:23].C[C@H]([CH:22]=[c:21]=cc=c(c(=[cH:20][OH:10])F)[N+](=O)[O-])Br 10=20;20,21=21,22;22,23=23
10040

---

[H:19][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:3]([H:2])([H:18])[C@@:4]([H:16])([C:17]([H:22])([H:23])[H:24])[Br:5])[H:21])[F:12])[N+:13](=[O:14])[O-:15])[H:20].[H:25][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[C@@H:22](C)[Br:23].[OH-:10]>>[H:20][OH:10].C[C@@H:22]=[CH:21]c1ccc(c(c1)F)[N+](=O)[O-].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C C[C@H]([CH2:20][c:21]1ccc(c(c1)F)[N+](=O)[O-])Br.[OH-:10]>>C[C@H]([CH2:20][OH:10])Br.c1cc(c(c[c-:21]1)F)[N+](=O)[O-] 10=20;20,21=21
10040

---

[H:19][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:3]([H:2])([H:18])[C@@:4]([H:16])([C:17]([H:22])([H:23])[H:24])[Br:5])[H:21])[F:12])[N+:13](=[O:14])[O-:15])[H:20].[H:25][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tpi\t9\t2; 13\tsigma\t15\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[C@@H:22](C)[Br:23].[OH-:10]>>[H:20][OH:10].C[C@@H:22]=[CH:21]c1ccc(c(c1)F)[N+](=O)[O-].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C > σ^*_N-O C[C@H](Cc1cc[c:21]([c:20](c1)F)[N+:22](=O)[O-:23])Br.[OH-:10]>>C[C@H](Cc(=cc=[c:21]=[N+:22]=O)c=[c:20]([OH:10])F)Br.[O-2:23] 10=20;20,21=21,22;22,23=23
10040

---

[H:19][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:3]([H:2])([H:18])[C@@:4]([H:16])([C:17]([H:22])([H:23])[H:24])[Br:5])[H:21])[F:12])[N+:13](=[O:14])[O-:15])[H:20].[H:25][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('8\tpi\t7\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[C@@H:22](C)[Br:23].[OH-:10]>>[H:20][OH:10].C[C@@H:22]=[CH:21]c1ccc(c(c1)F)[N+](=O)[O-].[Br-:23] 10=20;20,21=21,22;22,23=23
π_C-C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1[cH:11][cH:10]c(c(c1)F)[N+](=O)[O-])[C@@H:22](C)[Br:23].[OH-]>>[H:20][cH:10]=c(c(=cc(=[cH+:11])[CH:21]=[C@H:22]C)F)[N+](=O)[O-].[OH-].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
10040

---

[H:19][c:7]1[c:8]([c:9]([c:10]([c:11]([c:6]1[C:3]([H:2])([H:18])[C@@:4]([H:16])([C:17]([H:22])([H:23])[H:24])[Br:5])[H:21])[F:12])[N+:13](=[O:14])[O-:15])[H:20].[H:25][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('15\tsigma\t13\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[C@@H:22](C)[Br:23].[OH-:10]>>[H:20][OH:10].C[C@@H:22]=[CH:21]c1ccc(c(c1)F)[N+](=O)[O-].[Br-:23] 10=20;20,21=21,22;22,23=23
σ_O-N > σ^*_H-C > σ^*_C-Br [H:20][CH:21](c1ccc(c(c1)F)[N+:11](=O)[O-:10])[C@@H:22](C)[Br:23].[OH-]>>[H:20][O-:10].C[C@@H:22]=[CH:21]c1ccc(c(c1)F)[N+2:11]=O.[OH-].[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
10040

---

[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4].[H:10][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_O=C C[C:21](=[O:20])O.[OH-:10]>>C[C-:21](O)[O:20][OH:10] 10=20;20,21=21
10043

---

[H:10007][C:10006]([H:10008])([H:10009])[C:10001](=[O:10002])[O:10003][H:10004].[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4].[H:10][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C.CC(=O)O.[OH-:10]>>[H:20][OH:10].CC(=O)O.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]C(=O)C.CC(=O)[OH:10].[OH-]>>[H:20][OH+:10]C(=O)C.CC(=O)[O-:21].[OH-] 10=20;20,21=21
10045

---

[H:10007][C:10006]([H:10008])([H:10009])[C:10001](=[O:10002])[O:10003][H:10004].[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4].[H:10][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][O:21]C(=O)C.CC(=O)O.[OH-:10]>>[H:20][OH:10].CC(=O)O.CC(=O)[O-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O:11]C(=O)C.[H:20][O:21]C(=O)C.[OH-]>>[H:10][H:20].CC(=O)[O-:21].CC(=O)[O+:11].[OH-] 10,11=10,20;20,21=21
10045

---

[H:8][C:6]([H:9])([H:10])[C:1](=[O:2])[N:3]([H:4])[H:7].[H:11][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('5\tsp3\tNone\t2', '8\tsigma\t6\t2; 1\tsigma\t3\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)[NH-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][CH2:21][C:22](=O)[NH2:23].[OH-:10]>>[H:20][OH:10].[CH2:21]=[C:22]=O.[NH2-:23] 10=20;20,21=21,22;22,23=23
10046

---

[H:10008][C:10006]([H:10009])([H:10010])[C:10001](=[O:10002])[N:10003]([H:10004])[H:10007].[H:8][C:6]([H:9])([H:10])[C:1](=[O:2])[N:3]([H:4])[H:7].[H:11][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10003\tsigma\t10004\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)C.CC(=O)N.[OH-:10]>>[H:20][OH:10].CC(=O)N.CC(=O)[NH-:21] 10=20;20,21=21
σ_N-H > σ^*_H-N [H:11][NH:10]C(=O)C.[H:20][NH:21]C(=O)C.[OH-]>>[H+:11].[H:20][NH:10]C(=O)C.CC(=O)[NH-:21].[OH-] 10,11=10,20;20,21=21
10048

---

[H:10008][C:10006]([H:10009])([H:10010])[C:10001](=[O:10002])[N:10003]([H:10004])[H:10007].[H:8][C:6]([H:9])([H:10])[C:1](=[O:2])[N:3]([H:4])[H:7].[H:11][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-N [H:20][NH:21]C(=O)C.CC(=O)N.[OH-:10]>>[H:20][OH:10].CC(=O)N.CC(=O)[NH-:21] 10=20;20,21=21
σ_H-N > σ^*_H-N [H:10][NH:11]C(=O)C.[H:20][NH:21]C(=O)C.[OH-]>>[H:10][H:20].CC(=O)[NH-:21].CC(=O)[NH+:11].[OH-] 10,11=10,20;20,21=21
10048

---

[H:4][C:3]([H:7])([H:8])[C:1](=[O:2])[C:6]([H:9])([H:10])[H:11].[H:10012][O-:10005].[H:12][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '10005\tsigma\t10012\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.[OH-].[OH-:10]>>[H:20][OH:10].C[C:22](=[CH2:21])[O-:23].[OH-] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O-:20].CC(=O)C.[OH-:10]>>[H-:21].CC(=O)C.[OH:10][O-:20] 10=20;20,21=21
10050

---

[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t3\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])C.C[C:11](=[CH2:10])[O-:12]>>C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11][C:20](=[O:21])C.CC(=C)[O-]>>[H:10][C:20](C)([CH2+:11])[O-:21].CC(=C)[O-] 10,11=10,20;20,21=21
10052

---

[H:10018][C:10007](=[C:10008]([C:10005]([H:10015])([H:10016])[H:10017])[O-:10009])[H:10019].[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10007\tpi\t10008\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])C.CC(=C)[O-].C[C:11](=[CH2:10])[O-:12]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=C CC(=O)C.C[C:21](=[CH2:20])[O-].C[C:11](=[CH2:10])[O-:12]>>C[C-:21]([CH2:20][CH2:10][C:11](=[O:12])C)[O-].CC(=O)C 10,11=10,20;12=11;20,21=21
10053

---

[H:10018][C:10007](=[C:10008]([C:10005]([H:10015])([H:10016])[H:10017])[O-:10009])[H:10019].[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10015\tsigma\t10005\t2; 10008\tsigma\t10009\t2')
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])C.CC(=C)[O-].C[C:11](=[CH2:10])[O-:12]>>CC(=C)[O-].C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C:22](=C)[O-:23].CC(=O)C.C[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])C.CC(=O)C.C=[C:22]=[CH2:21].[O-2:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
10053

---

[H:18][C:7](=[C:8]([C:5]([H:15])([H:16])[H:17])[O-:9])[H:19].[H:10006][C:10003]([H:10010])([H:10011])[C:10001](=[O:10002])[C:10004]([H:10012])([H:10013])[H:10014].[H:6][C:3]([H:10])([H:11])[C:1](=[O:2])[C:4]([H:12])([H:13])[H:14]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10003\t2', '1\tpi\t2\t2')
n_O > π_C=C > π^*_C=O CC(=O)C.C[C:20](=[O:21])C.C[C:11](=[CH2:10])[O-:12]>>CC(=O)C.C[C:11](=[O:12])[CH2:10][C:20](C)(C)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > π^*_C=O [CH3:11][C:10](=O)C.C[C:20](=[O:21])C.CC(=C)[O-]>>[CH3+:11].CC(=C)[O-].C[C:10](=O)[C:20](C)(C)[O-:21] 10,11=10,20;20,21=21
10054

---

[H:12][C:2]([H:13])([H:14])[C:3](=[O:4])[C:5]([H:15])([H:16])[C:8]([C:9]([H:17])([H:18])[H:19])([C:10]([H:20])([H:21])[H:22])[O-:1].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('1\tsp3\tNone\t2', '15\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.[OH-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C(=O)C)C(C)(C)[O-:10].O>>[H:20][O:10]C(C)(C)[CH-:21]C(=O)C.O 10=20;20,21=21
10055

---

[H:12][C:2]([H:13])([H:14])[C:3](=[O:4])[C:5]([H:15])([H:16])[C:8]([C:9]([H:17])([H:18])[H:19])([C:10]([H:20])([H:21])[H:22])[O-:1].[H:6][O:7][H:11]
('1\tsp3\tNone\t2', '6\tsigma\t7\t2') ('8\tsigma\t1\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH:21].CC(=O)CC(C)(C)[O-:10]>>[H:20][O:10]C(C)(C)CC(=O)C.[OH-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH:21].CC(=O)C[C:10](C)(C)[O-:11]>>[H:20][C:10](C)(C)CC(=O)C.[OH-:21].[O:11] 10,11=10,20;20,21=21
10055

---

[H:12][C:6]([H:13])([H:14])[C:1](=[O:2])[C:3]([H:4])([H:11])[C:7]([C:8]([H:15])([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21].[H:22][O-:5]
('5\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('5\tsp3\tNone\t2', '12\tsigma\t6\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])C)C(C)(C)O.[OH-:10]>>[H:20][OH:10].C[C:22](=[CH:21]C(C)(C)O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH2:21]C(=O)CC(C)(C)O.[OH-:10]>>[H:20][OH:10].CC(C)(CC(=O)[CH2-:21])O 10=20;20,21=21
10058

---

[H:13][C:6]([H:14])([C:3]#[C-:2])[C:4]([H:15])([H:16])[Br:5].[H:17][C:8]([H:18])([C:7]#[C-:1])[C:9]([H:19])([H:20])[Br:10].[Na+:11].[Na+:12]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '3\tsigma\t6\t2')
n_C > σ^*_C-Br [C-]#CC[CH2:20][Br:21].[C-:10]#CCCBr.[Na+].[Na+]>>[C-]#CC[CH2:20][C:10]#CCCBr.[Na+].[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_C-C [C-]#[C:20][CH2:21]CBr.[C-:10]#CCCBr.[Na+].[Na+]>>[CH2-:21]CBr.[C-]#[C:20][C:10]#CCCBr.[Na+].[Na+] 10=20;20,21=21
10061

---

[H:13][C:6]([H:14])([C:3]#[C-:2])[C:4]([H:15])([H:16])[Br:5].[H:17][C:8]([H:18])([C:7]#[C-:1])[C:9]([H:19])([H:20])[Br:10].[Na+:11].[Na+:12]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '15\tsigma\t4\t2; 6\tsigma\t13\t2')
n_C > σ^*_C-Br [C-]#CC[CH2:20][Br:21].[C-:10]#CCCBr.[Na+].[Na+]>>[C-]#CC[CH2:20][C:10]#CCCBr.[Na+].[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-H [H:23][CH:22](C#[C-])[CH:21]([H:20])Br.[C-:10]#CCCBr.[Na+].[Na+]>>[H-:23].[H:20][C:10]#CCCBr.[C-]#C[CH:22]=[CH:21]Br.[Na+].[Na+] 10=20;20,21=21,22;22,23=23
10061

---

[H:13][C:6]([H:14])([C:3]#[C-:2])[C:4]([H:15])([H:16])[Br:5].[H:17][C:8]([H:18])([C:7]#[C-:1])[C:9]([H:19])([H:20])[Br:10].[Na+:11].[Na+:12]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('1\tsp\tNone\t2', '19\tsigma\t9\t2; 8\tsigma\t7\t2')
n_C > σ^*_C-Br [C-]#CC[CH2:20][Br:21].[C-:10]#CCCBr.[Na+].[Na+]>>[C-]#CC[CH2:20][C:10]#CCCBr.[Na+].[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][C:23]#[C-:10])Br.[C-]#CCCBr.[Na+].[Na+]>>[H:20][C:10]#[C-:23].[CH2:22]=[CH:21]Br.[C-]#CCCBr.[Na+].[Na+] 10=20;20,21=21,22;22,23=23
10061

---

[H:13][C:6]([H:14])([C:3]#[C-:2])[C:4]([H:15])([H:16])[Br:5].[H:17][C:8]([H:18])([C:7]#[C-:1])[C:9]([H:19])([H:20])[Br:10].[Na+:11].[Na+:12]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('13\tsigma\t6\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br [C-]#CC[CH2:20][Br:21].[C-:10]#CCCBr.[Na+].[Na+]>>[C-]#CC[CH2:20][C:10]#CCCBr.[Na+].[Na+].[Br-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Br [H:10][CH:11]([CH2:20][Br:21])C#[C-].[C-]#CCCBr.[Na+].[Na+]>>[H:10][CH2:20][CH+:11]C#[C-].[C-]#CCCBr.[Na+].[Na+].[Br-:21] 10,11=10,20;20,21=21
10061

---

[H:13][C:6]([H:14])([C:3]#[C-:2])[C:4]([H:15])([H:16])[Br:5].[H:17][C:8]([H:18])([C:7]#[C-:1])[C:9]([H:19])([H:20])[Br:10].[Na+:11].[Na+:12]
('1\tsp\tNone\t2', '4\tsigma\t5\t2') ('19\tsigma\t9\t2', '4\tsigma\t5\t2')
n_C > σ^*_C-Br [C-]#CC[CH2:20][Br:21].[C-:10]#CCCBr.[Na+].[Na+]>>[C-]#CC[CH2:20][C:10]#CCCBr.[Na+].[Na+].[Br-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Br [H:10][CH:11](CC#[C-])Br.[C-]#CC[CH2:20][Br:21].[Na+].[Na+]>>[H:10][CH2:20]CC#[C-].[C-]#CC[CH+:11]Br.[Na+].[Na+].[Br-:21] 10,11=10,20;20,21=21
10061

---

[H:8][C:6]([H:9])([C:3]#[C-:2])[C:4]([H:10])([H:11])[Br:5].[H:12][O-:1].[Na+:7]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_C-Br [C-]#CC[CH2:20][Br:21].[OH-:10].[Na+]>>[C-]#CC[CH2:20][OH:10].[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CBr)C#[C-].[OH-:10].[Na+]>>[H:20][OH:10].[C-]#C[CH-:21]CBr.[Na+] 10=20;20,21=21
10064

---

[H:8][C:6]([H:9])([C:3]#[C-:2])[C:4]([H:10])([H:11])[Br:5].[H:12][O-:1].[Na+:7]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tpi\t3\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br [C-]#CC[CH2:20][Br:21].[OH-:10].[Na+]>>[C-]#CC[CH2:20][OH:10].[Na+].[Br-:21] 10=20;20,21=21
π_C#C > σ^*_C-Br [C-:10]#[C:11]C[CH2:20][Br:21].[OH-].[Na+]>>[CH2:20]1C[C+:11]=[C-:10]1.[OH-].[Na+].[Br-:21] 10,11=10,20;20,21=21
10064

---

[H:8][C:6]([H:9])([C:3]#[C-:2])[C:4]([H:10])([H:11])[Br:5].[H:12][O-:1].[Na+:7]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t6\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br [C-]#CC[CH2:20][Br:21].[OH-:10].[Na+]>>[C-]#CC[CH2:20][OH:10].[Na+].[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Br [C-]#[C:10][CH2:11][CH2:20][Br:21].[OH-].[Na+]>>[CH2+:11][CH2:20][C:10]#[C-].[OH-].[Na+].[Br-:21] 10,11=10,20;20,21=21
10064

---

[H:13][C:2]([H:14])([C:3]([H:15])([H:16])[O-:1])[C:6]([H:17])([H:18])[Br:7].[H:19][C:8]([H:20])([C:9]([H:21])([H:22])[O-:10])[C:4]([H:23])([H:24])[Br:5].[Na+:11].[Na+:12]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t2\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C(C[O-:10])CBr.C(C[O-])[CH2:20][Br:21].[Na+].[Na+]>>C(C[O-])[CH2:20][O:10]CCCBr.[Na+].[Na+].[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Br [CH2:11]([CH2:10][O-])CBr.C(C[O-])[CH2:20][Br:21].[Na+].[Na+]>>[CH2+:11]CBr.C([CH2:20][CH2:10][O-])C[O-].[Na+].[Na+].[Br-:21] 10,11=10,20;20,21=21
10067

---

[H:10013][C:10002]([H:10014])([C:10003]([H:10015])([H:10016])[O-:10001])[C:10006]([H:10017])([H:10018])[Br:10007].[H:13][C:2]([H:14])([C:3]([H:15])([H:16])[O-:1])[C:6]([H:17])([H:18])[Br:7].[H:19][C:8]([H:20])([C:9]([H:21])([H:22])[O-:10])[C:4]([H:23])([H:24])[Br:5].[Na+:11].[Na+:12]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10001\tsigma\t10003\t2')
n_O > σ^*_C-Br C(C[O-])CBr.C(C[O-:10])CBr.C(C[O-])[CH2:20][Br:21].[Na+].[Na+]>>C(C[O-])[CH2:20][O:10]CCCBr.C(C[O-])CBr.[Na+].[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_O-C C([CH2:21][O-:20])CBr.C(C[O-:10])CBr.C(C[O-])CBr.[Na+].[Na+]>>[CH2-:21]CCBr.C(C[O-])CBr.C(C[O:10][O-:20])CBr.[Na+].[Na+] 10=20;20,21=21
10068

---

[H:8][C:2]([H:9])([C:3]([H:10])([H:11])[O-:6])[C:4]([H:12])([H:13])[Br:5].[H:14][O-:1].[Na+:7]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '7\ts\tNone\t0')
n_O > σ^*_C-Br C(C[O-])[CH2:20][Br:21].[OH-:10].[Na+]>>C([CH2:20][OH:10])C[O-].[Na+].[Br-:21] 10=20;20,21=21
n_O > p_Na C(C[O-])CBr.[OH-:10].[Na+:20]>>C(C[O-])CBr.[OH:10][Na:20] 10=20
10070

---

[H:10008][C:10002]([H:10009])([C:10003]([H:10010])([H:10011])[O-:10006])[C:10004]([H:10012])([H:10013])[Br:10005].[H:8][C:2]([H:9])([C:3]([H:10])([H:11])[O-:6])[C:4]([H:12])([H:13])[Br:5].[H:14][O-:1].[Na+:7]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10012\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-Br C(C[O-])CBr.C(C[O-])[CH2:20][Br:21].[OH-:10].[Na+]>>C([CH2:20][OH:10])C[O-].C(C[O-])CBr.[Na+].[Br-:21] 10=20;20,21=21
σ_C-H > σ^*_C-Br [H:11][CH:10](CC[O-])Br.C(C[O-])[CH2:20][Br:21].[OH-].[Na+]>>[H+:11].C([CH2:20][CH:10](CC[O-])Br)C[O-].[OH-].[Na+].[Br-:21] 10,11=10,20;20,21=21
10072

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O:5][S:6](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12].[H:20][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tsigma\t2\t2; 3\tsigma\t4\t2')
n_O > σ^*_C-O CC[CH2:20][O:21]S(=O)(=O)C(F)(F)F.[OH-:10]>>CC[CH2:20][OH:10].C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][CH2:23]OS(=O)(=O)C(F)(F)F.[OH-:10]>>[H:20][OH:10].[CH2-:23]OS(=O)(=O)C(F)(F)F.[CH2:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
10073

---

[H:13][C:2]([H:14])([H:15])[C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O:5][S:6](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12].[H:20][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tpi\t7\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CC[CH2:20][O:21]S(=O)(=O)C(F)(F)F.[OH-:10]>>CC[CH2:20][OH:10].C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
π_S=O > σ^*_C-O CC[CH2:20][O:21][S:10](=[O:11])(=O)C(F)(F)F.[OH-]>>CC[CH2:20][S:10](=O)(C(F)(F)F)([O-:21])[O+:11].[OH-] 10,11=10,20;20,21=21
10073

---

[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:23])([H:24])[H:25])[C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[H:20])[H:26].[H:33][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '16\tpi\t11\t2; 8\tpi\t9\t2')
n_O > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccc(cc1)C.[OH-:10]>>CC[C@H:20](C)[OH:10].Cc1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C-C > π^*_S=O CC[C@@H](C)O[S:22](=[O:23])(=O)[c:21]1ccc(c[cH:20]1)C.[OH-:10]>>CC[C@@H](C)O[S:22](=[c:21]=cc=c(C)c=[cH:20][OH:10])(=O)[O-:23] 10=20;20,21=21,22;22,23=23
10076

---

[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:23])([H:24])[H:25])[C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[H:20])[H:26].[H:33][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '29\tsigma\t16\t2; 11\tsigma\t8\t2')
n_O > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccc(cc1)C.[OH-:10]>>CC[C@H:20](C)[OH:10].Cc1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-S [H:20][c:21]1cc(cc[c:22]1[S:23](=O)(=O)O[C@H](C)CC)C.[OH-:10]>>[H:20][OH:10].CC[C@@H](C)O[S-:23](=O)=O.Cc1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
10076

---

[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:23])([H:24])[H:25])[C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[H:20])[H:26].[H:33][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '28\tsigma\t15\t2; 16\tpi\t11\t2')
n_O > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccc(cc1)C.[OH-:10]>>CC[C@H:20](C)[OH:10].Cc1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][c:23](ccc1C)S(=O)(=O)O[C@H](C)CC.[OH-:10]>>[H:20][OH:10].[cH:22]=[c:21]c(=cc=[c-:23]S(=O)(=O)O[C@H](C)CC)C 10=20;20,21=21,22;22,23=23
10076

---

[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:23])([H:24])[H:25])[C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[H:20])[H:26].[H:33][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('16\tpi\t11\t2; 8\tpi\t9\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccc(cc1)C.[OH-:10]>>CC[C@H:20](C)[OH:10].Cc1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
π_S=O > π_C-C > σ^*_C-O CC[C@@H:20](C)[O:21][S:12](=[O:13])(=O)[c:11]1ccc(c[cH:10]1)C.[OH-]>>CC[C@H:20](C)[cH:10]=cc(=cc=[c:11]=[S:12](=O)([O-:21])[O+:13])C.[OH-] 10,11=10,20;12,13=11,12;20,21=21
10076

---

[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:23])([H:24])[H:25])[C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[H:20])[H:26].[H:33][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('9\tpi\t8\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccc(cc1)C.[OH-:10]>>CC[C@H:20](C)[OH:10].Cc1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
π_O=S > σ^*_C-O CC[C@@H:20](C)[O:21][S:11](=[O:10])(=O)c1ccc(cc1)C.[OH-]>>CC[C@H:20](C)[O:10][S+:11](=O)(c1ccc(cc1)C)[O-:21].[OH-] 10,11=10,20;20,21=21
10076

---

[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:23])([H:24])[H:25])[C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[H:20])[H:26].[H:33][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('12\tsigma\t26\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccc(cc1)C.[OH-:10]>>CC[C@H:20](C)[OH:10].Cc1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][c:10]1cc(ccc1S(=O)(=O)[O:21][C@H:20](C)CC)C.[OH-]>>[H+:11].CC[C@H:20](C)[c:10]1cc(ccc1S(=O)(=O)[O-:21])C.[OH-] 10,11=10,20;20,21=21
10076

---

[H:10027][c:10013]1[c:10012]([c:10011]([c:10016]([c:10015]([c:10014]1[C:10017]([H:10030])([H:10031])[H:10032])[H:10028])[H:10029])[S:10008](=[O:10009])(=[O:10010])[O:10005][C@:10004]([H:10006])([C:10007]([H:10023])([H:10024])[H:10025])[C:10003]([H:10021])([H:10022])[C:10002]([H:10018])([H:10019])[H:10020])[H:10026].[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:23])([H:24])[H:25])[C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[H:20])[H:26].[H:33][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsigma\t10004\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C.CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccc(cc1)C.[OH-:10]>>CC[C@H:20](C)[OH:10].CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O CC[C@@H:11](C)[O:10]S(=O)(=O)c1ccc(cc1)C.CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccc(cc1)C.[OH-]>>CC[C@H+:11]C.CC[C@H:20](C)[O:10]S(=O)(=O)c1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)[O-:21].[OH-] 10,11=10,20;20,21=21
10078

---

[H:10027][c:10013]1[c:10012]([c:10011]([c:10016]([c:10015]([c:10014]1[C:10017]([H:10030])([H:10031])[H:10032])[H:10028])[H:10029])[S:10008](=[O:10009])(=[O:10010])[O:10005][C@:10004]([H:10006])([C:10007]([H:10023])([H:10024])[H:10025])[C:10003]([H:10021])([H:10022])[C:10002]([H:10018])([H:10019])[H:10020])[H:10026].[H:27][c:13]1[c:12]([c:11]([c:16]([c:15]([c:14]1[C:17]([H:30])([H:31])[H:32])[H:28])[H:29])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:23])([H:24])[H:25])[C:3]([H:21])([H:22])[C:2]([H:18])([H:19])[H:20])[H:26].[H:33][O-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10003\t2', '4\tsigma\t5\t2')
n_O > σ^*_C-O CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C.CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccc(cc1)C.[OH-:10]>>CC[C@H:20](C)[OH:10].CC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[CH2:11][C@@H:10](C)OS(=O)(=O)c1ccc(cc1)C.CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccc(cc1)C.[OH-]>>C[CH2+:11].CC[C@H:20](C)[C@@H:10](C)OS(=O)(=O)c1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)[O-:21].[OH-] 10,11=10,20;20,21=21
10078

---

[H:27][c:14]1[c:13]([c:12]([c:17]([c:16]([c:15]1[C:18]([H:30])([H:31])[H:32])[H:28])[H:29])[S:9](=[O:10])(=[O:11])[O:5][C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[C:3]([H:2])([H:19])[C:6]([H:20])([H:21])[H:22])[H:26].[H:33][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.[OH-:10]>>[H:20][OH:10].C[C@H:22]=[CH:21]C.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][CH:21](C)[C@@H](C)OS(=O)(=O)c1ccc(cc1)C.[OH-:10]>>[H:20][OH:10].C[CH-:21][C@@H](C)OS(=O)(=O)c1ccc(cc1)C 10=20;20,21=21
10079

---

[H:27][c:14]1[c:13]([c:12]([c:17]([c:16]([c:15]1[C:18]([H:30])([H:31])[H:32])[H:28])[H:29])[S:9](=[O:10])(=[O:11])[O:5][C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[C:3]([H:2])([H:19])[C:6]([H:20])([H:21])[H:22])[H:26].[H:33][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t8\t2')
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.[OH-:10]>>[H:20][OH:10].C[C@H:22]=[CH:21]C.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](C)[C@@H:22]([CH3:23])OS(=O)(=O)c1ccc(cc1)C.[OH-:10]>>[H:20][OH:10].[CH3-:23].C[CH:21]=[C@H:22]OS(=O)(=O)c1ccc(cc1)C 10=20;20,21=21,22;22,23=23
10079

---

[H:27][c:14]1[c:13]([c:12]([c:17]([c:16]([c:15]1[C:18]([H:30])([H:31])[H:32])[H:28])[H:29])[S:9](=[O:10])(=[O:11])[O:5][C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[C:3]([H:2])([H:19])[C:6]([H:20])([H:21])[H:22])[H:26].[H:33][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tpi\t14\t2')
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.[OH-:10]>>[H:20][OH:10].C[C@H:22]=[CH:21]C.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C-C CC[C@@H](C)OS(=O)(=O)c1[cH:20][cH:21]c(cc1)C.[OH-:10]>>[cH-:21]=c(C)c=cc(=[cH:20][OH:10])S(=O)(=O)O[C@H](C)CC 10=20;20,21=21
10079

---

[H:27][c:14]1[c:13]([c:12]([c:17]([c:16]([c:15]1[C:18]([H:30])([H:31])[H:32])[H:28])[H:29])[S:9](=[O:10])(=[O:11])[O:5][C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[C:3]([H:2])([H:19])[C:6]([H:20])([H:21])[H:22])[H:26].[H:33][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tsigma\t26\t2')
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.[OH-:10]>>[H:20][OH:10].C[C@H:22]=[CH:21]C.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][c:20]1cc(ccc1S(=O)(=O)O[C@H](C)CC)C.[OH-:10]>>[H-:21].CC[C@@H](C)OS(=O)(=O)c1ccc(c[c:20]1[OH:10])C 10=20;20,21=21
10079

---

[H:27][c:14]1[c:13]([c:12]([c:17]([c:16]([c:15]1[C:18]([H:30])([H:31])[H:32])[H:28])[H:29])[S:9](=[O:10])(=[O:11])[O:5][C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[C:3]([H:2])([H:19])[C:6]([H:20])([H:21])[H:22])[H:26].[H:33][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '14\tsigma\t15\t2')
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.[OH-:10]>>[H:20][OH:10].C[C@H:22]=[CH:21]C.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C:C CC[C@@H](C)OS(=O)(=O)c1c[cH:20][c:21](cc1)C.[OH-:10]>>CC[C@@H](C)OS(=O)(=O)c1cc[c-:21]([cH:20](c1)[OH:10])C 10=20;20,21=21
10079

---

[H:27][c:14]1[c:13]([c:12]([c:17]([c:16]([c:15]1[C:18]([H:30])([H:31])[H:32])[H:28])[H:29])[S:9](=[O:10])(=[O:11])[O:5][C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[C:3]([H:2])([H:19])[C:6]([H:20])([H:21])[H:22])[H:26].[H:33][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '27\tsigma\t14\t2')
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.[OH-:10]>>[H:20][OH:10].C[C@H:22]=[CH:21]C.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][c:21]1cc(ccc1C)S(=O)(=O)O[C@H](C)CC.[OH-:10]>>[H:20][OH:10].CC[C@@H](C)OS(=O)(=O)c1ccc([c-:21]c1)C 10=20;20,21=21
10079

---

[H:27][c:14]1[c:13]([c:12]([c:17]([c:16]([c:15]1[C:18]([H:30])([H:31])[H:32])[H:28])[H:29])[S:9](=[O:10])(=[O:11])[O:5][C@:4]([H:7])([C:8]([H:23])([H:24])[H:25])[C:3]([H:2])([H:19])[C:6]([H:20])([H:21])[H:22])[H:26].[H:33][O-:1]
('1\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('9\tpi\t10\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.[OH-:10]>>[H:20][OH:10].C[C@H:22]=[CH:21]C.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
π_S=O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@H:22](C)[O:23][S:10](=[O:11])(=O)c1ccc(cc1)C.[OH-]>>[H:20][S:10](=O)(c1ccc(cc1)C)([O-:23])[O+:11].C[C@H:22]=[CH:21]C.[OH-] 10,11=10,20;20,21=21,22;22,23=23
10079

---

[H:21][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:25])[H:24])[H:23])[H:22].[H:18][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[O@@+:1]([H:2])[P:6]([O-:7])([Cl:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '7\tsigma\t6\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_O-P CC[O@@H+][P:21]([O-:20])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>CC[O@@H+][P-:21](Cl)(Cl)Cl.C1=CC=[N+:10](C=C1)[O-:20] 10=20;20,21=21
10085

---

[H:21][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:25])[H:24])[H:23])[H:22].[H:18][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[O@@+:1]([H:2])[P:6]([O-:7])([Cl:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tpi\t12\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@+:21](CC)P([O-])(Cl)(Cl)Cl.[CH:10]1=[CH:11]C=NC=C1>>[H:20][CH:10]1C=CN=C[CH+:11]1.CC[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10085

---

[H:21][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:25])[H:24])[H:23])[H:22].[H:18][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[O@@+:1]([H:2])[P:6]([O-:7])([Cl:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('13\tpi\t3\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_C=N > σ^*_H-O [H:20][O@+:21](CC)P([O-])(Cl)(Cl)Cl.C1=C[CH:10]=[N:11]C=C1>>[H:20][CH:10]1C=CC=C[N+:11]1.CC[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10085

---

[H:21][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:25])[H:24])[H:23])[H:22].[H:18][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[O@@+:1]([H:2])[P:6]([O-:7])([Cl:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('18\tsigma\t5\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C[O@@+:21]([H:20])P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:10][H:20].[CH2+:11]C[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10085

---

[H:9][C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[O:6][P:1]([O-:2])([Cl:7])([Cl:8])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('12\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl CCO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>CCO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_P-Cl [H:10][CH:11](C)O[P:20]([O-])(Cl)(Cl)[Cl:21]>>[H:10][P:20]([O-])(O[CH+:11]C)(Cl)Cl.[Cl-:21] 10,11=10,20;20,21=21
10088

---

[H:19][C:10]1=[C:11]([C:12](=[N:1][C:13](=[C:14]1[H:23])[H:22])[H:21])[H:20].[H:2][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[O:5][P:6](=[O:7])([Cl:8])[Cl:9]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '17\tsigma\t4\t2; 5\tsigma\t6\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:21]=[CH2:22].[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_O-P [H:20][CH:21](C)[O:22][P:23](=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[O:22].O=[P-:23](Cl)Cl 10=20;20,21=21,22;22,23=23
10091

---

[H:19][C:10]1=[C:11]([C:12](=[N:1][C:13](=[C:14]1[H:23])[H:22])[H:21])[H:20].[H:2][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[O:5][P:6](=[O:7])([Cl:8])[Cl:9]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '13\tpi\t14\t2; 10\tpi\t11\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:21]=[CH2:22].[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > π^*_C=C > π^*_C=C CCOP(=O)(Cl)Cl.[CH:22]1=[CH:23]C=[N:10][CH:20]=[CH:21]1>>CCOP(=O)(Cl)Cl.[CH-:23]1[CH:22]=[CH:21][CH:20]=[N+:10]=C1 10=20;20,21=21,22;22,23=23
10091

---

[H:19][C:10]1=[C:11]([C:12](=[N:1][C:13](=[C:14]1[H:23])[H:22])[H:21])[H:20].[H:2][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[O:5][P:6](=[O:7])([Cl:8])[Cl:9]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('12\tpi\t1\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:21]=[CH2:22].[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
π_C=N > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23]P(=O)(Cl)Cl.C1=C[CH:10]=[N:11]C=C1>>[H:20][CH:10]1C=CC=C[N+:11]1.[CH2:21]=[CH2:22].[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10091

---

[H:19][C:10]1=[C:11]([C:12](=[N:1][C:13](=[C:14]1[H:23])[H:22])[H:21])[H:20].[H:2][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[O:5][P:6](=[O:7])([Cl:8])[Cl:9]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('14\tpi\t13\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:21]=[CH2:22].[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=N[CH:11]=[CH:10]1>>[H:20][CH:10]1C=CC=N[CH+:11]1.[CH2:21]=[CH2:22].[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10091

---

[H:21][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:25])[H:24])[H:23])[H:22].[H:18][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[O@+:1]([H:2])[P:6]([O-:7])([Cl:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '2\tsigma\t1\t2; 6\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-O > σ^*_P-O [H:20][O@@+:21](CC)[P:22]([O-:23])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[O+:21]=[P:22](Cl)(Cl)Cl.[O-2:23] 10=20;20,21=21,22;22,23=23
10094

---

[H:21][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:25])[H:24])[H:23])[H:22].[H:18][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[O@+:1]([H:2])[P:6]([O-:7])([Cl:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '21\tsigma\t11\t2; 15\tpi\t14\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=[N:10][CH:23]=[CH:22]1.CC[O@H+]P([O-])(Cl)(Cl)Cl>>[H:20][N+:10]1=CC=[C:21]=[CH:22][CH-:23]1.CC[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10094

---

[H:21][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:25])[H:24])[H:23])[H:22].[H:18][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[O@+:1]([H:2])[P:6]([O-:7])([Cl:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '12\tpi\t11\t2; 15\tsigma\t25\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > π^*_C=C > σ^*_C-H [H:23][C:22]1=C[N:10]=C[CH:20]=[CH:21]1.CC[O@H+]P([O-])(Cl)(Cl)Cl>>[H-:23].CC[O@H+]P([O-])(Cl)(Cl)Cl.[CH:21]1=[C:22]=C[N+:10]2=C[CH:20]21 10=20;20,21=21,22;22,23=23
10094

---

[H:21][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:25])[H:24])[H:23])[H:22].[H:18][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[O@+:1]([H:2])[P:6]([O-:7])([Cl:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_O-P > σ^*_H-O [H:20][O@@+:21](CC)[P:11]([O-:10])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][O-:10].CC[O:21][P+:11](Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10094

---

[H:21][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:25])[H:24])[H:23])[H:22].[H:18][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[O@+:1]([H:2])[P:6]([O-:7])([Cl:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('12\tpi\t11\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@@+:21](CC)P([O-])(Cl)(Cl)Cl.[CH:11]1=[CH:10]C=NC=C1>>[H:20][CH:10]1C=NC=C[CH+:11]1.CC[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10094

---

[H:21][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:25])[H:24])[H:23])[H:22].[H:18][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[O@+:1]([H:2])[P:6]([O-:7])([Cl:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tpi\t13\t2; 12\tpi\t11\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_C=C > π_N=C > σ^*_H-O [H:20][O@@+:21](CC)P([O-])(Cl)(Cl)Cl.[CH:13]1=[CH:12][CH:11]=[N:10]C=C1>>[H:20][N:10]1[CH:11]=[CH:12][CH+:13]C=C1.CC[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
10094

---

[H:21][C:11]1=[C:12]([C:13](=[N:3][C:14](=[C:15]1[H:25])[H:24])[H:23])[H:22].[H:18][C:5]([H:19])([H:20])[C:4]([H:16])([H:17])[O@+:1]([H:2])[P:6]([O-:7])([Cl:8])([Cl:9])[Cl:10]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('15\tpi\t14\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@@+:21](CC)P([O-])(Cl)(Cl)Cl.C1=CC=N[CH:11]=[CH:10]1>>[H:20][CH:10]1C=CC=N[CH+:11]1.CC[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10094

---

[H:8][C:1]([H:9])([H:12])[C:2]([H:13])([H:14])[C:4]([H:15])([H:16])[O:3][H:17].[O:10]=[P:11]([Cl:5])([Cl:6])[Cl:7]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '1\tsigma\t2\t2')
n_O > π^*_P=O CCC[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>CCC[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21]C[OH:10].O=P(Cl)(Cl)Cl>>[CH3:20][OH+:10]C[CH2-:21].O=P(Cl)(Cl)Cl 10=20;20,21=21
10097

---

[H:8][C:1]([H:9])([H:12])[C:2]([H:13])([H:14])[C:4]([H:15])([H:16])[O:3][H:17].[O:10]=[P:11]([Cl:5])([Cl:6])[Cl:7]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '2\tsigma\t13\t2')
n_O > π^*_P=O CCC[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>CCC[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)C[OH:10].O=P(Cl)(Cl)Cl>>[H-:21].C[CH:20]1C[OH+:10]1.O=P(Cl)(Cl)Cl 10=20;20,21=21
10097

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[C:4]([H:17])([H:18])[O@@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '1\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_O-C CC[CH2:21][O@@H+:20]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>CC[CH2-:21].C1=CC=[N+:10](C=C1)[O@H+:20]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10100

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[C:4]([H:17])([H:18])[O@@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '19\tsigma\t5\t2; 4\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[CH2:22][O@@H+:23]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[CH2:22].[OH:23]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10100

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[C:4]([H:17])([H:18])[O@@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '5\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C C[CH2:20][CH2:21][O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>C[CH2:20][N+:10]1=CC=CC=C1.[CH2-:21][O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10100

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[C:4]([H:17])([H:18])[O@@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '16\tsigma\t12\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C CCC[O@@H+]P([O-])(Cl)(Cl)Cl.[CH:21]1=CC=[N:10]C=[CH:20]1>>CCC[O@@H+]P([O-])(Cl)(Cl)Cl.[CH-:21]=CC=[N+:10]1C=[CH:20]1 10=20;20,21=21
10100

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[C:4]([H:17])([H:18])[O@@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '13\tpi\t12\t2; 16\tsigma\t28\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > π^*_C=C > σ^*_C-H [H:23][C:22]1=C[N:10]=C[CH:20]=[CH:21]1.CCC[O@@H+]P([O-])(Cl)(Cl)Cl>>[H-:23].CCC[O@@H+]P([O-])(Cl)(Cl)Cl.[CH:21]1=[C:22]=C[N+:10]2=C[CH:20]21 10=20;20,21=21,22;22,23=23
10100

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[C:4]([H:17])([H:18])[O@@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t9\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_P-Cl > σ^*_H-O [H:20][O@+:21](CCC)[P:10]([O-])([Cl:11])(Cl)Cl.C1=CC=NC=C1>>[H:20][P:10]([O-])([O:21]CCC)(Cl)Cl.C1=CC=NC=C1.[Cl+:11] 10,11=10,20;20,21=21
10100

---

[H:10024][C:10012]1=[C:10013]([C:10014](=[N:10003][C:10015](=[C:10016]1[H:10028])[H:10027])[H:10026])[H:10025].[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[C:4]([H:17])([H:18])[O@@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10026\tsigma\t10014\t2; 10003\tsigma\t10015\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-C [H:20][C:21]1=[N:22][CH:23]=CC=C1.CCC[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O@@H+]P([O-])(Cl)(Cl)Cl.[CH-:23]=CC=C[C:21]#[N:22] 10=20;20,21=21,22;22,23=23
10101

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[C:6]([H:15])([H:16])[O:7][P:1]([O-:2])([Cl:8])([Cl:9])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > σ^*_P-Cl CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>CCCO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:21][CH2:20]OP([O-:10])(Cl)(Cl)Cl>>C[CH2-:21].[CH2:20]1OP([O:10]1)(Cl)(Cl)Cl 10=20;20,21=21
10103

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[C:6]([H:15])([H:16])[O:7][P:1]([O-:2])([Cl:8])([Cl:9])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_P-Cl CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>CCCO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-O CC[CH2:20][O:21]P([O-:10])(Cl)(Cl)Cl>>CC[CH2:20][O:10]P([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
10103

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[C:6]([H:15])([H:16])[O:7][P:1]([O-:2])([Cl:8])([Cl:9])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t15\t2')
n_O > σ^*_P-Cl CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>CCCO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CC)OP([O-:10])(Cl)(Cl)Cl>>[H-:21].CC[CH:20]1OP([O:10]1)(Cl)(Cl)Cl 10=20;20,21=21
10103

---

[H:10][C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[C:6]([H:15])([H:16])[O:7][P:1]([O-:2])([Cl:8])([Cl:9])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>CCCO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_Cl > σ^*_P-Cl CCCO[P:20]([O-])([Cl:10])(Cl)[Cl:21]>>CCCO[P:20](=[Cl+:10])([O-])Cl.[Cl-:21] 10=20;20,21=21
10103

---

[H:22][C:11]1=[C:12]([C:13](=[N:1][C:14](=[C:15]1[H:26])[H:25])[H:24])[H:23].[H:17][C:6]([H:18])([H:19])[C:3]([H:2])([H:16])[C:4]([H:20])([H:21])[O:5][P:7](=[O:8])([Cl:9])[Cl:10]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '17\tsigma\t6\t2; 3\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[CH2:22].[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][CH2:23]OP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2-:23]OP(=O)(Cl)Cl.[CH2:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
10106

---

[H:22][C:11]1=[C:12]([C:13](=[N:1][C:14](=[C:15]1[H:26])[H:25])[H:24])[H:23].[H:17][C:6]([H:18])([H:19])[C:3]([H:2])([H:16])[C:4]([H:20])([H:21])[O:5][P:7](=[O:8])([Cl:9])[Cl:10]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '24\tsigma\t13\t2; 12\tpi\t11\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[CH2:22].[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=[N:10]C=C[CH:23]=[CH:22]1.CCCOP(=O)(Cl)Cl>>[H:20][N+:10]1=[C:21]=[CH:22][CH-:23]C=C1.CCCOP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10106

---

[H:22][C:11]1=[C:12]([C:13](=[N:1][C:14](=[C:15]1[H:26])[H:25])[H:24])[H:23].[H:17][C:6]([H:18])([H:19])[C:3]([H:2])([H:16])[C:4]([H:20])([H:21])[O:5][P:7](=[O:8])([Cl:9])[Cl:10]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '12\tsigma\t13\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[CH2:22].[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CCCOP(=O)(Cl)Cl.C1=[CH:20][CH:21]=[N:10]C=C1>>CCCOP(=O)(Cl)Cl.[CH-:21]=[N+:10]1C=CC=[CH:20]1 10=20;20,21=21
10106

---

[H:22][C:11]1=[C:12]([C:13](=[N:1][C:14](=[C:15]1[H:26])[H:25])[H:24])[H:23].[H:17][C:6]([H:18])([H:19])[C:3]([H:2])([H:16])[C:4]([H:20])([H:21])[O:5][P:7](=[O:8])([Cl:9])[Cl:10]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '26\tsigma\t15\t2; 14\tsigma\t25\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[CH2:22].[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-H [H:20][C:21]1=[C:22]([N:10]=CC=C1)[H:23].CCCOP(=O)(Cl)Cl>>[H-:23].[H:20][N+:10]1=CC=C[C:21]#[C:22]1.CCCOP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10106

---

[H:22][C:11]1=[C:12]([C:13](=[N:1][C:14](=[C:15]1[H:26])[H:25])[H:24])[H:23].[H:17][C:6]([H:18])([H:19])[C:3]([H:2])([H:16])[C:4]([H:20])([H:21])[O:5][P:7](=[O:8])([Cl:9])[Cl:10]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '12\tpi\t11\t2; 15\tpi\t14\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[CH2:22].[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > π^*_C=C > π^*_C=C CCCOP(=O)(Cl)Cl.[CH:21]1=[CH:20]C=[N:10][CH:23]=[CH:22]1>>CCCOP(=O)(Cl)Cl.[CH-:23]1[CH:22]=[CH:21][CH:20]2[N+:10]1=C2 10=20;20,21=21,22;22,23=23
10106

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[C:4]([H:17])([H:18])[O@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '19\tsigma\t5\t2; 4\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[CH2:22][O@H+:23]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[CH2:22].[OH:23]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10109

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[C:4]([H:17])([H:18])[O@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '7\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_P-Cl CCC[O@H+][P:20]([O-])([Cl:21])(Cl)Cl.C1=CC=[N:10]C=C1>>CCC[O@H+][P:20]([N+:10]1=CC=CC=C1)([O-])(Cl)Cl.[Cl-:21] 10=20;20,21=21
10109

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[C:4]([H:17])([H:18])[O@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t17\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH:10](CC)[O@+:21]([H:20])P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H+:11].[H:20][CH:10](CC)[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10109

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[C:4]([H:17])([H:18])[O@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t8\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_P-O > σ^*_H-O [H:20][O@@+:21](CCC)[P:10]([O-:11])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][P:10]([O:21]CCC)(Cl)(Cl)Cl.C1=CC=NC=C1.[O:11] 10,11=10,20;20,21=21
10109

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[C:4]([H:17])([H:18])[O@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('8\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@@+:21](CCC)P([O-:10])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][O:10]P([O:21]CCC)(Cl)(Cl)Cl.C1=CC=NC=C1 10=20;20,21=21
10109

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[C:4]([H:17])([H:18])[O@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('14\tsigma\t13\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21](CCC)P([O-])(Cl)(Cl)Cl.C1=[CH:11][CH:10]=NC=C1>>[H:20][CH:10]=NC=CC=[CH+:11].CCC[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10109

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[C:4]([H:17])([H:18])[O@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('15\tsigma\t3\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-N > σ^*_H-O [H:20][O@@+:21](CCC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:11][CH:10]=C1>>[H:20][CH:10]=CC=CC=[N+:11].CCC[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10109

---

[H:24][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:28])[H:27])[H:26])[H:25].[H:21][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[C:4]([H:17])([H:18])[O@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('28\tsigma\t16\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CN=CC=C1.[H:20][O@@+:21](CCC)P([O-])(Cl)(Cl)Cl>>[H:10][H:20].CCC[O:21]P([O-])(Cl)(Cl)Cl.C1=C[C+:11]=CN=C1 10,11=10,20;20,21=21
10109

---

[H:12][C:1]([H:13])([H:14])[C:2]([H:15])([H:16])[C@:4]([H:5])([C:6]([H:17])([H:18])[H:19])[O:3][H:20].[O:10]=[P:11]([Cl:7])([Cl:8])[Cl:9]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '15\tsigma\t2\t2; 4\tsigma\t6\t2')
n_O > π^*_P=O CC[C@H](C)[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H](C)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21](C)[C@H:22]([CH3:23])[OH:10].O=P(Cl)(Cl)Cl>>[H:20][OH+:10][C@H:22]=[CH:21]C.[CH3-:23].O=P(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10112

---

[H:12][C:1]([H:13])([H:14])[C:2]([H:15])([H:16])[C@:4]([H:5])([C:6]([H:17])([H:18])[H:19])[O:3][H:20].[O:10]=[P:11]([Cl:7])([Cl:8])[Cl:9]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('2\tsigma\t1\t2', '11\tpi\t10\t2')
n_O > π^*_P=O CC[C@H](C)[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H](C)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > π^*_P=O [CH3:11][CH2:10][C@H](C)O.[O:21]=[P:20](Cl)(Cl)Cl>>[CH3+:11].C[C@@H]([CH2:10][P:20]([O-:21])(Cl)(Cl)Cl)O 10,11=10,20;20,21=21
10112

---

[H:12][C:1]([H:13])([H:14])[C:2]([H:15])([H:16])[C@:4]([H:5])([C:6]([H:17])([H:18])[H:19])[O:3][H:20].[O:10]=[P:11]([Cl:7])([Cl:8])[Cl:9]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('4\tsigma\t6\t2', '11\tpi\t10\t2')
n_O > π^*_P=O CC[C@H](C)[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H](C)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > π^*_P=O CC[C@H:10]([CH3:11])O.[O:21]=[P:20](Cl)(Cl)Cl>>[CH3+:11].CC[C@H:10](O)[P:20]([O-:21])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10112

---

[H:27][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:24][C:8]([H:25])([H:26])[C:7]([H:22])([H:23])[C@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[O@@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '5\tsigma\t4\t2; 1\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_O-P [H:20][C@:21](C)(CC)[O@@H+:22][P:23]([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@@:21](=[OH+:22])C.[O-][P-:23](Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10115

---

[H:27][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:24][C:8]([H:25])([H:26])[C:7]([H:22])([H:23])[C@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[O@@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '14\tsigma\t27\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=CC=[N:10]C=C1.CC[C@H](C)[O@@H+]P([O-])(Cl)(Cl)Cl>>[H-:21].CC[C@H](C)[O@@H+]P([O-])(Cl)(Cl)Cl.C1=C[N+:10]2=CC=[C:20]21 10=20;20,21=21
10115

---

[H:27][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:24][C:8]([H:25])([H:26])[C:7]([H:22])([H:23])[C@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[O@@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '27\tsigma\t14\t2; 15\tsigma\t16\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=[N:10]C=C1.CC[C@H](C)[O@@H+]P([O-])(Cl)(Cl)Cl>>[H:20][N+:10](=[CH-:23])C=C[C:21]#[CH:22].CC[C@H](C)[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10115

---

[H:27][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:24][C:8]([H:25])([H:26])[C:7]([H:22])([H:23])[C@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[O@@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '18\tsigma\t14\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C CC[C@H](C)[O@@H+]P([O-])(Cl)(Cl)Cl.[CH:21]1=CC=[N:10]C=[CH:20]1>>CC[C@H](C)[O@@H+]P([O-])(Cl)(Cl)Cl.[CH-:21]=CC=[N+:10]1C=[CH:20]1 10=20;20,21=21
10115

---

[H:27][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:24][C:8]([H:25])([H:26])[C:7]([H:22])([H:23])[C@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[O@@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tpi\t16\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_N=C > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=C[CH:11]=[N:10]C=C1>>[H:20][N:10]1C=CC=C[CH+:11]1.CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10115

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[C@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[O:9][P:1]([O-:2])([Cl:10])([Cl:11])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t1\t2')
n_O > σ^*_P-Cl CC[C@H](C)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>CC[C@H](C)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_Cl-P CC[C@H](C)O[P:21]([O-:10])([Cl:20])(Cl)Cl>>CC[C@H](C)O[P-:21]([O:10][Cl:20])(Cl)Cl 10=20;20,21=21
10118

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[C@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[O:9][P:1]([O-:2])([Cl:10])([Cl:11])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t17\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl CC[C@H](C)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>CC[C@H](C)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_P-Cl [H:11][CH2:10][C@@H](CC)O[P:20]([O-])(Cl)(Cl)[Cl:21]>>[H+:11].CC[C@@H]1[CH2:10][P:20](O1)([O-])(Cl)Cl.[Cl-:21] 10,11=10,20;20,21=21
10118

---

[H:25][C:13]1=[C:14]([C:15](=[N:1][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:19][C:6]([H:20])([H:21])[C:3]([H:2])([H:18])[C@:4]([H:7])([C:8]([H:22])([H:23])[H:24])[O:5][P:9](=[O:10])([Cl:11])[Cl:12]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '19\tsigma\t6\t2; 3\tsigma\t2\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@H:22](C)[O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[C@@H:22]C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])[C@H](C)OP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H-:23].[H:20][N+:10]1=CC=CC=C1.C[C@@H]([CH:22]=[CH2:21])OP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10121

---

[H:25][C:13]1=[C:14]([C:15](=[N:1][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:19][C:6]([H:20])([H:21])[C:3]([H:2])([H:18])[C@:4]([H:7])([C:8]([H:22])([H:23])[H:24])[O:5][P:9](=[O:10])([Cl:11])[Cl:12]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '13\tsigma\t25\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@H:22](C)[O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[C@@H:22]C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][C:20]1=CC=[N:10]C=C1.CC[C@H](C)OP(=O)(Cl)Cl>>[H-:21].CC[C@H](C)OP(=O)(Cl)Cl.C1=C[N+:10]2=CC=[C:20]21 10=20;20,21=21
10121

---

[H:25][C:13]1=[C:14]([C:15](=[N:1][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:19][C:6]([H:20])([H:21])[C:3]([H:2])([H:18])[C@:4]([H:7])([C:8]([H:22])([H:23])[H:24])[O:5][P:9](=[O:10])([Cl:11])[Cl:12]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('19\tsigma\t6\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@H:22](C)[O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[C@@H:22]C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-O [H:10][CH2:11][CH:21]([H:20])[C@H:22](C)[O:23]P(=O)(Cl)Cl.C1=CC=NC=C1>>[H:10][H:20].C[C@H:22]=[CH:21][CH2+:11].C1=CC=NC=C1.[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10121

---

[H:27][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:24][C:8]([H:25])([H:26])[C:7]([H:22])([H:23])[C@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '1\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_O-C CC[C@H:21](C)[O@H+:20]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>CC[C@@H-:21]C.C1=CC=[N+:10](C=C1)[O@@H+:20]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10124

---

[H:27][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:24][C:8]([H:25])([H:26])[C:7]([H:22])([H:23])[C@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '4\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-O CC[C@H:20](C)[O@H+:21]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>CC[C@@H:20](C)[N+:10]1=CC=CC=C1.[OH:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10124

---

[H:27][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:24][C:8]([H:25])([H:26])[C:7]([H:22])([H:23])[C@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '6\tsigma\t19\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20][C@@H](CC)[O@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H-:21].CC[C@H]([CH2:20][N+:10]1=CC=CC=C1)[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10124

---

[H:27][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:24][C:8]([H:25])([H:26])[C:7]([H:22])([H:23])[C@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '31\tsigma\t18\t2; 17\tsigma\t30\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][C:21]1=[C:22]([N:10]=CC=C1)[H:23].CC[C@H](C)[O@H+]P([O-])(Cl)(Cl)Cl>>[H-:23].[H:20][N+:10]1=CC=C[C:21]#[C:22]1.CC[C@H](C)[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10124

---

[H:27][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:24][C:8]([H:25])([H:26])[C:7]([H:22])([H:23])[C@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '18\tsigma\t14\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C CC[C@H](C)[O@H+]P([O-])(Cl)(Cl)Cl.[CH:21]1=CC=[N:10]C=[CH:20]1>>CC[C@H](C)[O@H+]P([O-])(Cl)(Cl)Cl.[CH-:21]=CC=[N+:10]1C=[CH:20]1 10=20;20,21=21
10124

---

[H:27][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:24][C:8]([H:25])([H:26])[C:7]([H:22])([H:23])[C@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '15\tpi\t14\t2; 18\tsigma\t31\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > π^*_C=C > σ^*_C-H [H:23][C:22]1=C[N:10]=C[CH:20]=[CH:21]1.CC[C@H](C)[O@H+]P([O-])(Cl)(Cl)Cl>>[H-:23].CC[C@H](C)[O@H+]P([O-])(Cl)(Cl)Cl.[CH:21]1=[C:22]=C[N+:10]2=C[CH:20]21 10=20;20,21=21,22;22,23=23
10124

---

[H:27][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:24][C:8]([H:25])([H:26])[C:7]([H:22])([H:23])[C@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t11\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_P-Cl > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[P:10]([O-])([Cl:11])(Cl)Cl.C1=CC=NC=C1>>[H:20][P:10]([O-])([O:21][C@@H](C)CC)(Cl)Cl.C1=CC=NC=C1.[Cl+:11] 10,11=10,20;20,21=21
10124

---

[H:27][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:24][C:8]([H:25])([H:26])[C:7]([H:22])([H:23])[C@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tpi\t16\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_N=C > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=C[CH:11]=[N:10]C=C1>>[H:20][N:10]1C=CC=C[CH+:11]1.CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10124

---

[H:27][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:24][C:8]([H:25])([H:26])[C:7]([H:22])([H:23])[C@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsigma\t17\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_N-C > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10][CH:11]=C1>>[H:20][N:10]=CC=CC=[CH+:11].CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10124

---

[H:27][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:24][C:8]([H:25])([H:26])[C:7]([H:22])([H:23])[C@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('17\tsigma\t3\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:11][CH:10]=C1>>[H:20][CH:10]=CC=CC=[N+:11].CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10124

---

[H:27][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:24][C:8]([H:25])([H:26])[C:7]([H:22])([H:23])[C@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('18\tpi\t17\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=N[CH:11]=[CH:10]1>>[H:20][CH:10]1C=CC=N[CH+:11]1.CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10124

---

[H:27][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:24][C:8]([H:25])([H:26])[C:7]([H:22])([H:23])[C@:4]([H:5])([C:6]([H:19])([H:20])[H:21])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('19\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@@H](CC)[O@+:21]([H:20])P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:10][H:20].CC[C@H]([CH2+:11])[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10124

---

[H:12][C:1]([H:13])([H:14])[C:2]([H:15])([H:16])[C:4]([C:5]([H:17])([H:18])[H:19])([C:6]([H:20])([H:21])[H:22])[O:3][H:23].[O:10]=[P:11]([Cl:7])([Cl:8])[Cl:9]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '17\tsigma\t5\t2; 4\tsigma\t2\t2')
n_O > π^*_P=O CCC(C)(C)[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>CCC(C)(C)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22](C)([CH2:23]C)[OH:10].O=P(Cl)(Cl)Cl>>[H:20][OH+:10][C:22](=[CH2:21])C.C[CH2-:23].O=P(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10127

---

[H:12][C:1]([H:13])([H:14])[C:2]([H:15])([H:16])[C:4]([C:5]([H:17])([H:18])[H:19])([C:6]([H:20])([H:21])[H:22])[O:3][H:23].[O:10]=[P:11]([Cl:7])([Cl:8])[Cl:9]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('12\tsigma\t1\t2', '11\tpi\t10\t2')
n_O > π^*_P=O CCC(C)(C)[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>CCC(C)(C)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > π^*_P=O [H:10][CH2:11]CC(C)(C)O.[O:21]=[P:20](Cl)(Cl)Cl>>[H:10][P:20]([O-:21])(Cl)(Cl)Cl.CC(C)(C[CH2+:11])O 10,11=10,20;20,21=21
10127

---

[H:30][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:34])[H:33])[H:32])[H:31].[H:27][C:8]([H:28])([H:29])[C:7]([H:25])([H:26])[C:4]([C:5]([H:19])([H:20])[H:21])([C:6]([H:22])([H:23])[H:24])[O@@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '1\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_O-C CC[C:21](C)(C)[O@@H+:20]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>CC[C-:21](C)C.C1=CC=[N+:10](C=C1)[O@H+:20]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10130

---

[H:30][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:34])[H:33])[H:32])[H:31].[H:27][C:8]([H:28])([H:29])[C:7]([H:25])([H:26])[C:4]([C:5]([H:19])([H:20])[H:21])([C:6]([H:22])([H:23])[H:24])[O@@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '1\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_O-P CCC(C)(C)[O@@H+:20][P:21]([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>CCC(C)(C)[O@H+:20][N+:10]1=CC=CC=C1.[O-][P-:21](Cl)(Cl)Cl 10=20;20,21=21
10130

---

[H:30][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:34])[H:33])[H:32])[H:31].[H:27][C:8]([H:28])([H:29])[C:7]([H:25])([H:26])[C:4]([C:5]([H:19])([H:20])[H:21])([C:6]([H:22])([H:23])[H:24])[O@@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '25\tsigma\t7\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21](C)[C:22]([CH3:23])(C)[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH3-:23].C[CH:21]=[C:22](C)[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10130

---

[H:30][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:34])[H:33])[H:32])[H:31].[H:27][C:8]([H:28])([H:29])[C:7]([H:25])([H:26])[C:4]([C:5]([H:19])([H:20])[H:21])([C:6]([H:22])([H:23])[H:24])[O@@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '9\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_P-O CCC(C)(C)[O@@H+:21][P:20]([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>CCC(C)(C)[OH:21].C1=CC=[N+:10](C=C1)[P:20]([O-])(Cl)(Cl)Cl 10=20;20,21=21
10130

---

[H:30][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:34])[H:33])[H:32])[H:31].[H:27][C:8]([H:28])([H:29])[C:7]([H:25])([H:26])[C:4]([C:5]([H:19])([H:20])[H:21])([C:6]([H:22])([H:23])[H:24])[O@@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_O-P CCC(C)(C)[O@@H+][P:21]([O-:20])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>CCC(C)(C)[O@@H+][P-:21](Cl)(Cl)Cl.C1=CC=[N+:10](C=C1)[O-:20] 10=20;20,21=21
10130

---

[H:30][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:34])[H:33])[H:32])[H:31].[H:27][C:8]([H:28])([H:29])[C:7]([H:25])([H:26])[C:4]([C:5]([H:19])([H:20])[H:21])([C:6]([H:22])([H:23])[H:24])[O@@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '32\tsigma\t16\t2; 15\tpi\t14\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=[N:10]C=C[CH:23]=[CH:22]1.CCC(C)(C)[O@@H+]P([O-])(Cl)(Cl)Cl>>[H:20][N+:10]1=[C:21]=[CH:22][CH-:23]C=C1.CCC(C)(C)[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10130

---

[H:30][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:34])[H:33])[H:32])[H:31].[H:27][C:8]([H:28])([H:29])[C:7]([H:25])([H:26])[C:4]([C:5]([H:19])([H:20])[H:21])([C:6]([H:22])([H:23])[H:24])[O@@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('15\tsigma\t16\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl.C1=[CH:10][CH:11]=NC=C1>>[H:20][CH:10]=CC=CN=[CH+:11].CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10130

---

[H:30][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:34])[H:33])[H:32])[H:31].[H:27][C:8]([H:28])([H:29])[C:7]([H:25])([H:26])[C:4]([C:5]([H:19])([H:20])[H:21])([C:6]([H:22])([H:23])[H:24])[O@@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('18\tsigma\t14\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl.[CH:11]1=CC=NC=[CH:10]1>>[H:20][CH:10]=CN=CC=[CH+:11].CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10130

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[C:6]([C:7]([H:17])([H:18])[H:19])([C:8]([H:20])([H:21])[H:22])[O:9][P:1]([O-:2])([Cl:10])([Cl:11])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t5\t2')
n_O > σ^*_P-Cl CCC(C)(C)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>CCC(C)(C)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)C(C)(C)OP([O-:10])(Cl)(Cl)Cl>>[H:20][O:10]P(OC(C)(C)[CH-:21]C)(Cl)(Cl)Cl 10=20;20,21=21
10133

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[C:6]([C:7]([H:17])([H:18])[H:19])([C:8]([H:20])([H:21])[H:22])[O:9][P:1]([O-:2])([Cl:10])([Cl:11])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t12\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl CCC(C)(C)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>CCC(C)(C)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_P-Cl [H:11][CH2:10]CC(C)(C)O[P:20]([O-])(Cl)(Cl)[Cl:21]>>[H+:11].CC1(C[CH2:10][P:20](O1)([O-])(Cl)Cl)C.[Cl-:21] 10,11=10,20;20,21=21
10133

---

[H:28][C:13]1=[C:14]([C:15](=[N:1][C:16](=[C:17]1[H:32])[H:31])[H:30])[H:29].[H:19][C:6]([H:20])([H:21])[C:3]([H:2])([H:18])[C:4]([C:7]([H:22])([H:23])[H:24])([C:8]([H:25])([H:26])[H:27])[O:5][P:9](=[O:10])([Cl:11])[Cl:12]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '4\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C:22](C)(C)[O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[C:22](C)C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C C[CH2:21][C:20](C)(C)OP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>C[CH2-:21].C[C:20](C)([N+:10]1=CC=CC=C1)OP(=O)(Cl)Cl 10=20;20,21=21
10136

---

[H:28][C:13]1=[C:14]([C:15](=[N:1][C:16](=[C:17]1[H:32])[H:31])[H:30])[H:29].[H:19][C:6]([H:20])([H:21])[C:3]([H:2])([H:18])[C:4]([C:7]([H:22])([H:23])[H:24])([C:8]([H:25])([H:26])[H:27])[O:5][P:9](=[O:10])([Cl:11])[Cl:12]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '14\tsigma\t29\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C:22](C)(C)[O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[C:22](C)C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][C:20]1=CC=C[N:10]=C1.CCC(C)(C)OP(=O)(Cl)Cl>>[H-:21].CCC(C)(C)OP(=O)(Cl)Cl.C1=C[N+:10]2=C[C:20]2=C1 10=20;20,21=21
10136

---

[H:28][C:13]1=[C:14]([C:15](=[N:1][C:16](=[C:17]1[H:32])[H:31])[H:30])[H:29].[H:19][C:6]([H:20])([H:21])[C:3]([H:2])([H:18])[C:4]([C:7]([H:22])([H:23])[H:24])([C:8]([H:25])([H:26])[H:27])[O:5][P:9](=[O:10])([Cl:11])[Cl:12]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '31\tsigma\t16\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C:22](C)(C)[O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[C:22](C)C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][C:21]1=CC=CC=[N:10]1.CCC(C)(C)OP(=O)(Cl)Cl>>[H:20][N+:10]1=CC=CC=[C-:21]1.CCC(C)(C)OP(=O)(Cl)Cl 10=20;20,21=21
10136

---

[H:28][C:13]1=[C:14]([C:15](=[N:1][C:16](=[C:17]1[H:32])[H:31])[H:30])[H:29].[H:19][C:6]([H:20])([H:21])[C:3]([H:2])([H:18])[C:4]([C:7]([H:22])([H:23])[H:24])([C:8]([H:25])([H:26])[H:27])[O:5][P:9](=[O:10])([Cl:11])[Cl:12]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('9\tsigma\t11\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C:22](C)(C)[O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[C:22](C)C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_P-Cl > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C:22](C)(C)[O:23][P:10](=O)([Cl:11])Cl.C1=CC=NC=C1>>[H:20][P:10](=O)([O-:23])Cl.C[CH:21]=[C:22](C)C.C1=CC=NC=C1.[Cl+:11] 10,11=10,20;20,21=21,22;22,23=23
10136

---

[H:28][C:13]1=[C:14]([C:15](=[N:1][C:16](=[C:17]1[H:32])[H:31])[H:30])[H:29].[H:19][C:6]([H:20])([H:21])[C:3]([H:2])([H:18])[C:4]([C:7]([H:22])([H:23])[H:24])([C:8]([H:25])([H:26])[H:27])[O:5][P:9](=[O:10])([Cl:11])[Cl:12]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('28\tsigma\t13\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C:22](C)(C)[O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[C:22](C)C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-O [H:10][C:11]1=CC=NC=C1.[H:20][CH:21](C)[C:22](C)(C)[O:23]P(=O)(Cl)Cl>>[H:10][H:20].C[CH:21]=[C:22](C)C.C1=CN=CC=[C+:11]1.[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10136

---

[H:10028][C:10013]1=[C:10014]([C:10015](=[N:10001][C:10016](=[C:10017]1[H:10032])[H:10031])[H:10030])[H:10029].[H:28][C:13]1=[C:14]([C:15](=[N:1][C:16](=[C:17]1[H:32])[H:31])[H:30])[H:29].[H:19][C:6]([H:20])([H:21])[C:3]([H:2])([H:18])[C:4]([C:7]([H:22])([H:23])[H:24])([C:8]([H:25])([H:26])[H:27])[O:5][P:9](=[O:10])([Cl:11])[Cl:12]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '10030\tsigma\t10015\t2; 10001\tsigma\t10016\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C:22](C)(C)[O:23]P(=O)(Cl)Cl.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[C:22](C)C.C1=CC=NC=C1.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_N-C [H:20][C:21]1=[N:22][CH:23]=CC=C1.CCC(C)(C)OP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC(C)(C)OP(=O)(Cl)Cl.[CH-:23]=CC=C[C:21]#[N:22] 10=20;20,21=21,22;22,23=23
10137

---

[H:30][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:34])[H:33])[H:32])[H:31].[H:27][C:8]([H:28])([H:29])[C:7]([H:25])([H:26])[C:4]([C:5]([H:19])([H:20])[H:21])([C:6]([H:22])([H:23])[H:24])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '14\tpi\t15\t2; 16\tsigma\t32\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > π^*_C=C > σ^*_C-H [H:23][C:22]1=[N:10]C=C[CH:20]=[CH:21]1.CCC(C)(C)[O@H+]P([O-])(Cl)(Cl)Cl>>[H-:23].CCC(C)(C)[O@H+]P([O-])(Cl)(Cl)Cl.C1=C[N+:10]2=[C:22]=[CH:21][CH:20]21 10=20;20,21=21,22;22,23=23
10139

---

[H:30][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:34])[H:33])[H:32])[H:31].[H:27][C:8]([H:28])([H:29])[C:7]([H:25])([H:26])[C:4]([C:5]([H:19])([H:20])[H:21])([C:6]([H:22])([H:23])[H:24])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t9\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_Cl-P > σ^*_H-O [H:20][O@@+:21](C(C)(C)CC)[P:11]([O-])([Cl:10])(Cl)Cl.C1=CC=NC=C1>>[H:20][Cl:10].CCC(C)(C)[O:21][P+:11]([O-])(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10139

---

[H:30][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:34])[H:33])[H:32])[H:31].[H:27][C:8]([H:28])([H:29])[C:7]([H:25])([H:26])[C:4]([C:5]([H:19])([H:20])[H:21])([C:6]([H:22])([H:23])[H:24])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('14\tsigma\t18\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl.[CH:10]1=CC=NC=[CH:11]1>>[H:20][CH:10]=CC=NC=[CH+:11].CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10139

---

[H:30][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:34])[H:33])[H:32])[H:31].[H:27][C:8]([H:28])([H:29])[C:7]([H:25])([H:26])[C:4]([C:5]([H:19])([H:20])[H:21])([C:6]([H:22])([H:23])[H:24])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('17\tpi\t18\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=N[CH:10]=[CH:11]1>>[H:20][CH:10]1[CH+:11]C=CC=N1.CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10139

---

[H:30][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:34])[H:33])[H:32])[H:31].[H:27][C:8]([H:28])([H:29])[C:7]([H:25])([H:26])[C:4]([C:5]([H:19])([H:20])[H:21])([C:6]([H:22])([H:23])[H:24])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('16\tpi\t3\t2; 17\tsigma\t33\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-H > π_C=N > σ^*_H-O [H:13][C:12]1=CC=C[CH:10]=[N:11]1.[H:20][O@@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl>>[H+:13].[H:20][CH:10]1C=CC=[C:12]=[N:11]1.CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
10139

---

[H:30][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:34])[H:33])[H:32])[H:31].[H:27][C:8]([H:28])([H:29])[C:7]([H:25])([H:26])[C:4]([C:5]([H:19])([H:20])[H:21])([C:6]([H:22])([H:23])[H:24])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('27\tsigma\t8\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]CC(C)(C)[O@+:21]([H:20])P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:10][H:20].CC(C)(C[CH2+:11])[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10139

---

[H:30][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:34])[H:33])[H:32])[H:31].[H:27][C:8]([H:28])([H:29])[C:7]([H:25])([H:26])[C:4]([C:5]([H:19])([H:20])[H:21])([C:6]([H:22])([H:23])[H:24])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('31\tsigma\t15\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CC=CN=C1.[H:20][O@@+:21](C(C)(C)CC)P([O-])(Cl)(Cl)Cl>>[H:10][H:20].CCC(C)(C)[O:21]P([O-])(Cl)(Cl)Cl.C1=CN=C[C+:11]=C1 10,11=10,20;20,21=21
10139

---

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C@:4]([H:5])([C:6]([H:18])([H:19])[H:20])[O-:3].[O:10]=[P:11]([Cl:7])([Cl:8])[Cl:9].[Na+:12]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2; 2\tsigma\t16\t2')
n_O > π^*_P=O CC[C@H](C)[O-:10].[O:21]=[P:20](Cl)(Cl)Cl.[Na+]>>CC[C@H](C)[O:10][P:20]([O-:21])(Cl)(Cl)Cl.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22](C)[C@:21]([H:20])(C)[O-:10].O=P(Cl)(Cl)Cl.[Na+]>>[H-:23].[H:20][O:10][C@:21](=[CH:22]C)C.O=P(Cl)(Cl)Cl.[Na+] 10=20;20,21=21,22;22,23=23
10142

---

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C@:4]([H:5])([C:6]([H:18])([H:19])[H:20])[O-:3].[O:10]=[P:11]([Cl:7])([Cl:8])[Cl:9].[Na+:12]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('1\tsigma\t2\t2', '11\tpi\t10\t2')
n_O > π^*_P=O CC[C@H](C)[O-:10].[O:21]=[P:20](Cl)(Cl)Cl.[Na+]>>CC[C@H](C)[O:10][P:20]([O-:21])(Cl)(Cl)Cl.[Na+] 10=20;20,21=21
σ_C-C > π^*_P=O [CH3:10][CH2:11][C@H](C)[O-].[O:21]=[P:20](Cl)(Cl)Cl.[Na+]>>C[C@@H]([CH2+:11])[O-].[CH3:10][P:20]([O-:21])(Cl)(Cl)Cl.[Na+] 10,11=10,20;20,21=21
10142

---

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C@:4]([H:5])([C:6]([H:18])([H:19])[H:20])[O-:3].[O:10010]=[P:10011]([Cl:10007])([Cl:10008])[Cl:10009].[O:10]=[P:11]([Cl:7])([Cl:8])[Cl:9].[Na+:12]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('10011\tsigma\t10007\t2', '11\tpi\t10\t2')
n_O > π^*_P=O CC[C@H](C)[O-:10].O=P(Cl)(Cl)Cl.[O:21]=[P:20](Cl)(Cl)Cl.[Na+]>>CC[C@H](C)[O:10][P:20]([O-:21])(Cl)(Cl)Cl.O=P(Cl)(Cl)Cl.[Na+] 10=20;20,21=21
σ_P-Cl > π^*_P=O CC[C@H](C)[O-].O=[P:10]([Cl:11])(Cl)Cl.[O:21]=[P:20](Cl)(Cl)Cl.[Na+]>>CC[C@H](C)[O-].[O-:21][P:20]([P:10](=O)(Cl)Cl)(Cl)(Cl)Cl.[Na+].[Cl+:11] 10,11=10,20;20,21=21
10144

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[C@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[O:9][P:1]([O-:2])([Cl:10])([Cl:11])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '17\tsigma\t8\t2; 6\tsigma\t5\t2')
n_O > σ^*_P-Cl CC[C@H](C)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>CC[C@H](C)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22]([CH2:23]C)OP([O-:10])(Cl)(Cl)Cl>>[H:20][O:10]P(O[C@H:22]=[CH2:21])(Cl)(Cl)Cl.C[CH2-:23] 10=20;20,21=21,22;22,23=23
10145

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[C@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[O:9][P:1]([O-:2])([Cl:10])([Cl:11])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_P-Cl CC[C@H](C)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>CC[C@H](C)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CC[C@H:21]([CH3:20])OP([O-:10])(Cl)(Cl)Cl>>CC[C@@H-:21]OP([O:10][CH3:20])(Cl)(Cl)Cl 10=20;20,21=21
10145

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[C@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[O:9][P:1]([O-:2])([Cl:10])([Cl:11])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl CC[C@H](C)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>CC[C@H](C)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_Cl > σ^*_P-Cl CC[C@H](C)O[P:20]([O-])([Cl:10])(Cl)[Cl:21]>>CC[C@H](C)O[P:20](=[Cl+:10])([O-])Cl.[Cl-:21] 10=20;20,21=21
10145

---

[H:10012][C:10004]([H:10013])([H:10014])[C:10005]([H:10015])([H:10016])[C@:10006]([H:10007])([C:10008]([H:10017])([H:10018])[H:10019])[O:10009][P:10001]([O-:10002])([Cl:10010])([Cl:10011])[Cl:10003].[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[C@:6]([H:7])([C:8]([H:17])([H:18])[H:19])[O:9][P:1]([O-:2])([Cl:10])([Cl:11])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_P-Cl CC[C@H](C)OP([O-])(Cl)(Cl)Cl.CC[C@H](C)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>CC[C@H](C)O[P:20](=[O:10])(Cl)Cl.CC[C@H](C)OP([O-])(Cl)(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_O-P CC[C@H](C)O[P:21]([O-:20])(Cl)(Cl)Cl.CC[C@H](C)OP([O-:10])(Cl)(Cl)Cl>>CC[C@H](C)O[P-:21](Cl)(Cl)Cl.CC[C@H](C)OP([O:10][O-:20])(Cl)(Cl)Cl 10=20;20,21=21
10146

---

[H:25][C:13]1=[C:14]([C:15](=[N:1][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:19][C:6]([H:20])([H:21])[C:3]([H:2])([H:18])[C@:4]([H:7])([C:8]([H:22])([H:23])[H:24])[O:5][P:9](=[O:10])([Cl:11])[Cl:12]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '3\tsigma\t2\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@H:22](C)[O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[C@@H:22]C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][CH:20](C)[C@H](C)OP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H-:21].C[CH:20]([C@H](C)OP(=O)(Cl)Cl)[N+:10]1=CC=CC=C1 10=20;20,21=21
10148

---

[H:25][C:13]1=[C:14]([C:15](=[N:1][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:19][C:6]([H:20])([H:21])[C:3]([H:2])([H:18])[C@:4]([H:7])([C:8]([H:22])([H:23])[H:24])[O:5][P:9](=[O:10])([Cl:11])[Cl:12]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('13\tpi\t14\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@H:22](C)[O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[C@@H:22]C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@H:22](C)[O:23]P(=O)(Cl)Cl.[CH:10]1=[CH:11]C=NC=C1>>[H:20][CH:10]1C=CN=C[CH+:11]1.C[CH:21]=[C@@H:22]C.[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10148

---

[H:25][C:13]1=[C:14]([C:15](=[N:1][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:19][C:6]([H:20])([H:21])[C:3]([H:2])([H:18])[C@:4]([H:7])([C:8]([H:22])([H:23])[H:24])[O:5][P:9](=[O:10])([Cl:11])[Cl:12]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tpi\t15\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@H:22](C)[O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[C@@H:22]C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
π_N=C > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@H:22](C)[O:23]P(=O)(Cl)Cl.C1=C[CH:11]=[N:10]C=C1>>[H:20][N:10]1C=CC=C[CH+:11]1.C[CH:21]=[C@@H:22]C.[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10148

---

[H:25][C:13]1=[C:14]([C:15](=[N:1][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:19][C:6]([H:20])([H:21])[C:3]([H:2])([H:18])[C@:4]([H:7])([C:8]([H:22])([H:23])[H:24])[O:5][P:9](=[O:10])([Cl:11])[Cl:12]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('26\tsigma\t14\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@H:22](C)[O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[C@@H:22]C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-O [H:10][C:11]1=CC=CN=C1.[H:20][CH:21](C)[C@H:22](C)[O:23]P(=O)(Cl)Cl>>[H:10][H:20].C[CH:21]=[C@@H:22]C.C1=CN=C[C+:11]=C1.[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10148

---

[H:25][C:13]1=[C:14]([C:15](=[N:1][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:10019][C:10006]([H:10020])([H:10021])[C:10003]([H:10002])([H:10018])[C@:10004]([H:10007])([C:10008]([H:10022])([H:10023])[H:10024])[O:10005][P:10009](=[O:10010])([Cl:10011])[Cl:10012].[H:19][C:6]([H:20])([H:21])[C:3]([H:2])([H:18])[C@:4]([H:7])([C:8]([H:22])([H:23])[H:24])[O:5][P:9](=[O:10])([Cl:11])[Cl:12]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10004\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@H:22](C)[O:23]P(=O)(Cl)Cl.CC[C@H](C)OP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H](C)OP(=O)(Cl)Cl.C[CH:21]=[C@@H:22]C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@H:22](C)[O:23]P(=O)(Cl)Cl.C[CH2:10][C@H:11](C)OP(=O)(Cl)Cl.C1=CC=NC=C1>>[H:20][CH2:10]C.C[CH:21]=[C@@H:22]C.C[C@@H+:11]OP(=O)(Cl)Cl.C1=CC=NC=C1.[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10150

---

[H:12][C:1]([H:13])([C:2]([H:14])([H:15])[C:4]([H:16])([H:17])[O:3][H:18])[C:5]([H:19])([H:20])[O:6][H:21].[O:10]=[P:11]([Cl:7])([Cl:8])[Cl:9]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '12\tsigma\t1\t2; 2\tsigma\t4\t2')
n_O > π^*_P=O C(CC[OH:10])CO.[O:21]=[P:20](Cl)(Cl)Cl>>C(CC[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)CO 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH2:23][OH:10])CO.O=P(Cl)(Cl)Cl>>[H:20][OH+:10][CH2-:23].[CH2:22]=[CH:21]CO.O=P(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10151

---

[H:28][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:32])[H:31])[H:30])[H:29].[H:23][C:6]([H:24])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13])[C:7]([H:25])([H:26])[O:8][H:27]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '21\tsigma\t5\t2; 4\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CC[O:21]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCO)[CH2:22][O@@H+:23]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:22]=[CH:21]CCO.[OH:23]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10154

---

[H:28][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:32])[H:31])[H:30])[H:29].[H:23][C:6]([H:24])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13])[C:7]([H:25])([H:26])[O:8][H:27]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '19\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CC[O:21]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21](CCCO)[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[CH-:21][O@@H+]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21
10154

---

[H:28][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:32])[H:31])[H:30])[H:29].[H:23][C:6]([H:24])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13])[C:7]([H:25])([H:26])[O:8][H:27]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '27\tsigma\t8\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CC[O:21]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21
n_N > σ^*_H-O [H:20][O:21]CCCC[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CC[O@@H+]P([O-])(Cl)(Cl)Cl)C[O-:21] 10=20;20,21=21
10154

---

[H:28][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:32])[H:31])[H:30])[H:29].[H:23][C:6]([H:24])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13])[C:7]([H:25])([H:26])[O:8][H:27]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '31\tsigma\t17\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CC[O:21]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=CC=CC=[N:10]1.C(CC[O@@H+]P([O-])(Cl)(Cl)Cl)CO>>[H:20][N+:10]1=CC=CC=[C-:21]1.C(CC[O@@H+]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21
10154

---

[H:28][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:32])[H:31])[H:30])[H:29].[H:23][C:6]([H:24])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13])[C:7]([H:25])([H:26])[O:8][H:27]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('30\tsigma\t16\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CC[O:21]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=NC=CC=C1.[H:20][O@+:21](CCCCO)P([O-])(Cl)(Cl)Cl>>[H:10][H:20].C1=C[C+:11]=NC=C1.C(CC[O:21]P([O-])(Cl)(Cl)Cl)CO 10,11=10,20;20,21=21
10154

---

[H:12][C:4]([H:13])([C:5]([H:14])([H:15])[C:6]([H:16])([H:17])[O:7][P:1]([O-:2])([Cl:8])([Cl:9])[Cl:3])[C:10]([H:18])([H:19])[O:11][H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t10\t2; 4\tsigma\t5\t2')
n_O > σ^*_P-Cl C(CCO[P:20]([O-:10])(Cl)(Cl)[Cl:21])CO>>C(CCO[P:20](=[O:10])(Cl)Cl)CO.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH2:23]COP([O-:10])(Cl)(Cl)Cl)O>>[H:20][O:10]P(OC[CH2-:23])(Cl)(Cl)Cl.[CH2:22]=[CH:21]O 10=20;20,21=21,22;22,23=23
10157

---

[H:12][C:4]([H:13])([C:5]([H:14])([H:15])[C:6]([H:16])([H:17])[O:7][P:1]([O-:2])([Cl:8])([Cl:9])[Cl:3])[C:10]([H:18])([H:19])[O:11][H:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t5\t2; 4\tsigma\t12\t2')
n_O > σ^*_P-Cl C(CCO[P:20]([O-:10])(Cl)(Cl)[Cl:21])CO>>C(CCO[P:20](=[O:10])(Cl)Cl)CO.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22](CO)[CH:21]([H:20])COP([O-:10])(Cl)(Cl)Cl>>[H-:23].[H:20][O:10]P(OC[CH:21]=[CH:22]CO)(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10157

---

[H:26][C:13]1=[C:14]([C:15](=[N:1][C:16](=[C:17]1[H:30])[H:29])[H:28])[H:27].[H:19][C:6]([H:20])([C:3]([H:2])([H:18])[C:4]([H:24])([H:25])[O:5][P:9](=[O:10])([Cl:11])[Cl:12])[C:7]([H:21])([H:22])[O:8][H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '3\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCO)[CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:22]=[CH:21]CCO.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C C1=CC=[N:10]C=C1.C([CH2:20][CH2:21]OP(=O)(Cl)Cl)CO>>[CH2-:21]OP(=O)(Cl)Cl.C1=CC=[N+:10](C=C1)[CH2:20]CCO 10=20;20,21=21
10160

---

[H:26][C:13]1=[C:14]([C:15](=[N:1][C:16](=[C:17]1[H:30])[H:29])[H:28])[H:27].[H:19][C:6]([H:20])([C:3]([H:2])([H:18])[C:4]([H:24])([H:25])[O:5][P:9](=[O:10])([Cl:11])[Cl:12])[C:7]([H:21])([H:22])[O:8][H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('14\tsigma\t15\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCO)[CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:22]=[CH:21]CCO.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCO)[CH2:22][O:23]P(=O)(Cl)Cl.C1=[CH:10][CH:11]=NC=C1>>[H:20][CH:10]=CC=CN=[CH+:11].[CH2:22]=[CH:21]CCO.[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10160

---

[H:26][C:13]1=[C:14]([C:15](=[N:1][C:16](=[C:17]1[H:30])[H:29])[H:28])[H:27].[H:19][C:6]([H:20])([C:3]([H:2])([H:18])[C:4]([H:24])([H:25])[O:5][P:9](=[O:10])([Cl:11])[Cl:12])[C:7]([H:21])([H:22])[O:8][H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('15\tsigma\t14\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCO)[CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:22]=[CH:21]CCO.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCO)[CH2:22][O:23]P(=O)(Cl)Cl.C1=[CH:11][CH:10]=NC=C1>>[H:20][CH:10]=NC=CC=[CH+:11].[CH2:22]=[CH:21]CCO.[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10160

---

[H:26][C:13]1=[C:14]([C:15](=[N:1][C:16](=[C:17]1[H:30])[H:29])[H:28])[H:27].[H:19][C:6]([H:20])([C:3]([H:2])([H:18])[C:4]([H:24])([H:25])[O:5][P:9](=[O:10])([Cl:11])[Cl:12])[C:7]([H:21])([H:22])[O:8][H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('15\tpi\t1\t2; 16\tsigma\t29\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCO)[CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:22]=[CH:21]CCO.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_C-H > π_C=N > σ^*_H-C > σ^*_C-O [H:13][C:12]1=CC=C[CH:10]=[N:11]1.[H:20][CH:21](CCO)[CH2:22][O:23]P(=O)(Cl)Cl>>[H+:13].[H:20][CH:10]1C=CC=[C:12]=[N:11]1.[CH2:22]=[CH:21]CCO.[O-:23]P(=O)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
10160

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:23][C:7](=[C:6]([H:22])[C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[P:8]([O-:9])([Cl:10])([Cl:11])[Cl:12])[H:24]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '5\tsigma\t20\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC=C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20](C[O@@H+]P([O-])(Cl)(Cl)Cl)C=C.C1=CC=[N:10]C=C1>>[H-:21].C=C[CH:20](C[O@@H+]P([O-])(Cl)(Cl)Cl)[N+:10]1=CC=CC=C1 10=20;20,21=21
10166

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:23][C:7](=[C:6]([H:22])[C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[P:8]([O-:9])([Cl:10])([Cl:11])[Cl:12])[H:24]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '25\tsigma\t13\t2; 14\tsigma\t15\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC=C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=[N:10]C=C1.C=CCC[O@@H+]P([O-])(Cl)(Cl)Cl>>[H:20][N+:10](=[CH-:23])C=C[C:21]#[CH:22].C=CCC[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10166

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:23][C:7](=[C:6]([H:22])[C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[P:8]([O-:9])([Cl:10])([Cl:11])[Cl:12])[H:24]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '27\tsigma\t15\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC=C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=[N:10]C=CC=C1.C=CCC[O@@H+]P([O-])(Cl)(Cl)Cl>>[H:20][N+:10]1=[C-:21]C=CC=C1.C=CCC[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10166

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:23][C:7](=[C:6]([H:22])[C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[P:8]([O-:9])([Cl:10])([Cl:11])[Cl:12])[H:24]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t5\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC=C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([CH2:10][CH2:11]C=C)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][CH2:10][O:21]P([O-])(Cl)(Cl)Cl.C=C[CH2+:11].C1=CC=NC=C1 10,11=10,20;20,21=21
10166

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:23][C:7](=[C:6]([H:22])[C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[P:8]([O-:9])([Cl:10])([Cl:11])[Cl:12])[H:24]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('16\tpi\t17\t2; 13\tsigma\t25\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC=C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][C:12]1=CC=N[CH:10]=[CH:11]1.[H:20][O@+:21](CCC=C)P([O-])(Cl)(Cl)Cl>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CC=N1.C=CCC[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
10166

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:10023][C:10007](=[C:10006]([H:10022])[C:10005]([H:10020])([H:10021])[C:10004]([H:10018])([H:10019])[O@@+:10001]([H:10002])[P:10008]([O-:10009])([Cl:10010])([Cl:10011])[Cl:10012])[H:10024].[H:23][C:7](=[C:6]([H:22])[C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[P:8]([O-:9])([Cl:10])([Cl:11])[Cl:12])[H:24]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10008\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC=C)P([O-])(Cl)(Cl)Cl.C=CCC[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=CCC[O@@H+]P([O-])(Cl)(Cl)Cl.C=CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_O-P > σ^*_H-O [H:20][O@+:21](CCC=C)P([O-])(Cl)(Cl)Cl.C=CCC[O@@H+:10][P:11]([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H][O@+:10]([H:20])CCC=C.C=CCC[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1.[O-][P+:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
10168

---

[H:11][C:4](=[C:5]([H:13])[C:6]([H:14])([H:15])[C:7]([H:16])([H:17])[O:8][P:1]([O-:2])([Cl:9])([Cl:10])[Cl:3])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t6\t2; 5\tpi\t4\t2')
n_O > σ^*_P-Cl C=CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C=CCCO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=C [H:20][CH:21](COP([O-:10])(Cl)(Cl)Cl)[CH:22]=[CH2:23]>>[H:20][O:10]P(OC[CH:21]=[CH:22][CH2-:23])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10169

---

[H:11][C:4](=[C:5]([H:13])[C:6]([H:14])([H:15])[C:7]([H:16])([H:17])[O:8][P:1]([O-:2])([Cl:9])([Cl:10])[Cl:3])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t7\t2; 8\tsigma\t1\t2')
n_O > σ^*_P-Cl C=CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C=CCCO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-P [H:20][CH:21](CC=C)[O:22][P:23]([O-:10])(Cl)(Cl)Cl>>[H:20][O:10][P-:23](Cl)(Cl)Cl.C=CC[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
10169

---

[H:10011][C:10004](=[C:10005]([H:10013])[C:10006]([H:10014])([H:10015])[C:10007]([H:10016])([H:10017])[O:10008][P:10001]([O-:10002])([Cl:10009])([Cl:10010])[Cl:10003])[H:10012].[H:11][C:4](=[C:5]([H:13])[C:6]([H:14])([H:15])[C:7]([H:16])([H:17])[O:8][P:1]([O-:2])([Cl:9])([Cl:10])[Cl:3])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_P-Cl C=CCCOP([O-])(Cl)(Cl)Cl.C=CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C=CCCO[P:20](=[O:10])(Cl)Cl.C=CCCOP([O-])(Cl)(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_O-P C=CCCO[P:21]([O-:20])(Cl)(Cl)Cl.C=CCCOP([O-:10])(Cl)(Cl)Cl>>C=CCCO[P-:21](Cl)(Cl)Cl.C=CCCOP([O:10][O-:20])(Cl)(Cl)Cl 10=20;20,21=21
10170

---

[H:23][C:12]1=[C:13]([C:14](=[N:1][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:21][C:11](=[C:10]([H:20])[C:3]([H:2])([H:17])[C:4]([H:18])([H:19])[O:5][P:6](=[O:7])([Cl:8])[Cl:9])[H:22]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '11\tpi\t10\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]([CH2:22][O:23]P(=O)(Cl)Cl)C=C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=C[CH:21]=[CH2:22].[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > π^*_C=C [CH2:20]=[CH:21]CCOP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>C1=CC=[N+:10](C=C1)[CH2:20][CH-:21]CCOP(=O)(Cl)Cl 10=20;20,21=21
10172

---

[H:23][C:12]1=[C:13]([C:14](=[N:1][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:21][C:11](=[C:10]([H:20])[C:3]([H:2])([H:17])[C:4]([H:18])([H:19])[O:5][P:6](=[O:7])([Cl:8])[Cl:9])[H:22]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '14\tsigma\t13\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]([CH2:22][O:23]P(=O)(Cl)Cl)C=C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=C[CH:21]=[CH2:22].[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C C=CCCOP(=O)(Cl)Cl.C1=[CH:21][CH:20]=[N:10]C=C1>>C=CCCOP(=O)(Cl)Cl.[CH-:21]=CC=C[N+:10]#[CH:20] 10=20;20,21=21
10172

---

[H:23][C:12]1=[C:13]([C:14](=[N:1][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:21][C:11](=[C:10]([H:20])[C:3]([H:2])([H:17])[C:4]([H:18])([H:19])[O:5][P:6](=[O:7])([Cl:8])[Cl:9])[H:22]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '26\tsigma\t15\t2; 16\tsigma\t12\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]([CH2:22][O:23]P(=O)(Cl)Cl)C=C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=C[CH:21]=[CH2:22].[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=CC=[N:10]1.C=CCCOP(=O)(Cl)Cl>>[H:20][N+:10](=CC=[CH-:23])[C:21]#[CH:22].C=CCCOP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10172

---

[H:23][C:12]1=[C:13]([C:14](=[N:1][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:21][C:11](=[C:10]([H:20])[C:3]([H:2])([H:17])[C:4]([H:18])([H:19])[O:5][P:6](=[O:7])([Cl:8])[Cl:9])[H:22]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('15\tpi\t16\t2; 12\tsigma\t23\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]([CH2:22][O:23]P(=O)(Cl)Cl)C=C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=C[CH:21]=[CH2:22].[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_C-H > π_C=C > σ^*_H-C > σ^*_C-O [H:13][C:12]1=CC=N[CH:10]=[CH:11]1.[H:20][CH:21]([CH2:22][O:23]P(=O)(Cl)Cl)C=C>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CC=N1.C=C[CH:21]=[CH2:22].[O-:23]P(=O)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
10172

---

[H:23][C:12]1=[C:13]([C:14](=[N:1][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:21][C:11](=[C:10]([H:20])[C:3]([H:2])([H:17])[C:4]([H:18])([H:19])[O:5][P:6](=[O:7])([Cl:8])[Cl:9])[H:22]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('14\tsigma\t13\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]([CH2:22][O:23]P(=O)(Cl)Cl)C=C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=C[CH:21]=[CH2:22].[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-O [H:20][CH:21]([CH2:22][O:23]P(=O)(Cl)Cl)C=C.C1=[CH:11][CH:10]=NC=C1>>[H:20][CH:10]=NC=CC=[CH+:11].C=C[CH:21]=[CH2:22].[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10172

---

[H:23][C:12]1=[C:13]([C:14](=[N:1][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:21][C:11](=[C:10]([H:20])[C:3]([H:2])([H:17])[C:4]([H:18])([H:19])[O:5][P:6](=[O:7])([Cl:8])[Cl:9])[H:22]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('13\tpi\t12\t2; 16\tsigma\t27\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]([CH2:22][O:23]P(=O)(Cl)Cl)C=C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=C[CH:21]=[CH2:22].[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_C-H > π_C=C > σ^*_H-C > σ^*_C-O [H:13][C:12]1=CN=C[CH:10]=[CH:11]1.[H:20][CH:21]([CH2:22][O:23]P(=O)(Cl)Cl)C=C>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CN=C1.C=C[CH:21]=[CH2:22].[O-:23]P(=O)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
10172

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:23][C:7](=[C:6]([H:22])[C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@+:1]([H:2])[P:8]([O-:9])([Cl:10])([Cl:11])[Cl:12])[H:24]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '14\tpi\t13\t2; 17\tsigma\t29\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC=C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > π^*_C=C > σ^*_C-H [H:23][C:22]1=C[N:10]=C[CH:20]=[CH:21]1.C=CCC[O@H+]P([O-])(Cl)(Cl)Cl>>[H-:23].C=CCC[O@H+]P([O-])(Cl)(Cl)Cl.[CH:21]1=[C:22]=C[N+:10]2=C[CH:20]21 10=20;20,21=21,22;22,23=23
10175

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:23][C:7](=[C:6]([H:22])[C:5]([H:20])([H:21])[C:4]([H:18])([H:19])[O@+:1]([H:2])[P:8]([O-:9])([Cl:10])([Cl:11])[Cl:12])[H:24]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('28\tsigma\t16\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC=C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CC=CC=N1.[H:20][O@@+:21](CCC=C)P([O-])(Cl)(Cl)Cl>>[H:10][H:20].C=CCC[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=N[C+:11]=C1 10,11=10,20;20,21=21
10175

---

[H:28][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:32])[H:31])[H:30])[H:29].[H:23][C:6]([H:24])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13])[C:7]([H:25])([H:26])[O:8][H:27]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '19\tsigma\t4\t2; 1\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CC[O:21]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21
n_N > σ^*_H-C > σ^*_O-H [H:20][CH:21](CCCO)[O@+:22]([H:23])P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H-:23].[H:20][N+:10]1=CC=CC=C1.C(C[CH:21]=[O+:22]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21,22;22,23=23
10178

---

[H:28][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:32])[H:31])[H:30])[H:29].[H:23][C:6]([H:24])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13])[C:7]([H:25])([H:26])[O:8][H:27]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '1\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CC[O:21]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21
n_N > σ^*_O-P C1=CC=[N:10]C=C1.C(CC[O@H+:20][P:21]([O-])(Cl)(Cl)Cl)CO>>C1=CC=[N+:10](C=C1)[O@H+:20]CCCCO.[O-][P-:21](Cl)(Cl)Cl 10=20;20,21=21
10178

---

[H:28][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:32])[H:31])[H:30])[H:29].[H:23][C:6]([H:24])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13])[C:7]([H:25])([H:26])[O:8][H:27]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '25\tsigma\t7\t2; 6\tsigma\t23\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CC[O:21]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][CH:22](CC[O@H+]P([O-])(Cl)(Cl)Cl)[CH:21]([H:20])O.C1=CC=[N:10]C=C1>>[H-:23].[H:20][N+:10]1=CC=CC=C1.C(C[O@H+]P([O-])(Cl)(Cl)Cl)[CH:22]=[CH:21]O 10=20;20,21=21,22;22,23=23
10178

---

[H:28][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:32])[H:31])[H:30])[H:29].[H:23][C:6]([H:24])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13])[C:7]([H:25])([H:26])[O:8][H:27]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '14\tsigma\t28\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CC[O:21]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=CC=[N:10]C=C1.C(CC[O@H+]P([O-])(Cl)(Cl)Cl)CO>>[H-:21].C1=C[N+:10]2=CC=[C:20]21.C(CC[O@H+]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21
10178

---

[H:28][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:32])[H:31])[H:30])[H:29].[H:23][C:6]([H:24])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13])[C:7]([H:25])([H:26])[O:8][H:27]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '17\tsigma\t31\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CC[O:21]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=CC=CC=[N:10]1.C(CC[O@H+]P([O-])(Cl)(Cl)Cl)CO>>[H-:21].C1=CC=[N+:10]=[C:20]=C1.C(CC[O@H+]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21
10178

---

[H:28][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:32])[H:31])[H:30])[H:29].[H:23][C:6]([H:24])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13])[C:7]([H:25])([H:26])[O:8][H:27]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '21\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CC[O:21]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21](CCO)C[O@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)[CH-:21]C[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10178

---

[H:28][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:32])[H:31])[H:30])[H:29].[H:23][C:6]([H:24])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13])[C:7]([H:25])([H:26])[O:8][H:27]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t7\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CC[O:21]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21](CC[CH2:10][CH2:11]O)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][CH2:10]CC[O:21]P([O-])(Cl)(Cl)Cl.[CH2+:11]O.C1=CC=NC=C1 10,11=10,20;20,21=21
10178

---

[H:28][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:32])[H:31])[H:30])[H:29].[H:23][C:6]([H:24])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13])[C:7]([H:25])([H:26])[O:8][H:27]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('8\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CC[O:21]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@@+:21](CCCC[OH:10])P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][OH+:10]CCCC[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10=20;20,21=21
10178

---

[H:28][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:32])[H:31])[H:30])[H:29].[H:23][C:6]([H:24])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13])[C:7]([H:25])([H:26])[O:8][H:27]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('19\tsigma\t4\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CC[O:21]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](CCCO)[O@+:21]([H:20])P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:10][H:20].C1=CC=NC=C1.C(C[CH+:11][O:21]P([O-])(Cl)(Cl)Cl)CO 10,11=10,20;20,21=21
10178

---

[H:28][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:32])[H:31])[H:30])[H:29].[H:23][C:6]([H:24])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13])[C:7]([H:25])([H:26])[O:8][H:27]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('32\tsigma\t18\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CC[O:21]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CN=CC=C1.[H:20][O@@+:21](CCCCO)P([O-])(Cl)(Cl)Cl>>[H:10][H:20].C1=C[C+:11]=CN=C1.C(CC[O:21]P([O-])(Cl)(Cl)Cl)CO 10,11=10,20;20,21=21
10178

---

[H:28][C:14]1=[C:15]([C:16](=[N:3][C:17](=[C:18]1[H:32])[H:31])[H:30])[H:29].[H:10023][C:10006]([H:10024])([C:10005]([H:10021])([H:10022])[C:10004]([H:10019])([H:10020])[O@+:10001]([H:10002])[P:10009]([O-:10010])([Cl:10011])([Cl:10012])[Cl:10013])[C:10007]([H:10025])([H:10026])[O:10008][H:10027].[H:23][C:6]([H:24])([C:5]([H:21])([H:22])[C:4]([H:19])([H:20])[O@+:1]([H:2])[P:9]([O-:10])([Cl:11])([Cl:12])[Cl:13])[C:7]([H:25])([H:26])[O:8][H:27]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1.C(CC[O@H+]P([O-])(Cl)(Cl)Cl)CO>>[H:20][N+:10]1=CC=CC=C1.C(CC[O@H+]P([O-])(Cl)(Cl)Cl)CO.C(CC[O:21]P([O-])(Cl)(Cl)Cl)CO 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][O@@+:10](CCCCO)P([O-])(Cl)(Cl)Cl.[H:20][O@@+:21](CCCCO)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H+:11].[H:20][O@@+:10](CCCCO)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1.C(CC[O:21]P([O-])(Cl)(Cl)Cl)CO 10,11=10,20;20,21=21
10180

---

[H:9][C:1]([H:12])([C:2]([H:13])([H:14])[O:4][H:15])[C:5]([H:16])([H:17])[O:3][H:18].[O:10]=[P:11]([Cl:6])([Cl:7])[Cl:8]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '11\tsigma\t6\t2')
n_O > π^*_P=O C(CO)C[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>C(CO)C[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_P-Cl C(CO)C[OH:10].O=[P:20]([Cl:21])(Cl)Cl>>C(CO)C[OH+:10][P:20](=O)(Cl)Cl.[Cl-:21] 10=20;20,21=21
10181

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:20][C:5]([H:21])([C:6]([H:22])([H:23])[O:7][H:24])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[P:8]([O-:9])([Cl:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '9\tsigma\t8\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_O-P C1=CC=[N:10]C=C1.C(CO)C[O@@H+][P:21]([O-:20])(Cl)(Cl)Cl>>C1=CC=[N+:10](C=C1)[O-:20].C(CO)C[O@@H+][P-:21](Cl)(Cl)Cl 10=20;20,21=21
10184

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:20][C:5]([H:21])([C:6]([H:22])([H:23])[O:7][H:24])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[P:8]([O-:9])([Cl:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('17\tpi\t16\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@+:21](CCCO)P([O-])(Cl)(Cl)Cl.C1=CC=N[CH:11]=[CH:10]1>>[H:20][CH:10]1C=CC=N[CH+:11]1.C(CO)C[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10184

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:20][C:5]([H:21])([C:6]([H:22])([H:23])[O:7][H:24])[C:4]([H:18])([H:19])[O@@+:1]([H:2])[P:8]([O-:9])([Cl:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('22\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](CC[O@@+:21]([H:20])P([O-])(Cl)(Cl)Cl)O.C1=CC=NC=C1>>[H:10][H:20].C1=CC=NC=C1.C(C[O:21]P([O-])(Cl)(Cl)Cl)[CH+:11]O 10,11=10,20;20,21=21
10184

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[O:6][H:15])[C:7]([H:16])([H:17])[O:8][P:1]([O-:2])([Cl:9])([Cl:10])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t11\t2')
n_O > σ^*_P-Cl C(CO)CO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C(CO)CO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CO)COP([O-:10])(Cl)(Cl)Cl>>[H-:21].C1[CH:20]([O:10]P(O1)(Cl)(Cl)Cl)CO 10=20;20,21=21
10187

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[O:6][H:15])[C:7]([H:16])([H:17])[O:8][P:1]([O-:2])([Cl:9])([Cl:10])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('5\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl C(CO)CO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C(CO)CO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
σ_C-O > σ^*_P-Cl C([CH2:10][OH:11])CO[P:20]([O-])(Cl)(Cl)[Cl:21]>>C1CO[P:20]([CH2:10]1)([O-])(Cl)Cl.[OH+:11].[Cl-:21] 10,11=10,20;20,21=21
10187

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[O:6][H:15])[C:7]([H:16])([H:17])[O:8][P:1]([O-:2])([Cl:9])([Cl:10])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl C(CO)CO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C(CO)CO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_P-Cl [CH2:11](CO)[CH2:10]O[P:20]([O-])(Cl)(Cl)[Cl:21]>>[CH2+:11]CO.[CH2:10]1O[P:20]1([O-])(Cl)Cl.[Cl-:21] 10,11=10,20;20,21=21
10187

---

[H:11][C:4]([H:12])([C:5]([H:13])([H:14])[O:6][H:15])[C:7]([H:16])([H:17])[O:8][P:1]([O-:2])([Cl:9])([Cl:10])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl C(CO)CO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C(CO)CO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_P-Cl [H:10][CH:11](CO)CO[P:20]([O-])(Cl)(Cl)[Cl:21]>>[H:10][P:20]([O-])(OC[CH+:11]CO)(Cl)Cl.[Cl-:21] 10,11=10,20;20,21=21
10187

---

[H:23][C:12]1=[C:13]([C:14](=[N:1][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:2][C:3]([H:17])([C:6]([H:18])([H:19])[O:7][H:20])[C:4]([H:21])([H:22])[O:5][P:8](=[O:9])([Cl:10])[Cl:11]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '21\tsigma\t4\t2; 3\tsigma\t6\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CO)[CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:22]=[CH:21]CO.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2:22][CH2:23]O)OP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2-:23]O.[CH2:22]=[CH:21]OP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10190

---

[H:23][C:12]1=[C:13]([C:14](=[N:1][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:2][C:3]([H:17])([C:6]([H:18])([H:19])[O:7][H:20])[C:4]([H:21])([H:22])[O:5][P:8](=[O:9])([Cl:10])[Cl:11]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CO)[CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:22]=[CH:21]CO.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-O C1=CC=[N:10]C=C1.C([CH2:20][OH:21])COP(=O)(Cl)Cl>>C1=CC=[N+:10](C=C1)[CH2:20]CCOP(=O)(Cl)Cl.[OH-:21] 10=20;20,21=21
10190

---

[H:23][C:12]1=[C:13]([C:14](=[N:1][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:2][C:3]([H:17])([C:6]([H:18])([H:19])[O:7][H:20])[C:4]([H:21])([H:22])[O:5][P:8](=[O:9])([Cl:10])[Cl:11]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 6\tsigma\t7\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CO)[CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:22]=[CH:21]CO.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]([CH2:22][OH:23])COP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:22]=[CH:21]COP(=O)(Cl)Cl.[OH-:23] 10=20;20,21=21,22;22,23=23
10190

---

[H:23][C:12]1=[C:13]([C:14](=[N:1][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:2][C:3]([H:17])([C:6]([H:18])([H:19])[O:7][H:20])[C:4]([H:21])([H:22])[O:5][P:8](=[O:9])([Cl:10])[Cl:11]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('9\tpi\t8\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CO)[CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:22]=[CH:21]CO.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
π_O=P > σ^*_H-C > σ^*_C-O [H:20][CH:21](CO)[CH2:22][O:23][P:11](=[O:10])(Cl)Cl.C1=CC=NC=C1>>[H:20][O:10][P+:11]([O-:23])(Cl)Cl.[CH2:22]=[CH:21]CO.C1=CC=NC=C1 10,11=10,20;20,21=21,22;22,23=23
10190

---

[H:23][C:12]1=[C:13]([C:14](=[N:1][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:2][C:3]([H:17])([C:6]([H:18])([H:19])[O:7][H:20])[C:4]([H:21])([H:22])[O:5][P:8](=[O:9])([Cl:10])[Cl:11]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10\tsp3\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CO)[CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:22]=[CH:21]CO.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_Cl > σ^*_H-C > σ^*_C-O [H:20][CH:21](CO)[CH2:22][O:23]P(=O)([Cl:10])Cl.C1=CC=NC=C1>>[H:20][Cl+:10]P(=O)([O-:23])Cl.[CH2:22]=[CH:21]CO.C1=CC=NC=C1 10=20;20,21=21,22;22,23=23
10190

---

[H:23][C:12]1=[C:13]([C:14](=[N:1][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:2][C:3]([H:17])([C:6]([H:18])([H:19])[O:7][H:20])[C:4]([H:21])([H:22])[O:5][P:8](=[O:9])([Cl:10])[Cl:11]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('24\tsigma\t13\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CO)[CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:22]=[CH:21]CO.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-O [H:10][C:11]1=CC=CN=C1.[H:20][CH:21](CO)[CH2:22][O:23]P(=O)(Cl)Cl>>[H:10][H:20].[CH2:22]=[CH:21]CO.C1=CN=C[C+:11]=C1.[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10190

---

[H:23][C:12]1=[C:13]([C:14](=[N:1][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:2][C:3]([H:17])([C:6]([H:18])([H:19])[O:7][H:20])[C:4]([H:21])([H:22])[O:5][P:8](=[O:9])([Cl:10])[Cl:11]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('27\tsigma\t16\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CO)[CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:22]=[CH:21]CO.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-O [H:10][C:11]1=CN=CC=C1.[H:20][CH:21](CO)[CH2:22][O:23]P(=O)(Cl)Cl>>[H:10][H:20].[CH2:22]=[CH:21]CO.C1=C[C+:11]=CN=C1.[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10190

---

[H:10023][C:10012]1=[C:10013]([C:10014](=[N:10001][C:10015](=[C:10016]1[H:10027])[H:10026])[H:10025])[H:10024].[H:23][C:12]1=[C:13]([C:14](=[N:1][C:15](=[C:16]1[H:27])[H:26])[H:25])[H:24].[H:2][C:3]([H:17])([C:6]([H:18])([H:19])[O:7][H:20])[C:4]([H:21])([H:22])[O:5][P:8](=[O:9])([Cl:10])[Cl:11]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '10001\tpi\t10014\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CO)[CH2:22][O:23]P(=O)(Cl)Cl.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:22]=[CH:21]CO.C1=CC=NC=C1.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > π^*_N=C C1=C[CH:21]=[N:20]C=C1.C1=CC=[N:10]C=C1.C(CO)COP(=O)(Cl)Cl>>[CH-:21]1C=CC=C[N:20]1[N+:10]2=CC=CC=C2.C(CO)COP(=O)(Cl)Cl 10=20;20,21=21
10191

---

[H:8][C:1](=[C:2]([H:12])[C:4]([H:13])([H:14])[O:3][H:15])[H:9].[O:10]=[P:11]([Cl:5])([Cl:6])[Cl:7]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '1\tsigma\t8\t2')
n_O > π^*_P=O C=CC[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>C=CC[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]=CC[OH:10].O=P(Cl)(Cl)Cl>>[H-:21].C1C=[CH:20][OH+:10]1.O=P(Cl)(Cl)Cl 10=20;20,21=21
10193

---

[H:22][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:26])[H:25])[H:24])[H:23].[H:20][C:6](=[C:5]([H:19])[C:4]([H:17])([H:18])[O@@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11])[H:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '25\tsigma\t15\t2; 16\tsigma\t12\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC=C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=CC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=CC=[N:10]1.C=CC[O@@H+]P([O-])(Cl)(Cl)Cl>>[H:20][N+:10](=CC=[CH-:23])[C:21]#[CH:22].C=CC[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10196

---

[H:22][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:26])[H:25])[H:24])[H:23].[H:20][C:6](=[C:5]([H:19])[C:4]([H:17])([H:18])[O@@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11])[H:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '23\tsigma\t13\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC=C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=CC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=CC=C[N:10]=C1.C=CC[O@@H+]P([O-])(Cl)(Cl)Cl>>[H:20][N+:10]1=C[C-:21]=CC=C1.C=CC[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10196

---

[H:22][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:26])[H:25])[H:24])[H:23].[H:20][C:6](=[C:5]([H:19])[C:4]([H:17])([H:18])[O@@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11])[H:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('6\tpi\t5\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC=C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=CC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@+:21](C[CH:11]=[CH2:10])P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][CH2:10][CH+:11]C[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10196

---

[H:10][C:4](=[C:5]([H:12])[C:6]([H:13])([H:14])[O:7][P:1]([O-:2])([Cl:8])([Cl:9])[Cl:3])[H:11]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t10\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl C=CCO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C=CCO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_P-Cl [H:11][CH:10]=CCO[P:20]([O-])(Cl)(Cl)[Cl:21]>>[H+:11].C1C=[CH:10][P:20](O1)([O-])(Cl)Cl.[Cl-:21] 10,11=10,20;20,21=21
10199

---

[H:10][C:2](=[C:3]([H:12])[C:4]([H:13])([H:14])[O:5][P:6](=[O:7])([Cl:8])[Cl:9])[H:11].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '10\tsigma\t2\t2')
n_Cl > σ^*_C-O C=C[CH2:20][O:21]P(=O)(Cl)Cl.[Cl-:10]>>C=C[CH2:20][Cl:10].[O-:21]P(=O)(Cl)Cl 10=20;20,21=21
n_Cl > σ^*_H-C [H:20][CH:21]=CCOP(=O)(Cl)Cl.[Cl-:10]>>[H:20][Cl:10].[CH-:21]=CCOP(=O)(Cl)Cl 10=20;20,21=21
10202

---

[H:10010][C:10002](=[C:10003]([H:10012])[C:10004]([H:10013])([H:10014])[O:10005][P:10006](=[O:10007])([Cl:10008])[Cl:10009])[H:10011].[H:10][C:2](=[C:3]([H:12])[C:4]([H:13])([H:14])[O:5][P:6](=[O:7])([Cl:8])[Cl:9])[H:11].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10004\tsigma\t10005\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O C=CCOP(=O)(Cl)Cl.C=C[CH2:20][O:21]P(=O)(Cl)Cl.[Cl-:10]>>C=CCOP(=O)(Cl)Cl.C=C[CH2:20][Cl:10].[O-:21]P(=O)(Cl)Cl 10=20;20,21=21
σ_C-O > σ^*_C-O C=C[CH2:10][O:11]P(=O)(Cl)Cl.C=C[CH2:20][O:21]P(=O)(Cl)Cl.[Cl-]>>C=C[CH2:10][CH2:20]C=C.[O-:21]P(=O)(Cl)Cl.O=P([O+:11])(Cl)Cl.[Cl-] 10,11=10,20;20,21=21
10203

---

[H:22][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:26])[H:25])[H:24])[H:23].[H:20][C:6](=[C:5]([H:19])[C:4]([H:17])([H:18])[O@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11])[H:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '6\tpi\t5\t2; 4\tsigma\t17\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC=C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=CC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > π^*_C=C > σ^*_C-H [H:23][CH:22]([CH:21]=[CH2:20])[O@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H-:23].C1=CC=[N+:10](C=C1)[CH2:20][CH:21]=[CH:22][O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10204

---

[H:22][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:26])[H:25])[H:24])[H:23].[H:20][C:6](=[C:5]([H:19])[C:4]([H:17])([H:18])[O@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11])[H:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '26\tsigma\t16\t2; 12\tsigma\t22\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC=C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=CC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:23][C:22]1=CC=[N:10]C=[C:21]1[H:20].C=CC[O@H+]P([O-])(Cl)(Cl)Cl>>[H-:23].[H:20][N+:10]1=CC=[C:22]=[C:21]=C1.C=CC[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10204

---

[H:22][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:26])[H:25])[H:24])[H:23].[H:20][C:6](=[C:5]([H:19])[C:4]([H:17])([H:18])[O@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11])[H:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tpi\t14\t2; 13\tsigma\t23\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC=C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=CC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-H > π_N=C > σ^*_H-O [H:13][C:12]1=CC=C[N:10]=[CH:11]1.[H:20][O@@+:21](CC=C)P([O-])(Cl)(Cl)Cl>>[H+:13].[H:20][N:10]1C=CC=[C:12]=[CH:11]1.C=CC[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
10204

---

[H:22][C:12]1=[C:13]([C:14](=[N:3][C:15](=[C:16]1[H:26])[H:25])[H:24])[H:23].[H:20][C:6](=[C:5]([H:19])[C:4]([H:17])([H:18])[O@+:1]([H:2])[P:7]([O-:8])([Cl:9])([Cl:10])[Cl:11])[H:21]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('25\tsigma\t15\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC=C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C=CC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CC=CC=N1.[H:20][O@@+:21](CC=C)P([O-])(Cl)(Cl)Cl>>[H:10][H:20].C=CC[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=N[C+:11]=C1 10,11=10,20;20,21=21
10204

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:20][C:5]([H:21])([C:6]([H:22])([H:23])[O:7][H:24])[C:4]([H:18])([H:19])[O@+:1]([H:2])[P:8]([O-:9])([Cl:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '20\tsigma\t5\t2; 6\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]([CH2:22][OH:23])C[O@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:22]=[CH:21]C[O@H+]P([O-])(Cl)(Cl)Cl.[OH-:23] 10=20;20,21=21,22;22,23=23
10207

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:20][C:5]([H:21])([C:6]([H:22])([H:23])[O:7][H:24])[C:4]([H:18])([H:19])[O@+:1]([H:2])[P:8]([O-:9])([Cl:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]([CH2:11][CH2:10]CO)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][CH2:10]CO.[CH2+:11][O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10207

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:20][C:5]([H:21])([C:6]([H:22])([H:23])[O:7][H:24])[C:4]([H:18])([H:19])[O@+:1]([H:2])[P:8]([O-:9])([Cl:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('16\tpi\t17\t2; 13\tpi\t14\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_C=C > π_C=C > σ^*_H-O [H:20][O@@+:21](CCCO)P([O-])(Cl)(Cl)Cl.[CH:12]1=[CH:13]C=N[CH:10]=[CH:11]1>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13]C=N1.C(CO)C[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
10207

---

[H:25][C:13]1=[C:14]([C:15](=[N:3][C:16](=[C:17]1[H:29])[H:28])[H:27])[H:26].[H:20][C:5]([H:21])([C:6]([H:22])([H:23])[O:7][H:24])[C:4]([H:18])([H:19])[O@+:1]([H:2])[P:8]([O-:9])([Cl:10])([Cl:11])[Cl:12]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('14\tpi\t13\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCCO)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(CO)C[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@@+:21](CCCO)P([O-])(Cl)(Cl)Cl.[CH:11]1=[CH:10]C=NC=C1>>[H:20][CH:10]1C=NC=C[CH+:11]1.C(CO)C[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10207

---

[H:18][C:2]1([C:1]([C:9]([C@:7]([C@:5]([C:4]1([H:20])[H:21])([H:6])[O:3][H:25])([H:8])[O:12][H:24])([H:22])[H:23])([H:16])[H:17])[H:19].[O:10]=[P:11]([Cl:13])([Cl:14])[Cl:15]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '22\tsigma\t9\t2; 1\tsigma\t16\t2')
n_O > π^*_P=O C1CC[C@@H]([C@@H](C1)[OH:10])O.[O:21]=[P:20](Cl)(Cl)Cl>>C1CC[C@H]([C@H](C1)O)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C@H]([C@H]([CH:21]1[H:20])O)[OH:10].O=P(Cl)(Cl)Cl>>[H-:23].[H:20][OH+:10][C@@H]1CC[CH:22]=[CH:21][C@@H]1O.O=P(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10210

---

[H:18][C:2]1([C:1]([C:9]([C@:7]([C@:5]([C:4]1([H:20])[H:21])([H:6])[O:3][H:25])([H:8])[O:12][H:24])([H:22])[H:23])([H:16])[H:17])[H:19].[O:10]=[P:11]([Cl:13])([Cl:14])[Cl:15]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '18\tsigma\t2\t2; 4\tsigma\t5\t2')
n_O > π^*_P=O C1CC[C@@H]([C@@H](C1)[OH:10])O.[O:21]=[P:20](Cl)(Cl)Cl>>C1CC[C@H]([C@H](C1)O)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@@H]([C@@H:23]([CH2:22]1)[OH:10])O.O=P(Cl)(Cl)Cl>>[H:20][OH+:10][C@@H-:23][C@H](CC[CH:21]=[CH2:22])O.O=P(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10210

---

[H:18][C:2]1([C:1]([C:9]([C@:7]([C@:5]([C:4]1([H:20])[H:21])([H:6])[O:3][H:25])([H:8])[O:12][H:24])([H:22])[H:23])([H:16])[H:17])[H:19].[O:10]=[P:11]([Cl:13])([Cl:14])[Cl:15]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '18\tsigma\t2\t2')
n_O > π^*_P=O C1CC[C@@H]([C@@H](C1)[OH:10])O.[O:21]=[P:20](Cl)(Cl)Cl>>C1CC[C@H]([C@H](C1)O)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC[C@@H]([C@@H](C1)[OH:10])O.O=P(Cl)(Cl)Cl>>[H:20][OH+:10][C@@H]1C[CH-:21]CC[C@@H]1O.O=P(Cl)(Cl)Cl 10=20;20,21=21
10210

---

[H:18][C:2]1([C:1]([C:9]([C@:7]([C@:5]([C:4]1([H:20])[H:21])([H:6])[O:3][H:25])([H:8])[O:12][H:24])([H:22])[H:23])([H:16])[H:17])[H:19].[O:10]=[P:11]([Cl:13])([Cl:14])[Cl:15]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '24\tsigma\t12\t2')
n_O > π^*_P=O C1CC[C@@H]([C@@H](C1)[OH:10])O.[O:21]=[P:20](Cl)(Cl)Cl>>C1CC[C@H]([C@H](C1)O)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21][C@H]1CCCC[C@H]1[OH:10].O=P(Cl)(Cl)Cl>>[H:20][OH+:10][C@@H]1CCCC[C@@H]1[O-:21].O=P(Cl)(Cl)Cl 10=20;20,21=21
10210

---

[H:18][C:2]1([C:1]([C:9]([C@:7]([C@:5]([C:4]1([H:20])[H:21])([H:6])[O:3][H:25])([H:8])[O:12][H:24])([H:22])[H:23])([H:16])[H:17])[H:19].[O:10]=[P:11]([Cl:13])([Cl:14])[Cl:15]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('5\tsigma\t6\t2', '11\tpi\t10\t2')
n_O > π^*_P=O C1CC[C@@H]([C@@H](C1)[OH:10])O.[O:21]=[P:20](Cl)(Cl)Cl>>C1CC[C@H]([C@H](C1)O)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-H > π^*_P=O [H:11][C@:10]1(CCCC[C@@H]1O)O.[O:21]=[P:20](Cl)(Cl)Cl>>[H+:11].C1CC[C@:10]([C@H](C1)O)(O)[P:20]([O-:21])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10210

---

[H:18][C:2]1([C:1]([C:9]([C@:7]([C@:5]([C:4]1([H:20])[H:21])([H:6])[O:3][H:25])([H:8])[O:12][H:24])([H:22])[H:23])([H:16])[H:17])[H:19].[O:10010]=[P:10011]([Cl:10013])([Cl:10014])[Cl:10015].[O:10]=[P:11]([Cl:13])([Cl:14])[Cl:15]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('10011\tsigma\t10013\t2', '11\tpi\t10\t2')
n_O > π^*_P=O C1CC[C@@H]([C@@H](C1)[OH:10])O.O=P(Cl)(Cl)Cl.[O:21]=[P:20](Cl)(Cl)Cl>>C1CC[C@H]([C@H](C1)O)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl.O=P(Cl)(Cl)Cl 10=20;20,21=21
σ_P-Cl > π^*_P=O C1CC[C@@H]([C@@H](C1)O)O.O=[P:10]([Cl:11])(Cl)Cl.[O:21]=[P:20](Cl)(Cl)Cl>>C1CC[C@@H]([C@@H](C1)O)O.[O-:21][P:20]([P:10](=O)(Cl)Cl)(Cl)(Cl)Cl.[Cl+:11] 10,11=10,20;20,21=21
10212

---

[H:18][C:2]1([C:1]([C:9]([C@:7]([C@:5]([C:4]1([H:20])[H:21])([H:6])[O:3][H:25])([H:8])[O:12][H:24])([H:22])[H:23])([H:16])[H:17])[H:19].[O:10]=[P:11]([Cl:13])([Cl:14])[Cl:15]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '13\tsigma\t11\t2')
n_O > π^*_P=O C1CC[C@@H]([C@@H](C1)[OH:10])O.[O:21]=[P:20](Cl)(Cl)Cl>>C1CC[C@H]([C@H](C1)O)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_Cl-P C1CC[C@@H]([C@@H](C1)[OH:10])O.O=[P:21]([Cl:20])(Cl)Cl>>C1CC[C@H]([C@H](C1)O)[OH+:10][Cl:20].O=[P-:21](Cl)Cl 10=20;20,21=21
10214

---

[H:18][C:2]1([C:1]([C:9]([C@:7]([C@:5]([C:4]1([H:20])[H:21])([H:6])[O:3][H:25])([H:8])[O:12][H:24])([H:22])[H:23])([H:16])[H:17])[H:19].[O:10]=[P:11]([Cl:13])([Cl:14])[Cl:15]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '20\tsigma\t4\t2')
n_O > π^*_P=O C1CC[C@@H]([C@@H](C1)[OH:10])O.[O:21]=[P:20](Cl)(Cl)Cl>>C1CC[C@H]([C@H](C1)O)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCC[C@@H]([C@@H]1[OH:10])O.O=P(Cl)(Cl)Cl>>[H:20][OH+:10][C@@H]1[CH-:21]CCC[C@@H]1O.O=P(Cl)(Cl)Cl 10=20;20,21=21
10214

---

[H:10018][C:10002]1([C:10001]([C:10009]([C@:10007]([C@:10005]([C:10004]1([H:10020])[H:10021])([H:10006])[O:10003][H:10025])([H:10008])[O:10012][H:10024])([H:10022])[H:10023])([H:10016])[H:10017])[H:10019].[H:18][C:2]1([C:1]([C:9]([C@:7]([C@:5]([C:4]1([H:20])[H:21])([H:6])[O:3][H:25])([H:8])[O:12][H:24])([H:22])[H:23])([H:16])[H:17])[H:19].[O:10]=[P:11]([Cl:13])([Cl:14])[Cl:15]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '10003\tsigma\t10005\t2')
n_O > π^*_P=O C1CC[C@@H]([C@@H](C1)O)O.C1CC[C@@H]([C@@H](C1)[OH:10])O.[O:21]=[P:20](Cl)(Cl)Cl>>C1CC[C@@H]([C@@H](C1)O)O.C1CC[C@H]([C@H](C1)O)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_O-C C1CC[C@@H]([C@@H:21](C1)[OH:20])O.C1CC[C@@H]([C@@H](C1)[OH:10])O.O=P(Cl)(Cl)Cl>>C1CC[C@@H]([C@H-:21]C1)O.C1CC[C@H]([C@H](C1)O)[OH+:10][OH:20].O=P(Cl)(Cl)Cl 10=20;20,21=21
10215

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '11\tsigma\t10\t2; 4\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CCCC[C@H:22]1[O@@H+:23]P([O-])(Cl)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@:21](=[C@H:22]C1)O.[OH:23]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10218

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '11\tsigma\t10\t2; 4\tsigma\t6\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(CCC[CH2:23][C@H:22]1[O@@H+]P([O-])(Cl)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2-:23]CCC[C@@:21](=[C@@H:22][O@@H+]P([O-])(Cl)(Cl)Cl)O 10=20;20,21=21,22;22,23=23
10218

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '6\tsigma\t23\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20]1CCC[C@@H]([C@@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H-:21].C1C[CH:20]([C@H]([C@H](C1)O)[O@@H+]P([O-])(Cl)(Cl)Cl)[N+:10]2=CC=CC=C2 10=20;20,21=21
10218

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '9\tsigma\t10\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C C1CC[C@H]([C@H:21]([CH2:20]1)O)[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>C1=CC=[N+:10](C=C1)[CH2:20]CCC[C@H]([C@@H-:21]O)[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10218

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '27\tsigma\t8\t2; 9\tsigma\t10\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@H]([C@H:23]([CH2:22]1)O)[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:22]=[CH:21]CC[C@H]([C@@H-:23]O)[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10218

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '11\tsigma\t10\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][C@@:21]1(CCCC[C@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@-:21]([C@@H](C1)[O@@H+]P([O-])(Cl)(Cl)Cl)O 10=20;20,21=21
10218

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '12\tsigma\t31\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_O-H [H:21][O:20][C@H]1CCCC[C@H]1[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H-:21].C1CC[C@@H]([C@@H](C1)[O@@H+]P([O-])(Cl)(Cl)Cl)[O:20][N+:10]2=CC=CC=C2 10=20;20,21=21
10218

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '19\tpi\t18\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > π^*_C=C C1CC[C@H]([C@H](C1)O)[O@@H+]P([O-])(Cl)(Cl)Cl.[CH:21]1=[CH:20]C=[N:10]C=C1>>C1CC[C@H]([C@H](C1)O)[O@@H+]P([O-])(Cl)(Cl)Cl.[CH-:21]1C=C[N+:10]2=C[CH:20]21 10=20;20,21=21
10218

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t8\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([C@@H]1CC[CH2:11][CH2:10][C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][CH2:10][C@@H]([C@@H](CC[CH2+:11])[O:21]P([O-])(Cl)(Cl)Cl)O.C1=CC=NC=C1 10,11=10,20;20,21=21
10218

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t10\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC[CH2:10][C@@H:11]1O)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][CH2:10]CCC[C@H]([C@@H+:11]O)[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10218

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t4\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([C@@H:11]1CCCC[C@@H:10]1O)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H][C@:10]([H:20])(CCCC[C@@H+:11][O:21]P([O-])(Cl)(Cl)Cl)O.C1=CC=NC=C1 10,11=10,20;20,21=21
10218

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t10\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@@:11]1(CCCC[C@H]1[O@@+:21]([H:20])P([O-])(Cl)(Cl)Cl)O.C1=CC=NC=C1>>[H:10][H:20].C1CC[C@@+:11]([C@@H](C1)[O:21]P([O-])(Cl)(Cl)Cl)O.C1=CC=NC=C1 10,11=10,20;20,21=21
10218

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('21\tsigma\t3\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:11][CH:10]=C1>>[H:20][CH:10]=CC=CC=[N+:11].C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10218

---

[H:16][C:4]1([C:5]([C:6]([C@@:7]([C@@:9]([C:11]1([H:22])[H:23])([H:10])[O:12][H:24])([H:8])[O:13][P:1]([O-:2])([Cl:14])([Cl:15])[Cl:3])([H:20])[H:21])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t11\t2; 4\tsigma\t5\t2')
n_O > σ^*_P-Cl C1CC[C@H]([C@H](C1)O)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C1CC[C@H]([C@H](C1)O)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[C@H]([C@H]1O)OP([O-:10])(Cl)(Cl)Cl>>[H:20][O:10]P(O[C@H](C[CH2-:23])[C@H]([CH:21]=[CH2:22])O)(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10221

---

[H:16][C:4]1([C:5]([C:6]([C@@:7]([C@@:9]([C:11]1([H:22])[H:23])([H:10])[O:12][H:24])([H:8])[O:13][P:1]([O-:2])([Cl:14])([Cl:15])[Cl:3])([H:20])[H:21])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t11\t2; 4\tsigma\t16\t2')
n_O > σ^*_P-Cl C1CC[C@H]([C@H](C1)O)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C1CC[C@H]([C@H](C1)O)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C@H]([C@H]([CH:21]1[H:20])O)OP([O-:10])(Cl)(Cl)Cl>>[H-:23].[H:20][O:10]P(O[C@@H]1CC[CH:22]=[CH:21][C@@H]1O)(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10221

---

[H:16][C:4]1([C:5]([C:6]([C@@:7]([C@@:9]([C:11]1([H:22])[H:23])([H:10])[O:12][H:24])([H:8])[O:13][P:1]([O-:2])([Cl:14])([Cl:15])[Cl:3])([H:20])[H:21])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t7\t2; 9\tsigma\t11\t2')
n_O > σ^*_P-Cl C1CC[C@H]([C@H](C1)O)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C1CC[C@H]([C@H](C1)O)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(CCC[CH2:23][C@@H:22]1O)OP([O-:10])(Cl)(Cl)Cl>>[H:20][O:10]P(O[C@@:21](=[C@@H:22]O)CCC[CH2-:23])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10221

---

[H:16][C:4]1([C:5]([C:6]([C@@:7]([C@@:9]([C:11]1([H:22])[H:23])([H:10])[O:12][H:24])([H:8])[O:13][P:1]([O-:2])([Cl:14])([Cl:15])[Cl:3])([H:20])[H:21])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl C1CC[C@H]([C@H](C1)O)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C1CC[C@H]([C@H](C1)O)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_P-Cl [CH2:11]1CC[C@H]([C@H]([CH2:10]1)O)O[P:20]([O-])(Cl)(Cl)[Cl:21]>>[CH2+:11]CC[C@@H]1[C@H]([CH2:10][P:20](O1)([O-])(Cl)Cl)O.[Cl-:21] 10,11=10,20;20,21=21
10221

---

[H:10016][C:10004]1([C:10005]([C:10006]([C@@:10007]([C@@:10009]([C:10011]1([H:10022])[H:10023])([H:10010])[O:10012][H:10024])([H:10008])[O:10013][P:10001]([O-:10002])([Cl:10014])([Cl:10015])[Cl:10003])([H:10020])[H:10021])([H:10018])[H:10019])[H:10017].[H:16][C:4]1([C:5]([C:6]([C@@:7]([C@@:9]([C:11]1([H:22])[H:23])([H:10])[O:12][H:24])([H:8])[O:13][P:1]([O-:2])([Cl:14])([Cl:15])[Cl:3])([H:20])[H:21])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl C1CC[C@H]([C@H](C1)O)OP([O-])(Cl)(Cl)Cl.C1CC[C@H]([C@H](C1)O)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C1CC[C@H]([C@H](C1)O)O[P:20](=[O:10])(Cl)Cl.C1CC[C@H]([C@H](C1)O)OP([O-])(Cl)(Cl)Cl.[Cl-:21] 10=20;20,21=21
σ_P-O > σ^*_P-Cl C1CC[C@H]([C@H](C1)O)O[P:10]([O-:11])(Cl)(Cl)Cl.C1CC[C@H]([C@H](C1)O)O[P:20]([O-])(Cl)(Cl)[Cl:21]>>C1CC[C@H]([C@H](C1)O)O[P:20]([O-])([P:10](O[C@@H]2CCCC[C@@H]2O)(Cl)(Cl)Cl)(Cl)Cl.[O:11].[Cl-:21] 10,11=10,20;20,21=21
10223

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:23][C:7]1([C:8]([C:9]([C@@:4]([C@@:3]([C:6]1([H:21])[H:22])([H:2])[O:15][H:29])([H:10])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:27])[H:28])([H:25])[H:26])[H:24]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '10\tsigma\t4\t2; 3\tsigma\t2\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CCCC[C@H:22]1[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@:21](=[C@H:22]C1)O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-H [H:23][C@@:22]1(CCCC[C@@:21]1([H:20])OP(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H-:23].[H:20][N+:10]1=CC=CC=C1.C1CC[C@:21](=[C@:22](C1)O)OP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10224

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:23][C:7]1([C:8]([C:9]([C@@:4]([C@@:3]([C:6]1([H:21])[H:22])([H:2])[O:15][H:29])([H:10])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:27])[H:28])([H:25])[H:26])[H:24]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '23\tsigma\t7\t2; 8\tsigma\t9\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CCCC[C@H:22]1[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@:21](=[C@H:22]C1)O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@H]([C@H](C1)O)OP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2-:23][C@H]([C@H](C[CH:21]=[CH2:22])O)OP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10224

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:23][C:7]1([C:8]([C:9]([C@@:4]([C@@:3]([C:6]1([H:21])[H:22])([H:2])[O:15][H:29])([H:10])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:27])[H:28])([H:25])[H:26])[H:24]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '27\tsigma\t9\t2; 8\tsigma\t25\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CCCC[C@H:22]1[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@:21](=[C@H:22]C1)O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C@@H]([C@@H]([CH:21]1[H:20])OP(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H-:23].[H:20][N+:10]1=CC=CC=C1.C1C[C@@H]([C@@H]([CH:21]=[CH:22]1)OP(=O)(Cl)Cl)O 10=20;20,21=21,22;22,23=23
10224

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:23][C:7]1([C:8]([C:9]([C@@:4]([C@@:3]([C:6]1([H:21])[H:22])([H:2])[O:15][H:29])([H:10])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:27])[H:28])([H:25])[H:26])[H:24]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '27\tsigma\t9\t2; 4\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CCCC[C@H:22]1[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@:21](=[C@H:22]C1)O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CCC[C@@H:23]([C@@H:22]1OP(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C(C[C@@H-:23]O)C[CH:21]=[C@@H:22]OP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10224

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:23][C:7]1([C:8]([C:9]([C@@:4]([C@@:3]([C:6]1([H:21])[H:22])([H:2])[O:15][H:29])([H:10])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:27])[H:28])([H:25])[H:26])[H:24]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '30\tsigma\t16\t2; 20\tpi\t19\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CCCC[C@H:22]1[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@:21](=[C@H:22]C1)O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=[N:10][CH:23]=[CH:22]1.C1CC[C@H]([C@H](C1)O)OP(=O)(Cl)Cl>>[H:20][N+:10]1=CC=[C:21]=[CH:22][CH-:23]1.C1CC[C@H]([C@H](C1)O)OP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10224

---

[H:10030][C:10016]1=[C:10017]([C:10018](=[N:10001][C:10019](=[C:10020]1[H:10034])[H:10033])[H:10032])[H:10031].[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:23][C:7]1([C:8]([C:9]([C@@:4]([C@@:3]([C:6]1([H:21])[H:22])([H:2])[O:15][H:29])([H:10])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:27])[H:28])([H:25])[H:26])[H:24]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '10032\tsigma\t10018\t2; 10001\tsigma\t10019\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CCCC[C@H:22]1[O:23]P(=O)(Cl)Cl)O.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@:21](=[C@H:22]C1)O.C1=CC=NC=C1.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_N-C [H:20][C:21]1=[N:22][CH:23]=CC=C1.C1CC[C@H]([C@H](C1)O)OP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH-:23]=CC=C[C:21]#[N:22].C1CC[C@H]([C@H](C1)O)OP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10225

---

[H:17][C:7]1=[C:8]([C:9](=[N+:11]([C:5](=[C:6]1[H:16])[H:3])[H:10])[H:19])[H:18].[H:26][C:1]1=[C:2]([C:14]([C:13]([C:12]([C:15]1([H:27])[H:28])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[O:4][H:29]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('1\tpi\t2\t2; 4\tsp3\tNone\t2', '16\tsigma\t6\t2; 5\tsigma\t3\t2')
n_O > π_C=C > σ^*_H-N [H:20][N+:21]1=CC=CC=C1.C1CC[C:11](=[CH:10]C1)[OH:12]>>[H:20][CH:10]1CCCC[C:11]1=[OH+:12].C1=CC=[N:21]C=C1 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][C:21]1=[C:22]([NH+]=CC=C1)[H:23].C1CC[C:11](=[CH:10]C1)[OH:12]>>[H-:23].[H:20][CH:10]1CCCC[C:11]1=[OH+:12].C1=C[C:21]#[C:22][NH+]=C1 10,11=10,20;12=11;20,21=21,22;22,23=23
10227

---

[H:17][C:7]1=[C:8]([C:9](=[N+:11]([C:5](=[C:6]1[H:16])[H:3])[H:10])[H:19])[H:18].[H:26][C:1]1=[C:2]([C:14]([C:13]([C:12]([C:15]1([H:27])[H:28])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[O:4][H:29]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('1\tpi\t2\t2; 4\tsp3\tNone\t2', '14\tsigma\t13\t2')
n_O > π_C=C > σ^*_H-N [H:20][N+:21]1=CC=CC=C1.C1CC[C:11](=[CH:10]C1)[OH:12]>>[H:20][CH:10]1CCCC[C:11]1=[OH+:12].C1=CC=[N:21]C=C1 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C C1[CH2:21][CH2:20][C:11](=[CH:10]C1)[OH:12].C1=CC=[NH+]C=C1>>[CH2-:21]CC[CH:10]1[CH2:20][C:11]1=[OH+:12].C1=CC=[NH+]C=C1 10,11=10,20;12=11;20,21=21
10227

---

[H:17][C:7]1=[C:8]([C:9](=[N+:11]([C:5](=[C:6]1[H:16])[H:3])[H:10])[H:19])[H:18].[H:26][C:1]1=[C:2]([C:14]([C:13]([C:12]([C:15]1([H:27])[H:28])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[O:4][H:29]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('8\tpi\t7\t2; 6\tpi\t5\t2', '10\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-N [H:20][N+:21]1=CC=CC=C1.C1CC[C:11](=[CH:10]C1)[OH:12]>>[H:20][CH:10]1CCCC[C:11]1=[OH+:12].C1=CC=[N:21]C=C1 10,11=10,20;12=11;20,21=21
π_C=C > π_C=C > σ^*_H-N [H:20][N+:21]1=C[CH:10]=[CH:11][CH:12]=[CH:13]1.C1CCC(=CC1)O>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13][N:21]=C1.C1CCC(=CC1)O 10,11=10,20;12,13=11,12;20,21=21
10227

---

[H:10017][C:10007]1=[C:10008]([C:10009](=[N+:10011]([C:10005](=[C:10006]1[H:10016])[H:10003])[H:10010])[H:10019])[H:10018].[H:17][C:7]1=[C:8]([C:9](=[N+:11]([C:5](=[C:6]1[H:16])[H:3])[H:10])[H:19])[H:18].[H:26][C:1]1=[C:2]([C:14]([C:13]([C:12]([C:15]1([H:27])[H:28])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[O:4][H:29]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('10006\tpi\t10005\t2; 10011\tsigma\t10010\t2', '10\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-N [H:20][N+:21]1=CC=CC=C1.C1CC[C:11](=[CH:10]C1)[OH:12].C1=CC=[NH+]C=C1>>[H:20][CH:10]1CCCC[C:11]1=[OH+:12].C1=CC=[NH+]C=C1.C1=CC=[N:21]C=C1 10,11=10,20;12=11;20,21=21
σ_N-H > π_C=C > σ^*_H-N [H:13][N+:12]1=CC=C[CH:10]=[CH:11]1.[H:20][N+:21]1=CC=CC=C1.C1CCC(=CC1)O>>[H+:13].[H:20][CH:10]1C=CC=[N+:12]=[CH:11]1.C1CCC(=CC1)O.C1=CC=[N:21]C=C1 10,11=10,20;12,13=11,12;20,21=21
10229

---

[H:25][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:29])[H:28])[H:27])[H:26].[H:23][C:9]1([C:4](=[O+:1][H:2])[C:5]([C:6]([C:7]([C:8]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])[H:24]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '1\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O+:21]=C1CCCCC1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CCC(=[O:21])CC1 10=20;20,21=21
n_N > σ^*_O-H [H:21][O+:20]=C1CCCCC1.C1=CC=[N:10]C=C1>>[H-:21].C1CCC(=[O+:20][N+:10]2=CC=CC=C2)CC1 10=20;20,21=21
10230

---

[H:25][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:29])[H:28])[H:27])[H:26].[H:23][C:9]1([C:4](=[O+:1][H:2])[C:5]([C:6]([C:7]([C:8]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])[H:24]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('14\tsigma\t10\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O+:21]=C1CCCCC1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CCC(=[O:21])CC1 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O+:21]=C1CCCCC1.[CH:11]1=CC=NC=[CH:10]1>>[H:20][CH:10]=CN=CC=[CH+:11].C1CCC(=[O:21])CC1 10,11=10,20;20,21=21
10230

---

[H:25][C:10]1=[C:11]([C:12](=[N:3][C:13](=[C:14]1[H:29])[H:28])[H:27])[H:26].[H:23][C:9]1([C:4](=[O+:1][H:2])[C:5]([C:6]([C:7]([C:8]1([H:21])[H:22])([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])[H:24]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('19\tsigma\t7\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O+:21]=C1CCCCC1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CCC(=[O:21])CC1 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CCC(=[O+:21][H:20])CC1.C1=CC=NC=C1>>[H:20][H:10].C1CC(=[O:21])CC[CH+:11]1.C1=CC=NC=C1 10,11=10,20;20,21=21
10230

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '4\tsigma\t10\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C C1CC[C@H:20]([C@H:21](C1)O)[O@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>C1=CC=[N+:10](C=C1)[C@H:20](CCCC[C@@H-:21]O)[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10233

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '27\tsigma\t8\t2; 9\tsigma\t10\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@H]([C@H:23]([CH2:22]1)O)[O@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:22]=[CH:21]CC[C@H]([C@@H-:23]O)[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10233

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '18\tpi\t19\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > π^*_C=C C1CC[C@H]([C@H](C1)O)[O@H+]P([O-])(Cl)(Cl)Cl.[CH:20]1=[CH:21]C=[N:10]C=C1>>C1CC[C@H]([C@H](C1)O)[O@H+]P([O-])(Cl)(Cl)Cl.[CH-:21]1C=[N+:10]2[CH:20]1C=C2 10=20;20,21=21
10233

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '19\tpi\t18\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > π^*_C=C C1CC[C@H]([C@H](C1)O)[O@H+]P([O-])(Cl)(Cl)Cl.[CH:21]1=[CH:20]C=[N:10]C=C1>>C1CC[C@H]([C@H](C1)O)[O@H+]P([O-])(Cl)(Cl)Cl.[CH-:21]1C=C[N+:10]2=C[CH:20]21 10=20;20,21=21
10233

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '34\tsigma\t20\t2; 19\tpi\t18\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=[N:10]C=C[CH:23]=[CH:22]1.C1CC[C@H]([C@H](C1)O)[O@H+]P([O-])(Cl)(Cl)Cl>>[H:20][N+:10]1=[C:21]=[CH:22][CH-:23]C=C1.C1CC[C@H]([C@H](C1)O)[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10233

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '20\tsigma\t19\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C C1CC[C@H]([C@H](C1)O)[O@H+]P([O-])(Cl)(Cl)Cl.C1=[CH:21][CH:20]=[N:10]C=C1>>[CH-:21]=CC=C[N+:10]#[CH:20].C1CC[C@H]([C@H](C1)O)[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10233

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '20\tsigma\t34\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=[N:10]C=CC=C1.C1CC[C@H]([C@H](C1)O)[O@H+]P([O-])(Cl)(Cl)Cl>>[H-:21].C1CC[C@H]([C@H](C1)O)[O@H+]P([O-])(Cl)(Cl)Cl.C1=C[C:20]#[N+:10]C=C1 10=20;20,21=21
10233

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '31\tsigma\t12\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-O [H:20][O:21][C@H]1CCCC[C@H]1[O@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)[O-:21])[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10233

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t7\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]([C@@H]1C[CH2:11][CH2:10]C[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][CH2:10]C[C@@H]([C@@H](C[CH2+:11])[O:21]P([O-])(Cl)(Cl)Cl)O.C1=CC=NC=C1 10,11=10,20;20,21=21
10233

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t10\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCC[CH2:10][C@@H:11]1O)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][CH2:10]CCC[C@H]([C@@H+:11]O)[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10233

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t12\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCCC[C@@H:10]1[OH:11])P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H][C@:10]1(CCCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl)[H:20].C1=CC=NC=C1.[OH+:11] 10,11=10,20;20,21=21
10233

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@@:4]([C@@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('22\tpi\t21\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCCC[C@@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=N[CH:11]=[CH:10]1>>[H:20][CH:10]1C=CC=N[CH+:11]1.C1CC[C@H]([C@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10233

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@:4]([C@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t6\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1CCCC[C@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@H]([C@@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-O > σ^*_C-C [H:20][O@+:21]([C@H:22]1[CH2:23]CCC[C@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2-:23]CCC[C@H]([C@@H:22]=[O+:21]P([O-])(Cl)(Cl)Cl)O 10=20;20,21=21,22;22,23=23
10236

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@:4]([C@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1CCCC[C@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@H]([C@@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C C1CC[C@@H]([C@@H:20]([CH2:21]1)O)[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[CH2-:21]CCC[C@@H]([C@H:20]([N+:10]1=CC=CC=C1)O)[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10236

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@:4]([C@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '15\tsigma\t13\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1CCCC[C@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@H]([C@@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_Cl-P C1CC[C@@H]([C@@H](C1)O)[O@@H+][P:21]([O-])([Cl:20])(Cl)Cl.C1=CC=[N:10]C=C1>>C1CC[C@@H]([C@@H](C1)O)[O@@H+][P-:21]([O-])(Cl)Cl.C1=CC=[N+:10](C=C1)[Cl:20] 10=20;20,21=21
10236

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@:4]([C@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '18\tsigma\t32\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1CCCC[C@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@H]([C@@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=CC=[N:10]C=C1.C1CC[C@@H]([C@@H](C1)O)[O@@H+]P([O-])(Cl)(Cl)Cl>>[H-:21].C1CC[C@@H]([C@@H](C1)O)[O@@H+]P([O-])(Cl)(Cl)Cl.C1=C[N+:10]2=CC=[C:20]21 10=20;20,21=21
10236

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@:4]([C@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '18\tpi\t19\t2; 20\tsigma\t34\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1CCCC[C@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@H]([C@@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > π^*_C=C > σ^*_C-H [H:23][C:22]1=[N:10]C=C[CH:20]=[CH:21]1.C1CC[C@@H]([C@@H](C1)O)[O@@H+]P([O-])(Cl)(Cl)Cl>>[H-:23].C1CC[C@@H]([C@@H](C1)O)[O@@H+]P([O-])(Cl)(Cl)Cl.C1=C[N+:10]2=[C:22]=[CH:21][CH:20]21 10=20;20,21=21,22;22,23=23
10236

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@:4]([C@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '32\tsigma\t18\t2; 22\tpi\t21\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1CCCC[C@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@H]([C@@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=[N:10][CH:23]=[CH:22]1.C1CC[C@@H]([C@@H](C1)O)[O@@H+]P([O-])(Cl)(Cl)Cl>>[H:20][N+:10]1=CC=[C:21]=[CH:22][CH-:23]1.C1CC[C@@H]([C@@H](C1)O)[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10236

---

[H:10032][C:10018]1=[C:10019]([C:10020](=[N:10003][C:10021](=[C:10022]1[H:10036])[H:10035])[H:10034])[H:10033].[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@:4]([C@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10035\tsigma\t10021\t2; 10003\tpi\t10020\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1CCCC[C@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@H]([C@@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10=20;20,21=21
n_N > σ^*_H-C > π^*_N=C [H:20][C:21]1=CC=C[CH:23]=[N:22]1.C1CC[C@@H]([C@@H](C1)O)[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@H]([C@@H](C1)O)[O@@H+]P([O-])(Cl)(Cl)Cl.[CH-:23]1C=CC=[C:21]=[N:22]1 10=20;20,21=21,22;22,23=23
10237

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:10027][C:10008]1([C:10007]([C:10006]([C@:10004]([C@:10010]([C:10009]1([H:10029])[H:10030])([H:10011])[O:10012][H:10031])([H:10005])[O@@+:10001]([H:10002])[P:10013]([O-:10014])([Cl:10015])([Cl:10016])[Cl:10017])([H:10023])[H:10024])([H:10025])[H:10026])[H:10028].[H:27][C:8]1([C:7]([C:6]([C@:4]([C@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1CCCC[C@H]1O)P([O-])(Cl)(Cl)Cl.C1CC[C@@H]([C@@H](C1)O)[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@H]([C@@H](C1)O)[O@@H+]P([O-])(Cl)(Cl)Cl.C1CC[C@@H]([C@@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O@+:11]([C@H]1CCCC[C@H]1O)P([O-])(Cl)(Cl)Cl.[H:20][O@+:21]([C@H]1CCCC[C@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:10][H:20].C1CC[C@@H]([C@@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl.C1CC[C@@H]([C@@H](C1)O)[O+2:11]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10238

---

[H:16][C:4]1([C:5]([C:6]([C@:7]([C@:9]([C:11]1([H:22])[H:23])([H:10])[O:12][H:24])([H:8])[O:13][P:1]([O-:2])([Cl:14])([Cl:15])[Cl:3])([H:20])[H:21])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '22\tsigma\t11\t2; 4\tsigma\t5\t2')
n_O > σ^*_P-Cl C1CC[C@@H]([C@@H](C1)O)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C1CC[C@@H]([C@@H](C1)O)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[C@@H]([C@@H]1O)OP([O-:10])(Cl)(Cl)Cl>>[H:20][O:10]P(O[C@@H](C[CH2-:23])[C@@H]([CH:21]=[CH2:22])O)(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10239

---

[H:16][C:4]1([C:5]([C:6]([C@:7]([C@:9]([C:11]1([H:22])[H:23])([H:10])[O:12][H:24])([H:8])[O:13][P:1]([O-:2])([Cl:14])([Cl:15])[Cl:3])([H:20])[H:21])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t5\t2')
n_O > σ^*_P-Cl C1CC[C@@H]([C@@H](C1)O)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C1CC[C@@H]([C@@H](C1)O)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC[C@H]([C@H](C1)OP([O-:10])(Cl)(Cl)Cl)O>>[H:20][O:10]P(O[C@H]1C[CH-:21]CC[C@H]1O)(Cl)(Cl)Cl 10=20;20,21=21
10239

---

[H:16][C:4]1([C:5]([C:6]([C@:7]([C@:9]([C:11]1([H:22])[H:23])([H:10])[O:12][H:24])([H:8])[O:13][P:1]([O-:2])([Cl:14])([Cl:15])[Cl:3])([H:20])[H:21])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('13\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl C1CC[C@@H]([C@@H](C1)O)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C1CC[C@@H]([C@@H](C1)O)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_P-Cl C1CC[C@@H]([C@@H](C1)O)[O:10][P:20]([O-])(Cl)(Cl)[Cl:21]>>C1CC[C@@H]([C@@H](C1)O)[O+:10]=[P:20]([O-])(Cl)Cl.[Cl-:21] 10=20;20,21=21
10239

---

[H:10016][C:10004]1([C:10005]([C:10006]([C@:10007]([C@:10009]([C:10011]1([H:10022])[H:10023])([H:10010])[O:10012][H:10024])([H:10008])[O:10013][P:10001]([O-:10002])([Cl:10014])([Cl:10015])[Cl:10003])([H:10020])[H:10021])([H:10018])[H:10019])[H:10017].[H:16][C:4]1([C:5]([C:6]([C@:7]([C@:9]([C:11]1([H:22])[H:23])([H:10])[O:12][H:24])([H:8])[O:13][P:1]([O-:2])([Cl:14])([Cl:15])[Cl:3])([H:20])[H:21])([H:18])[H:19])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_P-Cl C1CC[C@@H]([C@@H](C1)O)OP([O-])(Cl)(Cl)Cl.C1CC[C@@H]([C@@H](C1)O)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C1CC[C@@H]([C@@H](C1)O)O[P:20](=[O:10])(Cl)Cl.C1CC[C@@H]([C@@H](C1)O)OP([O-])(Cl)(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_O-P C1CC[C@@H]([C@@H](C1)O)O[P:21]([O-:20])(Cl)(Cl)Cl.C1CC[C@@H]([C@@H](C1)O)OP([O-:10])(Cl)(Cl)Cl>>C1CC[C@@H]([C@@H](C1)O)O[P-:21](Cl)(Cl)Cl.C1CC[C@@H]([C@@H](C1)O)OP([O:10][O-:20])(Cl)(Cl)Cl 10=20;20,21=21
10240

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:23][C:7]1([C:8]([C:9]([C@:4]([C@:3]([C:6]1([H:21])[H:22])([H:2])[O:15][H:29])([H:10])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:27])[H:28])([H:25])[H:26])[H:24]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '10\tsigma\t4\t2; 3\tsigma\t6\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@:21]1(CCCC[C@@H:22]1[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@:21](=[C@@H:22]C1)O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(CCC[CH2:23][C@H:22]1O)OP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2-:23]CCC[C@@:21](=[C@H:22]O)OP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10242

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:23][C:7]1([C:8]([C:9]([C@:4]([C@:3]([C:6]1([H:21])[H:22])([H:2])[O:15][H:29])([H:10])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:27])[H:28])([H:25])[H:26])[H:24]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '21\tsigma\t6\t2; 3\tsigma\t15\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@:21]1(CCCC[C@@H:22]1[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@:21](=[C@@H:22]C1)O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CCC[C@@H]([C@@H:22]1[OH:23])OP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1C[CH:21]=[C@@H:22][C@H](C1)OP(=O)(Cl)Cl.[OH-:23] 10=20;20,21=21,22;22,23=23
10242

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:23][C:7]1([C:8]([C:9]([C@:4]([C@:3]([C:6]1([H:21])[H:22])([H:2])[O:15][H:29])([H:10])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:27])[H:28])([H:25])[H:26])[H:24]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '6\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@:21]1(CCCC[C@@H:22]1[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@:21](=[C@@H:22]C1)O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C C1CC[C@@H]([C@@H:21]([CH2:20]1)O)OP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>C1=CC=[N+:10](C=C1)[CH2:20]CCC[C@@H]([C@H-:21]O)OP(=O)(Cl)Cl 10=20;20,21=21
10242

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:23][C:7]1([C:8]([C:9]([C@:4]([C@:3]([C:6]1([H:21])[H:22])([H:2])[O:15][H:29])([H:10])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:27])[H:28])([H:25])[H:26])[H:24]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '25\tsigma\t8\t2; 7\tsigma\t6\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@:21]1(CCCC[C@@H:22]1[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@:21](=[C@@H:22]C1)O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@H]([C@H](C1)OP(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2-:23][C@H]([C@H](C[CH:21]=[CH2:22])OP(=O)(Cl)Cl)O 10=20;20,21=21,22;22,23=23
10242

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:23][C:7]1([C:8]([C:9]([C@:4]([C@:3]([C:6]1([H:21])[H:22])([H:2])[O:15][H:29])([H:10])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:27])[H:28])([H:25])[H:26])[H:24]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '10\tsigma\t4\t2; 5\tsigma\t11\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@:21]1(CCCC[C@@H:22]1[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@:21](=[C@@H:22]C1)O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_O-P [H:20][C@@:21]1(CCCC[C@H]1O)[O:22][P:23](=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@:21](=[O:22])[C@@H](C1)O.O=[P-:23](Cl)Cl 10=20;20,21=21,22;22,23=23
10242

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:23][C:7]1([C:8]([C:9]([C@:4]([C@:3]([C:6]1([H:21])[H:22])([H:2])[O:15][H:29])([H:10])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:27])[H:28])([H:25])[H:26])[H:24]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '17\tpi\t16\t2; 20\tpi\t19\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@:21]1(CCCC[C@@H:22]1[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@:21](=[C@@H:22]C1)O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > π^*_C=C > π^*_C=C C1CC[C@@H]([C@@H](C1)O)OP(=O)(Cl)Cl.[CH:21]1=[CH:20]C=[N:10][CH:23]=[CH:22]1>>C1CC[C@@H]([C@@H](C1)O)OP(=O)(Cl)Cl.[CH-:23]1[CH:22]=[CH:21][CH:20]2[N+:10]1=C2 10=20;20,21=21,22;22,23=23
10242

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:23][C:7]1([C:8]([C:9]([C@:4]([C@:3]([C:6]1([H:21])[H:22])([H:2])[O:15][H:29])([H:10])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:27])[H:28])([H:25])[H:26])[H:24]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('11\tpi\t12\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@:21]1(CCCC[C@@H:22]1[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@:21](=[C@@H:22]C1)O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
π_P=O > σ^*_H-C > σ^*_C-O [H:20][C@:21]1(CCCC[C@@H:22]1[O:23][P:10](=[O:11])(Cl)Cl)O.C1=CC=NC=C1>>[H:20][P:10]([O-:23])([O+:11])(Cl)Cl.C1CC[C@:21](=[C@@H:22]C1)O.C1=CC=NC=C1 10,11=10,20;20,21=21,22;22,23=23
10242

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:23][C:7]1([C:8]([C:9]([C@:4]([C@:3]([C:6]1([H:21])[H:22])([H:2])[O:15][H:29])([H:10])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:27])[H:28])([H:25])[H:26])[H:24]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('13\tsigma\t11\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@:21]1(CCCC[C@@H:22]1[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@:21](=[C@@H:22]C1)O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_Cl-P > σ^*_H-C > σ^*_C-O [H:20][C@:21]1(CCCC[C@@H:22]1[O:23][P:11](=O)([Cl:10])Cl)O.C1=CC=NC=C1>>[H:20][Cl:10].C1CC[C@:21](=[C@@H:22]C1)O.C1=CC=NC=C1.[O-:23][P+:11](=O)Cl 10,11=10,20;20,21=21,22;22,23=23
10242

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:23][C:7]1([C:8]([C:9]([C@:4]([C@:3]([C:6]1([H:21])[H:22])([H:2])[O:15][H:29])([H:10])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:27])[H:28])([H:25])[H:26])[H:24]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tpi\t18\t2; 17\tsigma\t31\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@:21]1(CCCC[C@@H:22]1[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@:21](=[C@@H:22]C1)O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_C-H > π_N=C > σ^*_H-C > σ^*_C-O [H:13][C:12]1=CC=C[N:10]=[CH:11]1.[H:20][C@:21]1(CCCC[C@@H:22]1[O:23]P(=O)(Cl)Cl)O>>[H+:13].[H:20][N:10]1C=CC=[C:12]=[CH:11]1.C1CC[C@:21](=[C@@H:22]C1)O.[O-:23]P(=O)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
10242

---

[H:10030][C:10016]1=[C:10017]([C:10018](=[N:10001][C:10019](=[C:10020]1[H:10034])[H:10033])[H:10032])[H:10031].[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:23][C:7]1([C:8]([C:9]([C@:4]([C@:3]([C:6]1([H:21])[H:22])([H:2])[O:15][H:29])([H:10])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:27])[H:28])([H:25])[H:26])[H:24]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '10032\tsigma\t10018\t2; 10001\tsigma\t10019\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@:21]1(CCCC[C@@H:22]1[O:23]P(=O)(Cl)Cl)O.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@:21](=[C@@H:22]C1)O.C1=CC=NC=C1.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_N-C [H:20][C:21]1=[N:22][CH:23]=CC=C1.C1CC[C@@H]([C@@H](C1)O)OP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH-:23]=CC=C[C:21]#[N:22].C1CC[C@@H]([C@@H](C1)O)OP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10243

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@:4]([C@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '25\tsigma\t7\t2; 8\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@H]1CCCC[C@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@H]([C@@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@H]([C@H](C1)[O@H+]P([O-])(Cl)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2-:23][C@H]([C@H](C[CH:21]=[CH2:22])[O@H+]P([O-])(Cl)(Cl)Cl)O 10=20;20,21=21,22;22,23=23
10245

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@:4]([C@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t4\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@H]1CCCC[C@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@H]([C@@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]([C@H:11]1[CH2:10]CCC[C@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][CH2:10]CCC[C@H]([C@H+:11][O:21]P([O-])(Cl)(Cl)Cl)O.C1=CC=NC=C1 10,11=10,20;20,21=21
10245

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@:4]([C@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t10\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@H]1CCCC[C@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@H]([C@@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@:11]1(CCCC[C@@H]1[O@+:21]([H:20])P([O-])(Cl)(Cl)Cl)O.C1=CC=NC=C1>>[H:10][H:20].C1CC[C@+:11]([C@H](C1)[O:21]P([O-])(Cl)(Cl)Cl)O.C1=CC=NC=C1 10,11=10,20;20,21=21
10245

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@:4]([C@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('22\tpi\t21\t2; 3\tpi\t20\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@H]1CCCC[C@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@H]([C@@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_N=C > π_C=C > σ^*_H-O [H:20][O@@+:21]([C@H]1CCCC[C@H]1O)P([O-])(Cl)(Cl)Cl.C1=C[CH:13]=[N:12][CH:11]=[CH:10]1>>[H:20][CH:10]1C=C[CH+:13][N:12]=[CH:11]1.C1CC[C@@H]([C@@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
10245

---

[H:32][C:18]1=[C:19]([C:20](=[N:3][C:21](=[C:22]1[H:36])[H:35])[H:34])[H:33].[H:27][C:8]1([C:7]([C:6]([C@:4]([C@:10]([C:9]1([H:29])[H:30])([H:11])[O:12][H:31])([H:5])[O@+:1]([H:2])[P:13]([O-:14])([Cl:15])([Cl:16])[Cl:17])([H:23])[H:24])([H:25])[H:26])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('27\tsigma\t8\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@H]1CCCC[C@H]1O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C1CC[C@@H]([C@@H](C1)O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CC[C@@H]([C@@H](C1)O)[O@+:21]([H:20])P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:10][H:20].C1C[C@@H]([C@@H](C[CH+:11]1)O)[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10245

---

[H:26][C:7]1([C:8]([C@:9]([C@:13]([C@@:4]([C:6]1([H:24])[H:25])([H:5])[C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])([H:14])[O:3][H:30])([H:12])[C:15]([H:31])([H:32])[H:33])([H:28])[H:29])[H:27].[O:10]=[P:11]([Cl:16])([Cl:17])[Cl:18]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '9\tsigma\t12\t2')
n_O > π^*_P=O CC[C@H]1CCC[C@@H]([C@@H]1[OH:10])C.[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H]1CCC[C@@H]([C@@H]1[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)C 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20]1(CCC[C@@H]([C@H]1[OH:10])CC)C.O=P(Cl)(Cl)Cl>>[H-:21].CC[C@H]1CCC[C@:20]2([C@@H]1[OH+:10]2)C.O=P(Cl)(Cl)Cl 10=20;20,21=21
10248

---

[H:26][C:7]1([C:8]([C@:9]([C@:13]([C@@:4]([C:6]1([H:24])[H:25])([H:5])[C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])([H:14])[O:3][H:30])([H:12])[C:15]([H:31])([H:32])[H:33])([H:28])[H:29])[H:27].[O:10]=[P:11]([Cl:16])([Cl:17])[Cl:18]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '10\tpi\t11\t2')
n_O > π^*_P=O CC[C@H]1CCC[C@@H]([C@@H]1[OH:10])C.[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H]1CCC[C@@H]([C@@H]1[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)C 10=20;20,21=21
n_O > π^*_O=P CC[C@H]1CCC[C@@H]([C@@H]1[OH:10])C.[O:20]=[P:21](Cl)(Cl)Cl>>CC[C@H]1CCC[C@@H]([C@@H]1[OH+:10][O:20][P-:21](Cl)(Cl)Cl)C 10=20;20,21=21
10248

---

[H:26][C:7]1([C:8]([C@:9]([C@:13]([C@@:4]([C:6]1([H:24])[H:25])([H:5])[C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])([H:14])[O:3][H:30])([H:12])[C:15]([H:31])([H:32])[H:33])([H:28])[H:29])[H:27].[O:10]=[P:11]([Cl:16])([Cl:17])[Cl:18]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('6\tsigma\t24\t2', '11\tpi\t10\t2')
n_O > π^*_P=O CC[C@H]1CCC[C@@H]([C@@H]1[OH:10])C.[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H]1CCC[C@@H]([C@@H]1[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)C 10=20;20,21=21
σ_C-H > π^*_P=O [H:11][CH:10]1CC[C@@H]([C@@H]([C@H]1CC)O)C.[O:21]=[P:20](Cl)(Cl)Cl>>[H+:11].CC[C@H]1[CH:10](CC[C@@H]([C@@H]1O)C)[P:20]([O-:21])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10248

---

[H:26][C:7]1([C:8]([C@:9]([C@:13]([C@@:4]([C:6]1([H:24])[H:25])([H:5])[C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])([H:14])[O:3][H:30])([H:12])[C:15]([H:31])([H:32])[H:33])([H:28])[H:29])[H:27].[O:10]=[P:11]([Cl:16])([Cl:17])[Cl:18]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('7\tsigma\t8\t2', '11\tpi\t10\t2')
n_O > π^*_P=O CC[C@H]1CCC[C@@H]([C@@H]1[OH:10])C.[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H]1CCC[C@@H]([C@@H]1[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)C 10=20;20,21=21
σ_C-C > π^*_P=O CC[C@H]1C[CH2:10][CH2:11][C@@H]([C@@H]1O)C.[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@@H](C[CH2:10][P:20]([O-:21])(Cl)(Cl)Cl)[C@H]([C@@H](C)[CH2+:11])O 10,11=10,20;20,21=21
10248

---

[H:26][C:7]1([C:8]([C@:9]([C@:13]([C@@:4]([C:6]1([H:24])[H:25])([H:5])[C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])([H:14])[O:3][H:30])([H:12])[C:15]([H:31])([H:32])[H:33])([H:28])[H:29])[H:27].[O:10]=[P:11]([Cl:16])([Cl:17])[Cl:18]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsigma\t30\t2', '11\tpi\t10\t2')
n_O > π^*_P=O CC[C@H]1CCC[C@@H]([C@@H]1[OH:10])C.[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H]1CCC[C@@H]([C@@H]1[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)C 10=20;20,21=21
σ_O-H > π^*_P=O [H:11][O:10][C@H]1[C@H](CCC[C@@H]1CC)C.[O:21]=[P:20](Cl)(Cl)Cl>>[H+:11].CC[C@H]1CCC[C@@H]([C@@H]1[O:10][P:20]([O-:21])(Cl)(Cl)Cl)C 10,11=10,20;20,21=21
10248

---

[H:10026][C:10007]1([C:10008]([C@:10009]([C@:10013]([C@@:10004]([C:10006]1([H:10024])[H:10025])([H:10005])[C:10002]([H:10022])([H:10023])[C:10001]([H:10019])([H:10020])[H:10021])([H:10014])[O:10003][H:10030])([H:10012])[C:10015]([H:10031])([H:10032])[H:10033])([H:10028])[H:10029])[H:10027].[H:26][C:7]1([C:8]([C@:9]([C@:13]([C@@:4]([C:6]1([H:24])[H:25])([H:5])[C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])([H:14])[O:3][H:30])([H:12])[C:15]([H:31])([H:32])[H:33])([H:28])[H:29])[H:27].[O:10]=[P:11]([Cl:16])([Cl:17])[Cl:18]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '10003\tsigma\t10013\t2')
n_O > π^*_P=O CC[C@H]1CCC[C@@H]([C@@H]1O)C.CC[C@H]1CCC[C@@H]([C@@H]1[OH:10])C.[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H]1CCC[C@@H]([C@@H]1O)C.CC[C@H]1CCC[C@@H]([C@@H]1[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)C 10=20;20,21=21
n_O > σ^*_O-C CC[C@H]1CCC[C@@H]([C@@H:21]1[OH:20])C.CC[C@H]1CCC[C@@H]([C@@H]1[OH:10])C.O=P(Cl)(Cl)Cl>>CC[C@H]1CCC[C@@H]([C@H-:21]1)C.CC[C@H]1CCC[C@@H]([C@@H]1[OH+:10][OH:20])C.O=P(Cl)(Cl)Cl 10=20;20,21=21
10249

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '37\tsigma\t15\t2; 6\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1[C@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]1CCC[C@@H]([C@H:23]1[O@@H+]P([O-])(Cl)(Cl)Cl)CC.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@@H](CCC[C@H:22]=[CH2:21])[C@H-:23][O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10251

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '11\tsigma\t12\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1[C@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
n_N > σ^*_C-H [H:21][C@@:20]1(CCC[C@@H]([C@@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)C)CC.C1=CC=[N:10]C=C1>>[H-:21].CC[C@@:20]1(CCC[C@@H]([C@@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)C)[N+:10]2=CC=CC=C2 10=20;20,21=21
10251

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '21\tpi\t22\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1[C@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
n_N > π^*_C=C CC[C@H]1CCC[C@@H]([C@@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)C.[CH:20]1=[CH:21]C=[N:10]C=C1>>CC[C@H]1CCC[C@@H]([C@@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)C.[CH-:21]1C=[N+:10]2[CH:20]1C=C2 10=20;20,21=21
10251

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '42\tsigma\t23\t2; 22\tpi\t21\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1[C@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=[N:10]C=C[CH:23]=[CH:22]1.CC[C@H]1CCC[C@@H]([C@@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)C>>[H:20][N+:10]1=[C:21]=[CH:22][CH-:23]C=C1.CC[C@H]1CCC[C@@H]([C@@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21,22;22,23=23
10251

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1[C@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@@:11]1([C@H](CCC[C@@H]1CC)C)[O@@+:21]([H:20])P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:10][H:20].CC[C@H]1CCC[C@@H]([C@@+:11]1[O:21]P([O-])(Cl)(Cl)Cl)C.C1=CC=NC=C1 10,11=10,20;20,21=21
10251

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('24\tpi\t25\t2; 21\tpi\t22\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1[C@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
π_C=C > π_C=C > σ^*_H-O [H:20][O@+:21]([C@H]1[C@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.[CH:12]1=[CH:13]C=N[CH:10]=[CH:11]1>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13]C=N1.CC[C@H]1CCC[C@@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10,11=10,20;12,13=11,12;20,21=21
10251

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tpi\t23\t2; 22\tpi\t21\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1[C@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
π_C=C > π_N=C > σ^*_H-O [H:20][O@+:21]([C@H]1[C@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.[CH:13]1=[CH:12][CH:11]=[N:10]C=C1>>[H:20][N:10]1[CH:11]=[CH:12][CH+:13]C=C1.CC[C@H]1CCC[C@@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10,11=10,20;12,13=11,12;20,21=21
10251

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tpi\t23\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1[C@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
π_N=C > σ^*_H-O [H:20][O@+:21]([C@H]1[C@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=C[CH:11]=[N:10]C=C1>>[H:20][N:10]1C=CC=C[CH+:11]1.CC[C@H]1CCC[C@@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10,11=10,20;20,21=21
10251

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('30\tsigma\t10\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1[C@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CC[C@@H]([C@@H]([C@H]1CC)[O@@+:21]([H:20])P([O-])(Cl)(Cl)Cl)C.C1=CC=NC=C1>>[H:10][H:20].CC[C@H]1[CH+:11]CC[C@@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C.C1=CC=NC=C1 10,11=10,20;20,21=21
10251

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('44\tsigma\t25\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1[C@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CN=CC=C1.[H:20][O@+:21]([C@H]1[C@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl>>[H:10][H:20].CC[C@H]1CCC[C@@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C.C1=C[C+:11]=CN=C1 10,11=10,20;20,21=21
10251

---

[H:26][C:9]1([C:10]([C@:11]([C@:13]([C@@:6]([C:8]1([H:24])[H:25])([H:7])[C:5]([H:22])([H:23])[C:4]([H:19])([H:20])[H:21])([H:14])[O:15][P:1]([O-:2])([Cl:16])([Cl:17])[Cl:3])([H:12])[C:18]([H:30])([H:31])[H:32])([H:28])[H:29])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '14\tsigma\t13\t2; 15\tsigma\t1\t2')
n_O > σ^*_P-Cl CC[C@H]1CCC[C@@H]([C@@H]1O[P:20]([O-:10])(Cl)(Cl)[Cl:21])C>>CC[C@H]1CCC[C@@H]([C@@H]1O[P:20](=[O:10])(Cl)Cl)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-P [H:20][C@@:21]1([C@H](CCC[C@@H]1CC)C)[O:22][P:23]([O-:10])(Cl)(Cl)Cl>>[H:20][O:10][P-:23](Cl)(Cl)Cl.CC[C@H]1CCC[C@@H]([C@@:21]1=[O:22])C 10=20;20,21=21,22;22,23=23
10254

---

[H:26][C:9]1([C:10]([C@:11]([C@:13]([C@@:6]([C:8]1([H:24])[H:25])([H:7])[C:5]([H:22])([H:23])[C:4]([H:19])([H:20])[H:21])([H:14])[O:15][P:1]([O-:2])([Cl:16])([Cl:17])[Cl:3])([H:12])[C:18]([H:30])([H:31])[H:32])([H:28])[H:29])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '30\tsigma\t18\t2')
n_O > σ^*_P-Cl CC[C@H]1CCC[C@@H]([C@@H]1O[P:20]([O-:10])(Cl)(Cl)[Cl:21])C>>CC[C@H]1CCC[C@@H]([C@@H]1O[P:20](=[O:10])(Cl)Cl)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@H]1CCC[C@@H]([C@H]1OP([O-:10])(Cl)(Cl)Cl)CC>>[H:20][O:10]P(O[C@H]1[C@H](CCC[C@@H]1CC)[CH2-:21])(Cl)(Cl)Cl 10=20;20,21=21
10254

---

[H:26][C:9]1([C:10]([C@:11]([C@:13]([C@@:6]([C:8]1([H:24])[H:25])([H:7])[C:5]([H:22])([H:23])[C:4]([H:19])([H:20])[H:21])([H:14])[O:15][P:1]([O-:2])([Cl:16])([Cl:17])[Cl:3])([H:12])[C:18]([H:30])([H:31])[H:32])([H:28])[H:29])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tsigma\t8\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl CC[C@H]1CCC[C@@H]([C@@H]1O[P:20]([O-:10])(Cl)(Cl)[Cl:21])C>>CC[C@H]1CCC[C@@H]([C@@H]1O[P:20](=[O:10])(Cl)Cl)C.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_P-Cl CC[C@H:10]1[CH2:11]CC[C@@H]([C@@H]1O[P:20]([O-])(Cl)(Cl)[Cl:21])C>>CC[C@H:10]1[C@@H](O[P:20]1([O-])(Cl)Cl)[C@@H](C)CC[CH2+:11].[Cl-:21] 10,11=10,20;20,21=21
10254

---

[H:26][C:9]1([C:10]([C@:11]([C@:13]([C@@:6]([C:8]1([H:24])[H:25])([H:7])[C:5]([H:22])([H:23])[C:4]([H:19])([H:20])[H:21])([H:14])[O:15][P:1]([O-:2])([Cl:16])([Cl:17])[Cl:3])([H:12])[C:18]([H:30])([H:31])[H:32])([H:28])[H:29])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t18\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl CC[C@H]1CCC[C@@H]([C@@H]1O[P:20]([O-:10])(Cl)(Cl)[Cl:21])C>>CC[C@H]1CCC[C@@H]([C@@H]1O[P:20](=[O:10])(Cl)Cl)C.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_P-Cl CC[C@H]1CCC[C@@H:10]([C@@H]1O[P:20]([O-])(Cl)(Cl)[Cl:21])[CH3:11]>>[CH3+:11].CC[C@H]1CCC[C@H:10]2[C@@H]1O[P:20]2([O-])(Cl)Cl.[Cl-:21] 10,11=10,20;20,21=21
10254

---

[H:26][C:9]1([C:10]([C@:11]([C@:13]([C@@:6]([C:8]1([H:24])[H:25])([H:7])[C:5]([H:22])([H:23])[C:4]([H:19])([H:20])[H:21])([H:14])[O:15][P:1]([O-:2])([Cl:16])([Cl:17])[Cl:3])([H:12])[C:18]([H:30])([H:31])[H:32])([H:28])[H:29])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('26\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl CC[C@H]1CCC[C@@H]([C@@H]1O[P:20]([O-:10])(Cl)(Cl)[Cl:21])C>>CC[C@H]1CCC[C@@H]([C@@H]1O[P:20](=[O:10])(Cl)Cl)C.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_P-Cl [H:10][CH:11]1C[C@@H]([C@@H]([C@H](C1)CC)O[P:20]([O-])(Cl)(Cl)[Cl:21])C>>[H:10][P:20]([O-])(O[C@H]1[C@H](C[CH+:11]C[C@@H]1CC)C)(Cl)Cl.[Cl-:21] 10,11=10,20;20,21=21
10254

---

[H:10026][C:10009]1([C:10010]([C@:10011]([C@:10013]([C@@:10006]([C:10008]1([H:10024])[H:10025])([H:10007])[C:10005]([H:10022])([H:10023])[C:10004]([H:10019])([H:10020])[H:10021])([H:10014])[O:10015][P:10001]([O-:10002])([Cl:10016])([Cl:10017])[Cl:10003])([H:10012])[C:10018]([H:10030])([H:10031])[H:10032])([H:10028])[H:10029])[H:10027].[H:26][C:9]1([C:10]([C@:11]([C@:13]([C@@:6]([C:8]1([H:24])[H:25])([H:7])[C:5]([H:22])([H:23])[C:4]([H:19])([H:20])[H:21])([H:14])[O:15][P:1]([O-:2])([Cl:16])([Cl:17])[Cl:3])([H:12])[C:18]([H:30])([H:31])[H:32])([H:28])[H:29])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10015\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl CC[C@H]1CCC[C@@H]([C@@H]1OP([O-])(Cl)(Cl)Cl)C.CC[C@H]1CCC[C@@H]([C@@H]1O[P:20]([O-:10])(Cl)(Cl)[Cl:21])C>>CC[C@H]1CCC[C@@H]([C@@H]1O[P:20](=[O:10])(Cl)Cl)C.CC[C@H]1CCC[C@@H]([C@@H]1OP([O-])(Cl)(Cl)Cl)C.[Cl-:21] 10=20;20,21=21
σ_P-O > σ^*_P-Cl CC[C@H]1CCC[C@@H]([C@@H]1[O:11][P:10]([O-])(Cl)(Cl)Cl)C.CC[C@H]1CCC[C@@H]([C@@H]1O[P:20]([O-])(Cl)(Cl)[Cl:21])C>>CC[C@H]1CCC[C@@H]([C@@H]1[O+:11])C.CC[C@H]1CCC[C@@H]([C@@H]1O[P:20]([O-])([P:10]([O-])(Cl)(Cl)Cl)(Cl)Cl)C.[Cl-:21] 10,11=10,20;20,21=21
10256

---

[H:38][C:19]1=[C:20]([C:21](=[N:1][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39].[H:26][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:24])[H:25])([H:2])[C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[H:37])([H:11])[O:5][P:12](=[O:13])([Cl:14])[Cl:15])([H:10])[C:16]([H:30])([H:31])[H:32])([H:28])[H:29])[H:27]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '24\tsigma\t6\t2; 3\tsigma\t4\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[O:23]P(=O)(Cl)Cl)C)CC.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@@H]([C@@H:23]([C@H:22]1CC)OP(=O)(Cl)Cl)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H:22]=[CH:21]CC[C@H](C)[C@H-:23]OP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10257

---

[H:38][C:19]1=[C:20]([C:21](=[N:1][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39].[H:26][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:24])[H:25])([H:2])[C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[H:37])([H:11])[O:5][P:12](=[O:13])([Cl:14])[Cl:15])([H:10])[C:16]([H:30])([H:31])[H:32])([H:28])[H:29])[H:27]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '33\tsigma\t17\t2; 3\tsigma\t6\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[O:23]P(=O)(Cl)Cl)C)CC.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21](C)[C@H:22]1[CH2:23]CC[C@@H]([C@@H]1OP(=O)(Cl)Cl)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[CH:21]=[C@H:22][C@H]([C@@H](C)CC[CH2-:23])OP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10257

---

[H:38][C:19]1=[C:20]([C:21](=[N:1][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39].[H:26][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:24])[H:25])([H:2])[C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[H:37])([H:11])[O:5][P:12](=[O:13])([Cl:14])[Cl:15])([H:10])[C:16]([H:30])([H:31])[H:32])([H:28])[H:29])[H:27]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '3\tsigma\t17\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[O:23]P(=O)(Cl)Cl)C)CC.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C C[CH2:21][C@H:20]1CCC[C@@H]([C@@H]1OP(=O)(Cl)Cl)C.C1=CC=[N:10]C=C1>>C[CH2-:21].C[C@H]1CCC[C@H:20]([C@H]1OP(=O)(Cl)Cl)[N+:10]2=CC=CC=C2 10=20;20,21=21
10257

---

[H:38][C:19]1=[C:20]([C:21](=[N:1][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39].[H:26][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:24])[H:25])([H:2])[C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[H:37])([H:11])[O:5][P:12](=[O:13])([Cl:14])[Cl:15])([H:10])[C:16]([H:30])([H:31])[H:32])([H:28])[H:29])[H:27]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '10\tsigma\t9\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[O:23]P(=O)(Cl)Cl)C)CC.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][C@@:21]1(CCC[C@@H]([C@H]1OP(=O)(Cl)Cl)CC)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@@-:21]([C@@H]1OP(=O)(Cl)Cl)C 10=20;20,21=21
10257

---

[H:38][C:19]1=[C:20]([C:21](=[N:1][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39].[H:26][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:24])[H:25])([H:2])[C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[H:37])([H:11])[O:5][P:12](=[O:13])([Cl:14])[Cl:15])([H:10])[C:16]([H:30])([H:31])[H:32])([H:28])[H:29])[H:27]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '18\tsigma\t17\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[O:23]P(=O)(Cl)Cl)C)CC.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C [CH3:20][CH2:21][C@H]1CCC[C@@H]([C@@H]1OP(=O)(Cl)Cl)C.C1=CC=[N:10]C=C1>>C[C@H]1CCC[C@@H]([C@H]1OP(=O)(Cl)Cl)[CH2-:21].[CH3:20][N+:10]1=CC=CC=C1 10=20;20,21=21
10257

---

[H:38][C:19]1=[C:20]([C:21](=[N:1][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39].[H:26][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:24])[H:25])([H:2])[C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[H:37])([H:11])[O:5][P:12](=[O:13])([Cl:14])[Cl:15])([H:10])[C:16]([H:30])([H:31])[H:32])([H:28])[H:29])[H:27]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '21\tsigma\t20\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[O:23]P(=O)(Cl)Cl)C)CC.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC[C@H]1CCC[C@@H]([C@@H]1OP(=O)(Cl)Cl)C.C1=[CH:21][CH:20]=[N:10]C=C1>>CC[C@H]1CCC[C@@H]([C@@H]1OP(=O)(Cl)Cl)C.[CH-:21]=CC=C[N+:10]#[CH:20] 10=20;20,21=21
10257

---

[H:38][C:19]1=[C:20]([C:21](=[N:1][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39].[H:26][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:24])[H:25])([H:2])[C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[H:37])([H:11])[O:5][P:12](=[O:13])([Cl:14])[Cl:15])([H:10])[C:16]([H:30])([H:31])[H:32])([H:28])[H:29])[H:27]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '24\tsigma\t6\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[O:23]P(=O)(Cl)Cl)C)CC.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH:21]1CC[C@@H]([C@@H]([C@H]1CC)OP(=O)(Cl)Cl)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1[CH-:21]CC[C@@H]([C@@H]1OP(=O)(Cl)Cl)C 10=20;20,21=21
10257

---

[H:38][C:19]1=[C:20]([C:21](=[N:1][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39].[H:26][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:24])[H:25])([H:2])[C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[H:37])([H:11])[O:5][P:12](=[O:13])([Cl:14])[Cl:15])([H:10])[C:16]([H:30])([H:31])[H:32])([H:28])[H:29])[H:27]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('6\tsigma\t7\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[O:23]P(=O)(Cl)Cl)C)CC.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1([CH2:10][CH2:11]C[C@@H]([C@@H:22]1[O:23]P(=O)(Cl)Cl)C)CC.C1=CC=NC=C1>>[H:20][CH2:10][C@@:21](=[C@@H:22][C@@H](C)C[CH2+:11])CC.C1=CC=NC=C1.[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10257

---

[H:38][C:19]1=[C:20]([C:21](=[N:1][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39].[H:26][C:7]1([C:8]([C@:9]([C@:4]([C@@:3]([C:6]1([H:24])[H:25])([H:2])[C:17]([H:33])([H:34])[C:18]([H:35])([H:36])[H:37])([H:11])[O:5][P:12](=[O:13])([Cl:14])[Cl:15])([H:10])[C:16]([H:30])([H:31])[H:32])([H:28])[H:29])[H:27]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('23\tpi\t22\t2; 1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[O:23]P(=O)(Cl)Cl)C)CC.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CCC[C@@H]([C@@H:22]1[O:23]P(=O)(Cl)Cl)C)CC.C1=CC=[N:12][CH:11]=[CH:10]1>>[H:20][CH:10]1C=CC=[N+:12]=[CH:11]1.CC[C@@:21]1=[C@@H:22][C@H](CCC1)C.[O-:23]P(=O)(Cl)Cl 10,11=10,20;12=11;20,21=21,22;22,23=23
10257

---

[H:38][C:19]1=[C:20]([C:21](=[N:1][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39].[H:26][C:7]1([C:6]([C@:3]([C@:4]([C@@:9]([C:8]1([H:28])[H:29])([H:10])[C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[H:34])([H:11])[O:5][P:12](=[O:13])([Cl:14])[Cl:15])([H:2])[C:18]([H:35])([H:36])[H:37])([H:24])[H:25])[H:27]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('8\tsigma\t9\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CCC[C@@H]([C@H:22]1[O:23]P(=O)(Cl)Cl)CC)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@@:21](=[C@H:22]1)C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CC[CH2:10][C@@H:11]([C@H:22]1[O:23]P(=O)(Cl)Cl)CC)C.C1=CC=NC=C1>>[H:20][CH2:10]CC[C@@:21](=[C@H:22][C@@H+:11]CC)C.C1=CC=NC=C1.[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10260

---

[H:38][C:19]1=[C:20]([C:21](=[N:1][C:22](=[C:23]1[H:42])[H:41])[H:40])[H:39].[H:10026][C:10007]1([C:10006]([C@:10003]([C@:10004]([C@@:10009]([C:10008]1([H:10028])[H:10029])([H:10010])[C:10016]([H:10030])([H:10031])[C:10017]([H:10032])([H:10033])[H:10034])([H:10011])[O:10005][P:10012](=[O:10013])([Cl:10014])[Cl:10015])([H:10002])[C:10018]([H:10035])([H:10036])[H:10037])([H:10024])[H:10025])[H:10027].[H:26][C:7]1([C:6]([C@:3]([C@:4]([C@@:9]([C:8]1([H:28])[H:29])([H:10])[C:16]([H:30])([H:31])[C:17]([H:32])([H:33])[H:34])([H:11])[O:5][P:12](=[O:13])([Cl:14])[Cl:15])([H:2])[C:18]([H:35])([H:36])[H:37])([H:24])[H:25])[H:27]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10018\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CCC[C@@H]([C@H:22]1[O:23]P(=O)(Cl)Cl)CC)C.CC[C@H]1CCC[C@@H]([C@@H]1OP(=O)(Cl)Cl)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@@:21](=[C@H:22]1)C.CC[C@H]1CCC[C@@H]([C@@H]1OP(=O)(Cl)Cl)C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1(CCC[C@@H]([C@H:22]1[O:23]P(=O)(Cl)Cl)CC)C.CC[C@H]1CCC[C@@H:10]([C@@H]1OP(=O)(Cl)Cl)[CH3:11].C1=CC=NC=C1>>[H][C@:10]1(CCC[C@@H]([C@H]1OP(=O)(Cl)Cl)CC)[H:20].[CH3+:11].CC[C@H]1CCC[C@@:21](=[C@H:22]1)C.C1=CC=NC=C1.[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10261

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '25\tpi\t24\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@H]1[C@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
n_N > π^*_C=C CC[C@H]1CCC[C@@H]([C@@H]1[O@H+]P([O-])(Cl)(Cl)Cl)C.C1=CC=[N:10][CH:21]=[CH:20]1>>CC[C@H]1CCC[C@@H]([C@@H]1[O@H+]P([O-])(Cl)(Cl)Cl)C.[CH-:21]1[CH:20]2[N+:10]1=CC=C2 10=20;20,21=21
10262

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('37\tsigma\t15\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@H]1[C@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@H]1CCC[C@@H]([C@H]1[O@+:21]([H:20])P([O-])(Cl)(Cl)Cl)CC.C1=CC=NC=C1>>[H:20][H:10].CC[C@H]1CCC[C@@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)[CH2+:11].C1=CC=NC=C1 10,11=10,20;20,21=21
10262

---

[H:26][C:7]1([C:8]([C@@:9]([C@:13]([C@@:4]([C:6]1([H:24])[H:25])([H:5])[C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])([H:14])[O:3][H:30])([H:12])[C:15]([H:31])([H:32])[H:33])([H:28])[H:29])[H:27].[O:10]=[P:11]([Cl:16])([Cl:17])[Cl:18]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '2\tsigma\t4\t2')
n_O > π^*_P=O CC[C@H]1CCC[C@H]([C@@H]1[OH:10])C.[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H]1CCC[C@H]([C@@H]1[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)C 10=20;20,21=21
n_O > σ^*_C-C C[CH2:20][C@H:21]1CCC[C@H]([C@@H]1[OH:10])C.O=P(Cl)(Cl)Cl>>C[CH2:20][OH+:10][C@@H]1[C@@H-:21]CCC[C@H]1C.O=P(Cl)(Cl)Cl 10=20;20,21=21
10265

---

[H:26][C:7]1([C:8]([C@@:9]([C@:13]([C@@:4]([C:6]1([H:24])[H:25])([H:5])[C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])([H:14])[O:3][H:30])([H:12])[C:15]([H:31])([H:32])[H:33])([H:28])[H:29])[H:27].[O:10]=[P:11]([Cl:16])([Cl:17])[Cl:18]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2; 6\tsigma\t7\t2')
n_O > π^*_P=O CC[C@H]1CCC[C@H]([C@@H]1[OH:10])C.[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H]1CCC[C@H]([C@@H]1[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1([CH2:22][CH2:23]C[C@H]([C@@H]1[OH:10])C)CC.O=P(Cl)(Cl)Cl>>[H:20][OH+:10][C@@H]([C@H](C)C[CH2-:23])[C@:21](=[CH2:22])CC.O=P(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10265

---

[H:26][C:7]1([C:8]([C@@:9]([C@:13]([C@@:4]([C:6]1([H:24])[H:25])([H:5])[C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])([H:14])[O:3][H:30])([H:12])[C:15]([H:31])([H:32])[H:33])([H:28])[H:29])[H:27].[O:10]=[P:11]([Cl:16])([Cl:17])[Cl:18]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '31\tsigma\t15\t2; 9\tsigma\t8\t2')
n_O > π^*_P=O CC[C@H]1CCC[C@H]([C@@H]1[OH:10])C.[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H]1CCC[C@H]([C@@H]1[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22]1[CH2:23]CC[C@@H]([C@H]1[OH:10])CC.O=P(Cl)(Cl)Cl>>[H:20][OH+:10][C@@H]([C@H:22]=[CH2:21])[C@@H](CC)CC[CH2-:23].O=P(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10265

---

[H:26][C:7]1([C:8]([C@@:9]([C@:13]([C@@:4]([C:6]1([H:24])[H:25])([H:5])[C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])([H:14])[O:3][H:30])([H:12])[C:15]([H:31])([H:32])[H:33])([H:28])[H:29])[H:27].[O:10]=[P:11]([Cl:16])([Cl:17])[Cl:18]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '9\tsigma\t12\t2')
n_O > π^*_P=O CC[C@H]1CCC[C@H]([C@@H]1[OH:10])C.[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H]1CCC[C@H]([C@@H]1[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)C 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@:20]1(CCC[C@@H]([C@H]1[OH:10])CC)C.O=P(Cl)(Cl)Cl>>[H-:21].CC[C@H]1CCC[C@@:20]2([C@@H]1[OH+:10]2)C.O=P(Cl)(Cl)Cl 10=20;20,21=21
10265

---

[H:26][C:7]1([C:8]([C@@:9]([C@:13]([C@@:4]([C:6]1([H:24])[H:25])([H:5])[C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])([H:14])[O:3][H:30])([H:12])[C:15]([H:31])([H:32])[H:33])([H:28])[H:29])[H:27].[O:10]=[P:11]([Cl:16])([Cl:17])[Cl:18]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '12\tsigma\t9\t2')
n_O > π^*_P=O CC[C@H]1CCC[C@H]([C@@H]1[OH:10])C.[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H]1CCC[C@H]([C@@H]1[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)C 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21]1(CCC[C@@H]([C@H]1[OH:10])CC)C.O=P(Cl)(Cl)Cl>>[H:20][OH+:10][C@@H]1[C@H](CCC[C@-:21]1C)CC.O=P(Cl)(Cl)Cl 10=20;20,21=21
10265

---

[H:26][C:7]1([C:8]([C@@:9]([C@:13]([C@@:4]([C:6]1([H:24])[H:25])([H:5])[C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])([H:14])[O:3][H:30])([H:12])[C:15]([H:31])([H:32])[H:33])([H:28])[H:29])[H:27].[O:10]=[P:11]([Cl:16])([Cl:17])[Cl:18]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '13\tsigma\t9\t2')
n_O > π^*_P=O CC[C@H]1CCC[C@H]([C@@H]1[OH:10])C.[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H]1CCC[C@H]([C@@H]1[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)C 10=20;20,21=21
n_O > σ^*_C-C CC[C@H]1CCC[C@H:21]([C@@H:20]1[OH:10])C.O=P(Cl)(Cl)Cl>>CC[C@@H](CCC[C@@H-:21]C)[C@@H:20]=[OH+:10].O=P(Cl)(Cl)Cl 10=20;20,21=21
10265

---

[H:26][C:7]1([C:8]([C@@:9]([C@:13]([C@@:4]([C:6]1([H:24])[H:25])([H:5])[C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])([H:14])[O:3][H:30])([H:12])[C:15]([H:31])([H:32])[H:33])([H:28])[H:29])[H:27].[O:10]=[P:11]([Cl:16])([Cl:17])[Cl:18]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '12\tsigma\t9\t2; 13\tsigma\t4\t2')
n_O > π^*_P=O CC[C@H]1CCC[C@H]([C@@H]1[OH:10])C.[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H]1CCC[C@H]([C@@H]1[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)C 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(CCC[C@@H:23]([C@H:22]1[OH:10])CC)C.O=P(Cl)(Cl)Cl>>[H:20][OH+:10][C@@H:22]=[C@:21](C)CCC[C@@H-:23]CC.O=P(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10265

---

[H:26][C:7]1([C:8]([C@@:9]([C@:13]([C@@:4]([C:6]1([H:24])[H:25])([H:5])[C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])([H:14])[O:3][H:30])([H:12])[C:15]([H:31])([H:32])[H:33])([H:28])[H:29])[H:27].[O:10]=[P:11]([Cl:16])([Cl:17])[Cl:18]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsigma\t13\t2', '11\tpi\t10\t2')
n_O > π^*_P=O CC[C@H]1CCC[C@H]([C@@H]1[OH:10])C.[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H]1CCC[C@H]([C@@H]1[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)C 10=20;20,21=21
σ_O-C > π^*_P=O CC[C@H]1CCC[C@H]([C@@H:11]1[OH:10])C.[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H]1CCC[C@H]([C@H+:11]1)C.[OH:10][P:20]([O-:21])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10265

---

[H:26][C:7]1([C:8]([C@@:9]([C@:13]([C@@:4]([C:6]1([H:24])[H:25])([H:5])[C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])([H:14])[O:3][H:30])([H:12])[C:15]([H:31])([H:32])[H:33])([H:28])[H:29])[H:27].[O:10]=[P:11]([Cl:16])([Cl:17])[Cl:18]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('15\tsigma\t9\t2', '11\tpi\t10\t2')
n_O > π^*_P=O CC[C@H]1CCC[C@H]([C@@H]1[OH:10])C.[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H]1CCC[C@H]([C@@H]1[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)C 10=20;20,21=21
σ_C-C > π^*_P=O CC[C@H]1CCC[C@H:11]([C@@H]1O)[CH3:10].[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H]1CCC[C@@H+:11][C@@H]1O.[CH3:10][P:20]([O-:21])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10265

---

[H:26][C:7]1([C:8]([C@@:9]([C@:13]([C@@:4]([C:6]1([H:24])[H:25])([H:5])[C:2]([H:22])([H:23])[C:1]([H:19])([H:20])[H:21])([H:14])[O:3][H:30])([H:12])[C:15]([H:31])([H:32])[H:33])([H:28])[H:29])[H:27].[O:10010]=[P:10011]([Cl:10016])([Cl:10017])[Cl:10018].[O:10]=[P:11]([Cl:16])([Cl:17])[Cl:18]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('10010\tsp2\tNone\t2', '11\tpi\t10\t2')
n_O > π^*_P=O CC[C@H]1CCC[C@H]([C@@H]1[OH:10])C.O=P(Cl)(Cl)Cl.[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H]1CCC[C@H]([C@@H]1[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)C.O=P(Cl)(Cl)Cl 10=20;20,21=21
n_O > π^*_P=O CC[C@H]1CCC[C@H]([C@@H]1O)C.[O:10]=P(Cl)(Cl)Cl.[O:21]=[P:20](Cl)(Cl)Cl>>CC[C@H]1CCC[C@H]([C@@H]1O)C.[O-:21][P:20]([O+:10]=P(Cl)(Cl)Cl)(Cl)(Cl)Cl 10=20;20,21=21
10267

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '4\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1[C@@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
n_N > σ^*_C-H [H:21][C@@:20]1([C@@H](CCC[C@@H]1CC)C)[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H-:21].CC[C@H]1CCC[C@H]([C@@:20]1([N+:10]2=CC=CC=C2)[O@@H+]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
10268

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '37\tsigma\t15\t2; 6\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1[C@@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@@:22]1(CCC[C@@H]([C@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)CC)[H:23].C1=CC=[N:10]C=C1>>[H-:23].[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@@:22](=[CH2:21])[C@@H]1[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10268

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1[C@@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
n_N > σ^*_C-C CC[C@H]1[CH2:20][CH2:21]C[C@H]([C@@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)C.C1=CC=[N:10]C=C1>>CC[C@@H]([CH2:20][N+:10]1=CC=CC=C1)[C@H]([C@H](C)C[CH2-:21])[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10268

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '12\tsigma\t11\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1[C@@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
n_N > σ^*_H-C [H:20][C@@:21]1(CCC[C@H]([C@@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)C)CC.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@-:21]1CCC[C@H]([C@@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
10268

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '22\tsigma\t41\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1[C@@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=CC=C[N:10]=C1.CC[C@H]1CCC[C@H]([C@@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)C>>[H-:21].CC[C@H]1CCC[C@H]([C@@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)C.C1=C[N+:10]2=C[C:20]2=C1 10=20;20,21=21
10268

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '22\tpi\t21\t2; 25\tsigma\t44\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1[C@@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
n_N > π^*_C=C > σ^*_C-H [H:23][C:22]1=C[N:10]=C[CH:20]=[CH:21]1.CC[C@H]1CCC[C@H]([C@@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)C>>[H-:23].CC[C@H]1CCC[C@H]([C@@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)C.[CH:21]1=[C:22]=C[N+:10]2=C[CH:20]21 10=20;20,21=21,22;22,23=23
10268

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t10\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1[C@@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([C@H]1[C@@H](CC[CH2:11][C@@H:10]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H][C@@:10]([H:20])(CC)[C@H]([C@H](C)CC[CH2+:11])[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10268

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('16\tsigma\t17\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1[C@@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
σ_P-O > σ^*_H-O [H:20][O@+:21]([C@H]1[C@@H](CCC[C@@H]1CC)C)[P:10]([O-:11])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][P:10]([O:21][C@H]1[C@@H](CCC[C@@H]1CC)C)(Cl)(Cl)Cl.C1=CC=NC=C1.[O:11] 10,11=10,20;20,21=21
10268

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('40\tsigma\t21\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1[C@@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CC=NC=C1.[H:20][O@+:21]([C@H]1[C@@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl>>[H:10][H:20].CC[C@H]1CCC[C@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C.C1=CN=CC=[C+:11]1 10,11=10,20;20,21=21
10268

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('44\tsigma\t25\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@H]1[C@@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CN=CC=C1.[H:20][O@+:21]([C@H]1[C@@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl>>[H:10][H:20].CC[C@H]1CCC[C@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C.C1=C[C+:11]=CN=C1 10,11=10,20;20,21=21
10268

---

[H:26][C:9]1([C:10]([C@@:11]([C@:13]([C@@:6]([C:8]1([H:24])[H:25])([H:7])[C:5]([H:22])([H:23])[C:4]([H:19])([H:20])[H:21])([H:14])[O:15][P:1]([O-:2])([Cl:16])([Cl:17])[Cl:3])([H:12])[C:18]([H:30])([H:31])[H:32])([H:28])[H:29])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '28\tsigma\t10\t2; 9\tsigma\t26\t2')
n_O > σ^*_P-Cl CC[C@H]1CCC[C@H]([C@@H]1O[P:20]([O-:10])(Cl)(Cl)[Cl:21])C>>CC[C@H]1CCC[C@H]([C@@H]1O[P:20](=[O:10])(Cl)Cl)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1C[C@@H]([C@H]([C@@H]([CH:21]1[H:20])C)OP([O-:10])(Cl)(Cl)Cl)CC>>[H-:23].[H:20][O:10]P(O[C@H]1[C@@H]([CH:21]=[CH:22]C[C@@H]1CC)C)(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10271

---

[H:26][C:9]1([C:10]([C@@:11]([C@:13]([C@@:6]([C:8]1([H:24])[H:25])([H:7])[C:5]([H:22])([H:23])[C:4]([H:19])([H:20])[H:21])([H:14])[O:15][P:1]([O-:2])([Cl:16])([Cl:17])[Cl:3])([H:12])[C:18]([H:30])([H:31])[H:32])([H:28])[H:29])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('8\tsigma\t24\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl CC[C@H]1CCC[C@H]([C@@H]1O[P:20]([O-:10])(Cl)(Cl)[Cl:21])C>>CC[C@H]1CCC[C@H]([C@@H]1O[P:20](=[O:10])(Cl)Cl)C.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_P-Cl [H:11][CH:10]1CC[C@H]([C@@H]([C@H]1CC)O[P:20]([O-])(Cl)(Cl)[Cl:21])C>>[H+:11].CC[C@H]1[CH:10]2CC[C@H]([C@@H]1O[P:20]2([O-])(Cl)Cl)C.[Cl-:21] 10,11=10,20;20,21=21
10271

---

[H:10026][C:10009]1([C:10010]([C@@:10011]([C@:10013]([C@@:10006]([C:10008]1([H:10024])[H:10025])([H:10007])[C:10005]([H:10022])([H:10023])[C:10004]([H:10019])([H:10020])[H:10021])([H:10014])[O:10015][P:10001]([O-:10002])([Cl:10016])([Cl:10017])[Cl:10003])([H:10012])[C:10018]([H:10030])([H:10031])[H:10032])([H:10028])[H:10029])[H:10027].[H:26][C:9]1([C:10]([C@@:11]([C@:13]([C@@:6]([C:8]1([H:24])[H:25])([H:7])[C:5]([H:22])([H:23])[C:4]([H:19])([H:20])[H:21])([H:14])[O:15][P:1]([O-:2])([Cl:16])([Cl:17])[Cl:3])([H:12])[C:18]([H:30])([H:31])[H:32])([H:28])[H:29])[H:27]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_P-Cl CC[C@H]1CCC[C@H]([C@@H]1OP([O-])(Cl)(Cl)Cl)C.CC[C@H]1CCC[C@H]([C@@H]1O[P:20]([O-:10])(Cl)(Cl)[Cl:21])C>>CC[C@H]1CCC[C@H]([C@@H]1O[P:20](=[O:10])(Cl)Cl)C.CC[C@H]1CCC[C@H]([C@@H]1OP([O-])(Cl)(Cl)Cl)C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_O-P CC[C@H]1CCC[C@H]([C@@H]1O[P:21]([O-:20])(Cl)(Cl)Cl)C.CC[C@H]1CCC[C@H]([C@@H]1OP([O-:10])(Cl)(Cl)Cl)C>>CC[C@H]1CCC[C@H]([C@@H]1O[P-:21](Cl)(Cl)Cl)C.CC[C@H]1CCC[C@H]([C@@H]1OP([O:10][O-:20])(Cl)(Cl)Cl)C 10=20;20,21=21
10272

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '5\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@H]1[C@@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
n_N > σ^*_H-C [H:20][C@@:21]1([C@@H](CCC[C@@H]1CC)C)[O@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@H]([C@@-:21]1[O@H+]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
10274

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '13\tsigma\t11\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@H]1[C@@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
n_N > σ^*_C-C C[CH2:20][C@H:21]1CCC[C@H]([C@@H]1[O@H+]P([O-])(Cl)(Cl)Cl)C.C1=CC=[N:10]C=C1>>C[CH2:20][N+:10]1=CC=CC=C1.C[C@@H]1CCC[C@H-:21][C@H]1[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10274

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '24\tpi\t25\t2; 21\tpi\t22\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@H]1[C@@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
n_N > π^*_C=C > π^*_C=C CC[C@H]1CCC[C@H]([C@@H]1[O@H+]P([O-])(Cl)(Cl)Cl)C.[CH:22]1=[CH:23]C=[N:10][CH:20]=[CH:21]1>>CC[C@H]1CCC[C@H]([C@@H]1[O@H+]P([O-])(Cl)(Cl)Cl)C.[CH-:23]1[CH:22]=[CH:21][CH:20]=[N+:10]=C1 10=20;20,21=21,22;22,23=23
10274

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '22\tpi\t21\t2; 25\tpi\t24\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@H]1[C@@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
n_N > π^*_C=C > π^*_C=C CC[C@H]1CCC[C@H]([C@@H]1[O@H+]P([O-])(Cl)(Cl)Cl)C.[CH:21]1=[CH:20]C=[N:10][CH:23]=[CH:22]1>>CC[C@H]1CCC[C@H]([C@@H]1[O@H+]P([O-])(Cl)(Cl)Cl)C.[CH-:23]1[CH:22]=[CH:21][CH:20]2[N+:10]1=C2 10=20;20,21=21,22;22,23=23
10274

---

[H:40][C:21]1=[C:22]([C:23](=[N:3][C:24](=[C:25]1[H:44])[H:43])[H:42])[H:41].[H:28][C:9]1([C:8]([C@@:6]([C@:4]([C@@:11]([C:10]1([H:30])[H:31])([H:12])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[H:36])([H:5])[O@+:1]([H:2])[P:16]([O-:17])([Cl:18])([Cl:19])[Cl:20])([H:7])[C:15]([H:37])([H:38])[H:39])([H:26])[H:27])[H:29]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('12\tsigma\t11\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@H]1[C@@H](CCC[C@@H]1CC)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C@H]1CCC[C@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@@:11]1(CCC[C@H]([C@@H]1[O@+:21]([H:20])P([O-])(Cl)(Cl)Cl)C)CC.C1=CC=NC=C1>>[H:10][H:20].CC[C@+:11]1CCC[C@H]([C@@H]1[O:21]P([O-])(Cl)(Cl)Cl)C.C1=CC=NC=C1 10,11=10,20;20,21=21
10274

---

[H:20][C:5]1([C:6]([C@@:7]([C@:2]([C:4]1([H:18])[H:19])([C:1]([H:15])([H:16])[H:17])[O:3][H:25])([H:8])[O:9][H:24])([H:22])[H:23])[H:21].[O:10]=[P:11]([Cl:12])([Cl:13])[Cl:14]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '1\tsigma\t15\t2')
n_O > π^*_P=O C[C@]1(CCC[C@H]1O)[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>C[C@]1(CCC[C@H]1O)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@]1(CCC[C@H]1O)[OH:10].O=P(Cl)(Cl)Cl>>[H-:21].C1C[C@H]([C@]2(C1)[CH2:20][OH+:10]2)O.O=P(Cl)(Cl)Cl 10=20;20,21=21
10277

---

[H:20][C:5]1([C:6]([C@@:7]([C@:2]([C:4]1([H:18])[H:19])([C:1]([H:15])([H:16])[H:17])[O:3][H:25])([H:8])[O:9][H:24])([H:22])[H:23])[H:21].[O:10]=[P:11]([Cl:12])([Cl:13])[Cl:14]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '18\tsigma\t4\t2')
n_O > π^*_P=O C[C@]1(CCC[C@H]1O)[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>C[C@]1(CCC[C@H]1O)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC[C@H]([C@]1(C)[OH:10])O.O=P(Cl)(Cl)Cl>>[H:20][OH+:10][C@@]1([CH-:21]CC[C@H]1O)C.O=P(Cl)(Cl)Cl 10=20;20,21=21
10277

---

[H:20][C:5]1([C:6]([C@@:7]([C@:2]([C:4]1([H:18])[H:19])([C:1]([H:15])([H:16])[H:17])[O:3][H:25])([H:8])[O:9][H:24])([H:22])[H:23])[H:21].[O:10]=[P:11]([Cl:12])([Cl:13])[Cl:14]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '22\tsigma\t6\t2')
n_O > π^*_P=O C[C@]1(CCC[C@H]1O)[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>C[C@]1(CCC[C@H]1O)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CC[C@@]([C@@H]1O)(C)[OH:10].O=P(Cl)(Cl)Cl>>[H:20][OH+:10][C@@]1(CC[CH-:21][C@H]1O)C.O=P(Cl)(Cl)Cl 10=20;20,21=21
10277

---

[H:20][C:5]1([C:6]([C@@:7]([C@:2]([C:4]1([H:18])[H:19])([C:1]([H:15])([H:16])[H:17])[O:3][H:25])([H:8])[O:9][H:24])([H:22])[H:23])[H:21].[O:10]=[P:11]([Cl:12])([Cl:13])[Cl:14]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('20\tsigma\t5\t2', '11\tpi\t10\t2')
n_O > π^*_P=O C[C@]1(CCC[C@H]1O)[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>C[C@]1(CCC[C@H]1O)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > π^*_P=O [H:10][CH:11]1C[C@H]([C@](C1)(C)O)O.[O:21]=[P:20](Cl)(Cl)Cl>>[H:10][P:20]([O-:21])(Cl)(Cl)Cl.C[C@]1(C[CH+:11]C[C@H]1O)O 10,11=10,20;20,21=21
10277

---

[H:20][C:5]1([C:6]([C@@:7]([C@:2]([C:4]1([H:18])[H:19])([C:1]([H:15])([H:16])[H:17])[O:3][H:25])([H:8])[O:9][H:24])([H:22])[H:23])[H:21].[O:10010]=[P:10011]([Cl:10012])([Cl:10013])[Cl:10014].[O:10]=[P:11]([Cl:12])([Cl:13])[Cl:14]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('10010\tsp2\tNone\t2', '11\tpi\t10\t2')
n_O > π^*_P=O C[C@]1(CCC[C@H]1O)[OH:10].O=P(Cl)(Cl)Cl.[O:21]=[P:20](Cl)(Cl)Cl>>C[C@]1(CCC[C@H]1O)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl.O=P(Cl)(Cl)Cl 10=20;20,21=21
n_O > π^*_P=O C[C@]1(CCC[C@H]1O)O.[O:10]=P(Cl)(Cl)Cl.[O:21]=[P:20](Cl)(Cl)Cl>>C[C@]1(CCC[C@H]1O)O.[O-:21][P:20]([O+:10]=P(Cl)(Cl)Cl)(Cl)(Cl)Cl 10=20;20,21=21
10279

---

[H:20][C:5]1([C:6]([C@@:7]([C@:2]([C:4]1([H:18])[H:19])([C:1]([H:15])([H:16])[H:17])[O:3][H:25])([H:8])[O:9][H:24])([H:22])[H:23])[H:21].[O:10010]=[P:10011]([Cl:10012])([Cl:10013])[Cl:10014].[O:10]=[P:11]([Cl:12])([Cl:13])[Cl:14]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('10011\tpi\t10010\t2', '11\tpi\t10\t2')
n_O > π^*_P=O C[C@]1(CCC[C@H]1O)[OH:10].O=P(Cl)(Cl)Cl.[O:21]=[P:20](Cl)(Cl)Cl>>C[C@]1(CCC[C@H]1O)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl.O=P(Cl)(Cl)Cl 10=20;20,21=21
π_P=O > π^*_P=O C[C@]1(CCC[C@H]1O)O.[O:11]=[P:10](Cl)(Cl)Cl.[O:21]=[P:20](Cl)(Cl)Cl>>C[C@]1(CCC[C@H]1O)O.[O-:21][P:20]([P:10]([O+:11])(Cl)(Cl)Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21
10279

---

[H:20][C:5]1([C:6]([C@@:7]([C@:2]([C:4]1([H:18])[H:19])([C:1]([H:15])([H:16])[H:17])[O:9][H:25])([H:8])[O:3][H:24])([H:22])[H:23])[H:21].[O:10]=[P:11]([Cl:12])([Cl:13])[Cl:14]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '4\tsigma\t18\t2')
n_O > π^*_P=O C[C@]1(CCC[C@H]1[OH:10])O.[O:21]=[P:20](Cl)(Cl)Cl>>C[C@]1(CCC[C@H]1[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)O 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC[C@H]([C@]1(C)O)[OH:10].O=P(Cl)(Cl)Cl>>[H-:21].C[C@]1([CH:20]2CC[C@H]1[OH+:10]2)O.O=P(Cl)(Cl)Cl 10=20;20,21=21
10280

---

[H:20][C:5]1([C:6]([C@@:7]([C@:2]([C:4]1([H:18])[H:19])([C:1]([H:15])([H:16])[H:17])[O:3][H:25])([H:8])[O:9][H:24])([H:22])[H:23])[H:21].[O:10]=[P:11]([Cl:12])([Cl:13])[Cl:14]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('2\tsigma\t1\t2', '11\tpi\t10\t2')
n_O > π^*_P=O C[C@]1(CCC[C@H]1O)[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>C[C@]1(CCC[C@H]1O)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > π^*_P=O [CH3:11][C@:10]1(CCC[C@H]1O)O.[O:21]=[P:20](Cl)(Cl)Cl>>[CH3+:11].C1C[C@H]([C@:10](C1)(O)[P:20]([O-:21])(Cl)(Cl)Cl)O 10,11=10,20;20,21=21
10282

---

[H:20][C:5]1([C:6]([C@@:7]([C@:2]([C:4]1([H:18])[H:19])([C:1]([H:15])([H:16])[H:17])[O:3][H:25])([H:8])[O:9][H:24])([H:22])[H:23])[H:21].[O:10]=[P:11]([Cl:12])([Cl:13])[Cl:14]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('5\tsigma\t6\t2', '11\tpi\t10\t2')
n_O > π^*_P=O C[C@]1(CCC[C@H]1O)[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>C[C@]1(CCC[C@H]1O)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > π^*_P=O C[C@]1(C[CH2:10][CH2:11][C@H]1O)O.[O:21]=[P:20](Cl)(Cl)Cl>>C[C@@](C[CH2:10][P:20]([O-:21])(Cl)(Cl)Cl)([C@@H]([CH2+:11])O)O 10,11=10,20;20,21=21
10282

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '1\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_O-C C[C@:21]1(CCC[C@H]1O)[O@@H+:20]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>C[C@-:21]1CCC[C@H]1O.C1=CC=[N+:10](C=C1)[O@H+:20]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10287

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '7\tsigma\t6\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C C[C@]1(C[CH2:21][CH2:20][C@H]1O)[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>C[C@@](C[CH2-:21])([C@@H]([CH2:20][N+:10]1=CC=CC=C1)O)[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10287

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '8\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C C[C@]1(CC[CH2:21][C@H:20]1O)[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>C[C@@](CC[CH2-:21])([C@H:20]([N+:10]1=CC=CC=C1)O)[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10287

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10\tsigma\t28\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_O-H [H:21][O:20][C@@H]1CCC[C@@]1(C)[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H-:21].C[C@]1(CCC[C@H]1[O:20][N+:10]2=CC=CC=C2)[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10287

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '35\tsigma\t20\t2; 21\tsigma\t17\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=CC=[N:10]1.C[C@]1(CCC[C@H]1O)[O@@H+]P([O-])(Cl)(Cl)Cl>>[H:20][N+:10](=CC=[CH-:23])[C:21]#[CH:22].C[C@]1(CCC[C@H]1O)[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10287

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '26\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21]1CC[C@@]([C@@H]1O)(C)[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CC[CH-:21][C@H]1O)[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10287

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t8\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@:11]1(CCC[C@@]1(C)[O@@+:21]([H:20])P([O-])(Cl)(Cl)Cl)O.C1=CC=NC=C1>>[H:20][H:10].C[C@]1(CCC[C@+:11]1O)[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10287

---

[H:20][C:7]1([C:8]([C@@:9]([C@:5]([C:6]1([H:18])[H:19])([C:4]([H:15])([H:16])[H:17])[O:12][P:1]([O-:2])([Cl:13])([Cl:14])[Cl:3])([H:10])[O:11][H:24])([H:22])[H:23])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t4\t2; 5\tsigma\t9\t2')
n_O > σ^*_P-Cl C[C@]1(CCC[C@H]1O)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C[C@]1(CCC[C@H]1O)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@:22]1(CCC[C@H:23]1O)OP([O-:10])(Cl)(Cl)Cl>>[H:20][O:10]P(O[C@@:22](=[CH2:21])CCC[C@@H-:23]O)(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10290

---

[H:20][C:7]1([C:8]([C@@:9]([C@:5]([C:6]1([H:18])[H:19])([C:4]([H:15])([H:16])[H:17])[O:12][P:1]([O-:2])([Cl:13])([Cl:14])[Cl:3])([H:10])[O:11][H:24])([H:22])[H:23])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_P-Cl C[C@]1(CCC[C@H]1O)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C[C@]1(CCC[C@H]1O)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@]1(C[CH2:20][CH2:21][C@H]1O)OP([O-:10])(Cl)(Cl)Cl>>C[C@@]1(C[CH2:20][O:10]P(O1)(Cl)(Cl)Cl)[C@@H]([CH2-:21])O 10=20;20,21=21
10290

---

[H:20][C:7]1([C:8]([C@@:9]([C@:5]([C:6]1([H:18])[H:19])([C:4]([H:15])([H:16])[H:17])[O:12][P:1]([O-:2])([Cl:13])([Cl:14])[Cl:3])([H:10])[O:11][H:24])([H:22])[H:23])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t22\t2')
n_O > σ^*_P-Cl C[C@]1(CCC[C@H]1O)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C[C@]1(CCC[C@H]1O)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC[C@@]([C@@H]1O)(C)OP([O-:10])(Cl)(Cl)Cl>>[H-:21].C[C@@]12CC[CH:20]([C@H]1O)[O:10]P(O2)(Cl)(Cl)Cl 10=20;20,21=21
10290

---

[H:20][C:7]1([C:8]([C@@:9]([C@:5]([C:6]1([H:18])[H:19])([C:4]([H:15])([H:16])[H:17])[O:12][P:1]([O-:2])([Cl:13])([Cl:14])[Cl:3])([H:10])[O:11][H:24])([H:22])[H:23])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl C[C@]1(CCC[C@H]1O)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C[C@]1(CCC[C@H]1O)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_P-Cl [H:11][CH:10]1C[C@H]([C@](C1)(C)O[P:20]([O-])(Cl)(Cl)[Cl:21])O>>[H+:11].C[C@@]12C[CH:10](C[C@H]1O)[P:20](O2)([O-])(Cl)Cl.[Cl-:21] 10,11=10,20;20,21=21
10290

---

[H:20][C:7]1([C:8]([C@@:9]([C@:5]([C:6]1([H:18])[H:19])([C:4]([H:15])([H:16])[H:17])[O:12][P:1]([O-:2])([Cl:13])([Cl:14])[Cl:3])([H:10])[O:11][H:24])([H:22])[H:23])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl C[C@]1(CCC[C@H]1O)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C[C@]1(CCC[C@H]1O)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_P-Cl [H:10][C@:11]1(CCC[C@@]1(C)O[P:20]([O-])(Cl)(Cl)[Cl:21])O>>[H:10][P:20]([O-])(O[C@@]1(CCC[C@+:11]1O)C)(Cl)Cl.[Cl-:21] 10,11=10,20;20,21=21
10290

---

[H:20][C:7]1([C:8]([C@@:9]([C@:5]([C:6]1([H:18])[H:19])([C:4]([H:15])([H:16])[H:17])[O:12][P:1]([O-:2])([Cl:13])([Cl:14])[Cl:3])([H:10])[O:11][H:24])([H:22])[H:23])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t24\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl C[C@]1(CCC[C@H]1O)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C[C@]1(CCC[C@H]1O)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
σ_O-H > σ^*_P-Cl [H:11][O:10][C@@H]1CCC[C@@]1(C)O[P:20]([O-])(Cl)(Cl)[Cl:21]>>[H+:11].C[C@@]12CCC[C@H]1[O:10][P:20](O2)([O-])(Cl)Cl.[Cl-:21] 10,11=10,20;20,21=21
10290

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:22][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:21])([C:10]([H:26])([H:27])[H:28])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:9])[O:15][H:29])([H:24])[H:25])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '2\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@H]([C@:22]1(C)[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@:22]1=[CH:21]CC[C@H]1O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH:21]1CC[C@H]([C@]1(C)OP(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1([CH-:21]CC[C@H]1O)OP(=O)(Cl)Cl 10=20;20,21=21
10293

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:22][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:21])([C:10]([H:26])([H:27])[H:28])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:9])[O:15][H:29])([H:24])[H:25])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '3\tsigma\t2\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@H]([C@:22]1(C)[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@:22]1=[CH:21]CC[C@H]1O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][CH:20]1CC[C@H]([C@]1(C)OP(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H-:21].C[C@]1([CH:20](CC[C@H]1O)[N+:10]2=CC=CC=C2)OP(=O)(Cl)Cl 10=20;20,21=21
10293

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:22][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:21])([C:10]([H:26])([H:27])[H:28])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:9])[O:15][H:29])([H:24])[H:25])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '8\tsigma\t15\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@H]([C@:22]1(C)[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@:22]1=[CH:21]CC[C@H]1O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-O C[C@]1(CCC[C@H:20]1[OH:21])OP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>C[C@]1(CCC[C@@H:20]1[N+:10]2=CC=CC=C2)OP(=O)(Cl)Cl.[OH-:21] 10=20;20,21=21
10293

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:22][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:21])([C:10]([H:26])([H:27])[H:28])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:9])[O:15][H:29])([H:24])[H:25])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '34\tsigma\t20\t2; 16\tpi\t17\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@H]([C@:22]1(C)[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@:22]1=[CH:21]CC[C@H]1O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=C[N:10]=C[CH:23]=[CH:22]1.C[C@]1(CCC[C@H]1O)OP(=O)(Cl)Cl>>[H:20][N+:10]1=C[CH-:23][CH:22]=[C:21]=C1.C[C@]1(CCC[C@H]1O)OP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10293

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:22][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:21])([C:10]([H:26])([H:27])[H:28])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:9])[O:15][H:29])([H:24])[H:25])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '19\tpi\t20\t2; 16\tsigma\t30\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@H]([C@:22]1(C)[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@:22]1=[CH:21]CC[C@H]1O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > π^*_C=C > σ^*_C-H [H:23][C:22]1=CC=[N:10][CH:20]=[CH:21]1.C[C@]1(CCC[C@H]1O)OP(=O)(Cl)Cl>>[H-:23].C[C@]1(CCC[C@H]1O)OP(=O)(Cl)Cl.C1=[C:22]=[CH:21][CH:20]=[N+:10]=C1 10=20;20,21=21,22;22,23=23
10293

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:22][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:21])([C:10]([H:26])([H:27])[H:28])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:9])[O:15][H:29])([H:24])[H:25])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '17\tpi\t16\t2; 20\tsigma\t34\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@H]([C@:22]1(C)[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@:22]1=[CH:21]CC[C@H]1O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > π^*_C=C > σ^*_C-H [H:23][C:22]1=C[N:10]=C[CH:20]=[CH:21]1.C[C@]1(CCC[C@H]1O)OP(=O)(Cl)Cl>>[H-:23].C[C@]1(CCC[C@H]1O)OP(=O)(Cl)Cl.[CH:21]1=[C:22]=C[N+:10]2=C[CH:20]21 10=20;20,21=21,22;22,23=23
10293

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:22][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:21])([C:10]([H:26])([H:27])[H:28])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:9])[O:15][H:29])([H:24])[H:25])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tpi\t18\t2; 17\tpi\t16\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@H]([C@:22]1(C)[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@:22]1=[CH:21]CC[C@H]1O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
π_C=C > π_N=C > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@H]([C@:22]1(C)[O:23]P(=O)(Cl)Cl)O.[CH:13]1=[CH:12][CH:11]=[N:10]C=C1>>[H:20][N:10]1[CH:11]=[CH:12][CH+:13]C=C1.C[C@@:22]1=[CH:21]CC[C@H]1O.[O-:23]P(=O)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
10293

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:22][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:21])([C:10]([H:26])([H:27])[H:28])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:9])[O:15][H:29])([H:24])[H:25])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('16\tpi\t17\t2; 18\tpi\t1\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@H]([C@:22]1(C)[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@:22]1=[CH:21]CC[C@H]1O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
π_C=N > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@H]([C@:22]1(C)[O:23]P(=O)(Cl)Cl)O.[CH:10]1=[CH:11][CH:12]=[N:13]C=C1>>[H:20][CH:10]1[CH:11]=[CH:12][N+:13]C=C1.C[C@@:22]1=[CH:21]CC[C@H]1O.[O-:23]P(=O)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
10293

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:22][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:21])([C:10]([H:26])([H:27])[H:28])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:9])[O:15][H:29])([H:24])[H:25])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('17\tpi\t16\t2; 20\tsigma\t34\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@H]([C@:22]1(C)[O:23]P(=O)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@:22]1=[CH:21]CC[C@H]1O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_C-H > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@H]([C@:22]1(C)[O:23]P(=O)(Cl)Cl)O.[H:13][C:12]1=CN=C[CH:10]=[CH:11]1>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CN=C1.C[C@@:22]1=[CH:21]CC[C@H]1O.[O-:23]P(=O)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
10293

---

[H:10030][C:10016]1=[C:10017]([C:10018](=[N:10001][C:10019](=[C:10020]1[H:10034])[H:10033])[H:10032])[H:10031].[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:22][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:21])([C:10]([H:26])([H:27])[H:28])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:9])[O:15][H:29])([H:24])[H:25])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '10001\tpi\t10018\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@H]([C@:22]1(C)[O:23]P(=O)(Cl)Cl)O.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@:22]1=[CH:21]CC[C@H]1O.C1=CC=NC=C1.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > π^*_N=C C[C@]1(CCC[C@H]1O)OP(=O)(Cl)Cl.C1=C[CH:21]=[N:20]C=C1.C1=CC=[N:10]C=C1>>C[C@]1(CCC[C@H]1O)OP(=O)(Cl)Cl.[CH-:21]1C=CC=C[N:20]1[N+:10]2=CC=CC=C2 10=20;20,21=21
10294

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:10022][C:10006]1([C:10007]([C@@:10008]([C@:10004]([C:10003]1([H:10002])[H:10021])([C:10010]([H:10026])([H:10027])[H:10028])[O:10005][P:10011](=[O:10012])([Cl:10013])[Cl:10014])([H:10009])[O:10015][H:10029])([H:10024])[H:10025])[H:10023].[H:22][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:21])([C:10]([H:26])([H:27])[H:28])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:9])[O:15][H:29])([H:24])[H:25])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10006\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@H]([C@:22]1(C)[O:23]P(=O)(Cl)Cl)O.C[C@]1(CCC[C@H]1O)OP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@:22]1=[CH:21]CC[C@H]1O.C[C@]1(CCC[C@H]1O)OP(=O)(Cl)Cl.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@H]([C@:22]1(C)[O:23]P(=O)(Cl)Cl)O.C[C@]1([CH2:10][CH2:11]C[C@H]1O)OP(=O)(Cl)Cl.C1=CC=NC=C1>>[H:20][CH2:10][C@](C)([C@@H](C[CH2+:11])O)OP(=O)(Cl)Cl.C[C@@:22]1=[CH:21]CC[C@H]1O.C1=CC=NC=C1.[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10295

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:10022][C:10006]1([C:10007]([C@@:10008]([C@:10004]([C:10003]1([H:10002])[H:10021])([C:10010]([H:10026])([H:10027])[H:10028])[O:10005][P:10011](=[O:10012])([Cl:10013])[Cl:10014])([H:10009])[O:10015][H:10029])([H:10024])[H:10025])[H:10023].[H:22][C:6]1([C:7]([C@@:8]([C@:4]([C:3]1([H:2])[H:21])([C:10]([H:26])([H:27])[H:28])[O:5][P:11](=[O:12])([Cl:13])[Cl:14])([H:9])[O:15][H:29])([H:24])[H:25])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10002\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@H]([C@:22]1(C)[O:23]P(=O)(Cl)Cl)O.C[C@]1(CCC[C@H]1O)OP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@:22]1=[CH:21]CC[C@H]1O.C[C@]1(CCC[C@H]1O)OP(=O)(Cl)Cl.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > σ^*_C-O [H:11][CH:10]1CC[C@H]([C@]1(C)OP(=O)(Cl)Cl)O.[H:20][CH:21]1CC[C@H]([C@:22]1(C)[O:23]P(=O)(Cl)Cl)O.C1=CC=NC=C1>>[H+:11].[H:20][CH:10]1CC[C@H]([C@]1(C)OP(=O)(Cl)Cl)O.C[C@@:22]1=[CH:21]CC[C@H]1O.C1=CC=NC=C1.[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10295

---

[H:17][C:4]1=[C:2]([C@:7]([C:6]([C:5]1([H:18])[H:19])([H:20])[H:21])([H:8])[O:3][H:22])[C:1]([H:14])([H:15])[H:16].[O:10]=[P:11]([Cl:9])([Cl:12])[Cl:13]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > π^*_P=O CC1=CCC[C@H]1[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>CC1=CCC[C@H]1[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C:20]1=CCC[C@H]1[OH:10].O=P(Cl)(Cl)Cl>>[CH3-:21].C1C[C@@H]2[C:20](=C1)[OH+:10]2.O=P(Cl)(Cl)Cl 10=20;20,21=21
10296

---

[H:17][C:4]1=[C:2]([C@:7]([C:6]([C:5]1([H:18])[H:19])([H:20])[H:21])([H:8])[O:3][H:22])[C:1]([H:14])([H:15])[H:16].[O:10]=[P:11]([Cl:9])([Cl:12])[Cl:13]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '8\tsigma\t7\t2; 2\tpi\t4\t2')
n_O > π^*_P=O CC1=CCC[C@H]1[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>CC1=CCC[C@H]1[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=C [H:20][C@:21]1(CC[CH:23]=[C:22]1C)[OH:10].O=P(Cl)(Cl)Cl>>[H:20][OH+:10][C@:21]1=[C:22]([CH-:23]CC1)C.O=P(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10296

---

[H:17][C:4]1=[C:2]([C@:7]([C:6]([C:5]1([H:18])[H:19])([H:20])[H:21])([H:8])[O:3][H:22])[C:1]([H:14])([H:15])[H:16].[O:10]=[P:11]([Cl:9])([Cl:12])[Cl:13]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '20\tsigma\t6\t2; 7\tsigma\t2\t2')
n_O > π^*_P=O CC1=CCC[C@H]1[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>CC1=CCC[C@H]1[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC=[C:23]([C@@H:22]1[OH:10])C.O=P(Cl)(Cl)Cl>>[H:20][OH+:10][C@@H:22]=[CH:21]CC=[C-:23]C.O=P(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10296

---

[H:29][C:16]1=[C:17]([C:18](=[N:3][C:19](=[C:20]1[H:33])[H:32])[H:31])[H:30].[H:25][C:8]1=[C:9]([C@:4]([C:6]([C:7]1([H:23])[H:24])([H:21])[H:22])([H:5])[O@@+:1]([H:2])[P:11]([O-:12])([Cl:13])([Cl:14])[Cl:15])[C:10]([H:26])([H:27])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '4\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C C[C:21]1=CCC[C@H:20]1[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>C[C-:21]=CCC[C@@H:20]([N+:10]1=CC=CC=C1)[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10299

---

[H:29][C:16]1=[C:17]([C:18](=[N:3][C:19](=[C:20]1[H:33])[H:32])[H:31])[H:30].[H:25][C:8]1=[C:9]([C@:4]([C:6]([C:7]1([H:23])[H:24])([H:21])[H:22])([H:5])[O@@+:1]([H:2])[P:11]([O-:12])([Cl:13])([Cl:14])[Cl:15])[C:10]([H:26])([H:27])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '23\tsigma\t7\t2; 6\tsigma\t21\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH:21]1C=C([C@@H]([CH:22]1[H:23])[O@@H+]P([O-])(Cl)(Cl)Cl)C.C1=CC=[N:10]C=C1>>[H-:23].[H:20][N+:10]1=CC=CC=C1.CC1=C[CH:21]=[CH:22][C@H]1[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10299

---

[H:29][C:16]1=[C:17]([C:18](=[N:3][C:19](=[C:20]1[H:33])[H:32])[H:31])[H:30].[H:25][C:8]1=[C:9]([C@:4]([C:6]([C:7]1([H:23])[H:24])([H:21])[H:22])([H:5])[O@@+:1]([H:2])[P:11]([O-:12])([Cl:13])([Cl:14])[Cl:15])[C:10]([H:26])([H:27])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '9\tpi\t8\t2; 7\tsigma\t23\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > π^*_C=C > σ^*_C-H [H:23][CH:22]1C[C@H]([C:20](=[CH:21]1)C)[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H-:23].C[C:20]1([CH:21]=[CH:22]C[C@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)[N+:10]2=CC=CC=C2 10=20;20,21=21,22;22,23=23
10299

---

[H:29][C:16]1=[C:17]([C:18](=[N:3][C:19](=[C:20]1[H:33])[H:32])[H:31])[H:30].[H:25][C:8]1=[C:9]([C@:4]([C:6]([C:7]1([H:23])[H:24])([H:21])[H:22])([H:5])[O@@+:1]([H:2])[P:11]([O-:12])([Cl:13])([Cl:14])[Cl:15])[C:10]([H:26])([H:27])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '31\tsigma\t18\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=[N:10]C=CC=C1.CC1=CCC[C@H]1[O@@H+]P([O-])(Cl)(Cl)Cl>>[H:20][N+:10]1=[C-:21]C=CC=C1.CC1=CCC[C@H]1[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10299

---

[H:29][C:16]1=[C:17]([C:18](=[N:3][C:19](=[C:20]1[H:33])[H:32])[H:31])[H:30].[H:25][C:8]1=[C:9]([C@:4]([C:6]([C:7]1([H:23])[H:24])([H:21])[H:22])([H:5])[O@@+:1]([H:2])[P:11]([O-:12])([Cl:13])([Cl:14])[Cl:15])[C:10]([H:26])([H:27])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '33\tsigma\t20\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=C[N:10]=CC=C1.CC1=CCC[C@H]1[O@@H+]P([O-])(Cl)(Cl)Cl>>[H:20][N+:10]1=CC=C[C-:21]=C1.CC1=CCC[C@H]1[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10299

---

[H:29][C:16]1=[C:17]([C:18](=[N:3][C:19](=[C:20]1[H:33])[H:32])[H:31])[H:30].[H:25][C:8]1=[C:9]([C@:4]([C:6]([C:7]1([H:23])[H:24])([H:21])[H:22])([H:5])[O@@+:1]([H:2])[P:11]([O-:12])([Cl:13])([Cl:14])[Cl:15])[C:10]([H:26])([H:27])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('16\tpi\t17\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.[CH:10]1=[CH:11]C=NC=C1>>[H:20][CH:10]1C=CN=C[CH+:11]1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10299

---

[H:29][C:16]1=[C:17]([C:18](=[N:3][C:19](=[C:20]1[H:33])[H:32])[H:31])[H:30].[H:25][C:8]1=[C:9]([C@:4]([C:6]([C:7]1([H:23])[H:24])([H:21])[H:22])([H:5])[O@@+:1]([H:2])[P:11]([O-:12])([Cl:13])([Cl:14])[Cl:15])[C:10]([H:26])([H:27])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('19\tpi\t20\t2; 16\tpi\t17\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_C=C > π_C=C > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.[CH:12]1=[CH:13]C=N[CH:10]=[CH:11]1>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13]C=N1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
10299

---

[H:29][C:16]1=[C:17]([C:18](=[N:3][C:19](=[C:20]1[H:33])[H:32])[H:31])[H:30].[H:25][C:8]1=[C:9]([C@:4]([C:6]([C:7]1([H:23])[H:24])([H:21])[H:22])([H:5])[O@@+:1]([H:2])[P:11]([O-:12])([Cl:13])([Cl:14])[Cl:15])[C:10]([H:26])([H:27])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('17\tsigma\t18\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=[CH:10][CH:11]=NC=C1>>[H:20][CH:10]=CC=CN=[CH+:11].CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10299

---

[H:29][C:16]1=[C:17]([C:18](=[N:3][C:19](=[C:20]1[H:33])[H:32])[H:31])[H:30].[H:25][C:8]1=[C:9]([C@:4]([C:6]([C:7]1([H:23])[H:24])([H:21])[H:22])([H:5])[O@@+:1]([H:2])[P:11]([O-:12])([Cl:13])([Cl:14])[Cl:15])[C:10]([H:26])([H:27])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tpi\t18\t2; 17\tsigma\t30\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-H > π_N=C > σ^*_H-O [H:13][C:12]1=CC=C[N:10]=[CH:11]1.[H:20][O@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl>>[H+:13].[H:20][N:10]1C=CC=[C:12]=[CH:11]1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
10299

---

[H:17][C:6]1=[C:5]([C@:9]([C:8]([C:7]1([H:18])[H:19])([H:20])[H:21])([H:10])[O:11][P:1]([O-:2])([Cl:12])([Cl:13])[Cl:3])[C:4]([H:14])([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t9\t2')
n_O > σ^*_P-Cl CC1=CCC[C@H]1O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>CC1=CCC[C@H]1O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C:20]1=CCC[C@H:21]1OP([O-:10])(Cl)(Cl)Cl>>C[C:20]1=CCC[C@H-:21]OP([O:10]1)(Cl)(Cl)Cl 10=20;20,21=21
10302

---

[H:17][C:6]1=[C:5]([C@:9]([C:8]([C:7]1([H:18])[H:19])([H:20])[H:21])([H:10])[O:11][P:1]([O-:2])([Cl:12])([Cl:13])[Cl:3])[C:4]([H:14])([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_P-Cl CC1=CCC[C@H]1O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>CC1=CCC[C@H]1O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C CC1=C[CH2:20][CH2:21][C@H]1OP([O-:10])(Cl)(Cl)Cl>>CC1=C[CH2:20][O:10]P(O[C@@H]1[CH2-:21])(Cl)(Cl)Cl 10=20;20,21=21
10302

---

[H:17][C:6]1=[C:5]([C@:9]([C:8]([C:7]1([H:18])[H:19])([H:20])[H:21])([H:10])[O:11][P:1]([O-:2])([Cl:12])([Cl:13])[Cl:3])[C:4]([H:14])([H:15])[H:16]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '18\tsigma\t7\t2; 8\tsigma\t9\t2')
n_O > σ^*_P-Cl CC1=CCC[C@H]1O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>CC1=CCC[C@H]1O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@H:23](C(=C1)C)OP([O-:10])(Cl)(Cl)Cl>>[H:20][O:10]P(O[C@@H-:23]C(=C[CH:21]=[CH2:22])C)(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10302

---

[H:27][C:15]1=[C:16]([C:17](=[N:1][C:18](=[C:19]1[H:31])[H:30])[H:29])[H:28].[H:23][C:7]1=[C:8]([C@:4]([C:3]([C:6]1([H:21])[H:22])([H:2])[H:20])([H:9])[O:5][P:10](=[O:11])([Cl:12])[Cl:13])[C:14]([H:24])([H:25])[H:26]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '2\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC=C([C@@H:22]1[O:23]P(=O)(Cl)Cl)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CC[CH:21]=[C@@H:22]1.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH:21]1CC=C([C@@H]1OP(=O)(Cl)Cl)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CC[CH-:21][C@H]1OP(=O)(Cl)Cl 10=20;20,21=21
10305

---

[H:27][C:15]1=[C:16]([C:17](=[N:1][C:18](=[C:19]1[H:31])[H:30])[H:29])[H:28].[H:23][C:7]1=[C:8]([C@:4]([C:3]([C:6]1([H:21])[H:22])([H:2])[H:20])([H:9])[O:5][P:10](=[O:11])([Cl:12])[Cl:13])[C:14]([H:24])([H:25])[H:26]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '28\tsigma\t16\t2; 15\tsigma\t19\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC=C([C@@H:22]1[O:23]P(=O)(Cl)Cl)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CC[CH:21]=[C@@H:22]1.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C[N:10]=C1.CC1=CCC[C@H]1OP(=O)(Cl)Cl>>[H:20][N+:10](=C[C:21]#[CH:22])C=[CH-:23].CC1=CCC[C@H]1OP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10305

---

[H:27][C:15]1=[C:16]([C:17](=[N:1][C:18](=[C:19]1[H:31])[H:30])[H:29])[H:28].[H:23][C:7]1=[C:8]([C@:4]([C:3]([C:6]1([H:21])[H:22])([H:2])[H:20])([H:9])[O:5][P:10](=[O:11])([Cl:12])[Cl:13])[C:14]([H:24])([H:25])[H:26]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '30\tsigma\t18\t2; 19\tsigma\t15\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC=C([C@@H:22]1[O:23]P(=O)(Cl)Cl)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CC[CH:21]=[C@@H:22]1.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=CC=[N:10]1.CC1=CCC[C@H]1OP(=O)(Cl)Cl>>[H:20][N+:10](=CC=[CH-:23])[C:21]#[CH:22].CC1=CCC[C@H]1OP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10305

---

[H:27][C:15]1=[C:16]([C:17](=[N:1][C:18](=[C:19]1[H:31])[H:30])[H:29])[H:28].[H:23][C:7]1=[C:8]([C@:4]([C:3]([C:6]1([H:21])[H:22])([H:2])[H:20])([H:9])[O:5][P:10](=[O:11])([Cl:12])[Cl:13])[C:14]([H:24])([H:25])[H:26]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('8\tpi\t7\t2; 6\tsigma\t21\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC=C([C@@H:22]1[O:23]P(=O)(Cl)Cl)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CC[CH:21]=[C@@H:22]1.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_C-H > π_C=C > σ^*_H-C > σ^*_C-O [H:13][CH:12]1[CH:11]=[C:10]([C@@H:22]([CH:21]1[H:20])[O:23]P(=O)(Cl)Cl)C.C1=CC=NC=C1>>[H+:13].[H:20][C:10]1([C@H:22]=[CH:21][CH:12]=[CH:11]1)C.C1=CC=NC=C1.[O-:23]P(=O)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
10305

---

[H:27][C:15]1=[C:16]([C:17](=[N:1][C:18](=[C:19]1[H:31])[H:30])[H:29])[H:28].[H:23][C:7]1=[C:8]([C@:4]([C:3]([C:6]1([H:21])[H:22])([H:2])[H:20])([H:9])[O:5][P:10](=[O:11])([Cl:12])[Cl:13])[C:14]([H:24])([H:25])[H:26]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('7\tpi\t8\t2; 14\tsigma\t24\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC=C([C@@H:22]1[O:23]P(=O)(Cl)Cl)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CC[CH:21]=[C@@H:22]1.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_C-H > π_C=C > σ^*_H-C > σ^*_C-O [H:13][CH2:12][C:11]1=[CH:10]C[CH:21]([C@H:22]1[O:23]P(=O)(Cl)Cl)[H:20].C1=CC=NC=C1>>[H+:13].[H:20][CH:10]1C[CH:21]=[C@@H:22][C:11]1=[CH2:12].C1=CC=NC=C1.[O-:23]P(=O)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
10305

---

[H:27][C:15]1=[C:16]([C:17](=[N:1][C:18](=[C:19]1[H:31])[H:30])[H:29])[H:28].[H:23][C:7]1=[C:8]([C@:4]([C:3]([C:6]1([H:21])[H:22])([H:2])[H:20])([H:9])[O:5][P:10](=[O:11])([Cl:12])[Cl:13])[C:14]([H:24])([H:25])[H:26]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('18\tpi\t19\t2; 15\tpi\t16\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC=C([C@@H:22]1[O:23]P(=O)(Cl)Cl)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CC[CH:21]=[C@@H:22]1.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
π_C=C > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC=C([C@@H:22]1[O:23]P(=O)(Cl)Cl)C.[CH:12]1=[CH:13]C=N[CH:10]=[CH:11]1>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13]C=N1.CC1=CC[CH:21]=[C@@H:22]1.[O-:23]P(=O)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
10305

---

[H:27][C:15]1=[C:16]([C:17](=[N:1][C:18](=[C:19]1[H:31])[H:30])[H:29])[H:28].[H:23][C:7]1=[C:8]([C@:4]([C:3]([C:6]1([H:21])[H:22])([H:2])[H:20])([H:9])[O:5][P:10](=[O:11])([Cl:12])[Cl:13])[C:14]([H:24])([H:25])[H:26]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('16\tsigma\t17\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC=C([C@@H:22]1[O:23]P(=O)(Cl)Cl)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CC[CH:21]=[C@@H:22]1.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC=C([C@@H:22]1[O:23]P(=O)(Cl)Cl)C.C1=[CH:10][CH:11]=NC=C1>>[H:20][CH:10]=CC=CN=[CH+:11].CC1=CC[CH:21]=[C@@H:22]1.[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10305

---

[H:29][C:16]1=[C:17]([C:18](=[N:3][C:19](=[C:20]1[H:33])[H:32])[H:31])[H:30].[H:25][C:8]1=[C:9]([C@:4]([C:6]([C:7]1([H:23])[H:24])([H:21])[H:22])([H:5])[O@+:1]([H:2])[P:11]([O-:12])([Cl:13])([Cl:14])[Cl:15])[C:10]([H:26])([H:27])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '6\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C CC1=C[CH2:21][CH2:20][C@H]1[O@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>CC(=C[CH2-:21])[C@@H]([CH2:20][N+:10]1=CC=CC=C1)[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10308

---

[H:29][C:16]1=[C:17]([C:18](=[N:3][C:19](=[C:20]1[H:33])[H:32])[H:31])[H:30].[H:25][C:8]1=[C:9]([C@:4]([C:6]([C:7]1([H:23])[H:24])([H:21])[H:22])([H:5])[O@+:1]([H:2])[P:11]([O-:12])([Cl:13])([Cl:14])[Cl:15])[C:10]([H:26])([H:27])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '23\tsigma\t7\t2; 8\tpi\t9\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][CH:21]1C[C@H]([C:23](=[CH:22]1)C)[O@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C-:23]1[CH:22]=[CH:21]C[C@H]1[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10308

---

[H:29][C:16]1=[C:17]([C:18](=[N:3][C:19](=[C:20]1[H:33])[H:32])[H:31])[H:30].[H:25][C:8]1=[C:9]([C@:4]([C:6]([C:7]1([H:23])[H:24])([H:21])[H:22])([H:5])[O@+:1]([H:2])[P:11]([O-:12])([Cl:13])([Cl:14])[Cl:15])[C:10]([H:26])([H:27])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '12\tsigma\t11\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_O-P CC1=CCC[C@H]1[O@H+][P:21]([O-:20])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>CC1=CCC[C@H]1[O@H+][P-:21](Cl)(Cl)Cl.C1=CC=[N+:10](C=C1)[O-:20] 10=20;20,21=21
10308

---

[H:29][C:16]1=[C:17]([C:18](=[N:3][C:19](=[C:20]1[H:33])[H:32])[H:31])[H:30].[H:25][C:8]1=[C:9]([C@:4]([C:6]([C:7]1([H:23])[H:24])([H:21])[H:22])([H:5])[O@+:1]([H:2])[P:11]([O-:12])([Cl:13])([Cl:14])[Cl:15])[C:10]([H:26])([H:27])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '30\tsigma\t17\t2; 16\tsigma\t20\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C[N:10]=C1.CC1=CCC[C@H]1[O@H+]P([O-])(Cl)(Cl)Cl>>[H:20][N+:10](=C[C:21]#[CH:22])C=[CH-:23].CC1=CCC[C@H]1[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10308

---

[H:29][C:16]1=[C:17]([C:18](=[N:3][C:19](=[C:20]1[H:33])[H:32])[H:31])[H:30].[H:25][C:8]1=[C:9]([C@:4]([C:6]([C:7]1([H:23])[H:24])([H:21])[H:22])([H:5])[O@+:1]([H:2])[P:11]([O-:12])([Cl:13])([Cl:14])[Cl:15])[C:10]([H:26])([H:27])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '16\tsigma\t29\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=CC=[N:10]C=C1.CC1=CCC[C@H]1[O@H+]P([O-])(Cl)(Cl)Cl>>[H-:21].CC1=CCC[C@H]1[O@H+]P([O-])(Cl)(Cl)Cl.C1=C[N+:10]2=CC=[C:20]21 10=20;20,21=21
10308

---

[H:29][C:16]1=[C:17]([C:18](=[N:3][C:19](=[C:20]1[H:33])[H:32])[H:31])[H:30].[H:25][C:8]1=[C:9]([C@:4]([C:6]([C:7]1([H:23])[H:24])([H:21])[H:22])([H:5])[O@+:1]([H:2])[P:11]([O-:12])([Cl:13])([Cl:14])[Cl:15])[C:10]([H:26])([H:27])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '31\tsigma\t18\t2; 17\tpi\t16\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=[N:10]C=C[CH:23]=[CH:22]1.CC1=CCC[C@H]1[O@H+]P([O-])(Cl)(Cl)Cl>>[H:20][N+:10]1=[C:21]=[CH:22][CH-:23]C=C1.CC1=CCC[C@H]1[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10308

---

[H:29][C:16]1=[C:17]([C:18](=[N:3][C:19](=[C:20]1[H:33])[H:32])[H:31])[H:30].[H:25][C:8]1=[C:9]([C@:4]([C:6]([C:7]1([H:23])[H:24])([H:21])[H:22])([H:5])[O@+:1]([H:2])[P:11]([O-:12])([Cl:13])([Cl:14])[Cl:15])[C:10]([H:26])([H:27])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('8\tpi\t9\t2; 4\tsigma\t5\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][C@:12]1(CC[CH:10]=[C:11]1C)[O@+:21]([H:20])P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H+:13].[H:20][CH:10]1CC[C@:12](=[C:11]1C)[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;12,13=11,12;20,21=21
10308

---

[H:29][C:16]1=[C:17]([C:18](=[N:3][C:19](=[C:20]1[H:33])[H:32])[H:31])[H:30].[H:25][C:8]1=[C:9]([C@:4]([C:6]([C:7]1([H:23])[H:24])([H:21])[H:22])([H:5])[O@+:1]([H:2])[P:11]([O-:12])([Cl:13])([Cl:14])[Cl:15])[C:10]([H:26])([H:27])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tpi\t18\t2; 17\tsigma\t30\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-H > π_N=C > σ^*_H-O [H:13][C:12]1=CC=C[N:10]=[CH:11]1.[H:20][O@@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl>>[H+:13].[H:20][N:10]1C=CC=[C:12]=[CH:11]1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
10308

---

[H:29][C:16]1=[C:17]([C:18](=[N:3][C:19](=[C:20]1[H:33])[H:32])[H:31])[H:30].[H:25][C:8]1=[C:9]([C@:4]([C:6]([C:7]1([H:23])[H:24])([H:21])[H:22])([H:5])[O@+:1]([H:2])[P:11]([O-:12])([Cl:13])([Cl:14])[Cl:15])[C:10]([H:26])([H:27])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('19\tsigma\t3\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:11][CH:10]=C1>>[H:20][CH:10]=CC=CC=[N+:11].CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10308

---

[H:29][C:16]1=[C:17]([C:18](=[N:3][C:19](=[C:20]1[H:33])[H:32])[H:31])[H:30].[H:25][C:8]1=[C:9]([C@:4]([C:6]([C:7]1([H:23])[H:24])([H:21])[H:22])([H:5])[O@+:1]([H:2])[P:11]([O-:12])([Cl:13])([Cl:14])[Cl:15])[C:10]([H:26])([H:27])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('19\tpi\t20\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=N[CH:10]=[CH:11]1>>[H:20][CH:10]1[CH+:11]C=CC=N1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10308

---

[H:29][C:16]1=[C:17]([C:18](=[N:3][C:19](=[C:20]1[H:33])[H:32])[H:31])[H:30].[H:25][C:8]1=[C:9]([C@:4]([C:6]([C:7]1([H:23])[H:24])([H:21])[H:22])([H:5])[O@+:1]([H:2])[P:11]([O-:12])([Cl:13])([Cl:14])[Cl:15])[C:10]([H:26])([H:27])[H:28]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('20\tsigma\t16\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCC=C1C)P([O-])(Cl)(Cl)Cl.[CH:11]1=CC=NC=[CH:10]1>>[H:20][CH:10]=CN=CC=[CH+:11].CC1=CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10308

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '5\tsigma\t22\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20]1CC[C@H]([C@]1(C)[O@H+]P([O-])(Cl)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H-:21].C[C@]1([CH:20](CC[C@H]1O)[N+:10]2=CC=CC=C2)[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10311

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '26\tsigma\t7\t2; 6\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@@]([C@@H]1O)(C)[O@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@]([CH2-:23])([C@@H]([CH:21]=[CH2:22])O)[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10311

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '7\tsigma\t8\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C C[C@]1(CC[CH2:20][C@H:21]1O)[O@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>C[C@@](CC[CH2:20][N+:10]1=CC=CC=C1)([C@@H-:21]O)[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10311

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '33\tsigma\t18\t2; 17\tsigma\t21\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C[N:10]=C1.C[C@]1(CCC[C@H]1O)[O@H+]P([O-])(Cl)(Cl)Cl>>[H:20][N+:10](=C[C:21]#[CH:22])C=[CH-:23].C[C@]1(CCC[C@H]1O)[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10311

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '22\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21]1CC[C@H]([C@]1(C)[O@H+]P([O-])(Cl)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1([CH-:21]CC[C@H]1O)[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10311

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '33\tsigma\t18\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=CC=C[N:10]=C1.C[C@]1(CCC[C@H]1O)[O@H+]P([O-])(Cl)(Cl)Cl>>[H:20][N+:10]1=C[C-:21]=CC=C1.C[C@]1(CCC[C@H]1O)[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10311

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t8\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@:11]1(CCC[C@@]1(C)[O@+:21]([H:20])P([O-])(Cl)(Cl)Cl)O.C1=CC=NC=C1>>[H:20][H:10].C[C@]1(CCC[C@+:11]1O)[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10311

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('14\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_Cl > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])([Cl:10])(Cl)Cl.C1=CC=NC=C1>>[H:20][Cl+:10]P([O-])([O:21][C@@]1(CCC[C@H]1O)C)(Cl)Cl.C1=CC=NC=C1 10=20;20,21=21
10311

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('20\tpi\t21\t2; 17\tsigma\t32\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][C:12]1=CC=N[CH:10]=[CH:11]1.[H:20][O@@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CC=N1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
10311

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('18\tpi\t17\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.[CH:11]1=[CH:10]C=NC=C1>>[H:20][CH:10]1C=NC=C[CH+:11]1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10311

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('21\tpi\t20\t2; 3\tpi\t19\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_N=C > π_C=C > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=C[CH:13]=[N:12][CH:11]=[CH:10]1>>[H:20][CH:10]1C=C[CH+:13][N:12]=[CH:11]1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
10311

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('24\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1C[C@H]([C@](C1)(C)[O@+:21]([H:20])P([O-])(Cl)(Cl)Cl)O.C1=CC=NC=C1>>[H:10][H:20].C[C@]1(C[CH+:11]C[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10311

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('34\tsigma\t19\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=NC=CC=C1.[H:20][O@@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl>>[H:10][H:20].C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl.C1=C[C+:11]=NC=C1 10,11=10,20;20,21=21
10311

---

[H:10032][C:10017]1=[C:10018]([C:10019](=[N:10003][C:10020](=[C:10021]1[H:10036])[H:10035])[H:10034])[H:10033].[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:6]1([C:7]([C@@:8]([C@:4]([C:5]1([H:22])[H:23])([C:11]([H:29])([H:30])[H:31])[O@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:9])[O:10][H:28])([H:26])[H:27])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10034\tsigma\t10019\t2; 10003\tsigma\t10020\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC[C@H]1O)C)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-C [H:20][C:21]1=[N:22][CH:23]=CC=C1.C[C@]1(CCC[C@H]1O)[O@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1O)[O@H+]P([O-])(Cl)(Cl)Cl.[CH-:23]=CC=C[C:21]#[N:22] 10=20;20,21=21,22;22,23=23
10312

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:7]1([C:6]([C@@:4]([C@:9]([C:8]1([H:26])[H:27])([C:10]([H:28])([H:29])[H:30])[O:11][H:31])([H:5])[O@@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:22])[H:23])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '22\tsigma\t6\t2; 4\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC[C@@]1(C)O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl)O 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@@:23]([C@@H:22]1[O@@H+]P([O-])(Cl)(Cl)Cl)(C)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@-:23](CC[CH:21]=[C@@H:22][O@@H+]P([O-])(Cl)(Cl)Cl)O 10=20;20,21=21,22;22,23=23
10314

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:7]1([C:6]([C@@:4]([C@:9]([C:8]1([H:26])[H:27])([C:10]([H:28])([H:29])[H:30])[O:11][H:31])([H:5])[O@@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:22])[H:23])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '24\tsigma\t7\t2; 8\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC[C@@]1(C)O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl)O 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]1C[C@H]([C@:23]([CH2:22]1)(C)O)[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@-:23]([C@@H](C[CH:21]=[CH2:22])[O@@H+]P([O-])(Cl)(Cl)Cl)O 10=20;20,21=21,22;22,23=23
10314

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:7]1([C:6]([C@@:4]([C@:9]([C:8]1([H:26])[H:27])([C:10]([H:28])([H:29])[H:30])[O:11][H:31])([H:5])[O@@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:22])[H:23])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '11\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC[C@@]1(C)O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl)O 10=20;20,21=21
n_N > σ^*_O-C C[C@:21]1(CCC[C@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)[OH:20].C1=CC=[N:10]C=C1>>C[C@-:21]1CCC[C@H]1[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N+:10](C=C1)[OH:20] 10=20;20,21=21
10314

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:7]1([C:6]([C@@:4]([C@:9]([C:8]1([H:26])[H:27])([C:10]([H:28])([H:29])[H:30])[O:11][H:31])([H:5])[O@@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:22])[H:23])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '11\tsigma\t31\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC[C@@]1(C)O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl)O 10=20;20,21=21
n_N > σ^*_O-H [H:21][O:20][C@@]1(CCC[C@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)C.C1=CC=[N:10]C=C1>>[H-:21].C[C@]1(CCC[C@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)[O:20][N+:10]2=CC=CC=C2 10=20;20,21=21
10314

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:7]1([C:6]([C@@:4]([C@:9]([C:8]1([H:26])[H:27])([C:10]([H:28])([H:29])[H:30])[O:11][H:31])([H:5])[O@@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:22])[H:23])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '12\tsigma\t13\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC[C@@]1(C)O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl)O 10=20;20,21=21
n_N > σ^*_P-O C[C@]1(CCC[C@H]1[O@@H+][P:20]([O-:21])(Cl)(Cl)Cl)O.C1=CC=[N:10]C=C1>>C[C@]1(CCC[C@H]1[O@@H+][P:20]([N+:10]2=CC=CC=C2)(Cl)(Cl)Cl)O.[O-2:21] 10=20;20,21=21
10314

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:7]1([C:6]([C@@:4]([C@:9]([C:8]1([H:26])[H:27])([C:10]([H:28])([H:29])[H:30])[O:11][H:31])([H:5])[O@@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:22])[H:23])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '19\tsigma\t18\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC[C@@]1(C)O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl)O 10=20;20,21=21
n_N > σ^*_C-C C[C@]1(CCC[C@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)O.C1=[CH:21][CH:20]=[N:10]C=C1>>C[C@]1(CCC[C@H]1[O@@H+]P([O-])(Cl)(Cl)Cl)O.[CH-:21]=CC=C[N+:10]#[CH:20] 10=20;20,21=21
10314

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:7]1([C:6]([C@@:4]([C@:9]([C:8]1([H:26])[H:27])([C:10]([H:28])([H:29])[H:30])[O:11][H:31])([H:5])[O@@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:22])[H:23])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t7\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC[C@@]1(C)O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl)O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([C@@H]1C[CH2:11][CH2:10][C@@]1(C)O)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][CH2:10][C@](C)([C@@H](C[CH2+:11])[O:21]P([O-])(Cl)(Cl)Cl)O.C1=CC=NC=C1 10,11=10,20;20,21=21
10314

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:7]1([C:6]([C@@:4]([C@:9]([C:8]1([H:26])[H:27])([C:10]([H:28])([H:29])[H:30])[O:11][H:31])([H:5])[O@@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:22])[H:23])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('20\tpi\t21\t2; 17\tsigma\t32\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC[C@@]1(C)O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl)O 10=20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][C:12]1=CC=N[CH:10]=[CH:11]1.[H:20][O@+:21]([C@@H]1CCC[C@@]1(C)O)P([O-])(Cl)(Cl)Cl>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CC=N1.C[C@]1(CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl)O 10,11=10,20;12,13=11,12;20,21=21
10314

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:7]1([C:6]([C@@:4]([C@:9]([C:8]1([H:26])[H:27])([C:10]([H:28])([H:29])[H:30])[O:11][H:31])([H:5])[O@@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:22])[H:23])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('31\tsigma\t11\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H]1CCC[C@@]1(C)O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl)O 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O:11][C@@]1(CCC[C@H]1[O@@+:21]([H:20])P([O-])(Cl)(Cl)Cl)C.C1=CC=NC=C1>>[H:10][H:20].C[C@]1(CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl)[O+:11].C1=CC=NC=C1 10,11=10,20;20,21=21
10314

---

[H:20][C:7]1([C:8]([C@@:9]([C@:5]([C:6]1([H:18])[H:19])([C:4]([H:15])([H:16])[H:17])[O:14][H:24])([H:10])[O:11][P:1]([O-:2])([Cl:12])([Cl:13])[Cl:3])([H:22])[H:23])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > σ^*_P-Cl C[C@]1(CCC[C@H]1O[P:20]([O-:10])(Cl)(Cl)[Cl:21])O>>C[C@]1(CCC[C@H]1O[P:20](=[O:10])(Cl)Cl)O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@:20]1([CH2:21]CC[C@H]1OP([O-:10])(Cl)(Cl)Cl)O>>C[C@:20]1([C@H](OP([O:10]1)(Cl)(Cl)Cl)CC[CH2-:21])O 10=20;20,21=21
10317

---

[H:20][C:7]1([C:8]([C@@:9]([C@:5]([C:6]1([H:18])[H:19])([C:4]([H:15])([H:16])[H:17])[O:14][H:24])([H:10])[O:11][P:1]([O-:2])([Cl:12])([Cl:13])[Cl:3])([H:22])[H:23])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t14\t2')
n_O > σ^*_P-Cl C[C@]1(CCC[C@H]1O[P:20]([O-:10])(Cl)(Cl)[Cl:21])O>>C[C@]1(CCC[C@H]1O[P:20](=[O:10])(Cl)Cl)O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@:20]1(CCC[C@H]1OP([O-:10])(Cl)(Cl)Cl)[OH:21]>>C[C@:20]12CCC[C@H]1OP([O:10]2)(Cl)(Cl)Cl.[OH-:21] 10=20;20,21=21
10317

---

[H:20][C:7]1([C:8]([C@@:9]([C@:5]([C:6]1([H:18])[H:19])([C:4]([H:15])([H:16])[H:17])[O:14][H:24])([H:10])[O:11][P:1]([O-:2])([Cl:12])([Cl:13])[Cl:3])([H:22])[H:23])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t5\t2')
n_O > σ^*_P-Cl C[C@]1(CCC[C@H]1O[P:20]([O-:10])(Cl)(Cl)[Cl:21])O>>C[C@]1(CCC[C@H]1O[P:20](=[O:10])(Cl)Cl)O.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@:21]1(CCC[C@H:20]1OP([O-:10])(Cl)(Cl)Cl)O>>C[C@@-:21](CCC[C@@H:20]1OP([O:10]1)(Cl)(Cl)Cl)O 10=20;20,21=21
10317

---

[H:20][C:7]1([C:8]([C@@:9]([C@:5]([C:6]1([H:18])[H:19])([C:4]([H:15])([H:16])[H:17])[O:14][H:24])([H:10])[O:11][P:1]([O-:2])([Cl:12])([Cl:13])[Cl:3])([H:22])[H:23])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t20\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl C[C@]1(CCC[C@H]1O[P:20]([O-:10])(Cl)(Cl)[Cl:21])O>>C[C@]1(CCC[C@H]1O[P:20](=[O:10])(Cl)Cl)O.[Cl-:21] 10=20;20,21=21
σ_C-H > σ^*_P-Cl [H:11][CH:10]1C[C@H]([C@](C1)(C)O)O[P:20]([O-])(Cl)(Cl)[Cl:21]>>[H+:11].C[C@]1(C[CH:10]2C[C@H]1O[P:20]2([O-])(Cl)Cl)O.[Cl-:21] 10,11=10,20;20,21=21
10317

---

[H:20][C:7]1([C:8]([C@@:9]([C@:5]([C:6]1([H:18])[H:19])([C:4]([H:15])([H:16])[H:17])[O:14][H:24])([H:10])[O:11][P:1]([O-:2])([Cl:12])([Cl:13])[Cl:3])([H:22])[H:23])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('11\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl C[C@]1(CCC[C@H]1O[P:20]([O-:10])(Cl)(Cl)[Cl:21])O>>C[C@]1(CCC[C@H]1O[P:20](=[O:10])(Cl)Cl)O.[Cl-:21] 10=20;20,21=21
σ_O-C > σ^*_P-Cl C[C@]1(CCC[C@H:11]1[O:10][P:20]([O-])(Cl)(Cl)[Cl:21])O>>C[C@]1(CCC[C@@H+:11]1)O.[O-][P:20](=[O:10])(Cl)Cl.[Cl-:21] 10,11=10,20;20,21=21
10317

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:22][C:6]1([C:3]([C@@:4]([C@:8]([C:7]1([H:24])[H:25])([C:14]([H:26])([H:27])[H:28])[O:15][H:29])([H:9])[O:5][P:10](=[O:11])([Cl:12])[Cl:13])([H:2])[H:21])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '2\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@@]([C@@H:22]1[O:23]P(=O)(Cl)Cl)(C)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CC[CH:21]=[C@@H:22]1)O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH:21]1CC[C@@]([C@@H]1OP(=O)(Cl)Cl)(C)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CC[CH-:21][C@H]1OP(=O)(Cl)Cl)O 10=20;20,21=21
10320

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:22][C:6]1([C:3]([C@@:4]([C@:8]([C:7]1([H:24])[H:25])([C:14]([H:26])([H:27])[H:28])[O:15][H:29])([H:9])[O:5][P:10](=[O:11])([Cl:12])[Cl:13])([H:2])[H:21])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '10\tsigma\t12\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@@]([C@@H:22]1[O:23]P(=O)(Cl)Cl)(C)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CC[CH:21]=[C@@H:22]1)O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_P-Cl C[C@]1(CCC[C@H]1O[P:20](=O)([Cl:21])Cl)O.C1=CC=[N:10]C=C1>>C[C@]1(CCC[C@H]1O[P:20](=O)([N+:10]2=CC=CC=C2)Cl)O.[Cl-:21] 10=20;20,21=21
10320

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:22][C:6]1([C:3]([C@@:4]([C@:8]([C:7]1([H:24])[H:25])([C:14]([H:26])([H:27])[H:28])[O:15][H:29])([H:9])[O:5][P:10](=[O:11])([Cl:12])[Cl:13])([H:2])[H:21])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '31\tsigma\t17\t2; 16\tsigma\t20\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@@]([C@@H:22]1[O:23]P(=O)(Cl)Cl)(C)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CC[CH:21]=[C@@H:22]1)O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C[N:10]=C1.C[C@]1(CCC[C@H]1OP(=O)(Cl)Cl)O>>[H:20][N+:10](=C[C:21]#[CH:22])C=[CH-:23].C[C@]1(CCC[C@H]1OP(=O)(Cl)Cl)O 10=20;20,21=21,22;22,23=23
10320

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:22][C:6]1([C:3]([C@@:4]([C@:8]([C:7]1([H:24])[H:25])([C:14]([H:26])([H:27])[H:28])[O:15][H:29])([H:9])[O:5][P:10](=[O:11])([Cl:12])[Cl:13])([H:2])[H:21])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '18\tsigma\t32\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@@]([C@@H:22]1[O:23]P(=O)(Cl)Cl)(C)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CC[CH:21]=[C@@H:22]1)O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][C:20]1=[N:10]C=CC=C1.C[C@]1(CCC[C@H]1OP(=O)(Cl)Cl)O>>[H-:21].C[C@]1(CCC[C@H]1OP(=O)(Cl)Cl)O.C1=C[C:20]#[N+:10]C=C1 10=20;20,21=21
10320

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:22][C:6]1([C:3]([C@@:4]([C@:8]([C:7]1([H:24])[H:25])([C:14]([H:26])([H:27])[H:28])[O:15][H:29])([H:9])[O:5][P:10](=[O:11])([Cl:12])[Cl:13])([H:2])[H:21])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('19\tsigma\t1\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@@]([C@@H:22]1[O:23]P(=O)(Cl)Cl)(C)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CC[CH:21]=[C@@H:22]1)O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_C-N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@@]([C@@H:22]1[O:23]P(=O)(Cl)Cl)(C)O.C1=CC=[N:11][CH:10]=C1>>[H:20][CH:10]=CC=CC=[N+:11].C[C@]1(CC[CH:21]=[C@@H:22]1)O.[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10320

---

[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:22][C:6]1([C:3]([C@@:4]([C@:8]([C:7]1([H:24])[H:25])([C:14]([H:26])([H:27])[H:28])[O:15][H:29])([H:9])[O:5][P:10](=[O:11])([Cl:12])[Cl:13])([H:2])[H:21])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('32\tsigma\t18\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@@]([C@@H:22]1[O:23]P(=O)(Cl)Cl)(C)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CC[CH:21]=[C@@H:22]1)O.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@@]([C@@H:22]1[O:23]P(=O)(Cl)Cl)(C)O.[H:10][C:11]1=NC=CC=C1>>[H:10][H:20].C[C@]1(CC[CH:21]=[C@@H:22]1)O.C1=C[C+:11]=NC=C1.[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10320

---

[H:10030][C:10016]1=[C:10017]([C:10018](=[N:10001][C:10019](=[C:10020]1[H:10034])[H:10033])[H:10032])[H:10031].[H:30][C:16]1=[C:17]([C:18](=[N:1][C:19](=[C:20]1[H:34])[H:33])[H:32])[H:31].[H:22][C:6]1([C:3]([C@@:4]([C@:8]([C:7]1([H:24])[H:25])([C:14]([H:26])([H:27])[H:28])[O:15][H:29])([H:9])[O:5][P:10](=[O:11])([Cl:12])[Cl:13])([H:2])[H:21])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '10020\tpi\t10019\t2; 10001\tpi\t10018\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC[C@@]([C@@H:22]1[O:23]P(=O)(Cl)Cl)(C)O.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CC[CH:21]=[C@@H:22]1)O.C1=CC=NC=C1.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > π^*_C=C > π^*_N=C C[C@]1(CCC[C@H]1OP(=O)(Cl)Cl)O.C1=C[CH:23]=[N:22][CH:21]=[CH:20]1.C1=CC=[N:10]C=C1>>C[C@]1(CCC[C@H]1OP(=O)(Cl)Cl)O.[CH-:23]1C=C[CH:20]([CH:21]=[N:22]1)[N+:10]2=CC=CC=C2 10=20;20,21=21,22;22,23=23
10321

---

[H:20][C:6]1=[C:7]([C@:2]([C:4]([C:5]1([H:18])[H:19])([H:16])[H:17])([C:1]([H:13])([H:14])[H:15])[O:3][H:22])[H:21].[O:10]=[P:11]([Cl:8])([Cl:9])[Cl:12]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '16\tsigma\t4\t2; 2\tsigma\t1\t2')
n_O > π^*_P=O C[C@]1(CCC=C1)[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>C[C@]1(CCC=C1)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC=C[C@:22]1([CH3:23])[OH:10].O=P(Cl)(Cl)Cl>>[H:20][OH+:10][C@:22]1=[CH:21]CC=C1.[CH3-:23].O=P(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10323

---

[H:20][C:6]1=[C:7]([C@:2]([C:4]([C:5]1([H:18])[H:19])([H:16])[H:17])([C:1]([H:13])([H:14])[H:15])[O:3][H:22])[H:21].[O:10]=[P:11]([Cl:8])([Cl:9])[Cl:12]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '18\tsigma\t5\t2; 4\tsigma\t2\t2')
n_O > π^*_P=O C[C@]1(CCC=C1)[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>C[C@]1(CCC=C1)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][C@@:23](C=C1)(C)[OH:10].O=P(Cl)(Cl)Cl>>[H:20][OH+:10][C@@-:23](C)C=C[CH:21]=[CH2:22].O=P(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10323

---

[H:20][C:6]1=[C:7]([C@:2]([C:4]([C:5]1([H:18])[H:19])([H:16])[H:17])([C:1]([H:13])([H:14])[H:15])[O:3][H:22])[H:21].[O:10]=[P:11]([Cl:8])([Cl:9])[Cl:12]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '20\tsigma\t6\t2; 5\tsigma\t4\t2')
n_O > π^*_P=O C[C@]1(CCC=C1)[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>C[C@]1(CCC=C1)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1=C[C@]([CH2:23][CH2:22]1)(C)[OH:10].O=P(Cl)(Cl)Cl>>[H:20][OH+:10][C@](C)([CH2-:23])C=[C:21]=[CH2:22].O=P(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10323

---

[H:20][C:6]1=[C:7]([C@:2]([C:4]([C:5]1([H:18])[H:19])([H:16])[H:17])([C:1]([H:13])([H:14])[H:15])[O:3][H:22])[H:21].[O:10]=[P:11]([Cl:8])([Cl:9])[Cl:12]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '8\tsigma\t11\t2')
n_O > π^*_P=O C[C@]1(CCC=C1)[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>C[C@]1(CCC=C1)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_Cl-P C[C@]1(CCC=C1)[OH:10].O=[P:21]([Cl:20])(Cl)Cl>>C[C@]1(CCC=C1)[OH+:10][Cl:20].O=[P-:21](Cl)Cl 10=20;20,21=21
10323

---

[H:10020][C:10006]1=[C:10007]([C@:10002]([C:10004]([C:10005]1([H:10018])[H:10019])([H:10016])[H:10017])([C:10001]([H:10013])([H:10014])[H:10015])[O:10003][H:10022])[H:10021].[H:20][C:6]1=[C:7]([C@:2]([C:4]([C:5]1([H:18])[H:19])([H:16])[H:17])([C:1]([H:13])([H:14])[H:15])[O:3][H:22])[H:21].[O:10]=[P:11]([Cl:8])([Cl:9])[Cl:12]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '10003\tsigma\t10022\t2')
n_O > π^*_P=O C[C@]1(CCC=C1)O.C[C@]1(CCC=C1)[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>C[C@]1(CCC=C1)O.C[C@]1(CCC=C1)[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20][C@@]1(CCC=C1)C.C[C@]1(CCC=C1)[OH:10].O=P(Cl)(Cl)Cl>>[H-:21].C[C@]1(CCC=C1)[OH+:10][O:20][C@@]2(CCC=C2)C.O=P(Cl)(Cl)Cl 10=20;20,21=21
10324

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:24][C:7]1=[C:8]([C@:4]([C:5]([C:6]1([H:22])[H:23])([H:20])[H:21])([C:9]([H:26])([H:27])[H:28])[O@@+:1]([H:2])[P:10]([O-:11])([Cl:12])([Cl:13])[Cl:14])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '22\tsigma\t6\t2; 5\tsigma\t20\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@]1(CCC=C1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC=C1)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH:21]1C=C[C@]([CH:22]1[H:23])(C)[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H-:23].[H:20][N+:10]1=CC=CC=C1.C[C@@]1(C=C[CH:21]=[CH:22]1)[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10326

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:24][C:7]1=[C:8]([C@:4]([C:5]([C:6]1([H:22])[H:23])([H:20])[H:21])([C:9]([H:26])([H:27])[H:28])[O@@+:1]([H:2])[P:10]([O-:11])([Cl:12])([Cl:13])[Cl:14])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '33\tsigma\t19\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@]1(CCC=C1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC=C1)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=C[N:10]=CC=C1.C[C@]1(CCC=C1)[O@@H+]P([O-])(Cl)(Cl)Cl>>[H:20][N+:10]1=CC=C[C-:21]=C1.C[C@]1(CCC=C1)[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10326

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:24][C:7]1=[C:8]([C@:4]([C:5]([C:6]1([H:22])[H:23])([H:20])[H:21])([C:9]([H:26])([H:27])[H:28])[O@@+:1]([H:2])[P:10]([O-:11])([Cl:12])([Cl:13])[Cl:14])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@]1(CCC=C1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC=C1)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([C@@]1([CH2:10][CH2:11]C=C1)C)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][CH2:10][C@](C)(C=C[CH2+:11])[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10326

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:24][C:7]1=[C:8]([C@:4]([C:5]([C:6]1([H:22])[H:23])([H:20])[H:21])([C:9]([H:26])([H:27])[H:28])[O@@+:1]([H:2])[P:10]([O-:11])([Cl:12])([Cl:13])[Cl:14])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tpi\t17\t2; 16\tsigma\t30\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@]1(CCC=C1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC=C1)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-H > π_N=C > σ^*_H-O [H:13][C:12]1=CC=C[N:10]=[CH:11]1.[H:20][O@+:21]([C@@]1(CCC=C1)C)P([O-])(Cl)(Cl)Cl>>[H+:13].[H:20][N:10]1C=CC=[C:12]=[CH:11]1.C[C@]1(CCC=C1)[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
10326

---

[H:20][C:8]1=[C:9]([C@:5]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([C:4]([H:13])([H:14])[H:15])[O:10][P:1]([O-:2])([Cl:11])([Cl:12])[Cl:3])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_O > σ^*_P-Cl C[C@]1(CCC=C1)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C[C@]1(CCC=C1)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@]1(C[CH2:20][CH:21]=C1)OP([O-:10])(Cl)(Cl)Cl>>C[C@@]1(C[CH2:20][O:10]P(O1)(Cl)(Cl)Cl)C=[CH-:21] 10=20;20,21=21
10329

---

[H:20][C:8]1=[C:9]([C@:5]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([C:4]([H:13])([H:14])[H:15])[O:10][P:1]([O-:2])([Cl:11])([Cl:12])[Cl:3])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2; 7\tsigma\t18\t2')
n_O > σ^*_P-Cl C[C@]1(CCC=C1)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C[C@]1(CCC=C1)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > π^*_C=C > σ^*_C-H [H:23][CH:22]1C[C@@]([CH:20]=[CH:21]1)(C)OP([O-:10])(Cl)(Cl)Cl>>[H-:23].C[C@@]12C[CH:22]=[CH:21][CH:20]1[O:10]P(O2)(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10329

---

[H:20][C:8]1=[C:9]([C@:5]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([C:4]([H:13])([H:14])[H:15])[O:10][P:1]([O-:2])([Cl:11])([Cl:12])[Cl:3])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '21\tsigma\t9\t2; 8\tsigma\t7\t2')
n_O > σ^*_P-Cl C[C@]1(CCC=C1)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C[C@]1(CCC=C1)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH2:23]C[C@@]1(C)OP([O-:10])(Cl)(Cl)Cl>>[H:20][O:10]P(O[C@](C)(C[CH2-:23])[C:21]#[CH:22])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10329

---

[H:20][C:8]1=[C:9]([C@:5]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([C:4]([H:13])([H:14])[H:15])[O:10][P:1]([O-:2])([Cl:11])([Cl:12])[Cl:3])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('4\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl C[C@]1(CCC=C1)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C[C@]1(CCC=C1)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_P-Cl [CH3:10][C@:11]1(CCC=C1)O[P:20]([O-])(Cl)(Cl)[Cl:21]>>[CH3:10][P:20]([O-])(O[C@+:11]1CCC=C1)(Cl)Cl.[Cl-:21] 10,11=10,20;20,21=21
10329

---

[H:20][C:8]1=[C:9]([C@:5]([C:6]([C:7]1([H:18])[H:19])([H:16])[H:17])([C:4]([H:13])([H:14])[H:15])[O:10][P:1]([O-:2])([Cl:11])([Cl:12])[Cl:3])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tpi\t8\t2; 7\tsigma\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl C[C@]1(CCC=C1)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>C[C@]1(CCC=C1)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
σ_C-C > π_C=C > σ^*_P-Cl C[C@]1([CH2:13][CH2:12][CH:11]=[CH:10]1)O[P:20]([O-])(Cl)(Cl)[Cl:21]>>C[C@]1([CH:10]([P:20](O1)([O-])(Cl)Cl)[CH:11]=[CH2:12])[CH2+:13].[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
10329

---

[H:27][C:14]1=[C:15]([C:16](=[N:1][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:22][C:7]1=[C:8]([C@:4]([C:3]([C:6]1([H:20])[H:21])([H:2])[H:19])([C:9]([H:24])([H:25])[H:26])[O:5][P:10](=[O:11])([Cl:12])[Cl:13])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '20\tsigma\t6\t2; 3\tsigma\t2\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC=C[C@:22]1(C)[O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@:22]1=[CH:21]CC=C1.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-H [H:20][CH:21]1C=C[C@]([CH:22]1[H:23])(C)OP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H-:23].[H:20][N+:10]1=CC=CC=C1.C[C@@]1(C=C[CH:21]=[CH:22]1)OP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10332

---

[H:27][C:14]1=[C:15]([C:16](=[N:1][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:22][C:7]1=[C:8]([C@:4]([C:3]([C:6]1([H:20])[H:21])([H:2])[H:19])([C:9]([H:24])([H:25])[H:26])[O:5][P:10](=[O:11])([Cl:12])[Cl:13])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '24\tsigma\t9\t2; 4\tsigma\t3\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC=C[C@:22]1(C)[O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@:22]1=[CH:21]CC=C1.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@:22]1([CH2:23]CC=C1)OP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2-:23]CC=C[C@:22](=[CH2:21])OP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10332

---

[H:27][C:14]1=[C:15]([C:16](=[N:1][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:22][C:7]1=[C:8]([C@:4]([C:3]([C:6]1([H:20])[H:21])([H:2])[H:19])([C:9]([H:24])([H:25])[H:26])[O:5][P:10](=[O:11])([Cl:12])[Cl:13])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '24\tsigma\t9\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC=C[C@:22]1(C)[O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@:22]1=[CH:21]CC=C1.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@:22]1(CCC=C1)[O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH2:21]=[C@@:22]1CCC=C1.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10332

---

[H:27][C:14]1=[C:15]([C:16](=[N:1][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:22][C:7]1=[C:8]([C@:4]([C:3]([C:6]1([H:20])[H:21])([H:2])[H:19])([C:9]([H:24])([H:25])[H:26])[O:5][P:10](=[O:11])([Cl:12])[Cl:13])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '27\tsigma\t14\t2; 18\tpi\t17\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC=C[C@:22]1(C)[O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@:22]1=[CH:21]CC=C1.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=[N:10][CH:23]=[CH:22]1.C[C@]1(CCC=C1)OP(=O)(Cl)Cl>>[H:20][N+:10]1=CC=[C:21]=[CH:22][CH-:23]1.C[C@]1(CCC=C1)OP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10332

---

[H:27][C:14]1=[C:15]([C:16](=[N:1][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:22][C:7]1=[C:8]([C@:4]([C:3]([C:6]1([H:20])[H:21])([H:2])[H:19])([C:9]([H:24])([H:25])[H:26])[O:5][P:10](=[O:11])([Cl:12])[Cl:13])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('14\tpi\t15\t2; 16\tsigma\t29\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC=C[C@:22]1(C)[O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@:22]1=[CH:21]CC=C1.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_C-H > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC=C[C@:22]1(C)[O:23]P(=O)(Cl)Cl.[H:13][C:12]1=NC=C[CH:10]=[CH:11]1>>[H+:13].[H:20][CH:10]1C=CN=[C:12]=[CH:11]1.C[C@@:22]1=[CH:21]CC=C1.[O-:23]P(=O)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
10332

---

[H:27][C:14]1=[C:15]([C:16](=[N:1][C:17](=[C:18]1[H:31])[H:30])[H:29])[H:28].[H:10022][C:10007]1=[C:10008]([C@:10004]([C:10003]([C:10006]1([H:10020])[H:10021])([H:10002])[H:10019])([C:10009]([H:10024])([H:10025])[H:10026])[O:10005][P:10010](=[O:10011])([Cl:10012])[Cl:10013])[H:10023].[H:22][C:7]1=[C:8]([C@:4]([C:3]([C:6]1([H:20])[H:21])([H:2])[H:19])([C:9]([H:24])([H:25])[H:26])[O:5][P:10](=[O:11])([Cl:12])[Cl:13])[H:23]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('10003\tsigma\t10002\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21]1CC=C[C@:22]1(C)[O:23]P(=O)(Cl)Cl.C[C@]1(CCC=C1)OP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@:22]1=[CH:21]CC=C1.C[C@]1(CCC=C1)OP(=O)(Cl)Cl.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > σ^*_C-O [H:11][CH:10]1CC=C[C@]1(C)OP(=O)(Cl)Cl.[H:20][CH:21]1CC=C[C@:22]1(C)[O:23]P(=O)(Cl)Cl.C1=CC=NC=C1>>[H+:11].[H:20][CH:10]1CC=C[C@]1(C)OP(=O)(Cl)Cl.C[C@@:22]1=[CH:21]CC=C1.C1=CC=NC=C1.[O-:23]P(=O)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10334

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:24][C:7]1=[C:8]([C@:4]([C:5]([C:6]1([H:22])[H:23])([H:20])[H:21])([C:9]([H:26])([H:27])[H:28])[O@+:1]([H:2])[P:10]([O-:11])([Cl:12])([Cl:13])[Cl:14])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '4\tsigma\t9\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC=C1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC=C1)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-C [CH3:21][C@:20]1(CCC=C1)[O@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[CH3-:21].C1C[C@:20](C=C1)([N+:10]2=CC=CC=C2)[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10335

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:24][C:7]1=[C:8]([C@:4]([C:5]([C:6]1([H:22])[H:23])([H:20])[H:21])([C:9]([H:26])([H:27])[H:28])[O@+:1]([H:2])[P:10]([O-:11])([Cl:12])([Cl:13])[Cl:14])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t5\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC=C1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC=C1)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]([C@@]1([CH2:11][CH2:10]C=C1)C)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][CH2:10]C=C[C@@](C)([CH2+:11])[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10335

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:24][C:7]1=[C:8]([C@:4]([C:5]([C:6]1([H:22])[H:23])([H:20])[H:21])([C:9]([H:26])([H:27])[H:28])[O@+:1]([H:2])[P:10]([O-:11])([Cl:12])([Cl:13])[Cl:14])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('8\tpi\t7\t2; 6\tsigma\t22\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC=C1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC=C1)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][CH:12]1C[C@@]([CH:10]=[CH:11]1)(C)[O@+:21]([H:20])P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H+:13].[H:20][CH:10]1[CH:11]=[CH:12]C[C@@]1(C)[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;12,13=11,12;20,21=21
10335

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:24][C:7]1=[C:8]([C@:4]([C:5]([C:6]1([H:22])[H:23])([H:20])[H:21])([C:9]([H:26])([H:27])[H:28])[O@+:1]([H:2])[P:10]([O-:11])([Cl:12])([Cl:13])[Cl:14])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t11\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC=C1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC=C1)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_P-O > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC=C1)C)[P:10]([O-:11])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][P:10]([O:21][C@@]1(CCC=C1)C)(Cl)(Cl)Cl.C1=CC=NC=C1.[O:11] 10,11=10,20;20,21=21
10335

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:24][C:7]1=[C:8]([C@:4]([C:5]([C:6]1([H:22])[H:23])([H:20])[H:21])([C:9]([H:26])([H:27])[H:28])[O@+:1]([H:2])[P:10]([O-:11])([Cl:12])([Cl:13])[Cl:14])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('17\tsigma\t16\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC=C1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC=C1)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC=C1)C)P([O-])(Cl)(Cl)Cl.C1=[CH:11][CH:10]=NC=C1>>[H:20][CH:10]=NC=CC=[CH+:11].C[C@]1(CCC=C1)[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10335

---

[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:24][C:7]1=[C:8]([C@:4]([C:5]([C:6]1([H:22])[H:23])([H:20])[H:21])([C:9]([H:26])([H:27])[H:28])[O@+:1]([H:2])[P:10]([O-:11])([Cl:12])([Cl:13])[Cl:14])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('18\tpi\t19\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC=C1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC=C1)[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC=C1)C)P([O-])(Cl)(Cl)Cl.C1=CC=N[CH:10]=[CH:11]1>>[H:20][CH:10]1[CH+:11]C=CC=N1.C[C@]1(CCC=C1)[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10335

---

[H:10029][C:10015]1=[C:10016]([C:10017](=[N:10003][C:10018](=[C:10019]1[H:10033])[H:10032])[H:10031])[H:10030].[H:29][C:15]1=[C:16]([C:17](=[N:3][C:18](=[C:19]1[H:33])[H:32])[H:31])[H:30].[H:24][C:7]1=[C:8]([C@:4]([C:5]([C:6]1([H:22])[H:23])([H:20])[H:21])([C:9]([H:26])([H:27])[H:28])[O@+:1]([H:2])[P:10]([O-:11])([Cl:12])([Cl:13])[Cl:14])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10019\tpi\t10018\t2; 10003\tpi\t10017\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@]1(CCC=C1)C)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC=C1)[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10=20;20,21=21
n_N > π^*_C=C > π^*_N=C C[C@]1(CCC=C1)[O@H+]P([O-])(Cl)(Cl)Cl.C1=C[CH:23]=[N:22][CH:21]=[CH:20]1.C1=CC=[N:10]C=C1>>C[C@]1(CCC=C1)[O@H+]P([O-])(Cl)(Cl)Cl.[CH-:23]1C=C[CH:20]([CH:21]=[N:22]1)[N+:10]2=CC=CC=C2 10=20;20,21=21,22;22,23=23
10336

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:7]1([C:6]([C@@:4]([C@:9]([C:8]1([H:26])[H:27])([C:10]([H:28])([H:29])[H:30])[O:11][H:31])([H:5])[O@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:22])[H:23])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '20\tpi\t21\t2; 17\tpi\t18\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCC[C@@]1(C)O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl)O 10=20;20,21=21
n_N > π^*_C=C > π^*_C=C C[C@]1(CCC[C@H]1[O@H+]P([O-])(Cl)(Cl)Cl)O.[CH:22]1=[CH:23]C=[N:10][CH:20]=[CH:21]1>>C[C@]1(CCC[C@H]1[O@H+]P([O-])(Cl)(Cl)Cl)O.[CH-:23]1[CH:22]=[CH:21][CH:20]=[N+:10]=C1 10=20;20,21=21,22;22,23=23
10338

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:7]1([C:6]([C@@:4]([C@:9]([C:8]1([H:26])[H:27])([C:10]([H:28])([H:29])[H:30])[O:11][H:31])([H:5])[O@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:22])[H:23])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('19\tpi\t3\t2; 20\tsigma\t35\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCC[C@@]1(C)O)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl)O 10=20;20,21=21
σ_C-H > π_C=N > σ^*_H-O [H:13][C:12]1=CC=C[CH:10]=[N:11]1.[H:20][O@@+:21]([C@@H]1CCC[C@@]1(C)O)P([O-])(Cl)(Cl)Cl>>[H+:13].[H:20][CH:10]1C=CC=[C:12]=[N:11]1.C[C@]1(CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl)O 10,11=10,20;12,13=11,12;20,21=21
10338

---

[H:10032][C:10017]1=[C:10018]([C:10019](=[N:10003][C:10020](=[C:10021]1[H:10036])[H:10035])[H:10034])[H:10033].[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:24][C:7]1([C:6]([C@@:4]([C@:9]([C:8]1([H:26])[H:27])([C:10]([H:28])([H:29])[H:30])[O:11][H:31])([H:5])[O@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:22])[H:23])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10035\tsigma\t10020\t2; 10003\tpi\t10019\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCC[C@@]1(C)O)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl)O.C1=CC=NC=C1 10=20;20,21=21
n_N > σ^*_H-C > π^*_N=C [H:20][C:21]1=CC=C[CH:23]=[N:22]1.C[C@]1(CCC[C@H]1[O@H+]P([O-])(Cl)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1[O@H+]P([O-])(Cl)(Cl)Cl)O.[CH-:23]1C=CC=[C:21]=[N:22]1 10=20;20,21=21,22;22,23=23
10339

---

[H:32][C:17]1=[C:18]([C:19](=[N:3][C:20](=[C:21]1[H:36])[H:35])[H:34])[H:33].[H:10024][C:10007]1([C:10006]([C@@:10004]([C@:10009]([C:10008]1([H:10026])[H:10027])([C:10010]([H:10028])([H:10029])[H:10030])[O:10011][H:10031])([H:10005])[O@+:10001]([H:10002])[P:10012]([O-:10013])([Cl:10014])([Cl:10015])[Cl:10016])([H:10022])[H:10023])[H:10025].[H:24][C:7]1([C:6]([C@@:4]([C@:9]([C:8]1([H:26])[H:27])([C:10]([H:28])([H:29])[H:30])[O:11][H:31])([H:5])[O@+:1]([H:2])[P:12]([O-:13])([Cl:14])([Cl:15])[Cl:16])([H:22])[H:23])[H:25]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10001\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCC[C@@]1(C)O)P([O-])(Cl)(Cl)Cl.C[C@]1(CCC[C@H]1[O@H+]P([O-])(Cl)(Cl)Cl)O.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@]1(CCC[C@H]1[O@H+]P([O-])(Cl)(Cl)Cl)O.C[C@]1(CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@@+:21]([C@@H]1CCC[C@@]1(C)O)P([O-])(Cl)(Cl)Cl.C[C@]1(CCC[C@H]1[O@H+:10]P([O-])(Cl)(Cl)Cl)O.C1=CC=NC=C1>>[H][O@@+2:10]([H:20])([C@@H]1CCC[C@@]1(C)O)P([O-])(Cl)(Cl)Cl.C[C@]1(CCC[C@H]1[O:21]P([O-])(Cl)(Cl)Cl)O.C1=CC=NC=C1 10=20;20,21=21
10340

---

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C:4]([H:18])([C:5]([H:19])([H:20])[C:6]([H:21])([H:22])[H:23])[O-:3].[O:10]=[P:11]([Cl:7])([Cl:8])[Cl:9].[Na+:12]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '13\tsigma\t1\t2')
n_O > π^*_P=O CCC(CC)[O-:10].[O:21]=[P:20](Cl)(Cl)Cl.[Na+]>>CCC(CC)[O:10][P:20]([O-:21])(Cl)(Cl)Cl.[Na+] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]CC(CC)[O-:10].O=P(Cl)(Cl)Cl.[Na+]>>[H:20][O:10]C(CC)C[CH2-:21].O=P(Cl)(Cl)Cl.[Na+] 10=20;20,21=21
10341

---

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C:4]([H:18])([C:5]([H:19])([H:20])[C:6]([H:21])([H:22])[H:23])[O-:3].[O:10]=[P:11]([Cl:7])([Cl:8])[Cl:9].[Na+:12]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '16\tsigma\t2\t2')
n_O > π^*_P=O CCC(CC)[O-:10].[O:21]=[P:20](Cl)(Cl)Cl.[Na+]>>CCC(CC)[O:10][P:20]([O-:21])(Cl)(Cl)Cl.[Na+] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)C(CC)[O-:10].O=P(Cl)(Cl)Cl.[Na+]>>[H:20][O:10]C(CC)[CH-:21]C.O=P(Cl)(Cl)Cl.[Na+] 10=20;20,21=21
10341

---

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C:4]([H:18])([C:5]([H:19])([H:20])[C:6]([H:21])([H:22])[H:23])[O-:3].[O:10010]=[P:10011]([Cl:10007])([Cl:10008])[Cl:10009].[O:10]=[P:11]([Cl:7])([Cl:8])[Cl:9].[Na+:12]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('10011\tsigma\t10007\t2', '11\tpi\t10\t2')
n_O > π^*_P=O CCC(CC)[O-:10].O=P(Cl)(Cl)Cl.[O:21]=[P:20](Cl)(Cl)Cl.[Na+]>>CCC(CC)[O:10][P:20]([O-:21])(Cl)(Cl)Cl.O=P(Cl)(Cl)Cl.[Na+] 10=20;20,21=21
σ_P-Cl > π^*_P=O CCC(CC)[O-].O=[P:10]([Cl:11])(Cl)Cl.[O:21]=[P:20](Cl)(Cl)Cl.[Na+]>>CCC(CC)[O-].[O-:21][P:20]([P:10](=O)(Cl)Cl)(Cl)(Cl)Cl.[Na+].[Cl+:11] 10,11=10,20;20,21=21
10343

---

[H:12][C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[C:6]([H:17])([C:7]([H:18])([H:19])[C:8]([H:20])([H:21])[H:22])[O:9][P:1]([O-:2])([Cl:10])([Cl:11])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > σ^*_P-Cl CCC(CC)O[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>CCC(CC)O[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:20][CH:21](CC)OP([O-:10])(Cl)(Cl)Cl>>CC[CH-:21]OP([O:10][CH2:20]C)(Cl)(Cl)Cl 10=20;20,21=21
10344

---

[H:28][C:13]1=[C:14]([C:15](=[N:1][C:16](=[C:17]1[H:32])[H:31])[H:30])[H:29].[H:19][C:6]([H:20])([H:21])[C:3]([H:2])([H:18])[C:4]([H:22])([C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[H:27])[O:5][P:9](=[O:10])([Cl:11])[Cl:12]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '22\tsigma\t4\t2; 5\tsigma\t9\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[CH:22](CC)[O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[CH:22]=[CH:21]C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_O-P [H:20][C:21](CC)(CC)[O:22][P:23](=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[C:21](=[O:22])CC.O=[P-:23](Cl)Cl 10=20;20,21=21,22;22,23=23
10347

---

[H:28][C:13]1=[C:14]([C:15](=[N:1][C:16](=[C:17]1[H:32])[H:31])[H:30])[H:29].[H:19][C:6]([H:20])([H:21])[C:3]([H:2])([H:18])[C:4]([H:22])([C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[H:27])[O:5][P:9](=[O:10])([Cl:11])[Cl:12]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '32\tsigma\t17\t2; 13\tpi\t14\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[CH:22](CC)[O:23]P(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.CC[CH:22]=[CH:21]C.[O-:23]P(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=C[N:10]=C[CH:23]=[CH:22]1.CCC(CC)OP(=O)(Cl)Cl>>[H:20][N+:10]1=C[CH-:23][CH:22]=[C:21]=C1.CCC(CC)OP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10347

---

[H:21][C:1]([H:22])([H:23])[C@:2]([H:4])([C:5]([H:24])([H:25])[C:6]([H:26])([H:27])[C:7]([H:28])([H:29])[O:3][H:30])[O:8][S:9](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17].[O:10]=[P:11]([Cl:18])([Cl:19])[Cl:20]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '4\tsigma\t2\t2; 5\tsigma\t6\t2')
n_O > π^*_P=O C[C@H](CCC[OH:10])OS(=O)(=O)C(F)(F)F.[O:21]=[P:20](Cl)(Cl)Cl>>C[C@H](CCC[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21](C)([CH2:22][CH2:23]C[OH:10])OS(=O)(=O)C(F)(F)F.O=P(Cl)(Cl)Cl>>[H:20][OH+:10]C[CH2-:23].C[C@:21](=[CH2:22])OS(=O)(=O)C(F)(F)F.O=P(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10350

---

[H:21][C:1]([H:22])([H:23])[C@:2]([H:4])([C:5]([H:24])([H:25])[C:6]([H:26])([H:27])[C:7]([H:28])([H:29])[O:3][H:30])[O:8][S:9](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17].[O:10]=[P:11]([Cl:18])([Cl:19])[Cl:20]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('6\tsigma\t26\t2', '11\tpi\t10\t2')
n_O > π^*_P=O C[C@H](CCC[OH:10])OS(=O)(=O)C(F)(F)F.[O:21]=[P:20](Cl)(Cl)Cl>>C[C@H](CCC[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_C-H > π^*_P=O [H:11][CH:10](C[C@@H](C)OS(=O)(=O)C(F)(F)F)CO.[O:21]=[P:20](Cl)(Cl)Cl>>[H+:11].C[C@H](C[CH:10](CO)[P:20]([O-:21])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21
10350

---

[H:10021][C:10001]([H:10022])([H:10023])[C@:10002]([H:10004])([C:10005]([H:10024])([H:10025])[C:10006]([H:10026])([H:10027])[C:10007]([H:10028])([H:10029])[O:10003][H:10030])[O:10008][S:10009](=[O:10012])(=[O:10013])[C:10014]([F:10015])([F:10016])[F:10017].[H:21][C:1]([H:22])([H:23])[C@:2]([H:4])([C:5]([H:24])([H:25])[C:6]([H:26])([H:27])[C:7]([H:28])([H:29])[O:3][H:30])[O:8][S:9](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17].[O:10]=[P:11]([Cl:18])([Cl:19])[Cl:20]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '10003\tsigma\t10030\t2')
n_O > π^*_P=O C[C@H](CCCO)OS(=O)(=O)C(F)(F)F.C[C@H](CCC[OH:10])OS(=O)(=O)C(F)(F)F.[O:21]=[P:20](Cl)(Cl)Cl>>C[C@H](CCCO)OS(=O)(=O)C(F)(F)F.C[C@H](CCC[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]CCC[C@@H](C)OS(=O)(=O)C(F)(F)F.C[C@H](CCC[OH:10])OS(=O)(=O)C(F)(F)F.O=P(Cl)(Cl)Cl>>[H-:21].C[C@H](CCC[OH+:10][O:20]CCC[C@@H](C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.O=P(Cl)(Cl)Cl 10=20;20,21=21
10351

---

[H:37][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:41])[H:40])[H:39])[H:38].[H:34][C:9]([H:35])([H:36])[C@:7]([H:8])([C:6]([H:32])([H:33])[C:5]([H:30])([H:31])[C:4]([H:28])([H:29])[O@@+:1]([H:2])[P:18]([O-:19])([Cl:20])([Cl:21])[Cl:22])[O:10][S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '24\tpi\t23\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CCC[O:21]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_C=C C[C@H](CCC[O@@H+]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F.[CH:21]1=[CH:20]C=[N:10]C=C1>>C[C@H](CCC[O@@H+]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F.[CH-:21]1C=C[N+:10]2=C[CH:20]21 10=20;20,21=21
10353

---

[H:37][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:41])[H:40])[H:39])[H:38].[H:34][C:9]([H:35])([H:36])[C@:7]([H:8])([C:6]([H:32])([H:33])[C:5]([H:30])([H:31])[C:4]([H:28])([H:29])[O@@+:1]([H:2])[P:18]([O-:19])([Cl:20])([Cl:21])[Cl:22])[O:10][S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '37\tsigma\t23\t2; 27\tpi\t26\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CCC[O:21]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=[N:10][CH:23]=[CH:22]1.C[C@H](CCC[O@@H+]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F>>[H:20][N+:10]1=CC=[C:21]=[CH:22][CH-:23]1.C[C@H](CCC[O@@H+]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
10353

---

[H:37][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:41])[H:40])[H:39])[H:38].[H:34][C:9]([H:35])([H:36])[C@:7]([H:8])([C:6]([H:32])([H:33])[C:5]([H:30])([H:31])[C:4]([H:28])([H:29])[O@@+:1]([H:2])[P:18]([O-:19])([Cl:20])([Cl:21])[Cl:22])[O:10][S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CCC[O:21]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([CH2:11][CH2:10]C[C@@H](C)OS(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][CH2:10]C[C@@H](C)OS(=O)(=O)C(F)(F)F.[CH2+:11][O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10353

---

[H:37][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:41])[H:40])[H:39])[H:38].[H:34][C:9]([H:35])([H:36])[C@:7]([H:8])([C:6]([H:32])([H:33])[C:5]([H:30])([H:31])[C:4]([H:28])([H:29])[O@@+:1]([H:2])[P:18]([O-:19])([Cl:20])([Cl:21])[Cl:22])[O:10][S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t7\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CCC[O:21]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@@:11](C)(CCC[O@@+:21]([H:20])P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H:10][H:20].C[C@+:11](CCC[O:21]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1 10,11=10,20;20,21=21
10353

---

[H:37][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:41])[H:40])[H:39])[H:38].[H:34][C:9]([H:35])([H:36])[C@:7]([H:8])([C:6]([H:32])([H:33])[C:5]([H:30])([H:31])[C:4]([H:28])([H:29])[O@@+:1]([H:2])[P:18]([O-:19])([Cl:20])([Cl:21])[Cl:22])[O:10][S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t7\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CCC[O:21]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@+:21](CCC[C@@H:11](C)[O:10]S(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][O:10]S(=O)(=O)C(F)(F)F.C[C@@H+:11]CCC[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10353

---

[H:37][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:41])[H:40])[H:39])[H:38].[H:34][C:9]([H:35])([H:36])[C@:7]([H:8])([C:6]([H:32])([H:33])[C:5]([H:30])([H:31])[C:4]([H:28])([H:29])[O@@+:1]([H:2])[P:18]([O-:19])([Cl:20])([Cl:21])[Cl:22])[O:10][S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('32\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CCC[O:21]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](CC[O@@+:21]([H:20])P([O-])(Cl)(Cl)Cl)[C@@H](C)OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1>>[H:10][H:20].C[C@H]([CH+:11]CC[O:21]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1 10,11=10,20;20,21=21
10353

---

[H:37][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:41])[H:40])[H:39])[H:38].[H:10034][C:10009]([H:10035])([H:10036])[C@:10007]([H:10008])([C:10006]([H:10032])([H:10033])[C:10005]([H:10030])([H:10031])[C:10004]([H:10028])([H:10029])[O@@+:10001]([H:10002])[P:10018]([O-:10019])([Cl:10020])([Cl:10021])[Cl:10022])[O:10010][S:10011](=[O:10012])(=[O:10013])[C:10014]([F:10015])([F:10016])[F:10017].[H:34][C:9]([H:35])([H:36])[C@:7]([H:8])([C:6]([H:32])([H:33])[C:5]([H:30])([H:31])[C:4]([H:28])([H:29])[O@@+:1]([H:2])[P:18]([O-:19])([Cl:20])([Cl:21])[Cl:22])[O:10][S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.C[C@H](CCC[O@@H+]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CCC[O@@H+]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F.C[C@H](CCC[O:21]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][O@+:10](CCC[C@@H](C)OS(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.[H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H+:11].[H:20][O@+:10](CCC[C@@H](C)OS(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.C[C@H](CCC[O:21]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1 10,11=10,20;20,21=21
10355

---

[H:21][C:4]([H:22])([H:23])[C@:5]([H:6])([C:7]([H:24])([H:25])[C:8]([H:26])([H:27])[C:9]([H:28])([H:29])[O:10][P:1]([O-:2])([Cl:11])([Cl:12])[Cl:3])[O:13][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t7\t2')
n_O > σ^*_P-Cl C[C@H](CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21])OS(=O)(=O)C(F)(F)F>>C[C@H](CCCO[P:20](=[O:10])(Cl)Cl)OS(=O)(=O)C(F)(F)F.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H:20]([CH2:21]CCOP([O-:10])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F>>C[C@@H:20]([O:10]P(OCC[CH2-:21])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
10356

---

[H:21][C:4]([H:22])([H:23])[C@:5]([H:6])([C:7]([H:24])([H:25])[C:8]([H:26])([H:27])[C:9]([H:28])([H:29])[O:10][P:1]([O-:2])([Cl:11])([Cl:12])[Cl:3])[O:13][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '5\tsigma\t13\t2')
n_O > σ^*_P-Cl C[C@H](CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21])OS(=O)(=O)C(F)(F)F>>C[C@H](CCCO[P:20](=[O:10])(Cl)Cl)OS(=O)(=O)C(F)(F)F.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@H:20](CCCOP([O-:10])(Cl)(Cl)Cl)[O:21]S(=O)(=O)C(F)(F)F>>C[C@H:20]1CCCOP([O:10]1)(Cl)(Cl)Cl.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
10356

---

[H:21][C:4]([H:22])([H:23])[C@:5]([H:6])([C:7]([H:24])([H:25])[C:8]([H:26])([H:27])[C:9]([H:28])([H:29])[O:10][P:1]([O-:2])([Cl:11])([Cl:12])[Cl:3])[O:13][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tsigma\t7\t2; 5\tsigma\t13\t2')
n_O > σ^*_P-Cl C[C@H](CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21])OS(=O)(=O)C(F)(F)F>>C[C@H](CCCO[P:20](=[O:10])(Cl)Cl)OS(=O)(=O)C(F)(F)F.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCOP([O-:10])(Cl)(Cl)Cl)[C@@H:22](C)[O:23]S(=O)(=O)C(F)(F)F>>[H:20][O:10]P(OCC[CH:21]=[C@H:22]C)(Cl)(Cl)Cl.C(F)(F)(F)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
10356

---

[H:21][C:4]([H:22])([H:23])[C@:5]([H:6])([C:7]([H:24])([H:25])[C:8]([H:26])([H:27])[C:9]([H:28])([H:29])[O:10][P:1]([O-:2])([Cl:11])([Cl:12])[Cl:3])[O:13][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > σ^*_P-Cl C[C@H](CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21])OS(=O)(=O)C(F)(F)F>>C[C@H](CCCO[P:20](=[O:10])(Cl)Cl)OS(=O)(=O)C(F)(F)F.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21](C)(CCCOP([O-:10])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F>>[H:20][O:10]P(OCCC[C@@-:21](C)OS(=O)(=O)C(F)(F)F)(Cl)(Cl)Cl 10=20;20,21=21
10356

---

[H:21][C:4]([H:22])([H:23])[C@:5]([H:6])([C:7]([H:24])([H:25])[C:8]([H:26])([H:27])[C:9]([H:28])([H:29])[O:10][P:1]([O-:2])([Cl:11])([Cl:12])[Cl:3])[O:13][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '8\tsigma\t7\t2')
n_O > σ^*_P-Cl C[C@H](CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21])OS(=O)(=O)C(F)(F)F>>C[C@H](CCCO[P:20](=[O:10])(Cl)Cl)OS(=O)(=O)C(F)(F)F.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C C[C@H]([CH2:21][CH2:20]COP([O-:10])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F>>C[C@H]([CH2-:21])OS(=O)(=O)C(F)(F)F.[CH2:20]1COP([O:10]1)(Cl)(Cl)Cl 10=20;20,21=21
10356

---

[H:21][C:4]([H:22])([H:23])[C@:5]([H:6])([C:7]([H:24])([H:25])[C:8]([H:26])([H:27])[C:9]([H:28])([H:29])[O:10][P:1]([O-:2])([Cl:11])([Cl:12])[Cl:3])[O:13][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_P-Cl C[C@H](CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21])OS(=O)(=O)C(F)(F)F>>C[C@H](CCCO[P:20](=[O:10])(Cl)Cl)OS(=O)(=O)C(F)(F)F.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@H](CC[CH2:20][O:21]P([O-:10])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F>>C[C@H](CC[CH2:20][O:10]P([O-:21])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
10356

---

[H:21][C:4]([H:22])([H:23])[C@:5]([H:6])([C:7]([H:24])([H:25])[C:8]([H:26])([H:27])[C:9]([H:28])([H:29])[O:10][P:1]([O-:2])([Cl:11])([Cl:12])[Cl:3])[O:13][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t5\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl C[C@H](CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21])OS(=O)(=O)C(F)(F)F>>C[C@H](CCCO[P:20](=[O:10])(Cl)Cl)OS(=O)(=O)C(F)(F)F.[Cl-:21] 10=20;20,21=21
σ_C-C > σ^*_P-Cl C[C@H:11]([CH2:10]CCO[P:20]([O-])(Cl)(Cl)[Cl:21])OS(=O)(=O)C(F)(F)F>>C[C@@H+:11]OS(=O)(=O)C(F)(F)F.C1CO[P:20]([CH2:10]1)([O-])(Cl)Cl.[Cl-:21] 10,11=10,20;20,21=21
10356

---

[H:21][C:4]([H:22])([H:23])[C@:5]([H:6])([C:7]([H:24])([H:25])[C:8]([H:26])([H:27])[C:9]([H:28])([H:29])[O:10][P:1]([O-:2])([Cl:11])([Cl:12])[Cl:3])[O:13][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('28\tsigma\t9\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl C[C@H](CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21])OS(=O)(=O)C(F)(F)F>>C[C@H](CCCO[P:20](=[O:10])(Cl)Cl)OS(=O)(=O)C(F)(F)F.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_P-Cl [H:10][CH:11](CC[C@@H](C)OS(=O)(=O)C(F)(F)F)O[P:20]([O-])(Cl)(Cl)[Cl:21]>>[H:10][P:20]([O-])(O[CH+:11]CC[C@@H](C)OS(=O)(=O)C(F)(F)F)(Cl)Cl.[Cl-:21] 10,11=10,20;20,21=21
10356

---

[H:35][C:22]1=[C:23]([C:24](=[N:1][C:25](=[C:26]1[H:39])[H:38])[H:37])[H:36].[H:32][C:14]([H:33])([H:34])[C@:4]([H:13])([C:3]([H:2])([H:27])[C:6]([H:28])([H:29])[C:7]([H:30])([H:31])[O:8][P:9](=[O:10])([Cl:11])[Cl:12])[O:5][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '5\tsigma\t15\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCOP(=O)(Cl)Cl)[C@@H:22](C)[O:23]S(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H:22]=[CH:21]CCOP(=O)(Cl)Cl.C(F)(F)(F)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_O-S C[C@H](CCCOP(=O)(Cl)Cl)[O:20][S:21](=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>C[C@H](CCCOP(=O)(Cl)Cl)[O:20][N+:10]1=CC=CC=C1.C(F)(F)(F)[S-:21](=O)=O 10=20;20,21=21
10359

---

[H:35][C:22]1=[C:23]([C:24](=[N:1][C:25](=[C:26]1[H:39])[H:38])[H:37])[H:36].[H:32][C:14]([H:33])([H:34])[C@:4]([H:13])([C:3]([H:2])([H:27])[C:6]([H:28])([H:29])[C:7]([H:30])([H:31])[O:8][P:9](=[O:10])([Cl:11])[Cl:12])[O:5][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '15\tsigma\t18\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCOP(=O)(Cl)Cl)[C@@H:22](C)[O:23]S(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H:22]=[CH:21]CCOP(=O)(Cl)Cl.C(F)(F)(F)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_S-C C[C@H](CCCOP(=O)(Cl)Cl)O[S:20](=O)(=O)[C:21](F)(F)F.C1=CC=[N:10]C=C1>>C[C@H](CCCOP(=O)(Cl)Cl)O[S:20](=O)(=O)[N+:10]1=CC=CC=C1.[C-:21](F)(F)F 10=20;20,21=21
10359

---

[H:35][C:22]1=[C:23]([C:24](=[N:1][C:25](=[C:26]1[H:39])[H:38])[H:37])[H:36].[H:32][C:14]([H:33])([H:34])[C@:4]([H:13])([C:3]([H:2])([H:27])[C:6]([H:28])([H:29])[C:7]([H:30])([H:31])[O:8][P:9](=[O:10])([Cl:11])[Cl:12])[O:5][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '22\tpi\t23\t2; 24\tsigma\t37\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCOP(=O)(Cl)Cl)[C@@H:22](C)[O:23]S(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H:22]=[CH:21]CCOP(=O)(Cl)Cl.C(F)(F)(F)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C=C > σ^*_C-H [H:23][C:22]1=[N:10]C=C[CH:20]=[CH:21]1.C[C@H](CCCOP(=O)(Cl)Cl)OS(=O)(=O)C(F)(F)F>>[H-:23].C[C@H](CCCOP(=O)(Cl)Cl)OS(=O)(=O)C(F)(F)F.C1=C[N+:10]2=[C:22]=[CH:21][CH:20]21 10=20;20,21=21,22;22,23=23
10359

---

[H:35][C:22]1=[C:23]([C:24](=[N:1][C:25](=[C:26]1[H:39])[H:38])[H:37])[H:36].[H:32][C:14]([H:33])([H:34])[C@:4]([H:13])([C:3]([H:2])([H:27])[C:6]([H:28])([H:29])[C:7]([H:30])([H:31])[O:8][P:9](=[O:10])([Cl:11])[Cl:12])[O:5][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '23\tpi\t22\t2; 26\tsigma\t39\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCOP(=O)(Cl)Cl)[C@@H:22](C)[O:23]S(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H:22]=[CH:21]CCOP(=O)(Cl)Cl.C(F)(F)(F)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C=C > σ^*_C-H [H:23][C:22]1=C[N:10]=C[CH:20]=[CH:21]1.C[C@H](CCCOP(=O)(Cl)Cl)OS(=O)(=O)C(F)(F)F>>[H-:23].C[C@H](CCCOP(=O)(Cl)Cl)OS(=O)(=O)C(F)(F)F.[CH:21]1=[C:22]=C[N+:10]2=C[CH:20]21 10=20;20,21=21,22;22,23=23
10359

---

[H:35][C:22]1=[C:23]([C:24](=[N:1][C:25](=[C:26]1[H:39])[H:38])[H:37])[H:36].[H:32][C:14]([H:33])([H:34])[C@:4]([H:13])([C:3]([H:2])([H:27])[C:6]([H:28])([H:29])[C:7]([H:30])([H:31])[O:8][P:9](=[O:10])([Cl:11])[Cl:12])[O:5][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('16\tpi\t15\t2; 18\tsigma\t19\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCOP(=O)(Cl)Cl)[C@@H:22](C)[O:23]S(=O)(=O)C(F)(F)F.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@@H:22]=[CH:21]CCOP(=O)(Cl)Cl.C(F)(F)(F)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-F > π_O=S > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCOP(=O)(Cl)Cl)[C@@H:22](C)[O:23][S:11](=[O:10])(=O)[C:12]([F:13])(F)F.C1=CC=NC=C1>>[H:20][O:10][S:11](=[C:12](F)F)(=O)[O-:23].C[C@@H:22]=[CH:21]CCOP(=O)(Cl)Cl.C1=CC=NC=C1.[F+:13] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
10359

---

[H:15]/[C:3](=[C:6](/[H:16])\[C:7]([H:17])([H:18])[C:4]([H:19])([H:20])[O:5][P:8](=[O:9])([Cl:10])[Cl:11])/[C:2]([H:12])([H:13])[H:14].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '3\tsigma\t15\t2')
n_Cl > σ^*_C-O C/C=C/C[CH2:20][O:21]P(=O)(Cl)Cl.[Cl-:10]>>C/C=C/C[CH2:20][Cl:10].[O-:21]P(=O)(Cl)Cl 10=20;20,21=21
n_Cl > σ^*_C-H [H:21]/[C:20](=C\CCOP(=O)(Cl)Cl)/C.[Cl-:10]>>[H-:21].C/[C:20](=C/CCOP(=O)(Cl)Cl)/[Cl:10] 10=20;20,21=21
10362

---

[H:15]/[C:3](=[C:6](/[H:16])\[C:7]([H:17])([H:18])[C:4]([H:19])([H:20])[O:5][P:8](=[O:9])([Cl:10])[Cl:11])/[C:2]([H:12])([H:13])[H:14].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tsigma\t8\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O C/C=C/C[CH2:20][O:21]P(=O)(Cl)Cl.[Cl-:10]>>C/C=C/C[CH2:20][Cl:10].[O-:21]P(=O)(Cl)Cl 10=20;20,21=21
σ_Cl-P > σ^*_C-O C/C=C/C[CH2:20][O:21][P:11](=O)([Cl:10])Cl.[Cl-]>>C/C=C/C[CH2:20][Cl:10].[O-:21][P+:11](=O)Cl.[Cl-] 10,11=10,20;20,21=21
10362

---

[H:15]/[C:3](=[C:6](/[H:16])\[C:7]([H:17])([H:18])[C:4]([H:19])([H:20])[O:5][P:8](=[O:9])([Cl:10])[Cl:11])/[C:2]([H:12])([H:13])[H:14].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('15\tsigma\t3\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O C/C=C/C[CH2:20][O:21]P(=O)(Cl)Cl.[Cl-:10]>>C/C=C/C[CH2:20][Cl:10].[O-:21]P(=O)(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10]/[C:11](=C\C[CH2:20][O:21]P(=O)(Cl)Cl)/C.[Cl-]>>[H:10][CH2:20]C/C=[C+:11]/C.[O-:21]P(=O)(Cl)Cl.[Cl-] 10,11=10,20;20,21=21
10362

---

[H:37][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:41])[H:40])[H:39])[H:38].[H:34][C:9]([H:35])([H:36])[C@:7]([H:8])([C:6]([H:32])([H:33])[C:5]([H:30])([H:31])[C:4]([H:28])([H:29])[O@+:1]([H:2])[P:18]([O-:19])([Cl:20])([Cl:21])[Cl:22])[O:10][S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '11\tsigma\t14\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC[C@@H](C)OS(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CCC[O:21]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_S-C C[C@H](CCC[O@H+]P([O-])(Cl)(Cl)Cl)O[S:20](=O)(=O)[C:21](F)(F)F.C1=CC=[N:10]C=C1>>C[C@H](CCC[O@H+]P([O-])(Cl)(Cl)Cl)O[S:20](=O)(=O)[N+:10]1=CC=CC=C1.[C-:21](F)(F)F 10=20;20,21=21
10364

---

[H:37][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:41])[H:40])[H:39])[H:38].[H:34][C:9]([H:35])([H:36])[C@:7]([H:8])([C:6]([H:32])([H:33])[C:5]([H:30])([H:31])[C:4]([H:28])([H:29])[O@+:1]([H:2])[P:18]([O-:19])([Cl:20])([Cl:21])[Cl:22])[O:10][S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '12\tpi\t11\t2; 14\tsigma\t15\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC[C@@H](C)OS(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CCC[O:21]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_O=S > σ^*_C-F C[C@H](CCC[O@H+]P([O-])(Cl)(Cl)Cl)O[S:21](=[O:20])(=O)[C:22]([F:23])(F)F.C1=CC=[N:10]C=C1>>C[C@H](CCC[O@H+]P([O-])(Cl)(Cl)Cl)O[S:21](=[C:22](F)F)(=O)[O:20][N+:10]1=CC=CC=C1.[F-:23] 10=20;20,21=21,22;22,23=23
10364

---

[H:37][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:41])[H:40])[H:39])[H:38].[H:34][C:9]([H:35])([H:36])[C@:7]([H:8])([C:6]([H:32])([H:33])[C:5]([H:30])([H:31])[C:4]([H:28])([H:29])[O@+:1]([H:2])[P:18]([O-:19])([Cl:20])([Cl:21])[Cl:22])[O:10][S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '41\tsigma\t27\t2; 26\tsigma\t40\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC[C@@H](C)OS(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CCC[O:21]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][C:21]1=[C:22]([N:10]=CC=C1)[H:23].C[C@H](CCC[O@H+]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F>>[H-:23].[H:20][N+:10]1=CC=C[C:21]#[C:22]1.C[C@H](CCC[O@H+]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
10364

---

[H:37][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:41])[H:40])[H:39])[H:38].[H:34][C:9]([H:35])([H:36])[C@:7]([H:8])([C:6]([H:32])([H:33])[C:5]([H:30])([H:31])[C:4]([H:28])([H:29])[O@+:1]([H:2])[P:18]([O-:19])([Cl:20])([Cl:21])[Cl:22])[O:10][S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '27\tpi\t26\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC[C@@H](C)OS(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CCC[O:21]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > π^*_C=C C[C@H](CCC[O@H+]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F.C1=CC=[N:10][CH:21]=[CH:20]1>>C[C@H](CCC[O@H+]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F.[CH-:21]1[CH:20]2[N+:10]1=CC=C2 10=20;20,21=21
10364

---

[H:37][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:41])[H:40])[H:39])[H:38].[H:34][C:9]([H:35])([H:36])[C@:7]([H:8])([C:6]([H:32])([H:33])[C:5]([H:30])([H:31])[C:4]([H:28])([H:29])[O@+:1]([H:2])[P:18]([O-:19])([Cl:20])([Cl:21])[Cl:22])[O:10][S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '40\tsigma\t26\t2; 27\tsigma\t23\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC[C@@H](C)OS(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CCC[O:21]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=CC=[N:10]1.C[C@H](CCC[O@H+]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F>>[H:20][N+:10](=CC=[CH-:23])[C:21]#[CH:22].C[C@H](CCC[O@H+]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
10364

---

[H:37][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:41])[H:40])[H:39])[H:38].[H:34][C:9]([H:35])([H:36])[C@:7]([H:8])([C:6]([H:32])([H:33])[C:5]([H:30])([H:31])[C:4]([H:28])([H:29])[O@+:1]([H:2])[P:18]([O-:19])([Cl:20])([Cl:21])[Cl:22])[O:10][S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC[C@@H](C)OS(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CCC[O:21]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21](C[CH2:10][CH2:11][C@@H](C)OS(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][CH2:10]C[O:21]P([O-])(Cl)(Cl)Cl.C[C@H]([CH2+:11])OS(=O)(=O)C(F)(F)F.C1=CC=NC=C1 10,11=10,20;20,21=21
10364

---

[H:37][C:23]1=[C:24]([C:25](=[N:3][C:26](=[C:27]1[H:41])[H:40])[H:39])[H:38].[H:34][C:9]([H:35])([H:36])[C@:7]([H:8])([C:6]([H:32])([H:33])[C:5]([H:30])([H:31])[C:4]([H:28])([H:29])[O@+:1]([H:2])[P:18]([O-:19])([Cl:20])([Cl:21])[Cl:22])[O:10][S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('25\tpi\t3\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC[C@@H](C)OS(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CCC[O:21]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10=20;20,21=21
π_C=N > σ^*_H-O [H:20][O@@+:21](CCC[C@@H](C)OS(=O)(=O)C(F)(F)F)P([O-])(Cl)(Cl)Cl.C1=C[CH:10]=[N:11]C=C1>>[H:20][CH:10]1C=CC=C[N+:11]1.C[C@H](CCC[O:21]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)C(F)(F)F 10,11=10,20;20,21=21
10364

---

[H:27][c:4]1[c:5]([c:6]([c:7]([c:8]([c:2]1[C:1]([H:24])([H:25])[H:26])[H:30])[H:29])[S:9](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:31])([H:32])[H:33])[C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[C:20]([H:38])([H:39])[O:3][H:40])[H:28].[O:10]=[P:11]([Cl:21])([Cl:22])[Cl:23]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '29\tsigma\t7\t2; 8\tpi\t2\t2')
n_O > π^*_P=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][c:23](ccc1S(=O)(=O)O[C@H](C)CCC[OH:10])C.O=P(Cl)(Cl)Cl>>[H:20][OH+:10]CCC[C@@H](C)OS(=O)(=O)c(=cc=[c-:23]C)[c:21]=[cH:22].O=P(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10367

---

[H:27][c:4]1[c:5]([c:6]([c:7]([c:8]([c:2]1[C:1]([H:24])([H:25])[H:26])[H:30])[H:29])[S:9](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:31])([H:32])[H:33])[C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[C:20]([H:38])([H:39])[O:3][H:40])[H:28].[O:10]=[P:11]([Cl:21])([Cl:22])[Cl:23]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsp3\tNone\t2', '14\tsigma\t15\t2')
n_O > π^*_P=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_O-C Cc1ccc(cc1)S(=O)(=O)[O:20][C@H:21](C)CCC[OH:10].O=P(Cl)(Cl)Cl>>C[C@@H-:21]CCC[OH+:10][O:20]S(=O)(=O)c1ccc(cc1)C.O=P(Cl)(Cl)Cl 10=20;20,21=21
10367

---

[H:27][c:4]1[c:5]([c:6]([c:7]([c:8]([c:2]1[C:1]([H:24])([H:25])[H:26])[H:30])[H:29])[S:9](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:31])([H:32])[H:33])[C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[C:20]([H:38])([H:39])[O:3][H:40])[H:28].[O:10]=[P:11]([Cl:21])([Cl:22])[Cl:23]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('12\tpi\t9\t2', '11\tpi\t10\t2')
n_O > π^*_P=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
π_O=S > π^*_P=O Cc1ccc(cc1)[S:11](=[O:10])(=O)O[C@H](C)CCCO.[O:21]=[P:20](Cl)(Cl)Cl>>Cc1ccc(cc1)[S+:11](=O)(O[C@H](C)CCCO)[O:10][P:20]([O-:21])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10367

---

[H:27][c:4]1[c:5]([c:6]([c:7]([c:8]([c:2]1[C:1]([H:24])([H:25])[H:26])[H:30])[H:29])[S:9](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:31])([H:32])[H:33])[C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[C:20]([H:38])([H:39])[O:3][H:40])[H:28].[O:10]=[P:11]([Cl:21])([Cl:22])[Cl:23]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('12\tsp2\tNone\t2', '11\tpi\t10\t2')
n_O > π^*_P=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > π^*_P=O Cc1ccc(cc1)S(=[O:10])(=O)O[C@H](C)CCCO.[O:21]=[P:20](Cl)(Cl)Cl>>Cc1ccc(cc1)S(=O)(=[O+:10][P:20]([O-:21])(Cl)(Cl)Cl)O[C@H](C)CCCO 10=20;20,21=21
10367

---

[H:27][c:4]1[c:5]([c:6]([c:7]([c:8]([c:2]1[C:1]([H:24])([H:25])[H:26])[H:30])[H:29])[S:9](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:31])([H:32])[H:33])[C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[C:20]([H:38])([H:39])[O:3][H:40])[H:28].[O:10]=[P:11]([Cl:21])([Cl:22])[Cl:23]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('14\tsigma\t9\t2', '11\tpi\t10\t2')
n_O > π^*_P=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
σ_O-S > π^*_P=O Cc1ccc(cc1)[S:11](=O)(=O)[O:10][C@H](C)CCCO.[O:21]=[P:20](Cl)(Cl)Cl>>Cc1ccc(cc1)[S+:11](=O)=O.C[C@H](CCCO)[O:10][P:20]([O-:21])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10367

---

[H:27][c:4]1[c:5]([c:6]([c:7]([c:8]([c:2]1[C:1]([H:24])([H:25])[H:26])[H:30])[H:29])[S:9](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:31])([H:32])[H:33])[C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[C:20]([H:38])([H:39])[O:3][H:40])[H:28].[O:10]=[P:11]([Cl:21])([Cl:22])[Cl:23]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('3\tsigma\t40\t2', '11\tpi\t10\t2')
n_O > π^*_P=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
σ_O-H > π^*_P=O [H:11][O:10]CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C.[O:21]=[P:20](Cl)(Cl)Cl>>[H+:11].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:10][P:20]([O-:21])(Cl)(Cl)Cl 10,11=10,20;20,21=21
10367

---

[H:27][c:4]1[c:5]([c:6]([c:7]([c:8]([c:2]1[C:1]([H:24])([H:25])[H:26])[H:30])[H:29])[S:9](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:31])([H:32])[H:33])[C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[C:20]([H:38])([H:39])[O:3][H:40])[H:28].[O:10]=[P:11]([Cl:21])([Cl:22])[Cl:23]
('3\tsp3\tNone\t2', '11\tpi\t10\t2') ('36\tsigma\t19\t2', '11\tpi\t10\t2')
n_O > π^*_P=O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[OH:10].[O:21]=[P:20](Cl)(Cl)Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[OH+:10][P:20]([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > π^*_P=O [H:10][CH:11](C[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)CO.[O:21]=[P:20](Cl)(Cl)Cl>>[H:10][P:20]([O-:21])(Cl)(Cl)Cl.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)C[CH+:11]CO 10,11=10,20;20,21=21
10367

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '33\tsigma\t5\t2; 4\tsigma\t31\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH:21](C[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)[CH:22]([H:23])[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H-:23].[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)C[CH:21]=[CH:22][O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10370

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '37\tsigma\t9\t2; 7\tsigma\t6\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]([CH2:23]CC[O@@H+]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)c1ccc(cc1)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@@H:22]=[CH2:21].[CH2-:23]CC[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10370

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '37\tsigma\t9\t2; 7\tsigma\t8\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@:22]([H:23])(CCC[O@@H+]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)c1ccc(cc1)C.C1=CC=[N:10]C=C1>>[H-:23].[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@:22](=[CH2:21])CCC[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10370

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '19\tpi\t14\t2; 11\tpi\t12\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > π^*_C-C > π^*_S=O Cc1cc[c:21]([cH:20]c1)[S:22](=[O:23])(=O)O[C@H](C)CCC[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>Cc(=cc=[c:21]=[S:22](=O)([O-:23])O[C@H](C)CCC[O@@H+]P([O-])(Cl)(Cl)Cl)c=[cH:20][N+:10]1=CC=CC=C1 10=20;20,21=21,22;22,23=23
10370

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '11\tsigma\t14\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_S-C Cc1cc[c:21](cc1)[S:20](=O)(=O)O[C@H](C)CCC[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>Cc1cc[c-:21]cc1.C[C@H](CCC[O@@H+]P([O-])(Cl)(Cl)Cl)O[S:20](=O)(=O)[N+:10]1=CC=CC=C1 10=20;20,21=21
10370

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '44\tsigma\t20\t2; 17\tsigma\t16\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][CH2:21][c:22]1[cH:23]cc(cc1)S(=O)(=O)O[C@H](C)CCC[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H](CCC[O@@H+]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)c1c[cH-:23][c:22](=[CH2:21])cc1 10=20;20,21=21,22;22,23=23
10370

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '41\tsigma\t16\t2; 17\tsigma\t20\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][c:21]1cc(cc[c:22]1[CH3:23])S(=O)(=O)O[C@H](C)CCC[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.[CH3-:23].C[C@H](CCC[O@@H+]P([O-])(Cl)(Cl)Cl)OS(=O)(=O)c1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
10370

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '48\tsigma\t27\t2; 26\tsigma\t30\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C[N:10]=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O@@H+]P([O-])(Cl)(Cl)Cl>>[H:20][N+:10](=C[C:21]#[CH:22])C=[CH-:23].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10370

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '29\tsigma\t50\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][C:20]1=CC=CC=[N:10]1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O@@H+]P([O-])(Cl)(Cl)Cl>>[H-:21].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O@@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N+:10]=[C:20]=C1 10=20;20,21=21
10370

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '47\tsigma\t26\t2; 30\tpi\t29\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=[N:10][CH:23]=[CH:22]1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O@@H+]P([O-])(Cl)(Cl)Cl>>[H:20][N+:10]1=CC=[C:21]=[CH:22][CH-:23]1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10370

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '48\tsigma\t27\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][C:21]1=CC=C[N:10]=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O@@H+]P([O-])(Cl)(Cl)Cl>>[H:20][N+:10]1=C[C-:21]=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O@@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
10370

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('13\tpi\t11\t2; 12\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_O > π_O=S > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)O[S:11](=[O:12])(=[O:10])c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][O:10][S:11](#[O+:12])(c1ccc(cc1)C)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;12=11;20,21=21
10370

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('29\tpi\t30\t2; 26\tpi\t27\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_C=C > π_C=C > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.[CH:12]1=[CH:13]C=N[CH:10]=[CH:11]1>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13]C=N1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
10370

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tpi\t28\t2; 27\tpi\t26\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_C=C > π_N=C > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.[CH:13]1=[CH:12][CH:11]=[N:10]C=C1>>[H:20][N:10]1[CH:11]=[CH:12][CH+:13]C=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
10370

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('26\tpi\t27\t2; 28\tpi\t3\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
π_C=N > π_C=C > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.[CH:10]1=[CH:11][CH:12]=[N:13]C=C1>>[H:20][CH:10]1[CH:11]=[CH:12][N+:13]C=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
10370

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('40\tsigma\t15\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cc(ccc1S(=O)(=O)O[C@H](C)CCC[O@@+:21]([H:20])P([O-])(Cl)(Cl)Cl)C.C1=CC=NC=C1>>[H:20][H:10].Cc1ccc([c+:11]c1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10370

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('48\tsigma\t27\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CC=CN=C1.[H:20][O@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl>>[H:20][H:10].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl.C1=CN=C[C+:11]=C1 10,11=10,20;20,21=21
10370

---

[H:27][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:24])([H:25])[H:26])[H:30])[H:29])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:31])([H:32])[H:33])[C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[C:20]([H:38])([H:39])[O:21][P:1]([O-:2])([Cl:22])([Cl:23])[Cl:3])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_P-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCCO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][c:21]1ccc(cc1)S(=O)(=O)O[C@H](C)CCCOP([O-:10])(Cl)(Cl)Cl>>C[C@H](CCCOP([O:10][CH3:20])(Cl)(Cl)Cl)OS(=O)(=O)c1cc[c-:21]cc1 10=20;20,21=21
10373

---

[H:27][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:24])([H:25])[H:26])[H:30])[H:29])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:31])([H:32])[H:33])[C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[C:20]([H:38])([H:39])[O:21][P:1]([O-:2])([Cl:22])([Cl:23])[Cl:3])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '24\tsigma\t4\t2; 5\tsigma\t6\t2')
n_O > σ^*_P-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCCO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C:C [H:20][CH2:21][c:22]1[cH:23]cc(cc1)S(=O)(=O)O[C@H](C)CCCOP([O-:10])(Cl)(Cl)Cl>>[H:20][O:10]P(OCCC[C@@H](C)OS(=O)(=O)c1c[cH-:23][c:22](=[CH2:21])cc1)(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10373

---

[H:27][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:24])([H:25])[H:26])[H:30])[H:29])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:31])([H:32])[H:33])[C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[C:20]([H:38])([H:39])[O:21][P:1]([O-:2])([Cl:22])([Cl:23])[Cl:3])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '15\tsigma\t17\t2')
n_O > σ^*_P-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCCO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C Cc1ccc(cc1)S(=O)(=O)O[C@H:20]([CH3:21])CCCOP([O-:10])(Cl)(Cl)Cl>>[CH3-:21].Cc1ccc(cc1)S(=O)(=O)O[C@@H:20]2CCCOP([O:10]2)(Cl)(Cl)Cl 10=20;20,21=21
10373

---

[H:27][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:24])([H:25])[H:26])[H:30])[H:29])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:31])([H:32])[H:33])[C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[C:20]([H:38])([H:39])[O:21][P:1]([O-:2])([Cl:22])([Cl:23])[Cl:3])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '31\tsigma\t17\t2; 15\tsigma\t18\t2')
n_O > σ^*_P-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCCO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]([CH2:23]CCOP([O-:10])(Cl)(Cl)Cl)OS(=O)(=O)c1ccc(cc1)C>>[H:20][O:10]P(OCC[CH2-:23])(Cl)(Cl)Cl.Cc1ccc(cc1)S(=O)(=O)O[C@@H:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
10373

---

[H:27][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:24])([H:25])[H:26])[H:30])[H:29])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:31])([H:32])[H:33])[C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[C:20]([H:38])([H:39])[O:21][P:1]([O-:2])([Cl:22])([Cl:23])[Cl:3])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_O > σ^*_P-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCCO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21](C)(CCCOP([O-:10])(Cl)(Cl)Cl)OS(=O)(=O)c1ccc(cc1)C>>[H:20][O:10]P(OCCC[C@@-:21](C)OS(=O)(=O)c1ccc(cc1)C)(Cl)(Cl)Cl 10=20;20,21=21
10373

---

[H:27][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:24])([H:25])[H:26])[H:30])[H:29])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:31])([H:32])[H:33])[C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[C:20]([H:38])([H:39])[O:21][P:1]([O-:2])([Cl:22])([Cl:23])[Cl:3])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '38\tsigma\t20\t2; 19\tsigma\t36\t2')
n_O > σ^*_P-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCCO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22](C[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)[CH:21]([H:20])OP([O-:10])(Cl)(Cl)Cl>>[H-:23].[H:20][O:10]P(O[CH:21]=[CH:22]C[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10373

---

[H:27][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:24])([H:25])[H:26])[H:30])[H:29])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:31])([H:32])[H:33])[C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[C:20]([H:38])([H:39])[O:21][P:1]([O-:2])([Cl:22])([Cl:23])[Cl:3])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '20\tsigma\t21\t2')
n_O > σ^*_P-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCCO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-O Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[CH2:20][O:21]P([O-:10])(Cl)(Cl)Cl>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CC[CH2:20][O:10]P([O-:21])(Cl)(Cl)Cl 10=20;20,21=21
10373

---

[H:27][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:24])([H:25])[H:26])[H:30])[H:29])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:31])([H:32])[H:33])[C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[C:20]([H:38])([H:39])[O:21][P:1]([O-:2])([Cl:22])([Cl:23])[Cl:3])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tpi\t6\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCCO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
π_C-C > σ^*_P-Cl Cc1[cH:11][cH:10]c(cc1)S(=O)(=O)O[C@H](C)CCCO[P:20]([O-])(Cl)(Cl)[Cl:21]>>[cH+:11]=c(C)c=cc1[cH:10][P:20](OCCC[C@H](OS1(=O)=O)C)([O-])(Cl)Cl.[Cl-:21] 10,11=10,20;20,21=21
10373

---

[H:27][c:6]1[c:7]([c:8]([c:9]([c:10]([c:5]1[C:4]([H:24])([H:25])[H:26])[H:30])[H:29])[S:11](=[O:12])(=[O:13])[O:14][C@:15]([H:16])([C:17]([H:31])([H:32])[H:33])[C:18]([H:34])([H:35])[C:19]([H:36])([H:37])[C:20]([H:38])([H:39])[O:21][P:1]([O-:2])([Cl:22])([Cl:23])[Cl:3])[H:28]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('28\tsigma\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_P-Cl Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCCO[P:20]([O-:10])(Cl)(Cl)[Cl:21]>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCCO[P:20](=[O:10])(Cl)Cl.[Cl-:21] 10=20;20,21=21
σ_H-C > σ^*_P-Cl [H:10][c:11]1cc(ccc1S(=O)(=O)O[C@H](C)CCCO[P:20]([O-])(Cl)(Cl)[Cl:21])C>>[H:10][P:20]([O-])(OCCC[C@@H](C)OS(=O)(=O)c1ccc(c[c+:11]1)C)(Cl)Cl.[Cl-:21] 10,11=10,20;20,21=21
10373

---

[H:39][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[C:24]([H:42])([H:43])[H:44])[H:40])[H:41])[S:15](=[O:16])(=[O:17])[O:5][C@:4]([H:13])([C:14]([H:35])([H:36])[H:37])[C:3]([H:2])([H:30])[C:6]([H:31])([H:32])[C:7]([H:33])([H:34])[O:8][P:9](=[O:10])([Cl:11])[Cl:12])[H:38].[H:45][C:25]1=[C:26]([C:27](=[N:1][C:28](=[C:29]1[H:49])[H:48])[H:47])[H:46]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '10\tpi\t9\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCOP(=O)(Cl)Cl)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H:22]=[CH:21]CCOP(=O)(Cl)Cl.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_O=P Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCCO[P:21](=[O:20])(Cl)Cl.C1=CC=[N:10]C=C1>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCCO[P-:21]([O:20][N+:10]2=CC=CC=C2)(Cl)Cl 10=20;20,21=21
10376

---

[H:39][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[C:24]([H:42])([H:43])[H:44])[H:40])[H:41])[S:15](=[O:16])(=[O:17])[O:5][C@:4]([H:13])([C:14]([H:35])([H:36])[H:37])[C:3]([H:2])([H:30])[C:6]([H:31])([H:32])[C:7]([H:33])([H:34])[O:8][P:9](=[O:10])([Cl:11])[Cl:12])[H:38].[H:45][C:25]1=[C:26]([C:27](=[N:1][C:28](=[C:29]1[H:49])[H:48])[H:47])[H:46]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '23\tpi\t18\t2; 15\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCOP(=O)(Cl)Cl)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H:22]=[CH:21]CCOP(=O)(Cl)Cl.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C-C > σ^*_S-O Cc1cc[c:21]([cH:20]c1)[S:22](=O)(=O)[O:23][C@H](C)CCCOP(=O)(Cl)Cl.C1=CC=[N:10]C=C1>>Cc(=cc=[c:21]=[S:22](=O)=O)c=[cH:20][N+:10]1=CC=CC=C1.C[C@H](CCCOP(=O)(Cl)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
10376

---

[H:39][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[C:24]([H:42])([H:43])[H:44])[H:40])[H:41])[S:15](=[O:16])(=[O:17])[O:5][C@:4]([H:13])([C:14]([H:35])([H:36])[H:37])[C:3]([H:2])([H:30])[C:6]([H:31])([H:32])[C:7]([H:33])([H:34])[O:8][P:9](=[O:10])([Cl:11])[Cl:12])[H:38].[H:45][C:25]1=[C:26]([C:27](=[N:1][C:28](=[C:29]1[H:49])[H:48])[H:47])[H:46]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsp2\tNone\t2', '39\tsigma\t20\t2; 19\tsigma\t38\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCOP(=O)(Cl)Cl)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H:22]=[CH:21]CCOP(=O)(Cl)Cl.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-H [H:20][c:21]1[c:22](c(ccc1C)S(=O)(=O)O[C@H](C)CCCOP(=O)(Cl)Cl)[H:23].C1=CC=[N:10]C=C1>>[H-:23].[H:20][N+:10]1=CC=CC=C1.Cc1ccc([c:22][c:21]1)S(=O)(=O)O[C@H](C)CCCOP(=O)(Cl)Cl 10=20;20,21=21,22;22,23=23
10376

---

[H:39][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[C:24]([H:42])([H:43])[H:44])[H:40])[H:41])[S:15](=[O:16])(=[O:17])[O:5][C@:4]([H:13])([C:14]([H:35])([H:36])[H:37])[C:3]([H:2])([H:30])[C:6]([H:31])([H:32])[C:7]([H:33])([H:34])[O:8][P:9](=[O:10])([Cl:11])[Cl:12])[H:38].[H:45][C:25]1=[C:26]([C:27](=[N:1][C:28](=[C:29]1[H:49])[H:48])[H:47])[H:46]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('7\tsigma\t8\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCOP(=O)(Cl)Cl)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H:22]=[CH:21]CCOP(=O)(Cl)Cl.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C[CH2:10][O:11]P(=O)(Cl)Cl)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.C1=CC=NC=C1>>[H:20][CH2:10]C[CH:21]=[C@@H:22]C.Cc1ccc(cc1)S(=O)(=O)[O-:23].C1=CC=NC=C1.O=P([O+:11])(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
10376

---

[H:39][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[C:24]([H:42])([H:43])[H:44])[H:40])[H:41])[S:15](=[O:16])(=[O:17])[O:5][C@:4]([H:13])([C:14]([H:35])([H:36])[H:37])[C:3]([H:2])([H:30])[C:6]([H:31])([H:32])[C:7]([H:33])([H:34])[O:8][P:9](=[O:10])([Cl:11])[Cl:12])[H:38].[H:45][C:25]1=[C:26]([C:27](=[N:1][C:28](=[C:29]1[H:49])[H:48])[H:47])[H:46]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('16\tpi\t15\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCOP(=O)(Cl)Cl)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H:22]=[CH:21]CCOP(=O)(Cl)Cl.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
π_O=S > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCOP(=O)(Cl)Cl)[C@@H:22](C)[O:23][S:11](=[O:10])(=O)c1ccc(cc1)C.C1=CC=NC=C1>>[H:20][O:10][S+:11](=O)(c1ccc(cc1)C)[O-:23].C[C@H:22]=[CH:21]CCOP(=O)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21,22;22,23=23
10376

---

[H:39][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[C:24]([H:42])([H:43])[H:44])[H:40])[H:41])[S:15](=[O:16])(=[O:17])[O:5][C@:4]([H:13])([C:14]([H:35])([H:36])[H:37])[C:3]([H:2])([H:30])[C:6]([H:31])([H:32])[C:7]([H:33])([H:34])[O:8][P:9](=[O:10])([Cl:11])[Cl:12])[H:38].[H:45][C:25]1=[C:26]([C:27](=[N:1][C:28](=[C:29]1[H:49])[H:48])[H:47])[H:46]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('28\tpi\t29\t2; 25\tsigma\t45\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCOP(=O)(Cl)Cl)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H:22]=[CH:21]CCOP(=O)(Cl)Cl.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-H > π_C=C > σ^*_H-C > σ^*_C-O [H:13][C:12]1=CC=N[CH:10]=[CH:11]1.[H:20][CH:21](CCOP(=O)(Cl)Cl)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CC=N1.C[C@H:22]=[CH:21]CCOP(=O)(Cl)Cl.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
10376

---

[H:39][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[C:24]([H:42])([H:43])[H:44])[H:40])[H:41])[S:15](=[O:16])(=[O:17])[O:5][C@:4]([H:13])([C:14]([H:35])([H:36])[H:37])[C:3]([H:2])([H:30])[C:6]([H:31])([H:32])[C:7]([H:33])([H:34])[O:8][P:9](=[O:10])([Cl:11])[Cl:12])[H:38].[H:45][C:25]1=[C:26]([C:27](=[N:1][C:28](=[C:29]1[H:49])[H:48])[H:47])[H:46]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('25\tpi\t26\t2; 27\tpi\t1\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCOP(=O)(Cl)Cl)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H:22]=[CH:21]CCOP(=O)(Cl)Cl.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
π_C=N > π_C=C > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCOP(=O)(Cl)Cl)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.[CH:10]1=[CH:11][CH:12]=[N:13]C=C1>>[H:20][CH:10]1[CH:11]=[CH:12][N+:13]C=C1.C[C@H:22]=[CH:21]CCOP(=O)(Cl)Cl.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
10376

---

[H:39][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[C:24]([H:42])([H:43])[H:44])[H:40])[H:41])[S:15](=[O:16])(=[O:17])[O:5][C@:4]([H:13])([C:14]([H:35])([H:36])[H:37])[C:3]([H:2])([H:30])[C:6]([H:31])([H:32])[C:7]([H:33])([H:34])[O:8][P:9](=[O:10])([Cl:11])[Cl:12])[H:38].[H:45][C:25]1=[C:26]([C:27](=[N:1][C:28](=[C:29]1[H:49])[H:48])[H:47])[H:46]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('1\tsigma\t28\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCOP(=O)(Cl)Cl)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H:22]=[CH:21]CCOP(=O)(Cl)Cl.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_N-C > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCOP(=O)(Cl)Cl)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.C1=CC=[N:10][CH:11]=C1>>[H:20][N:10]=CC=CC=[CH+:11].C[C@H:22]=[CH:21]CCOP(=O)(Cl)Cl.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
10376

---

[H:39][c:20]1[c:19]([c:18]([c:23]([c:22]([c:21]1[C:24]([H:42])([H:43])[H:44])[H:40])[H:41])[S:15](=[O:16])(=[O:17])[O:5][C@:4]([H:13])([C:14]([H:35])([H:36])[H:37])[C:3]([H:2])([H:30])[C:6]([H:31])([H:32])[C:7]([H:33])([H:34])[O:8][P:9](=[O:10])([Cl:11])[Cl:12])[H:38].[H:45][C:25]1=[C:26]([C:27](=[N:1][C:28](=[C:29]1[H:49])[H:48])[H:47])[H:46]
('1\tsp2\tNone\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2') ('29\tsigma\t25\t2', '2\tsigma\t3\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCOP(=O)(Cl)Cl)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[C@H:22]=[CH:21]CCOP(=O)(Cl)Cl.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCOP(=O)(Cl)Cl)[C@@H:22](C)[O:23]S(=O)(=O)c1ccc(cc1)C.[CH:11]1=CC=NC=[CH:10]1>>[H:20][CH:10]=CN=CC=[CH+:11].C[C@H:22]=[CH:21]CCOP(=O)(Cl)Cl.Cc1ccc(cc1)S(=O)(=O)[O-:23] 10,11=10,20;20,21=21,22;22,23=23
10376

---

[H:15]/[C:3](=[C:6](/[H:16])\[C:7]([H:17])([H:18])[C:4]([H:19])([H:20])[O:5][P:8](=[O:9])([Cl:10])[Cl:11])/[C:2]([H:12])([H:13])[H:14].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t15\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O C/C=C/C[CH2:20][O:21]P(=O)(Cl)Cl.[Cl-:10]>>C/C=C/C[CH2:20][Cl:10].[O-:21]P(=O)(Cl)Cl 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11]/[C:10](=C\C[CH2:20][O:21]P(=O)(Cl)Cl)/C.[Cl-]>>[H+:11].C[C:10]1=CC[CH2:20]1.[O-:21]P(=O)(Cl)Cl.[Cl-] 10,11=10,20;20,21=21
10379

---

[H:15]/[C:3](=[C:6](/[H:16])\[C:7]([H:17])([H:18])[C:4]([H:19])([H:20])[O:5][P:8](=[O:9])([Cl:10])[Cl:11])/[C:2]([H:12])([H:13])[H:14].[Cl-:1]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('7\tsigma\t17\t2', '4\tsigma\t5\t2')
n_Cl > σ^*_C-O C/C=C/C[CH2:20][O:21]P(=O)(Cl)Cl.[Cl-:10]>>C/C=C/C[CH2:20][Cl:10].[O-:21]P(=O)(Cl)Cl 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10]([CH2:20][O:21]P(=O)(Cl)Cl)/C=C/C.[Cl-]>>[H+:11].C/C=C/[CH:10]=[CH2:20].[O-:21]P(=O)(Cl)Cl.[Cl-] 10,11=10,20;20,21=21
10379

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_O-C Cc1ccc(cc1)S(=O)(=O)[O:20][C@H:21](C)CCC[O@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>C[C@@H-:21]CCC[O@H+]P([O-])(Cl)(Cl)Cl.Cc1ccc(cc1)S(=O)(=O)[O:20][N+:10]2=CC=CC=C2 10=20;20,21=21
10381

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '16\tpi\t15\t2; 14\tpi\t19\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > π^*_C-C > π^*_C-C Cc1[cH:20][cH:21][c:22]([cH:23]c1)S(=O)(=O)O[C@H](C)CCC[O@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[cH-:23]=cc(=[cH:20][N+:10]1=CC=CC=C1)C.[cH:21]=[c:22]S(=O)(=O)O[C@H](C)CCC[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10381

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '40\tsigma\t15\t2; 16\tsigma\t17\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][c:23](ccc1S(=O)(=O)O[C@H](C)CCC[O@H+]P([O-])(Cl)(Cl)Cl)C.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.C[c-:23]1[cH]cc([c:21][cH:22]1)S(=O)(=O)O[C@H](C)CCC[O@H+]P([O-])(Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
10381

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '27\tpi\t26\t2; 30\tsigma\t51\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
n_N > π^*_C=C > σ^*_C-H [H:23][C:22]1=C[N:10]=C[CH:20]=[CH:21]1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O@H+]P([O-])(Cl)(Cl)Cl>>[H-:23].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O@H+]P([O-])(Cl)(Cl)Cl.[CH:21]1=[C:22]=C[N+:10]2=C[CH:20]21 10=20;20,21=21,22;22,23=23
10381

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('22\tsigma\t21\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_O-P > σ^*_H-O [H:20][O@@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)[P:11]([O-:10])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:20][O-:10].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21][P+:11](Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10381

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('48\tsigma\t27\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C:11]1=CC=CN=C1.[H:20][O@@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl>>[H:20][H:10].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl.C1=CN=C[C+:11]=C1 10,11=10,20;20,21=21
10381

---

[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:10047][C:10026]1=[C:10027]([C:10028](=[N:10003][C:10029](=[C:10030]1[H:10051])[H:10050])[H:10049])[H:10048].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('3\tsp2\tNone\t2', '10003\tsigma\t10029\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10=20;20,21=21
n_N > σ^*_N-C Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:20][CH:21]=C1.C1=CC=[N:10]C=C1>>Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O@H+]P([O-])(Cl)(Cl)Cl.[CH-:21]=CC=CC=[N:20][N+:10]1=CC=CC=C1 10=20;20,21=21
10382

---

[H:10041][c:10016]1[c:10015]([c:10014]([c:10019]([c:10018]([c:10017]1[C:10020]([H:10044])([H:10045])[H:10046])[H:10042])[H:10043])[S:10011](=[O:10012])(=[O:10013])[O:10010][C@:10007]([H:10008])([C:10009]([H:10037])([H:10038])[H:10039])[C:10006]([H:10035])([H:10036])[C:10005]([H:10033])([H:10034])[C:10004]([H:10031])([H:10032])[O@+:10001]([H:10002])[P:10021]([O-:10022])([Cl:10023])([Cl:10024])[Cl:10025])[H:10040].[H:41][c:16]1[c:15]([c:14]([c:19]([c:18]([c:17]1[C:20]([H:44])([H:45])[H:46])[H:42])[H:43])[S:11](=[O:12])(=[O:13])[O:10][C@:7]([H:8])([C:9]([H:37])([H:38])[H:39])[C:6]([H:35])([H:36])[C:5]([H:33])([H:34])[C:4]([H:31])([H:32])[O@+:1]([H:2])[P:21]([O-:22])([Cl:23])([Cl:24])[Cl:25])[H:40].[H:47][C:26]1=[C:27]([C:28](=[N:3][C:29](=[C:30]1[H:51])[H:50])[H:49])[H:48]
('3\tsp2\tNone\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O@H+]P([O-])(Cl)(Cl)Cl.C1=CC=[N:10]C=C1>>[H:20][N+:10]1=CC=CC=C1.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O@H+]P([O-])(Cl)(Cl)Cl.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O@@+:11](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.[H:20][O@@+:21](CCC[C@@H](C)OS(=O)(=O)c1ccc(cc1)C)P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1>>[H:10][H:20].Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O:21]P([O-])(Cl)(Cl)Cl.Cc1ccc(cc1)S(=O)(=O)O[C@H](C)CCC[O+2:11]P([O-])(Cl)(Cl)Cl.C1=CC=NC=C1 10,11=10,20;20,21=21
10383

---

[H:12][B-:11]([H:9])([H:10])[H:13].[H:18][C:1](=[O:2])[C:4]([H:16])([H:17])[C:3]([H:14])([H:15])[C:5]([H:19])([H:20])[C:6](=[O:7])[O:8][H:21]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('4\tsigma\t16\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH3-:11].C(C[CH:20]=[O:21])CC(=O)O>>[H:10][CH:20](CCCC(=O)O)[O-:21].[BH3:11] 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](CCC(=O)O)[CH:20]=[O:21].[BH4-]>>[H+:11].[BH4-].C(CC(=O)O)[CH:10]=[CH:20][O-:21] 10,11=10,20;20,21=21
10384

---

[H:12][B-:11]([H:9])([H:10])[H:13].[H:18][C:1](=[O:2])[C:4]([H:16])([H:17])[C:3]([H:14])([H:15])[C:5]([H:19])([H:20])[C:6](=[O:7])[O:8][H:21]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('21\tsigma\t8\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH3-:11].C(C[CH:20]=[O:21])CC(=O)O>>[H:10][CH:20](CCCC(=O)O)[O-:21].[BH3:11] 10,11=10,20;20,21=21
σ_H-O > π^*_C=O [H:10][O:11]C(=O)CCC[CH:20]=[O:21].[BH4-]>>[H:10][CH:20](CCCC(=O)[O+:11])[O-:21].[BH4-] 10,11=10,20;20,21=21
10384

---

[H:12][C:3]([H:13])([H:14])[O:5][H:1].[H:21][C:8]([H:22])([C:9](=[O:10])[O:11][H:23])[C:4]([H:15])([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '21\tsigma\t8\t2; 9\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]C.C(CC[O-:10])CC(=O)O>>[H:20][O:10]CCCCC(=O)O.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](CCC[O-:10])[C:22](=O)[OH:23].CO>>[H:20][O:10]CCC[CH:21]=[C:22]=O.CO.[OH-:23] 10=20;20,21=21,22;22,23=23
10387

---

[H:12][C:3]([H:13])([H:14])[O:5][H:1].[H:21][C:8]([H:22])([C:9](=[O:10])[O:11][H:23])[C:4]([H:15])([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '15\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]C.C(CC[O-:10])CC(=O)O>>[H:20][O:10]CCCCC(=O)O.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](CC[O-:10])CC(=O)O.CO>>[H:20][O:10]CC[CH-:21]CC(=O)O.CO 10=20;20,21=21
10387

---

[H:12][B-:11]([H:9])([H:10])[H:13].[H:14][C:3]([H:15])([H:16])[C:1](=[O:2])[C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C:6](=[O:7])[O:8][H:21]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '2\tpi\t1\t2')
σ_H-B > π^*_C=O [H:10][BH3-:11].C[C:20](=[O:21])CCC(=O)O>>[H:10][C:20](C)(CCC(=O)O)[O-:21].[BH3:11] 10,11=10,20;20,21=21
σ_H-B > π^*_O=C [H:10][BH3-:11].C[C:21](=[O:20])CCC(=O)O>>[H:10][O:20][C-:21](C)CCC(=O)O.[BH3:11] 10,11=10,20;20,21=21
10390

---

[H:12][B-:11]([H:9])([H:10])[H:13].[H:14][C:3]([H:15])([H:16])[C:1](=[O:2])[C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C:6](=[O:7])[O:8][H:21]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '7\tpi\t6\t2; 5\tsigma\t4\t2')
σ_H-B > π^*_C=O [H:10][BH3-:11].C[C:20](=[O:21])CCC(=O)O>>[H:10][C:20](C)(CCC(=O)O)[O-:21].[BH3:11] 10,11=10,20;20,21=21
σ_H-B > π^*_O=C > σ^*_C-C [H:10][BH3-:11].CC(=O)[CH2:23][CH2:22][C:21](=[O:20])O>>[H:10][O:20][C:21](=[CH2:22])O.[BH3:11].CC(=O)[CH2-:23] 10,11=10,20;20,21=21,22;22,23=23
10390

---

[H:12][B-:11]([H:9])([H:10])[H:13].[H:14][C:3]([H:15])([H:16])[C:1](=[O:2])[C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C:6](=[O:7])[O:8][H:21]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('8\tsigma\t6\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH3-:11].C[C:20](=[O:21])CCC(=O)O>>[H:10][C:20](C)(CCC(=O)O)[O-:21].[BH3:11] 10,11=10,20;20,21=21
σ_O-C > π^*_C=O [BH4-].C[C:20](=[O:21])CC[C:11](=O)[OH:10]>>[BH4-].C[C:20](CC[C+:11]=O)([OH:10])[O-:21] 10,11=10,20;20,21=21
10390

---

[H:16][C:4]([H:17])([H:18])[C@:6]([H:7])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[C:10](=[O:11])[O:12][H:23])[O-:2].[H:13][C:3]([H:14])([H:15])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('13\tsigma\t3\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.C[C@H](CCC(=O)O)[O-:10]>>[H:20][O:10][C@H](C)CCC(=O)O.C[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][O:21][H:20].C[C@H](CCC(=O)O)[O-]>>[H:10][H:20].C[C@H](CCC(=O)O)[O-].[CH2+:11][O-:21] 10,11=10,20;20,21=21
10393

---

[H:16][C:4]([H:17])([H:18])[C@@:6]([H:7])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[C:10](=[O:11])[O:12][H:23])[O-:2].[H:13][C:3]([H:14])([H:15])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.C[C@@H](CCC(=O)O)[O-:10]>>[H:20][O:10][C@@H](C)CCC(=O)O.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@@H](CCC(=O)O)[O-:10].[CH3:20][OH:21]>>C[C@@H](CCC(=O)O)[O:10][CH3:20].[OH-:21] 10=20;20,21=21
10396

---

[H:16][C:4]([H:17])([H:18])[C@@:6]([H:7])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[C:10](=[O:11])[O:12][H:23])[O-:2].[H:13][C:3]([H:14])([H:15])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]C.C[C@@H](CCC(=O)O)[O-:10]>>[H:20][O:10][C@@H](C)CCC(=O)O.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@@H](CC[C:20](=O)[OH:21])[O-:10].CO>>C[C@H]1CC[C:20](=O)[O:10]1.CO.[OH-:21] 10=20;20,21=21
10396

---

[H:16][C:4]([H:17])([H:18])[C@@:6]([H:7])([C:8]([H:19])([H:20])[C:9]([H:21])([H:22])[C:10](=[O:11])[O:12][H:23])[O-:2].[H:13][C:3]([H:14])([H:15])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10\tpi\t11\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.C[C@@H](CCC(=O)O)[O-:10]>>[H:20][O:10][C@@H](C)CCC(=O)O.C[O-:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][O:21]C.C[C@@H](CC[C:10](=[O:11])O)[O-]>>[H:20][C:10](CC[C@H](C)[O-])(O)[O+:11].C[O-:21] 10,11=10,20;20,21=21
10396

---

[H:12][B-:11]([H:4])([H:5])[H:6].[H:10][C:1](=[O:2])[C:3]([H:7])([H:8])[H:9]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '7\tsigma\t3\t2')
σ_H-B > π^*_C=O [H:10][BH3-:11].C[CH:20]=[O:21]>>[H:10][CH:20](C)[O-:21].[BH3:11] 10,11=10,20;20,21=21
σ_H-B > σ^*_H-C [H:10][BH3-:11].[H:20][CH2:21]C=O>>[H:10][H:20].[BH3:11].[CH2-:21]C=O 10,11=10,20;20,21=21
10399

---

[H:10][C:4]([H:11])([H:12])[C:6]([H:13])([H:14])[O-:2].[H:7][C:3]([H:8])([H:9])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('13\tsigma\t6\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.CC[O-:10]>>[H:20][O:10]CC.C[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)[O-].[H:20][O:21]C>>[H:10][H:20].C[CH+:11][O-].C[O-:21] 10,11=10,20;20,21=21
10402

---

[H:10][C:4]([H:11])([H:12])[C:6]([H:13])([H:14])[O-:2].[H:10007][C:10003]([H:10008])([H:10009])[O:10005][H:10001].[H:7][C:3]([H:8])([H:9])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.CC[O-:10].CO>>[H:20][O:10]CC.CO.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]C.CC[O-].C[OH:10]>>[H:20][OH+:10]C.CC[O-].C[O-:21] 10=20;20,21=21
10404

---

[H:11][C:4]([H:12])([H:13])[C:6]([H:14])([C:7]([H:15])([H:16])[H:17])[O-:2].[H:8][C:3]([H:9])([H:10])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '11\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]C.CC(C)[O-:10]>>[H:20][O:10]C(C)C.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(C)[O-:10].CO>>[H:20][O:10]C(C)[CH2-:21].CO 10=20;20,21=21
10408

---

[H:12][B-:11]([H:15])([H:16])[H:17].[H:22][C:5]1([C:1](=[O:2])[C@@:6]([C:8]([C:3]([C:4]1([H:20])[H:21])([H:18])[H:19])([H:24])[H:25])([H:7])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[C:13]([H:30])([H:31])[N:14]([H:32])[H:33])[H:23]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('11\tsigma\t12\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH3-:11].C1CC[C:20](=[O:21])[C@H](C1)CCCN>>[H:10][C:20]1(CCCC[C@@H]1CCCN)[O-:21].[BH3:11] 10,11=10,20;20,21=21
σ_B-H > π^*_C=O [H:11][BH3-:10].C1CC[C:20](=[O:21])[C@H](C1)CCCN>>[H+:11].[BH3-:10][C:20]1(CCCC[C@@H]1CCCN)[O-:21] 10,11=10,20;20,21=21
10411

---

[H:12][B-:11]([H:15])([H:16])[H:17].[H:22][C:5]1([C:1](=[O:2])[C@@:6]([C:8]([C:3]([C:4]1([H:20])[H:21])([H:18])[H:19])([H:24])[H:25])([H:7])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[C:13]([H:30])([H:31])[N:14]([H:32])[H:33])[H:23]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('6\tsigma\t8\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH3-:11].C1CC[C:20](=[O:21])[C@H](C1)CCCN>>[H:10][C:20]1(CCCC[C@@H]1CCCN)[O-:21].[BH3:11] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [BH4-].C1CC[C:20](=[O:21])[C@H:10]([CH2:11]1)CCCN>>[BH4-].[CH2+:11]CCC[C:20](=[C@@H:10]CCCN)[O-:21] 10,11=10,20;20,21=21
10411

---

[H:12][B-:11]([H:15])([H:16])[H:17].[H:22][C:5]1([C:1](=[O:2])[C@@:6]([C:8]([C:3]([C:4]1([H:20])[H:21])([H:18])[H:19])([H:24])[H:25])([H:7])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[C:13]([H:30])([H:31])[N:14]([H:32])[H:33])[H:23]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('8\tsigma\t24\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH3-:11].C1CC[C:20](=[O:21])[C@H](C1)CCCN>>[H:10][C:20]1(CCCC[C@@H]1CCCN)[O-:21].[BH3:11] 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10]1CCC[C:20](=[O:21])[C@H]1CCCN.[BH4-]>>[H+:11].[BH4-].C1C[CH:10]2[C@@H]([C:20]2(C1)[O-:21])CCCN 10,11=10,20;20,21=21
10411

---

[H:12][B-:11]([H:15])([H:16])[H:17].[H:22][C:5]1([C:1](=[O:2])[C@@:6]([C:8]([C:3]([C:4]1([H:20])[H:21])([H:18])[H:19])([H:24])[H:25])([H:7])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[C:13]([H:30])([H:31])[N:14]([H:32])[H:33])[H:23]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('14\tsp3\tNone\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH3-:11].C1CC[C:20](=[O:21])[C@H](C1)CCCN>>[H:10][C:20]1(CCCC[C@@H]1CCCN)[O-:21].[BH3:11] 10,11=10,20;20,21=21
n_N > π^*_C=O [BH4-].C1CC[C:20](=[O:21])[C@H](C1)CCC[NH2:10]>>[BH4-].C1CC[C:20]2([C@H](C1)CCC[NH2+:10]2)[O-:21] 10=20;20,21=21
10411

---

[H:12][B-:11]([H:15])([H:16])[H:17].[H:22][C:5]1([C:1](=[O:2])[C@@:6]([C:8]([C:3]([C:4]1([H:20])[H:21])([H:18])[H:19])([H:24])[H:25])([H:7])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[C:13]([H:30])([H:31])[N:14]([H:32])[H:33])[H:23]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('20\tsigma\t4\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH3-:11].C1CC[C:20](=[O:21])[C@H](C1)CCCN>>[H:10][C:20]1(CCCC[C@@H]1CCCN)[O-:21].[BH3:11] 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11]1CC[C@@H]([C:20](=[O:21])C1)CCCN.[BH4-]>>[H:10][C:20]1(C[CH+:11]CC[C@@H]1CCCN)[O-:21].[BH4-] 10,11=10,20;20,21=21
10411

---

[H:12][B-:11]([H:15])([H:16])[H:17].[H:22][C:5]1([C:1](=[O:2])[C@@:6]([C:8]([C:3]([C:4]1([H:20])[H:21])([H:18])[H:19])([H:24])[H:25])([H:7])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[C:13]([H:30])([H:31])[N:14]([H:32])[H:33])[H:23]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('22\tsigma\t5\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH3-:11].C1CC[C:20](=[O:21])[C@H](C1)CCCN>>[H:10][C:20]1(CCCC[C@@H]1CCCN)[O-:21].[BH3:11] 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11]1CCC[C@@H]([C:20]1=[O:21])CCCN.[BH4-]>>[H:10][C:20]1([CH+:11]CCC[C@@H]1CCCN)[O-:21].[BH4-] 10,11=10,20;20,21=21
10411

---

[H:12][B-:11]([H:15])([H:16])[H:17].[H:10022][C:10005]1([C:10001](=[O:10002])[C@@:10006]([C:10008]([C:10003]([C:10004]1([H:10020])[H:10021])([H:10018])[H:10019])([H:10024])[H:10025])([H:10007])[C:10009]([H:10026])([H:10027])[C:10010]([H:10028])([H:10029])[C:10013]([H:10030])([H:10031])[N:10014]([H:10032])[H:10033])[H:10023].[H:22][C:5]1([C:1](=[O:2])[C@@:6]([C:8]([C:3]([C:4]1([H:20])[H:21])([H:18])[H:19])([H:24])[H:25])([H:7])[C:9]([H:26])([H:27])[C:10]([H:28])([H:29])[C:13]([H:30])([H:31])[N:14]([H:32])[H:33])[H:23]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10001\tsigma\t10006\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH3-:11].C1CCC(=O)[C@H](C1)CCCN.C1CC[C:20](=[O:21])[C@H](C1)CCCN>>[H:10][C:20]1(CCCC[C@@H]1CCCN)[O-:21].[BH3:11].C1CCC(=O)[C@H](C1)CCCN 10,11=10,20;20,21=21
σ_C-C > π^*_C=O [BH4-].C1CC[C:10](=O)[C@H:11](C1)CCCN.C1CC[C:20](=[O:21])[C@H](C1)CCCN>>[BH4-].C1CC[C:20]([C@H](C1)CCCN)([C:10](=O)CCCC[C@@H+:11]CCCN)[O-:21] 10,11=10,20;20,21=21
10413

---

[H:20][C:4]1([C:6]([C:7]([C@@:8]([C@@:10]([C:12]1([H:26])[H:27])([H:11])[C:13]([H:28])([H:29])[C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[N:16]([H:34])[H:35])([H:9])[O-:2])([H:24])[H:25])([H:22])[H:23])[H:21].[H:17][C:3]([H:18])([H:19])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '26\tsigma\t12\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@H]([C@H](C1)CCCN)[O-:10]>>[H:20][O:10][C@@H]1CCCC[C@@H]1CCCN.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCC[C@H]([C@@:22]1([H:23])CCCN)[O-:10].CO>>[H-:23].[H:20][O:10][C@@H]1CCC[CH:21]=[C@@:22]1CCCN.CO 10=20;20,21=21,22;22,23=23
10414

---

[H:20][C:4]1([C:6]([C:7]([C@@:8]([C@@:10]([C:12]1([H:26])[H:27])([H:11])[C:13]([H:28])([H:29])[C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[N:16]([H:34])[H:35])([H:9])[O-:2])([H:24])[H:25])([H:22])[H:23])[H:21].[H:17][C:3]([H:18])([H:19])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '32\tsigma\t15\t2; 14\tsigma\t30\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@H]([C@H](C1)CCCN)[O-:10]>>[H:20][O:10][C@@H]1CCCC[C@@H]1CCCN.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22](C[C@H]1CCCC[C@H]1[O-:10])[CH:21]([H:20])N.CO>>[H-:23].[H:20][O:10][C@@H]1CCCC[C@@H]1C[CH:22]=[CH:21]N.CO 10=20;20,21=21,22;22,23=23
10414

---

[H:20][C:4]1([C:6]([C:7]([C@@:8]([C@@:10]([C:12]1([H:26])[H:27])([H:11])[C:13]([H:28])([H:29])[C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[N:16]([H:34])[H:35])([H:9])[O-:2])([H:24])[H:25])([H:22])[H:23])[H:21].[H:17][C:3]([H:18])([H:19])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '15\tsigma\t32\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@H]([C@H](C1)CCCN)[O-:10]>>[H:20][O:10][C@@H]1CCCC[C@@H]1CCCN.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](CC[C@H]1CCCC[C@H]1[O-:10])N.CO>>[H-:21].CO.C1CC[C@@H]2[C@H](C1)CC[CH:20]([O:10]2)N 10=20;20,21=21
10414

---

[H:20][C:4]1([C:6]([C:7]([C@@:8]([C@@:10]([C:12]1([H:26])[H:27])([H:11])[C:13]([H:28])([H:29])[C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[N:16]([H:34])[H:35])([H:9])[O-:2])([H:24])[H:25])([H:22])[H:23])[H:21].[H:17][C:3]([H:18])([H:19])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tsigma\t10\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@H]([C@H](C1)CCCN)[O-:10]>>[H:20][O:10][C@@H]1CCCC[C@@H]1CCCN.C[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]C.C1CC[C@H:10]([C@H:11](C1)CCCN)[O-]>>[H][C@:10]([H:20])(CCCC[C@@H+:11]CCCN)[O-].C[O-:21] 10,11=10,20;20,21=21
10414

---

[H:20][C:4]1([C:6]([C:7]([C@:8]([C@@:10]([C:12]1([H:26])[H:27])([H:11])[C:13]([H:28])([H:29])[C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[N:16]([H:34])[H:35])([H:9])[O-:2])([H:24])[H:25])([H:22])[H:23])[H:21].[H:17][C:3]([H:18])([H:19])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@@H]([C@H](C1)CCCN)[O-:10]>>[H:20][O:10][C@H]1CCCC[C@@H]1CCCN.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-O [CH3:20][OH:21].C1CC[C@@H]([C@H](C1)CCCN)[O-:10]>>[CH3:20][O:10][C@H]1CCCC[C@@H]1CCCN.[OH-:21] 10=20;20,21=21
10417

---

[H:20][C:4]1([C:6]([C:7]([C@:8]([C@@:10]([C:12]1([H:26])[H:27])([H:11])[C:13]([H:28])([H:29])[C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[N:16]([H:34])[H:35])([H:9])[O-:2])([H:24])[H:25])([H:22])[H:23])[H:21].[H:17][C:3]([H:18])([H:19])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '24\tsigma\t7\t2; 6\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@@H]([C@H](C1)CCCN)[O-:10]>>[H:20][O:10][C@H]1CCCC[C@@H]1CCCN.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[C@@H]([C@H]1[O-:10])CCCN.CO>>[H:20][O:10][C@@H]([CH:21]=[CH2:22])[C@H](C[CH2-:23])CCCN.CO 10=20;20,21=21,22;22,23=23
10417

---

[H:20][C:4]1([C:6]([C:7]([C@:8]([C@@:10]([C:12]1([H:26])[H:27])([H:11])[C:13]([H:28])([H:29])[C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[N:16]([H:34])[H:35])([H:9])[O-:2])([H:24])[H:25])([H:22])[H:23])[H:21].[H:17][C:3]([H:18])([H:19])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '7\tsigma\t24\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@@H]([C@H](C1)CCCN)[O-:10]>>[H:20][O:10][C@H]1CCCC[C@@H]1CCCN.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCC[C@@H]([C@H]1[O-:10])CCCN.CO>>[H-:21].CO.C1C[C@@H]([C@@H]2[CH:20](C1)[O:10]2)CCCN 10=20;20,21=21
10417

---

[H:20][C:4]1([C:6]([C:7]([C@:8]([C@@:10]([C:12]1([H:26])[H:27])([H:11])[C:13]([H:28])([H:29])[C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[N:16]([H:34])[H:35])([H:9])[O-:2])([H:24])[H:25])([H:22])[H:23])[H:21].[H:17][C:3]([H:18])([H:19])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '11\tsigma\t10\t2; 12\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@@H]([C@H](C1)CCCN)[O-:10]>>[H:20][O:10][C@H]1CCCC[C@@H]1CCCN.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1([CH2:22][CH2:23]CC[C@@H]1[O-:10])CCCN.CO>>[H:20][O:10][C@@H](CC[CH2-:23])[C@:21](=[CH2:22])CCCN.CO 10=20;20,21=21,22;22,23=23
10417

---

[H:20][C:4]1([C:6]([C:7]([C@:8]([C@@:10]([C:12]1([H:26])[H:27])([H:11])[C:13]([H:28])([H:29])[C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[N:16]([H:34])[H:35])([H:9])[O-:2])([H:24])[H:25])([H:22])[H:23])[H:21].[H:17][C:3]([H:18])([H:19])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('15\tsigma\t16\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@@H]([C@H](C1)CCCN)[O-:10]>>[H:20][O:10][C@H]1CCCC[C@@H]1CCCN.C[O-:21] 10=20;20,21=21
σ_C-N > σ^*_H-O [H:20][O:21]C.C1CC[C@@H]([C@H](C1)CC[CH2:10][NH2:11])[O-]>>[H:20][CH2:10]CC[C@H]1CCCC[C@@H]1[O-].C[O-:21].[NH2+:11] 10,11=10,20;20,21=21
10417

---

[H:20][C:4]1([C:6]([C:7]([C@:8]([C@@:10]([C:12]1([H:26])[H:27])([H:11])[C:13]([H:28])([H:29])[C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[N:16]([H:34])[H:35])([H:9])[O-:2])([H:24])[H:25])([H:22])[H:23])[H:21].[H:17][C:3]([H:18])([H:19])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('28\tsigma\t13\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.C1CC[C@@H]([C@H](C1)CCCN)[O-:10]>>[H:20][O:10][C@H]1CCCC[C@@H]1CCCN.C[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](CCN)[C@H]1CCCC[C@@H]1[O-].[H:20][O:21]C>>[H:10][H:20].C[O-:21].C1CC[C@@H]([C@H](C1)[CH+:11]CCN)[O-] 10,11=10,20;20,21=21
10417

---

[H:12][B-:11]([H:6])([H:7])[H:8].[H:9][C:1](=[O:2])[C:4]#[C-:3].[Na+:5]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '5\ts\tNone\t0')
σ_H-B > π^*_C=O [H:10][BH3-:11].[C-]#C[CH:20]=[O:21].[Na+]>>[H:10][CH:20](C#[C-])[O-:21].[BH3:11].[Na+] 10,11=10,20;20,21=21
σ_H-B > p_Na [H:10][BH3-:11].[C-]#CC=O.[Na+:20]>>[H:10][Na:20].[BH3:11].[C-]#CC=O 10,11=10,20
10420

---

[H:10012][B-:10011]([H:10006])([H:10007])[H:10008].[H:12][B-:11]([H:6])([H:7])[H:8].[H:9][C:1](=[O:2])[C:4]#[C-:3].[Na+:5]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '10012\tsigma\t10011\t2')
σ_H-B > π^*_C=O [H:10][BH3-:11].[BH4-].[C-]#C[CH:20]=[O:21].[Na+]>>[H:10][CH:20](C#[C-])[O-:21].[BH4-].[BH3:11].[Na+] 10,11=10,20;20,21=21
σ_H-B > σ^*_H-B [H:20][BH3-:21].[H:10][BH3-:11].[C-]#CC=O.[Na+]>>[H:20][H:10].[BH3-2:21].[BH3:11].[C-]#CC=O.[Na+] 10,11=10,20;20,21=21
10421

---

[H:10008][C:10003]([H:10009])([H:10010])[O:10005][H:10001].[H:8][C:3]([H:9])([H:10])[O:5][H:1].[H:11][C:6]([H:12])([C:4]#[C-:2])[O-:7]
('2\tsp\tNone\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_C > σ^*_H-O [H:20][O:21]C.CO.[C-:10]#CC[O-]>>[H:20][C:10]#CC[O-].CO.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]C.C[OH:10].[C-]#CC[O-]>>[H:20][OH+:10]C.C[O-:21].[C-]#CC[O-] 10=20;20,21=21
10425

---

[H:8][C:3]([H:9])([H:10])[O:5][H:1].[H:11][C:6]([H:12])([C:4]#[C-:2])[O-:7]
('2\tsp\tNone\t2', '1\tsigma\t5\t2') ('2\tsp\tNone\t2', '4\tsigma\t6\t2')
n_C > σ^*_H-O [H:20][O:21]C.[C-:10]#CC[O-]>>[H:20][C:10]#CC[O-].C[O-:21] 10=20;20,21=21
n_C > σ^*_C-C CO.[C-:10]#[C:20][CH2:21][O-]>>CO.[CH2-:21][O-].[C:20]$[C:10] 10=20;20,21=21
10428

---

[H:8][C:3]([H:9])([H:10])[O:5][H:1].[H:11][C:7]([H:12])([C:6]#[C-:4])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tpi\t4\t2')
n_O > σ^*_H-O [H:20][O:21]C.[C-]#CC[O-:10]>>[H:20][O:10]CC#[C-].C[O-:21] 10=20;20,21=21
n_O > π^*_C#C CO.[C-:21]#[C:20]C[O-:10]>>CO.[C-2:21]=[C:20]1C[O:10]1 10=20;20,21=21
10431

---

[H:11][C:4]#[C:6][C:7]([H:12])([H:13])[O-:2].[H:10008][C:10003]([H:10009])([H:10010])[O:10005][H:10001].[H:8][C:3]([H:9])([H:10])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.CO.C#CC[O-:10]>>[H:20][O:10]CC#C.CO.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]C.C[OH:10].C#CC[O-]>>[H:20][OH+:10]C.C[O-:21].C#CC[O-] 10=20;20,21=21
10435

---

[H:8][C:3]([H:9])([H:10])[O:5][H:1].[H:11][C:6]([H:12])([C:4]#[C-:2])[O:7][H:13]
('2\tsp\tNone\t2', '1\tsigma\t5\t2') ('2\tsp\tNone\t2', '7\tsigma\t6\t2')
n_C > σ^*_H-O [H:20][O:21]C.[C-:10]#CCO>>[H:20][C:10]#CCO.C[O-:21] 10=20;20,21=21
n_C > σ^*_O-C CO.[C-:10]#C[CH2:21][OH:20]>>CO.[CH2-:21]C#[C:10][OH:20] 10=20;20,21=21
10436

---

[H:8][C:3]([H:9])([H:10])[O:5][H:1].[H:11][C:6]([H:12])([C:4]#[C-:2])[O:7][H:13]
('2\tsp\tNone\t2', '1\tsigma\t5\t2') ('2\tsp\tNone\t2', '7\tsigma\t13\t2')
n_C > σ^*_H-O [H:20][O:21]C.[C-:10]#CCO>>[H:20][C:10]#CCO.C[O-:21] 10=20;20,21=21
n_C > σ^*_O-H [H:21][O:20]CC#[C-:10].CO>>[H-:21].CO.C1C#[C:10][O:20]1 10=20;20,21=21
10436

---

[H:12][B-:11]([H:13])([H:14])[H:15].[H:16][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:19])[C:1](=[O:2])[H:20])[Mg:9][Br:10])[H:18])[H:17]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '18\tsigma\t5\t2; 6\tpi\t7\t2')
σ_H-B > π^*_C=O [H:10][BH3-:11].c1ccc(c(c1)[CH:20]=[O:21])[Mg]Br>>[H:10][CH:20](c1ccccc1[Mg]Br)[O-:21].[BH3:11] 10,11=10,20;20,21=21
σ_H-B > σ^*_H-C > π^*_C:C [H:10][BH3-:11].[H:20][c:21]1ccc[c:23]([c:22]1[Mg]Br)C=O>>[H:10][H:20].[BH3:11].c1c[c:21][c:22]([c-:23]([cH]1)C=O)[Mg]Br 10,11=10,20;20,21=21,22;22,23=23
10439

---

[H:12][B-:11]([H:13])([H:14])[H:15].[H:16][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:19])[C:1](=[O:2])[H:20])[Mg:9][Br:10])[H:18])[H:17]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '1\tsigma\t7\t2')
σ_H-B > π^*_C=O [H:10][BH3-:11].c1ccc(c(c1)[CH:20]=[O:21])[Mg]Br>>[H:10][CH:20](c1ccccc1[Mg]Br)[O-:21].[BH3:11] 10,11=10,20;20,21=21
σ_H-B > σ^*_C-C [H:10][BH3-:11].c1ccc([c:21](c1)[CH:20]=O)[Mg]Br>>[H:10][CH:20]=O.[BH3:11].c1ccc([c-:21]c1)[Mg]Br 10,11=10,20;20,21=21
10439

---

[H:12][B-:11]([H:13])([H:14])[H:15].[H:16][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:19])[C:1](=[O:2])[H:20])[Mg:9][Br:10])[H:18])[H:17]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('5\tpi\t4\t2; 3\tsigma\t16\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH3-:11].c1ccc(c(c1)[CH:20]=[O:21])[Mg]Br>>[H:10][CH:20](c1ccccc1[Mg]Br)[O-:21].[BH3:11] 10,11=10,20;20,21=21
σ_C-H > π_C:C > π^*_C=O [H:13][c:12]1[cH:11][cH:10]c(c(c1)[CH:20]=[O:21])[Mg]Br.[BH4-]>>[H+:13].[BH4-].[cH:11]1[c:12]cc2c([cH:10]1[CH:20]2[O-:21])[Mg]Br 10,11=10,20;12,13=11,12;20,21=21
10439

---

[H:12][B-:11]([H:13])([H:14])[H:15].[H:10016][c:10003]1[c:10004]([c:10005]([c:10006]([c:10007]([c:10008]1[H:10019])[C:10001](=[O:10002])[H:10020])[Mg:10009][Br:10010])[H:10018])[H:10017].[H:16][c:3]1[c:4]([c:5]([c:6]([c:7]([c:8]1[H:19])[C:1](=[O:2])[H:20])[Mg:9][Br:10])[H:18])[H:17]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10006\tpi\t10007\t2; 10001\tpi\t10002\t2', '1\tpi\t2\t2')
σ_H-B > π^*_C=O [H:10][BH3-:11].c1ccc(c(c1)C=O)[Mg]Br.c1ccc(c(c1)[CH:20]=[O:21])[Mg]Br>>[H:10][CH:20](c1ccccc1[Mg]Br)[O-:21].[BH3:11].c1ccc(c(c1)C=O)[Mg]Br 10,11=10,20;20,21=21
π_C=O > π_C:C > π^*_C=O [BH4-].c1cc[c:10]([c:11](c1)[CH:12]=[O:13])[Mg]Br.c1ccc(c(c1)[CH:20]=[O:21])[Mg]Br>>[BH4-].c1ccc(c(c1)[CH:20]([c:10]2(cccc[c:11]2=[CH:12][O+:13])[Mg]Br)[O-:21])[Mg]Br 10,11=10,20;12,13=11,12;20,21=21
10441

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '3\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-O [CH3:20][OH:21].c1ccc(c(c1)C[O-:10])[Mg]Br>>[CH3:20][O:10]Cc1ccccc1[Mg]Br.[OH-:21] 10=20;20,21=21
10442

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '20\tsigma\t10\t2; 4\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O:21]C.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][c:21]1[cH:22][cH:23]cc(c1C[O-:10])[Mg]Br.CO>>[H:20][O:10]Cc(=c(c=[cH-:23])[Mg]Br)[c:21]=[cH:22].CO 10=20;20,21=21,22;22,23=23
10442

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O:21]C.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1ccc(c(c1)C[O-:10])[Mg]Br.CO>>[H-:21].CO.c1cc(c2c[c:20]1[O:10]C2)[Mg]Br 10=20;20,21=21
10442

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '6\tpi\t7\t2')
n_O > σ^*_H-O [H:20][O:21]C.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.C[O-:21] 10=20;20,21=21
n_O > π^*_C:C CO.c1[cH:20][cH:21]c(c(c1)C[O-:10])[Mg]Br>>CO.[cH-:21]1[cH:20]2ccc(c1[Mg]Br)C[O:10]2 10=20;20,21=21
10442

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '9\tpi\t8\t2')
n_O > σ^*_H-O [H:20][O:21]C.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.C[O-:21] 10=20;20,21=21
n_O > π^*_C:C CO.c1cc[c:21]([c:20](c1)C[O-:10])[Mg]Br>>CO.c1cc[c:20]2([c-:21](c1)[Mg]Br)C[O:10]2 10=20;20,21=21
10442

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '10\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]C.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][c:20]1cccc(c1C[O-:10])[Mg]Br.CO>>[H-:21].CO.c1c[c:20]2c(c(c1)[Mg]Br)C[O:10]2 10=20;20,21=21
10442

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t2', '11\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][O:21]C.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](c1ccccc1[Mg]Br)[O-:10].CO>>[H-:21].CO.c1ccc(c(c1)[CH:20]=[O:10])[Mg]Br 10=20;20,21=21
10442

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('8\tpi\t9\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.C[O-:21] 10=20;20,21=21
π_C:C > σ^*_H-O [H:20][O:21]C.c1cc[c:10]([c:11](c1)C[O-])[Mg]Br>>[H:20][c:10]1(cccc[c+:11]1C[O-])[Mg]Br.C[O-:21] 10,11=10,20;20,21=21
10442

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10\tpi\t4\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.C[O-:21] 10=20;20,21=21
π_C:C > σ^*_H-O [H:20][O:21]C.[cH:11]1ccc(c([cH:10]1)C[O-])[Mg]Br>>[H:20][cH:10]1[cH+:11]ccc(c1C[O-])[Mg]Br.C[O-:21] 10,11=10,20;20,21=21
10442

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('14\tsigma\t3\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.C[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][O:21][H:20].c1ccc(c(c1)C[O-])[Mg]Br>>[H:10][H:20].[CH2+:11][O-:21].c1ccc(c(c1)C[O-])[Mg]Br 10,11=10,20;20,21=21
10442

---

[H:17][c:4]1[c:6]([c:7]([c:8]([c:9]([c:10]1[H:20])[C:11]([H:21])([H:22])[O-:2])[Mg:12][Br:13])[H:19])[H:18].[H:10014][C:10003]([H:10015])([H:10016])[O:10005][H:10001].[H:14][C:3]([H:15])([H:16])[O:5][H:1]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('10005\tsigma\t10003\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O:21]C.CO.c1ccc(c(c1)C[O-:10])[Mg]Br>>[H:20][O:10]Cc1ccccc1[Mg]Br.CO.C[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]C.[CH3:11][OH:10].c1ccc(c(c1)C[O-])[Mg]Br>>[H:20][OH:10].[CH3+:11].C[O-:21].c1ccc(c(c1)C[O-])[Mg]Br 10,11=10,20;20,21=21
10444

---

[H:17][C:6]1=[C:7]([C:8](=[C:3]([C:9](=[C:10]1[H:20])[C:11]([H:21])([H:22])[O:12][H:23])[Mg:2][Br:13])[H:19])[H:18].[H:14][C:4]([H:15])([H:16])[O:5][H:1]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '4\tsigma\t5\t2')
σ_C-Mg > σ^*_H-O [H:20][O:21]C.C1=CC=[C:10](C(=C1)CO)[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1CO.C[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_C-O [CH3:20][OH:21].C1=CC=[C:10](C(=C1)CO)[Mg:11]Br>>[CH3:20][C:10]1=CC=CC=C1CO.[OH-:21].[Mg+:11]Br 10,11=10,20;20,21=21
10445

---

[H:17][C:6]1=[C:7]([C:8](=[C:3]([C:9](=[C:10]1[H:20])[C:11]([H:21])([H:22])[O:12][H:23])[Mg:2][Br:13])[H:19])[H:18].[H:14][C:4]([H:15])([H:16])[O:5][H:1]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '17\tsigma\t6\t2; 10\tpi\t9\t2')
σ_C-Mg > σ^*_H-O [H:20][O:21]C.C1=CC=[C:10](C(=C1)CO)[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1CO.C[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-Mg > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=[C:10]([C:23](=[CH:22]1)CO)[Mg:11]Br.CO>>[H:20][C:10]1=CC=[C:21]=[CH:22][C-:23]1CO.CO.[Mg+:11]Br 10,11=10,20;20,21=21,22;22,23=23
10445

---

[H:17][C:6]1=[C:7]([C:8](=[C:3]([C:9](=[C:10]1[H:20])[C:11]([H:21])([H:22])[O:12][H:23])[Mg:2][Br:13])[H:19])[H:18].[H:14][C:4]([H:15])([H:16])[O:5][H:1]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('6\tpi\t7\t2', '1\tsigma\t5\t2')
σ_C-Mg > σ^*_H-O [H:20][O:21]C.C1=CC=[C:10](C(=C1)CO)[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1CO.C[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
π_C=C > σ^*_H-O [H:20][O:21]C.[CH:10]1=[CH:11]C=C(C(=C1)CO)[Mg]Br>>[H:20][CH:10]1C=C(C(=C[CH+:11]1)[Mg]Br)CO.C[O-:21] 10,11=10,20;20,21=21
10445

---

[H:17][C:6]1=[C:7]([C:8](=[C:3]([C:9](=[C:10]1[H:20])[C:11]([H:21])([H:22])[O:12][H:23])[Mg:2][Br:13])[H:19])[H:18].[H:14][C:4]([H:15])([H:16])[O:5][H:1]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('7\tsigma\t8\t2', '1\tsigma\t5\t2')
σ_C-Mg > σ^*_H-O [H:20][O:21]C.C1=CC=[C:10](C(=C1)CO)[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1CO.C[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]C.C1=[CH:10][CH:11]=C(C(=C1)CO)[Mg]Br>>[H:20][CH:10]=CC=C(CO)C(=[CH+:11])[Mg]Br.C[O-:21] 10,11=10,20;20,21=21
10445

---

[H:17][C:6]1=[C:7]([C:8](=[C:3]([C:9](=[C:10]1[H:20])[C:11]([H:21])([H:22])[O:12][H:23])[Mg:2][Br:13])[H:19])[H:18].[H:14][C:4]([H:15])([H:16])[O:5][H:1]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('9\tpi\t10\t2', '1\tsigma\t5\t2')
σ_C-Mg > σ^*_H-O [H:20][O:21]C.C1=CC=[C:10](C(=C1)CO)[Mg:11]Br>>[H:20][C:10]1=CC=CC=C1CO.C[O-:21].[Mg+:11]Br 10,11=10,20;20,21=21
π_C=C > σ^*_H-O [H:20][O:21]C.C1=CC=C([C:10](=[CH:11]1)CO)[Mg]Br>>[H:20][C:10]1([CH+:11]C=CC=C1[Mg]Br)CO.C[O-:21] 10,11=10,20;20,21=21
10445

---

[H:32][C:13]([H:33])([H:34])[C:1]#[N:2].[H:17][C:5]([H:18])([H:19])[C:4]([H:16])([C:6]([H:20])([H:21])[H:22])[C:3]([H:14])([H:15])[Al:11]([H:12])[C:7]([H:23])([H:24])[C:8]([H:25])([C:9]([H:26])([H:27])[H:28])[C:10]([H:29])([H:30])[H:31]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '14\tsigma\t3\t2')
σ_H-Al > π^*_C#N [H:10][Al:11](CC(C)C)CC(C)C.C[C:20]#[N:21]>>[H:10][C:20](=[N-:21])C.CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C [H:20][CH:21](C(C)C)[Al:11]([H:10])CC(C)C.CC#N>>[H:20][H:10].CC#N.CC(C)C[Al+:11][CH-:21]C(C)C 10,11=10,20;20,21=21
10448

---

[H:32][C:13]([H:33])([H:34])[C:1]#[N:2].[H:17][C:5]([H:18])([H:19])[C:4]([H:16])([C:6]([H:20])([H:21])[H:22])[C:3]([H:14])([H:15])[Al:11]([H:12])[C:7]([H:23])([H:24])[C:8]([H:25])([C:9]([H:26])([H:27])[H:28])[C:10]([H:29])([H:30])[H:31]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('3\tsigma\t4\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C#N [H:10][Al:11](CC(C)C)CC(C)C.C[C:20]#[N:21]>>[H:10][C:20](=[N-:21])C.CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21
σ_C-C > π^*_C#N C[C:20]#[N:21].C[CH:11](C)[CH2:10][AlH]CC(C)C>>C[CH+:11]C.CC(C)C[AlH][CH2:10][C:20](=[N-:21])C 10,11=10,20;20,21=21
10448

---

[H:20]/[C:6](=[N:3]\[Al-:2]([C:7]([H:21])([H:22])[C:8]([H:23])([C:9]([H:24])([H:25])[H:26])[C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])/[C:4]([H:17])([H:18])[H:19].[H:1][O+:5]([H:15])[H:16]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '4\tsigma\t17\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].C/C=[N:10]/[Al-:11](CC(C)C)CC(C)C>>[H:20]/[N:10]=C/C.CC(C)C[Al:11]CC(C)C.[OH2:21] 10,11=10,20;20,21=21
σ_N-Al > σ^*_C-H [H:21][CH2:20]/C=[N:10]/[Al-:11](CC(C)C)CC(C)C.[OH3+]>>[H-:21].CC(C)C[Al:11]CC(C)C.[CH2:20]1C=[N:10]1.[OH3+] 10,11=10,20;20,21=21
10451

---

[H:20]/[C:6](=[N:3]\[Al-:2]([C:7]([H:21])([H:22])[C:8]([H:23])([C:9]([H:24])([H:25])[H:26])[C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])/[C:4]([H:17])([H:18])[H:19].[H:1][O+:5]([H:15])[H:16]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '6\tsigma\t4\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].C/C=[N:10]/[Al-:11](CC(C)C)CC(C)C>>[H:20]/[N:10]=C/C.CC(C)C[Al:11]CC(C)C.[OH2:21] 10,11=10,20;20,21=21
σ_N-Al > σ^*_C-C [CH3:21]/[CH:20]=[N:10]/[Al-:11](CC(C)C)CC(C)C.[OH3+]>>[CH3-:21].CC(C)C[Al:11]CC(C)C.[CH:20]#[N:10].[OH3+] 10,11=10,20;20,21=21
10451

---

[H:20]/[C:6](=[N:3]\[Al-:2]([C:7]([H:21])([H:22])[C:8]([H:23])([C:9]([H:24])([H:25])[H:26])[C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])/[C:4]([H:17])([H:18])[H:19].[H:1][O+:5]([H:15])[H:16]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '7\tsigma\t8\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].C/C=[N:10]/[Al-:11](CC(C)C)CC(C)C>>[H:20]/[N:10]=C/C.CC(C)C[Al:11]CC(C)C.[OH2:21] 10,11=10,20;20,21=21
σ_N-Al > σ^*_C-C C/C=[N:10]/[Al-:11]([CH2:20][CH:21](C)C)CC(C)C.[OH3+]>>C[CH-:21]C.C/C=[N:10]/[CH2:20][Al:11]CC(C)C.[OH3+] 10,11=10,20;20,21=21
10451

---

[H:20]/[C:6](=[N:3]\[Al-:2]([C:7]([H:21])([H:22])[C:8]([H:23])([C:9]([H:24])([H:25])[H:26])[C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[C:12]([H:32])([C:13]([H:33])([H:34])[H:35])[C:14]([H:36])([H:37])[H:38])/[C:4]([H:17])([H:18])[H:19].[H:1][O+:5]([H:15])[H:16]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '8\tsigma\t7\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].C/C=[N:10]/[Al-:11](CC(C)C)CC(C)C>>[H:20]/[N:10]=C/C.CC(C)C[Al:11]CC(C)C.[OH2:21] 10,11=10,20;20,21=21
σ_N-Al > σ^*_C-C C/C=[N:10]/[Al-:11]([CH2:21][CH:20](C)C)CC(C)C.[OH3+]>>C/C=[N:10]/[CH:20](C)C.CC(C)C[Al:11][CH2-:21].[OH3+] 10,11=10,20;20,21=21
10451

---

[H:34][C:13]([H:35])([H:36])[C:1](=[O:2])[O:14][C:15]([H:37])([H:38])[H:39].[H:19][C:5]([H:20])([H:21])[C:4]([H:18])([C:6]([H:22])([H:23])[H:24])[C:3]([H:16])([H:17])[Al:11]([H:12])[C:7]([H:25])([H:26])[C:8]([H:27])([C:9]([H:28])([H:29])[H:30])[C:10]([H:31])([H:32])[H:33]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '34\tsigma\t13\t2; 1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][Al:11](CC(C)C)CC(C)C.C[C:20](=[O:21])OC>>[H:10][C:20](C)([O-:21])OC.CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OC.[H:10][Al:11](CC(C)C)CC(C)C>>[H:20][H:10].CC(C)C[Al+:11]CC(C)C.CO[C:22](=[CH2:21])[O-:23] 10,11=10,20;20,21=21,22;22,23=23
10454

---

[H:34][C:13]([H:35])([H:36])[C:1](=[O:2])[O:14][C:15]([H:37])([H:38])[H:39].[H:19][C:5]([H:20])([H:21])[C:4]([H:18])([C:6]([H:22])([H:23])[H:24])[C:3]([H:16])([H:17])[Al:11]([H:12])[C:7]([H:25])([H:26])[C:8]([H:27])([C:9]([H:28])([H:29])[H:30])[C:10]([H:31])([H:32])[H:33]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('5\tsigma\t19\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][Al:11](CC(C)C)CC(C)C.C[C:20](=[O:21])OC>>[H:10][C:20](C)([O-:21])OC.CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10]C(C)C[AlH]CC(C)C.C[C:20](=[O:21])OC>>[H+:11].CC(C)C[AlH]CC(C)[CH2:10][C:20](C)([O-:21])OC 10,11=10,20;20,21=21
10454

---

[H:34][C:13]([H:35])([H:36])[C:1](=[O:2])[O:14][C:15]([H:37])([H:38])[H:39].[H:10019][C:10005]([H:10020])([H:10021])[C:10004]([H:10018])([C:10006]([H:10022])([H:10023])[H:10024])[C:10003]([H:10016])([H:10017])[Al:10011]([H:10012])[C:10007]([H:10025])([H:10026])[C:10008]([H:10027])([C:10009]([H:10028])([H:10029])[H:10030])[C:10010]([H:10031])([H:10032])[H:10033].[H:19][C:5]([H:20])([H:21])[C:4]([H:18])([C:6]([H:22])([H:23])[H:24])[C:3]([H:16])([H:17])[Al:11]([H:12])[C:7]([H:25])([H:26])[C:8]([H:27])([C:9]([H:28])([H:29])[H:30])[C:10]([H:31])([H:32])[H:33]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '10025\tsigma\t10007\t2; 10011\tsigma\t10003\t2')
σ_H-Al > π^*_C=O [H:10][Al:11](CC(C)C)CC(C)C.CC(C)C[AlH]CC(C)C.C[C:20](=[O:21])OC>>[H:10][C:20](C)([O-:21])OC.CC(C)C[AlH]CC(C)C.CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > σ^*_Al-C [H:20][CH:21](C(C)C)[AlH:22][CH2:23]C(C)C.[H:10][Al:11](CC(C)C)CC(C)C.CC(=O)OC>>[H:20][H:10].CC(C)[CH2-:23].CC(C)C[Al+:11]CC(C)C.CC(C)[CH:21]=[AlH:22].CC(=O)OC 10,11=10,20;20,21=21,22;22,23=23
10455

---

[H:34][C:13]([H:35])([H:36])[C:1](=[O:2])[O:14][C:15]([H:37])([H:38])[H:39].[H:10019][C:10005]([H:10020])([H:10021])[C:10004]([H:10018])([C:10006]([H:10022])([H:10023])[H:10024])[C:10003]([H:10016])([H:10017])[Al:10011]([H:10012])[C:10007]([H:10025])([H:10026])[C:10008]([H:10027])([C:10009]([H:10028])([H:10029])[H:10030])[C:10010]([H:10031])([H:10032])[H:10033].[H:19][C:5]([H:20])([H:21])[C:4]([H:18])([C:6]([H:22])([H:23])[H:24])[C:3]([H:16])([H:17])[Al:11]([H:12])[C:7]([H:25])([H:26])[C:8]([H:27])([C:9]([H:28])([H:29])[H:30])[C:10]([H:31])([H:32])[H:33]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '10011\tsigma\t10012\t2')
σ_H-Al > π^*_C=O [H:10][Al:11](CC(C)C)CC(C)C.CC(C)C[AlH]CC(C)C.C[C:20](=[O:21])OC>>[H:10][C:20](C)([O-:21])OC.CC(C)C[AlH]CC(C)C.CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21
σ_H-Al > σ^*_Al-H [H:21][Al:20](CC(C)C)CC(C)C.[H:10][Al:11](CC(C)C)CC(C)C.CC(=O)OC>>[H-:21].[H:10][Al:20](CC(C)C)CC(C)C.CC(C)C[Al+:11]CC(C)C.CC(=O)OC 10,11=10,20;20,21=21
10455

---

[H:34][C:13]([H:35])([H:36])[C:1](=[O:2])[O:14][C:15]([H:37])([H:38])[H:39].[H:10019][C:10005]([H:10020])([H:10021])[C:10004]([H:10018])([C:10006]([H:10022])([H:10023])[H:10024])[C:10003]([H:10016])([H:10017])[Al:10011]([H:10012])[C:10007]([H:10025])([H:10026])[C:10008]([H:10027])([C:10009]([H:10028])([H:10029])[H:10030])[C:10010]([H:10031])([H:10032])[H:10033].[H:19][C:5]([H:20])([H:21])[C:4]([H:18])([C:6]([H:22])([H:23])[H:24])[C:3]([H:16])([H:17])[Al:11]([H:12])[C:7]([H:25])([H:26])[C:8]([H:27])([C:9]([H:28])([H:29])[H:30])[C:10]([H:31])([H:32])[H:33]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '10016\tsigma\t10003\t2; 10011\tp\tNone\t0')
σ_H-Al > π^*_C=O [H:10][Al:11](CC(C)C)CC(C)C.CC(C)C[AlH]CC(C)C.C[C:20](=[O:21])OC>>[H:10][C:20](C)([O-:21])OC.CC(C)C[AlH]CC(C)C.CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > p_Al [H:20][CH:21](C(C)C)[AlH:22]CC(C)C.[H:10][Al:11](CC(C)C)CC(C)C.CC(=O)OC>>[H:20][H:10].CC(C)C[AlH-:22]=[CH:21]C(C)C.CC(C)C[Al+:11]CC(C)C.CC(=O)OC 10,11=10,20;20,21=21,22
10455

---

[H:7][C:4]([H:8])([H:9])[C@:1]([H:5])([O-:2])[O:3][C:6]([H:10])([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10\tsigma\t6\t2; 3\tsigma\t1\t2')
n_O > σ^*_C-O C[C@H:20]([O-:10])[O:21]C>>C[C@@H:20]=[O:10].C[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH2:21][O:22][C@H:23](C)[O-:10]>>[H:20][O:10][C@H-:23]C.[CH2:21]=[O:22] 10=20;20,21=21,22;22,23=23
10457

---

[H:10007][C:10004]([H:10008])([H:10009])[C@:10001]([H:10005])([O-:10002])[O:10003][C:10006]([H:10010])([H:10011])[H:10012].[H:7][C:4]([H:8])([H:9])[C@:1]([H:5])([O-:2])[O:3][C:6]([H:10])([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10001\tsigma\t10004\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([O-])OC.C[C@H:20]([O-:10])[O:21]C>>C[C@@H:20]=[O:10].C[C@H]([O-])OC.C[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][C@H:10]([O-])OC.C[C@H:20]([O-])[O:21]C>>[CH3+:11].C[C@H:20]([C@H:10]([O-])OC)[O-].C[O-:21] 10,11=10,20;20,21=21
10459

---

[H:10007][C:10004]([H:10008])([H:10009])[C@:10001]([H:10005])([O-:10002])[O:10003][C:10006]([H:10010])([H:10011])[H:10012].[H:7][C:4]([H:8])([H:9])[C@:1]([H:5])([O-:2])[O:3][C:6]([H:10])([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsigma\t10006\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([O-])OC.C[C@H:20]([O-:10])[O:21]C>>C[C@@H:20]=[O:10].C[C@H]([O-])OC.C[O-:21] 10=20;20,21=21
σ_O-C > σ^*_C-O C[C@H]([O-])[O:10][CH3:11].C[C@H:20]([O-])[O:21]C>>[CH3+:11].C[C@H]([O-])[O:10][C@@H:20](C)[O-].C[O-:21] 10,11=10,20;20,21=21
10459

---

[H:10007][C:10004]([H:10008])([H:10009])[C@:10001]([H:10005])([O-:10002])[O:10003][C:10006]([H:10010])([H:10011])[H:10012].[H:7][C:4]([H:8])([H:9])[C@:1]([H:5])([O-:2])[O:3][C:6]([H:10])([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('10003\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H]([O-])OC.C[C@H:20]([O-:10])[O:21]C>>C[C@@H:20]=[O:10].C[C@H]([O-])OC.C[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@H]([O-])[O:10]C.C[C@H:20]([O-])[O:21]C>>C[C@H]([O-])[O+:10](C)[C@@H:20](C)[O-].C[O-:21] 10=20;20,21=21
10459

---

[H:7][C:4]([H:8])([H:9])[C@@:1]([H:5])([O-:2])[O:3][C:6]([H:10])([H:11])[H:12]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_O > σ^*_C-O C[C@@H:20]([O-:10])[O:21]C>>C[C@H:20]=[O:10].C[O-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C@@H:20]([O-:10])OC>>[CH3-:21].CO[C@@H:20]=[O:10] 10=20;20,21=21
10460

---

[H:33][C:13]([H:34])([H:35])[C:1](=[O:2])[Cl:14].[H:18][C:5]([H:19])([H:20])[C:4]([H:17])([C:6]([H:21])([H:22])[H:23])[C:3]([H:15])([H:16])[Al:11]([H:12])[C:7]([H:24])([H:25])[C:8]([H:26])([C:9]([H:27])([H:28])[H:29])[C:10]([H:30])([H:31])[H:32]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('17\tsigma\t4\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][Al:11](CC(C)C)CC(C)C.C[C:20](=[O:21])Cl>>[H:10][C:20](C)([O-:21])Cl.CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][C:11](C)(C)C[AlH]CC(C)C.C[C:20](=[O:21])Cl>>[H:10][C:20](C)([O-:21])Cl.CC(C)C[AlH]C[C+:11](C)C 10,11=10,20;20,21=21
10463

---

[H:33][C:13]([H:34])([H:35])[C:1](=[O:2])[Cl:14].[H:10018][C:10005]([H:10019])([H:10020])[C:10004]([H:10017])([C:10006]([H:10021])([H:10022])[H:10023])[C:10003]([H:10015])([H:10016])[Al:10011]([H:10012])[C:10007]([H:10024])([H:10025])[C:10008]([H:10026])([C:10009]([H:10027])([H:10028])[H:10029])[C:10010]([H:10030])([H:10031])[H:10032].[H:18][C:5]([H:19])([H:20])[C:4]([H:17])([C:6]([H:21])([H:22])[H:23])[C:3]([H:15])([H:16])[Al:11]([H:12])[C:7]([H:24])([H:25])[C:8]([H:26])([C:9]([H:27])([H:28])[H:29])[C:10]([H:30])([H:31])[H:32]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '10015\tsigma\t10003\t2; 10011\tsigma\t10012\t2')
σ_H-Al > π^*_C=O [H:10][Al:11](CC(C)C)CC(C)C.CC(C)C[AlH]CC(C)C.C[C:20](=[O:21])Cl>>[H:10][C:20](C)([O-:21])Cl.CC(C)C[AlH]CC(C)C.CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > σ^*_Al-H [H:20][CH:21](C(C)C)[Al:22]([H:23])CC(C)C.[H:10][Al:11](CC(C)C)CC(C)C.CC(=O)Cl>>[H-:23].[H:20][H:10].CC(C)C[Al:22]=[CH:21]C(C)C.CC(C)C[Al+:11]CC(C)C.CC(=O)Cl 10,11=10,20;20,21=21,22;22,23=23
10464

---

[H:6][C:4]([H:7])([H:8])[C@:1]([H:5])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_O > σ^*_C-Cl C[C@H:20]([O-:10])[Cl:21]>>C[C@@H:20]=[O:10].[Cl-:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C@H:20]([O-:10])Cl>>[CH3-:21].[C@H:20](=[O:10])Cl 10=20;20,21=21
10466

---

[H:10006][C:10004]([H:10007])([H:10008])[C@@:10001]([H:10005])([O-:10002])[Cl:10003].[H:6][C:4]([H:7])([H:8])[C@@:1]([H:5])([O-:2])[Cl:3]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-Cl C[C@@H]([O-])Cl.C[C@@H:20]([O-:10])[Cl:21]>>C[C@H:20]=[O:10].C[C@@H]([O-])Cl.[Cl-:21] 10=20;20,21=21
n_O > σ^*_O-C C[C@@H:21]([O-:20])Cl.C[C@@H]([O-:10])Cl>>C[C@H-:21]Cl.C[C@@H]([O:10][O-:20])Cl 10=20;20,21=21
10470

---

[H:36][C:13]([H:37])([H:38])[C:14](=[O:15])[O:16][C:1](=[O:2])[C:17]([H:39])([H:40])[H:41].[H:21][C:5]([H:22])([H:23])[C:4]([H:20])([C:6]([H:24])([H:25])[H:26])[C:3]([H:18])([H:19])[Al:11]([H:12])[C:7]([H:27])([H:28])[C:8]([H:29])([C:9]([H:30])([H:31])[H:32])[C:10]([H:33])([H:34])[H:35]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '24\tsigma\t6\t2; 4\tsigma\t5\t2')
σ_H-Al > π^*_C=O [H:10][Al:11](CC(C)C)CC(C)C.CC(=O)O[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])OC(=O)C.CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH:22]([CH3:23])C[Al:11]([H:10])CC(C)C.CC(=O)OC(=O)C>>[H:20][H:10].[CH3-:23].CC(C)C[Al+:11]C[CH:22]=[CH2:21].CC(=O)OC(=O)C 10,11=10,20;20,21=21,22;22,23=23
10472

---

[H:36][C:13]([H:37])([H:38])[C:14](=[O:15])[O:16][C:1](=[O:2])[C:17]([H:39])([H:40])[H:41].[H:21][C:5]([H:22])([H:23])[C:4]([H:20])([C:6]([H:24])([H:25])[H:26])[C:3]([H:18])([H:19])[Al:11]([H:12])[C:7]([H:27])([H:28])[C:8]([H:29])([C:9]([H:30])([H:31])[H:32])[C:10]([H:33])([H:34])[H:35]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('15\tpi\t14\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][Al:11](CC(C)C)CC(C)C.CC(=O)O[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])OC(=O)C.CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21
π_O=C > π^*_C=O CC(C)C[AlH]CC(C)C.C[C:11](=[O:10])O[C:20](=[O:21])C>>C[C+:11]1[O:10][C:20](O1)(C)[O-:21].CC(C)C[AlH]CC(C)C 10,11=10,20;20,21=21
10472

---

[H:36][C:13]([H:37])([H:38])[C:14](=[O:15])[O:16][C:1](=[O:2])[C:17]([H:39])([H:40])[H:41].[H:21][C:5]([H:22])([H:23])[C:4]([H:20])([C:6]([H:24])([H:25])[H:26])[C:3]([H:18])([H:19])[Al:11]([H:12])[C:7]([H:27])([H:28])[C:8]([H:29])([C:9]([H:30])([H:31])[H:32])[C:10]([H:33])([H:34])[H:35]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('17\tsigma\t39\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][Al:11](CC(C)C)CC(C)C.CC(=O)O[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])OC(=O)C.CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][CH2:10][C:20](=[O:21])OC(=O)C.CC(C)C[AlH]CC(C)C>>[H+:11].CC(C)C[AlH]CC(C)C.CC(=O)O[C:20](=[CH2:10])[O-:21] 10,11=10,20;20,21=21
10472

---

[H:10036][C:10013]([H:10037])([H:10038])[C:10014](=[O:10015])[O:10016][C:10001](=[O:10002])[C:10017]([H:10039])([H:10040])[H:10041].[H:36][C:13]([H:37])([H:38])[C:14](=[O:15])[O:16][C:1](=[O:2])[C:17]([H:39])([H:40])[H:41].[H:21][C:5]([H:22])([H:23])[C:4]([H:20])([C:6]([H:24])([H:25])[H:26])[C:3]([H:18])([H:19])[Al:11]([H:12])[C:7]([H:27])([H:28])[C:8]([H:29])([C:9]([H:30])([H:31])[H:32])[C:10]([H:33])([H:34])[H:35]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('10001\tsigma\t10017\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][Al:11](CC(C)C)CC(C)C.CC(=O)OC(=O)C.CC(=O)O[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])OC(=O)C.CC(C)C[Al+:11]CC(C)C.CC(=O)OC(=O)C 10,11=10,20;20,21=21
σ_C-C > π^*_C=O CC(C)C[AlH]CC(C)C.CC(=O)O[C:10](=O)[CH3:11].CC(=O)O[C:20](=[O:21])C>>[CH3+:11].CC(C)C[AlH]CC(C)C.CC(=O)O[C:10](=O)[C:20](C)([O-:21])OC(=O)C 10,11=10,20;20,21=21
10474

---

[H:12][C:8]([H:13])([H:14])[C:6](=[O:7])[O:3][C@:1]([H:5])([C:4]([H:9])([H:10])[H:11])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('6\tpi\t7\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H:20]([O-:10])[O:21]C(=O)C>>C[C@H:20]=[O:10].CC(=O)[O-:21] 10=20;20,21=21
π_C=O > σ^*_C-O C[C@H:20]([O-])[O:21][C:10](=[O:11])C>>C[C@H:20]([C:10](C)([O-:21])[O+:11])[O-] 10,11=10,20;20,21=21
10475

---

[H:12][C:8]([H:13])([H:14])[C:6](=[O:7])[O:3][C@:1]([H:5])([C:4]([H:9])([H:10])[H:11])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('9\tsigma\t4\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H:20]([O-:10])[O:21]C(=O)C>>C[C@H:20]=[O:10].CC(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@H:20]([O-])[O:21]C(=O)C>>[H][C@:20]([H:10])([CH2+:11])[O-].CC(=O)[O-:21] 10,11=10,20;20,21=21
10475

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('6\tpi\t4\t2; 3\tsigma\t9\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][CH2:12][C:11](=[O:10])[O-].[H:20][OH2+:21]>>[H+:13].[H:20][O:10][C:11](=[CH2:12])[O-].[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
10478

---

[H:9][C:3]([H:10])([H:11])[C:4](=[O:6])[O-:2].[H:1][O+:5]([H:7])[H:8]
('2\tsp3\tNone\t2', '1\tsigma\t5\t2') ('4\tsigma\t2\t2', '1\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[OH2:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH2+:21].C[C:10](=O)[O-:11]>>[H:20][C:10](=O)C.[OH2:21].[O:11] 10,11=10,20;20,21=21
10478

---

[H:40][C:16]([H:41])([H:42])[C:1](=[O:2])[O:15][C:14]([H:38])([H:39])[C:13]([H:35])([H:36])[H:37].[H:20][C:5]([H:21])([H:22])[C:4]([H:19])([C:6]([H:23])([H:24])[H:25])[C:3]([H:17])([H:18])[Al:11]([H:12])[C:7]([H:26])([H:27])[C:8]([H:28])([C:9]([H:29])([H:30])[H:31])[C:10]([H:32])([H:33])[H:34]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '23\tsigma\t6\t2; 4\tsigma\t5\t2')
σ_H-Al > π^*_C=O [H:10][Al:11](CC(C)C)CC(C)C.CCO[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])OCC.CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH:22]([CH3:23])C[Al:11]([H:10])CC(C)C.CCOC(=O)C>>[H:20][H:10].[CH3-:23].CCOC(=O)C.CC(C)C[Al+:11]C[CH:22]=[CH2:21] 10,11=10,20;20,21=21,22;22,23=23
10484

---

[H:40][C:16]([H:41])([H:42])[C:1](=[O:2])[O:15][C:14]([H:38])([H:39])[C:13]([H:35])([H:36])[H:37].[H:20][C:5]([H:21])([H:22])[C:4]([H:19])([C:6]([H:23])([H:24])[H:25])[C:3]([H:17])([H:18])[Al:11]([H:12])[C:7]([H:26])([H:27])[C:8]([H:28])([C:9]([H:29])([H:30])[H:31])[C:10]([H:32])([H:33])[H:34]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '40\tsigma\t16\t2')
σ_H-Al > π^*_C=O [H:10][Al:11](CC(C)C)CC(C)C.CCO[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])OCC.CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C [H:20][CH2:21]C(=O)OCC.[H:10][Al:11](CC(C)C)CC(C)C>>[H:20][H:10].CCOC(=O)[CH2-:21].CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21
10484

---

[H:40][C:16]([H:41])([H:42])[C:1](=[O:2])[O:15][C:14]([H:38])([H:39])[C:13]([H:35])([H:36])[H:37].[H:20][C:5]([H:21])([H:22])[C:4]([H:19])([C:6]([H:23])([H:24])[H:25])[C:3]([H:17])([H:18])[Al:11]([H:12])[C:7]([H:26])([H:27])[C:8]([H:28])([C:9]([H:29])([H:30])[H:31])[C:10]([H:32])([H:33])[H:34]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('14\tsigma\t38\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C=O [H:10][Al:11](CC(C)C)CC(C)C.CCO[C:20](=[O:21])C>>[H:10][C:20](C)([O-:21])OCC.CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](C)O[C:20](=[O:21])C.CC(C)C[AlH]CC(C)C>>[H+:11].C[CH:10]1[C:20](O1)(C)[O-:21].CC(C)C[AlH]CC(C)C 10,11=10,20;20,21=21
10484

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:3][C@:1]([H:6])([C:7]([H:13])([H:14])[H:15])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('2\tsp3\tNone\t2', '6\tsigma\t1\t2; 3\tsigma\t5\t2')
n_O > σ^*_C-O CC[O:21][C@H:20](C)[O-:10]>>CC[O-:21].C[C@H:20]=[O:10] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][C@@:21](C)([O-:10])[O:22][CH2:23]C>>[H:20][O:10][C@:21](=[O:22])C.C[CH2-:23] 10=20;20,21=21,22;22,23=23
10487

---

[H:8][C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:3][C@:1]([H:6])([C:7]([H:13])([H:14])[H:15])[O-:2]
('2\tsp3\tNone\t2', '1\tsigma\t3\t2') ('7\tsigma\t13\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O CC[O:21][C@H:20](C)[O-:10]>>CC[O-:21].C[C@H:20]=[O:10] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10][C@H:20]([O-])[O:21]CC>>[H+:11].CC[O-:21].[CH2:10]=[C@@H:20][O-] 10,11=10,20;20,21=21
10487

---

[H:33][C:13]([H:34])([H:35])[C:14]([H:36])([H:37])[C:1]#[N:2].[H:18][C:5]([H:19])([H:20])[C:4]([H:17])([C:6]([H:21])([H:22])[H:23])[C:3]([H:15])([H:16])[Al:11]([H:12])[C:7]([H:24])([H:25])[C:8]([H:26])([C:9]([H:27])([H:28])[H:29])[C:10]([H:30])([H:31])[H:32]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '14\tsigma\t1\t2')
σ_H-Al > π^*_C#N [H:10][Al:11](CC(C)C)CC(C)C.CC[C:20]#[N:21]>>[H:10][C:20](=[N-:21])CC.CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21
σ_H-Al > σ^*_C-C [H:10][Al:11](CC(C)C)CC(C)C.C[CH2:20][C:21]#N>>[H:10][CH2:20]C.CC(C)C[Al+:11]CC(C)C.[C-:21]#N 10,11=10,20;20,21=21
10493

---

[H:33][C:13]([H:34])([H:35])[C:14]([H:36])([H:37])[C:1]#[N:2].[H:18][C:5]([H:19])([H:20])[C:4]([H:17])([C:6]([H:21])([H:22])[H:23])[C:3]([H:15])([H:16])[Al:11]([H:12])[C:7]([H:24])([H:25])[C:8]([H:26])([C:9]([H:27])([H:28])[H:29])[C:10]([H:30])([H:31])[H:32]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('11\tsigma\t12\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C#N [H:10][Al:11](CC(C)C)CC(C)C.CC[C:20]#[N:21]>>[H:10][C:20](=[N-:21])CC.CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21
σ_Al-H > π^*_C#N [H:11][Al:10](CC(C)C)CC(C)C.CC[C:20]#[N:21]>>[H+:11].CC[C:20](=[N-:21])[Al:10](CC(C)C)CC(C)C 10,11=10,20;20,21=21
10493

---

[H:33][C:13]([H:34])([H:35])[C:14]([H:36])([H:37])[C:1]#[N:2].[H:18][C:5]([H:19])([H:20])[C:4]([H:17])([C:6]([H:21])([H:22])[H:23])[C:3]([H:15])([H:16])[Al:11]([H:12])[C:7]([H:24])([H:25])[C:8]([H:26])([C:9]([H:27])([H:28])[H:29])[C:10]([H:30])([H:31])[H:32]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('5\tsigma\t18\t2', '1\tpi\t2\t2')
σ_H-Al > π^*_C#N [H:10][Al:11](CC(C)C)CC(C)C.CC[C:20]#[N:21]>>[H:10][C:20](=[N-:21])CC.CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21
σ_C-H > π^*_C#N [H:11][CH2:10]C(C)C[AlH]CC(C)C.CC[C:20]#[N:21]>>[H+:11].CC[C:20](=[N-:21])[CH2:10]C(C)C[AlH]CC(C)C 10,11=10,20;20,21=21
10493

---

[H:33][C:13]([H:34])([H:35])[C:14]([H:36])([H:37])[C:1]#[N:2].[H:10018][C:10005]([H:10019])([H:10020])[C:10004]([H:10017])([C:10006]([H:10021])([H:10022])[H:10023])[C:10003]([H:10015])([H:10016])[Al:10011]([H:10012])[C:10007]([H:10024])([H:10025])[C:10008]([H:10026])([C:10009]([H:10027])([H:10028])[H:10029])[C:10010]([H:10030])([H:10031])[H:10032].[H:18][C:5]([H:19])([H:20])[C:4]([H:17])([C:6]([H:21])([H:22])[H:23])[C:3]([H:15])([H:16])[Al:11]([H:12])[C:7]([H:24])([H:25])[C:8]([H:26])([C:9]([H:27])([H:28])[H:29])[C:10]([H:30])([H:31])[H:32]
('12\tsigma\t11\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '10015\tsigma\t10003\t2; 10011\tsigma\t10012\t2')
σ_H-Al > π^*_C#N [H:10][Al:11](CC(C)C)CC(C)C.CC[C:20]#[N:21].CC(C)C[AlH]CC(C)C>>[H:10][C:20](=[N-:21])CC.CC(C)C[AlH]CC(C)C.CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21
σ_H-Al > σ^*_H-C > σ^*_Al-H [H:20][CH:21](C(C)C)[Al:22]([H:23])CC(C)C.[H:10][Al:11](CC(C)C)CC(C)C.CCC#N>>[H-:23].[H:20][H:10].CCC#N.CC(C)C[Al:22]=[CH:21]C(C)C.CC(C)C[Al+:11]CC(C)C 10,11=10,20;20,21=21,22;22,23=23
10494

---

[H:23]/[C:7](=[N:3]\[Al-:2]([C:8]([H:24])([H:25])[C:9]([H:26])([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:12]([H:33])([H:34])[C:13]([H:35])([C:14]([H:36])([H:37])[H:38])[C:15]([H:39])([H:40])[H:41])/[C:6]([H:21])([H:22])[C:4]([H:18])([H:19])[H:20].[H:1][O+:5]([H:16])[H:17]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('3\tsigma\t2\t2', '10\tsigma\t27\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].CC/C=[N:10]/[Al-:11](CC(C)C)CC(C)C>>[H:20]/[N:10]=C/CC.CC(C)C[Al:11]CC(C)C.[OH2:21] 10,11=10,20;20,21=21
σ_N-Al > σ^*_C-H [H:21][CH2:20]C(C)C[Al-:11](CC(C)C)/[N:10]=C/CC.[OH3+]>>[H-:21].CC/C=[N:10]/[CH2:20]C(C)C[Al:11]CC(C)C.[OH3+] 10,11=10,20;20,21=21
10496

---

[H:23]/[C:7](=[N:3]\[Al-:2]([C:8]([H:24])([H:25])[C:9]([H:26])([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:12]([H:33])([H:34])[C:13]([H:35])([C:14]([H:36])([H:37])[H:38])[C:15]([H:39])([H:40])[H:41])/[C:6]([H:21])([H:22])[C:4]([H:18])([H:19])[H:20].[H:1][O+:5]([H:16])[H:17]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('7\tpi\t3\t2', '1\tsigma\t5\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].CC/C=[N:10]/[Al-:11](CC(C)C)CC(C)C>>[H:20]/[N:10]=C/CC.CC(C)C[Al:11]CC(C)C.[OH2:21] 10,11=10,20;20,21=21
π_C=N > σ^*_H-O [H:20][OH2+:21].CC/[CH:10]=[N:11]/[Al-](CC(C)C)CC(C)C>>[H:20][CH:10](CC)[N+:11][Al-](CC(C)C)CC(C)C.[OH2:21] 10,11=10,20;20,21=21
10496

---

[H:23]/[C:7](=[N:3]\[Al-:2]([C:8]([H:24])([H:25])[C:9]([H:26])([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:12]([H:33])([H:34])[C:13]([H:35])([C:14]([H:36])([H:37])[H:38])[C:15]([H:39])([H:40])[H:41])/[C:6]([H:21])([H:22])[C:4]([H:18])([H:19])[H:20].[H:1][O+:5]([H:16])[H:17]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('2\tsp3\tNone\t1', '1\tsigma\t5\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].CC/C=[N:10]/[Al-:11](CC(C)C)CC(C)C>>[H:20]/[N:10]=C/CC.CC(C)C[Al:11]CC(C)C.[OH2:21] 10,11=10,20;20,21=21
n_Al > σ^*_H-O [H:20][OH2+:21].CC/C=N/[Al-:10](CC(C)C)CC(C)C>>[H:20][Al:10](CC(C)C)(CC(C)C)/N=C/CC.[OH2:21] 10=20;20,21=21
10496

---

[H:23]/[C:7](=[N:3]\[Al-:2]([C:8]([H:24])([H:25])[C:9]([H:26])([C:10]([H:27])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])[C:12]([H:33])([H:34])[C:13]([H:35])([C:14]([H:36])([H:37])[H:38])[C:15]([H:39])([H:40])[H:41])/[C:6]([H:21])([H:22])[C:4]([H:18])([H:19])[H:20].[H:10001][O+:10005]([H:10016])[H:10017].[H:1][O+:5]([H:16])[H:17]
('3\tsigma\t2\t2', '1\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '1\tsigma\t5\t2')
σ_N-Al > σ^*_H-O [H:20][OH2+:21].CC/C=[N:10]/[Al-:11](CC(C)C)CC(C)C.[OH3+]>>[H:20]/[N:10]=C/CC.CC(C)C[Al:11]CC(C)C.[OH3+].[OH2:21] 10,11=10,20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].CC/C=N/[Al-](CC(C)C)CC(C)C.[OH3+:10]>>[H:20][OH3+2:10].CC/C=N/[Al-](CC(C)C)CC(C)C.[OH2:21] 10=20;20,21=21
10498

---

[H:28][c:3]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:29])[H:30])[P:1]([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:33])[H:34])[H:35])[H:36])[H:37])[c:17]3[c:22]([c:21]([c:20]([c:19]([c:18]3[H:38])[H:39])[H:40])[H:41])[H:42])[H:31])[H:32].[H:23][C:2]([H:24])([H:25])[C:4]([H:26])([H:27])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_P > σ^*_C-Br C[CH2:20][Br:21].c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>C[CH2:20][P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.[Br-:21] 10=20;20,21=21
n_P > σ^*_Br-C C[CH2:21][Br:20].c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>C[CH2-:21].c1ccc(cc1)[P+:10](c2ccccc2)(c3ccccc3)[Br:20] 10=20;20,21=21
10499

---

[H:28][c:3]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:29])[H:30])[P:1]([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:33])[H:34])[H:35])[H:36])[H:37])[c:17]3[c:22]([c:21]([c:20]([c:19]([c:18]3[H:38])[H:39])[H:40])[H:41])[H:42])[H:31])[H:32].[H:23][C:2]([H:24])([H:25])[C:4]([H:26])([H:27])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '29\tsigma\t6\t2; 7\tsigma\t8\t2')
n_P > σ^*_C-Br C[CH2:20][Br:21].c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>C[CH2:20][P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.[Br-:21] 10=20;20,21=21
n_P > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)[P:10](c2ccccc2)c3ccccc3.CCBr>>[H:20][P+:10]([c-:23]1[cH]cc[c:21][cH:22]1)(c2ccccc2)c3ccccc3.CCBr 10=20;20,21=21,22;22,23=23
10499

---

[H:28][c:3]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:29])[H:30])[P:1]([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:33])[H:34])[H:35])[H:36])[H:37])[c:17]3[c:22]([c:21]([c:20]([c:19]([c:18]3[H:38])[H:39])[H:40])[H:41])[H:42])[H:31])[H:32].[H:23][C:2]([H:24])([H:25])[C:4]([H:26])([H:27])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t3\t2', '4\tsigma\t5\t2')
n_P > σ^*_C-Br C[CH2:20][Br:21].c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>C[CH2:20][P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.[Br-:21] 10=20;20,21=21
σ_C:C > σ^*_C-Br C[CH2:20][Br:21].[cH:11]1ccc(c[cH:10]1)P(c2ccccc2)c3ccccc3>>C[CH2:20][cH:10]1cc(cc[cH+:11]1)P(c2ccccc2)c3ccccc3.[Br-:21] 10,11=10,20;20,21=21
10499

---

[H:28][c:3]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:29])[H:30])[P:1]([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:33])[H:34])[H:35])[H:36])[H:37])[c:17]3[c:22]([c:21]([c:20]([c:19]([c:18]3[H:38])[H:39])[H:40])[H:41])[H:42])[H:31])[H:32].[H:23][C:2]([H:24])([H:25])[C:4]([H:26])([H:27])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10\tpi\t3\t2; 6\tpi\t7\t2', '4\tsigma\t5\t2')
n_P > σ^*_C-Br C[CH2:20][Br:21].c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>C[CH2:20][P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.[Br-:21] 10=20;20,21=21
π_C-C > π_C-C > σ^*_C-Br C[CH2:20][Br:21].[cH:11]1[cH:10]cc([cH:13][cH:12]1)P(c2ccccc2)c3ccccc3>>[cH:11]=[cH:12].[cH+:13]=c(c=[cH:10][CH2:20]C)P(c1ccccc1)c2ccccc2.[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
10499

---

[H:28][c:3]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:29])[H:30])[P:1]([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:33])[H:34])[H:35])[H:36])[H:37])[c:17]3[c:22]([c:21]([c:20]([c:19]([c:18]3[H:38])[H:39])[H:40])[H:41])[H:42])[H:31])[H:32].[H:23][C:2]([H:24])([H:25])[C:4]([H:26])([H:27])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsigma\t8\t2', '4\tsigma\t5\t2')
n_P > σ^*_C-Br C[CH2:20][Br:21].c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>C[CH2:20][P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.[Br-:21] 10=20;20,21=21
σ_P-C > σ^*_C-Br C[CH2:20][Br:21].c1cc[c:11](cc1)[P:10](c2ccccc2)c3ccccc3>>C[CH2:20][P:10](c1ccccc1)c2ccccc2.c1cc[c+:11]cc1.[Br-:21] 10,11=10,20;20,21=21
10499

---

[H:28][c:3]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:29])[H:30])[P:1]([c:11]2[c:16]([c:15]([c:14]([c:13]([c:12]2[H:33])[H:34])[H:35])[H:36])[H:37])[c:17]3[c:22]([c:21]([c:20]([c:19]([c:18]3[H:38])[H:39])[H:40])[H:41])[H:42])[H:31])[H:32].[H:10023][C:10002]([H:10024])([H:10025])[C:10004]([H:10026])([H:10027])[Br:10005].[H:23][C:2]([H:24])([H:25])[C:4]([H:26])([H:27])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_P > σ^*_C-Br CCBr.C[CH2:20][Br:21].c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>C[CH2:20][P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.CCBr.[Br-:21] 10=20;20,21=21
n_Br > σ^*_C-Br CC[Br:10].C[CH2:20][Br:21].c1ccc(cc1)P(c2ccccc2)c3ccccc3>>CC[Br+:10][CH2:20]C.c1ccc(cc1)P(c2ccccc2)c3ccccc3.[Br-:21] 10=20;20,21=21
10501

---

[H:33][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:32])[H:31])[P+:1]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:36])[H:37])[H:38])[H:39])[H:40])([c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[H:41])[H:42])[H:43])[H:44])[H:45])[C:2]([H:3])([H:27])[C:5]([H:28])([H:29])[H:30])[H:35])[H:34].[H:53][C-:4]([H:54])[C:26]([H:51])([H:52])[C:25]([H:49])([H:50])[C:24]([H:46])([H:47])[H:48]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tsp3\tNone\t2', '35\tsigma\t11\t2; 6\tsigma\t7\t2')
n_C > σ^*_H-C > p_P [H:20][CH:21](C)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.C[CH:21]=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3 10=20;20,21=21,22
n_C > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1[P+](CC)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.CC[P+]([c:22]1[cH-:23]ccc[c:21]1)(c2ccccc2)c3ccccc3 10=20;20,21=21,22;22,23=23
10502

---

[H:33][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:32])[H:31])[P+:1]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:36])[H:37])[H:38])[H:39])[H:40])([c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[H:41])[H:42])[H:43])[H:44])[H:45])[C:2]([H:3])([H:27])[C:5]([H:28])([H:29])[H:30])[H:35])[H:34].[H:53][C-:4]([H:54])[C:26]([H:51])([H:52])[C:25]([H:49])([H:50])[C:24]([H:46])([H:47])[H:48]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tsp3\tNone\t2', '6\tpi\t11\t2; 10\tpi\t9\t2')
n_C > σ^*_H-C > p_P [H:20][CH:21](C)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.C[CH:21]=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3 10=20;20,21=21,22
n_C > π^*_C-C > π^*_C-C CCC[CH2-:10].CC[P+]([c:20]1[cH:21][cH:22][cH:23]cc1)(c2ccccc2)c3ccccc3>>[cH-:23]=cc=[c:20]([CH2:10]CCC)[P+](CC)(c1ccccc1)c2ccccc2.[cH:22]=[cH:21] 10=20;20,21=21,22;22,23=23
10502

---

[H:33][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:32])[H:31])[P+:1]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:36])[H:37])[H:38])[H:39])[H:40])([c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[H:41])[H:42])[H:43])[H:44])[H:45])[C:2]([H:3])([H:27])[C:5]([H:28])([H:29])[H:30])[H:35])[H:34].[H:53][C-:4]([H:54])[C:26]([H:51])([H:52])[C:25]([H:49])([H:50])[C:24]([H:46])([H:47])[H:48]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('26\tsigma\t25\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_C > σ^*_H-C > p_P [H:20][CH:21](C)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.C[CH:21]=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_P [H:20][CH:21](C)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.C[CH2:11][CH2:10][CH2-]>>[H:20][CH2:10][CH2-].C[CH2+:11].C[CH:21]=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3 10,11=10,20;20,21=21,22
10502

---

[H:33][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:32])[H:31])[P+:1]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:36])[H:37])[H:38])[H:39])[H:40])([c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[H:41])[H:42])[H:43])[H:44])[H:45])[C:2]([H:3])([H:27])[C:5]([H:28])([H:29])[H:30])[H:35])[H:34].[H:53][C-:4]([H:54])[C:26]([H:51])([H:52])[C:25]([H:49])([H:50])[C:24]([H:46])([H:47])[H:48]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tsigma\t26\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_C > σ^*_H-C > p_P [H:20][CH:21](C)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.C[CH:21]=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_P [H:20][CH:21](C)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CC[CH2:11][CH2-:10]>>[H:20][CH2-:10].CC[CH2+:11].C[CH:21]=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3 10,11=10,20;20,21=21,22
10502

---

[H:31][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:32])[H:33])[P:1]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:36])[H:37])[H:38])[H:39])[H:40])[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[H:41])[H:42])[H:43])[H:44])[H:45])[H:34])[H:35].[H:24][C:2]([H:25])([H:26])[C:4]([H:27])([C:3]([H:28])([H:29])[H:30])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tpi\t7\t2; 6\tpi\t11\t2')
n_P > σ^*_C-Br C[CH:20](C)[Br:21].c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>C[CH:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.[Br-:21] 10=20;20,21=21
n_P > π^*_C-C > π^*_C-C CC(C)Br.[cH:22]1[cH:23]cc([cH:20][cH:21]1)[P:10](c2ccccc2)c3ccccc3>>[cH-:23]=cc1[cH:20][P+:10]1(c2ccccc2)c3ccccc3.[cH:22]=[cH:21].CC(C)Br 10=20;20,21=21,22;22,23=23
10505

---

[H:31][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:32])[H:33])[P:1]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:36])[H:37])[H:38])[H:39])[H:40])[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[H:41])[H:42])[H:43])[H:44])[H:45])[H:34])[H:35].[H:24][C:2]([H:25])([H:26])[C:4]([H:27])([C:3]([H:28])([H:29])[H:30])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t33\t2')
n_P > σ^*_C-Br C[CH:20](C)[Br:21].c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>C[CH:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.[Br-:21] 10=20;20,21=21
n_P > σ^*_C-H [H:21][c:20]1ccccc1[P:10](c2ccccc2)c3ccccc3.CC(C)Br>>[H-:21].CC(C)Br.c1ccc(cc1)[P+:10]2(c3[c:20]2cccc3)c4ccccc4 10=20;20,21=21
10505

---

[H:31][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:32])[H:33])[P:1]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:36])[H:37])[H:38])[H:39])[H:40])[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[H:41])[H:42])[H:43])[H:44])[H:45])[H:34])[H:35].[H:24][C:2]([H:25])([H:26])[C:4]([H:27])([C:3]([H:28])([H:29])[H:30])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '35\tsigma\t11\t2; 10\tpi\t9\t2')
n_P > σ^*_C-Br C[CH:20](C)[Br:21].c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>C[CH:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.[Br-:21] 10=20;20,21=21
n_P > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[c:23]([cH:22]1)[P:10](c2ccccc2)c3ccccc3.CC(C)Br>>[H:20][P+:10]([c-:23]=cc=c[c:21]=[cH:22])(c1ccccc1)c2ccccc2.CC(C)Br 10=20;20,21=21,22;22,23=23
10505

---

[H:31][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:32])[H:33])[P:1]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:36])[H:37])[H:38])[H:39])[H:40])[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[H:41])[H:42])[H:43])[H:44])[H:45])[H:34])[H:35].[H:24][C:2]([H:25])([H:26])[C:4]([H:27])([C:3]([H:28])([H:29])[H:30])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t7\t2', '4\tsigma\t5\t2')
n_P > σ^*_C-Br C[CH:20](C)[Br:21].c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>C[CH:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.[Br-:21] 10=20;20,21=21
σ_C:C > σ^*_C-Br C[CH:20](C)[Br:21].[cH:10]1ccc(c[cH:11]1)P(c2ccccc2)c3ccccc3>>C[CH:20](C)[cH:10]1ccc(c[cH+:11]1)P(c2ccccc2)c3ccccc3.[Br-:21] 10,11=10,20;20,21=21
10505

---

[H:31][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:32])[H:33])[P:1]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:36])[H:37])[H:38])[H:39])[H:40])[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[H:41])[H:42])[H:43])[H:44])[H:45])[H:34])[H:35].[H:24][C:2]([H:25])([H:26])[C:4]([H:27])([C:3]([H:28])([H:29])[H:30])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('8\tpi\t7\t2; 6\tsigma\t31\t2', '4\tsigma\t5\t2')
n_P > σ^*_C-Br C[CH:20](C)[Br:21].c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>C[CH:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.[Br-:21] 10=20;20,21=21
σ_C-H > π_C-C > σ^*_C-Br [H:13][c:12]1ccc([cH:10][cH:11]1)P(c2ccccc2)c3ccccc3.C[CH:20](C)[Br:21]>>[H+:13].[cH:11]=[c:12]c=cc(=[cH:10][CH:20](C)C)P(c1ccccc1)c2ccccc2.[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
10505

---

[H:31][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:32])[H:33])[P:1]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:36])[H:37])[H:38])[H:39])[H:40])[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[H:41])[H:42])[H:43])[H:44])[H:45])[H:34])[H:35].[H:24][C:2]([H:25])([H:26])[C:4]([H:27])([C:3]([H:28])([H:29])[H:30])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('17\tpi\t12\t2; 1\tsigma\t9\t2', '4\tsigma\t5\t2')
n_P > σ^*_C-Br C[CH:20](C)[Br:21].c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>C[CH:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.[Br-:21] 10=20;20,21=21
σ_P-C > π_C-C > σ^*_C-Br C[CH:20](C)[Br:21].c1cc[c:13](cc1)[P:12]([c:11]2[cH:10]cccc2)c3ccccc3>>C[CH:20](C)[cH:10]=cc=cc=[c:11]=[P:12]c1ccccc1.c1cc[c+:13]cc1.[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
10505

---

[H:31][c:6]1[c:11]([c:10]([c:9]([c:8]([c:7]1[H:32])[H:33])[P:1]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:36])[H:37])[H:38])[H:39])[H:40])[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[H:41])[H:42])[H:43])[H:44])[H:45])[H:34])[H:35].[H:10024][C:10002]([H:10025])([H:10026])[C:10004]([H:10027])([C:10003]([H:10028])([H:10029])[H:10030])[Br:10005].[H:24][C:2]([H:25])([H:26])[C:4]([H:27])([C:3]([H:28])([H:29])[H:30])[Br:5]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('10005\tsigma\t10004\t2', '4\tsigma\t5\t2')
n_P > σ^*_C-Br CC(C)Br.C[CH:20](C)[Br:21].c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>C[CH:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.CC(C)Br.[Br-:21] 10=20;20,21=21
σ_Br-C > σ^*_C-Br C[CH:11](C)[Br:10].C[CH:20](C)[Br:21].c1ccc(cc1)P(c2ccccc2)c3ccccc3>>C[CH+:11]C.C[CH:20](C)[Br:10].c1ccc(cc1)P(c2ccccc2)c3ccccc3.[Br-:21] 10,11=10,20;20,21=21
10507

---

[H:36][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:35])[H:34])[P+:1]([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:39])[H:40])[H:41])[H:42])[H:43])([c:19]3[c:24]([c:23]([c:22]([c:21]([c:20]3[H:44])[H:45])[H:46])[H:47])[H:48])[C:2]([H:3])([C:5]([H:28])([H:29])[H:30])[C:6]([H:31])([H:32])[H:33])[H:38])[H:37].[H:56][C-:4]([H:57])[C:27]([H:54])([H:55])[C:26]([H:52])([H:53])[C:25]([H:49])([H:50])[H:51]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tsp3\tNone\t2', '10\tsigma\t36\t2')
n_C > σ^*_H-C > p_P [H:20][C:21](C)(C)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.C[C:21](=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3)C 10=20;20,21=21,22
n_C > σ^*_C-H [H:21][c:20]1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)C(C)C.CCC[CH2-:10]>>[H-:21].CCC[CH2:10][c:20]1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)C(C)C 10=20;20,21=21
10508

---

[H:36][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:35])[H:34])[P+:1]([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:39])[H:40])[H:41])[H:42])[H:43])([c:19]3[c:24]([c:23]([c:22]([c:21]([c:20]3[H:44])[H:45])[H:46])[H:47])[H:48])[C:2]([H:3])([C:5]([H:28])([H:29])[H:30])[C:6]([H:31])([H:32])[H:33])[H:38])[H:37].[H:56][C-:4]([H:57])[C:27]([H:54])([H:55])[C:26]([H:52])([H:53])[C:25]([H:49])([H:50])[H:51]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tsp3\tNone\t2', '34\tsigma\t8\t2')
n_C > σ^*_H-C > p_P [H:20][C:21](C)(C)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.C[C:21](=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3)C 10=20;20,21=21,22
n_C > σ^*_H-C [H:20][c:21]1ccccc1[P+](c2ccccc2)(c3ccccc3)C(C)C.CCC[CH2-:10]>>[H:20][CH2:10]CCC.CC(C)[P+](c1ccccc1)(c2ccccc2)c3cccc[c-:21]3 10=20;20,21=21
10508

---

[H:36][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:35])[H:34])[P+:1]([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:39])[H:40])[H:41])[H:42])[H:43])([c:19]3[c:24]([c:23]([c:22]([c:21]([c:20]3[H:44])[H:45])[H:46])[H:47])[H:48])[C:2]([H:3])([C:5]([H:28])([H:29])[H:30])[C:6]([H:31])([H:32])[H:33])[H:38])[H:37].[H:56][C-:4]([H:57])[C:27]([H:54])([H:55])[C:26]([H:52])([H:53])[C:25]([H:49])([H:50])[H:51]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tpi\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_C > σ^*_H-C > p_P [H:20][C:21](C)(C)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.C[C:21](=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3)C 10=20;20,21=21,22
π_C-C > σ^*_H-C > p_P [H:20][C:21](C)(C)[P+:22](c1c[cH:11][cH:10]cc1)(c2ccccc2)c3ccccc3.CCC[CH2-]>>[H:20][cH:10]=cc=c(c=[cH+:11])[P:22](=[C:21](C)C)(c1ccccc1)c2ccccc2.CCC[CH2-] 10,11=10,20;20,21=21,22
10508

---

[H:36][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:35])[H:34])[P+:1]([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:39])[H:40])[H:41])[H:42])[H:43])([c:19]3[c:24]([c:23]([c:22]([c:21]([c:20]3[H:44])[H:45])[H:46])[H:47])[H:48])[C:2]([H:3])([C:5]([H:28])([H:29])[H:30])[C:6]([H:31])([H:32])[H:33])[H:38])[H:37].[H:10056][C-:10004]([H:10057])[C:10027]([H:10054])([H:10055])[C:10026]([H:10052])([H:10053])[C:10025]([H:10049])([H:10050])[H:10051].[H:56][C-:4]([H:57])[C:27]([H:54])([H:55])[C:26]([H:52])([H:53])[C:25]([H:49])([H:50])[H:51]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tsp3\tNone\t2', '10004\tsigma\t10056\t2')
n_C > σ^*_H-C > p_P [H:20][C:21](C)(C)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-].CCC[CH2-:10]>>[H:20][CH2:10]CCC.CCC[CH2-].C[C:21](=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3)C 10=20;20,21=21,22
n_C > σ^*_C-H [H:21][CH-:20]CCC.CCC[CH2-:10].CC(C)[P+](c1ccccc1)(c2ccccc2)c3ccccc3>>[H-:21].CCC[CH2:10][CH-:20]CCC.CC(C)[P+](c1ccccc1)(c2ccccc2)c3ccccc3 10=20;20,21=21
10509

---

[H:10036][c:10010]1[c:10011]([c:10012]([c:10007]([c:10008]([c:10009]1[H:10035])[H:10034])[P+:10001]([c:10013]2[c:10018]([c:10017]([c:10016]([c:10015]([c:10014]2[H:10039])[H:10040])[H:10041])[H:10042])[H:10043])([c:10019]3[c:10024]([c:10023]([c:10022]([c:10021]([c:10020]3[H:10044])[H:10045])[H:10046])[H:10047])[H:10048])[C:10002]([H:10003])([C:10005]([H:10028])([H:10029])[H:10030])[C:10006]([H:10031])([H:10032])[H:10033])[H:10038])[H:10037].[H:36][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:35])[H:34])[P+:1]([c:13]2[c:18]([c:17]([c:16]([c:15]([c:14]2[H:39])[H:40])[H:41])[H:42])[H:43])([c:19]3[c:24]([c:23]([c:22]([c:21]([c:20]3[H:44])[H:45])[H:46])[H:47])[H:48])[C:2]([H:3])([C:5]([H:28])([H:29])[H:30])[C:6]([H:31])([H:32])[H:33])[H:38])[H:37].[H:56][C-:4]([H:57])[C:27]([H:54])([H:55])[C:26]([H:52])([H:53])[C:25]([H:49])([H:50])[H:51]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10002\tsigma\t10003\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_C > σ^*_H-C > p_P [H:20][C:21](C)(C)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10].CC(C)[P+](c1ccccc1)(c2ccccc2)c3ccccc3>>[H:20][CH2:10]CCC.CC(C)[P+](c1ccccc1)(c2ccccc2)c3ccccc3.C[C:21](=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3)C 10=20;20,21=21,22
σ_C-H > σ^*_H-C > p_P [H:11][C:10](C)(C)[P+](c1ccccc1)(c2ccccc2)c3ccccc3.[H:20][C:21](C)(C)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-]>>[H+:11].[H:20][C:10](C)(C)[P+](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-].C[C:21](=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3)C 10,11=10,20;20,21=21,22
10510

---

[H:21][C:2]([H:22])([H:23])[C:3]([H:24])([H:25])[O:6][S:1](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12].[H:26][C:13]([H:27])([H:28])[C:4]([H:29])([H:30])[O:5][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20]
('1\tp\tNone\t0', '4\tsigma\t5\t2') ('1\tp\tNone\t0', '2\tsigma\t21\t2')
p_S > σ^*_C-O CCO[S:10](=O)(=O)C(F)(F)F.C[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>CCO[S+:10](=O)(=O)([CH2:20]C)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
p_S > σ^*_C-H [H:21][CH2:20]CO[S:10](=O)(=O)C(F)(F)F.CCOS(=O)(=O)C(F)(F)F>>[H-:21].CCOS(=O)(=O)C(F)(F)F.C1[CH2:20][S+:10](=O)(=O)(O1)C(F)(F)F 10=20;20,21=21
10511

---

[H:21][C:2]([H:22])([H:23])[C:3]([H:24])([H:25])[O:6][S:1](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12].[H:26][C:13]([H:27])([H:28])[C:4]([H:29])([H:30])[O:5][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20]
('1\tp\tNone\t0', '4\tsigma\t5\t2') ('1\tp\tNone\t0', '26\tsigma\t13\t2; 4\tsigma\t5\t2')
p_S > σ^*_C-O CCO[S:10](=O)(=O)C(F)(F)F.C[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>CCO[S+:10](=O)(=O)([CH2:20]C)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
p_S > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23]S(=O)(=O)C(F)(F)F.CCO[S:10](=O)(=O)C(F)(F)F>>[H:20][S+:10](=O)(=O)(C(F)(F)F)OCC.[CH2:21]=[CH2:22].C(F)(F)(F)S(=O)(=O)[O-:23] 10=20;20,21=21,22;22,23=23
10511

---

[H:21][C:2]([H:22])([H:23])[C:3]([H:24])([H:25])[O:6][S:1](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12].[H:26][C:13]([H:27])([H:28])[C:4]([H:29])([H:30])[O:5][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20]
('1\tp\tNone\t0', '4\tsigma\t5\t2') ('14\tpi\t15\t2', '4\tsigma\t5\t2')
p_S > σ^*_C-O CCO[S:10](=O)(=O)C(F)(F)F.C[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>CCO[S+:10](=O)(=O)([CH2:20]C)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
π_S=O > σ^*_C-O CCOS(=O)(=O)C(F)(F)F.C[CH2:20][O:21][S:10](=[O:11])(=O)C(F)(F)F>>CCOS(=O)(=O)C(F)(F)F.C[CH2:20][S:10](=O)(C(F)(F)F)([O-:21])[O+:11] 10,11=10,20;20,21=21
10511

---

[H:10026][C:10013]([H:10027])([H:10028])[C:10004]([H:10029])([H:10030])[O:10005][S:10014](=[O:10015])(=[O:10016])[C:10017]([F:10018])([F:10019])[F:10020].[H:21][C:2]([H:22])([H:23])[C:3]([H:24])([H:25])[O:6][S:1](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12].[H:26][C:13]([H:27])([H:28])[C:4]([H:29])([H:30])[O:5][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20]
('1\tp\tNone\t0', '4\tsigma\t5\t2') ('10004\tsigma\t10013\t2', '4\tsigma\t5\t2')
p_S > σ^*_C-O CCOS(=O)(=O)C(F)(F)F.CCO[S:10](=O)(=O)C(F)(F)F.C[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>CCOS(=O)(=O)C(F)(F)F.CCO[S+:10](=O)(=O)([CH2:20]C)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][CH2:10]OS(=O)(=O)C(F)(F)F.CCOS(=O)(=O)C(F)(F)F.C[CH2:20][O:21]S(=O)(=O)C(F)(F)F>>[CH3+:11].C[CH2:20][CH2:10]OS(=O)(=O)C(F)(F)F.CCOS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
10513

---

[H:35][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:36])[H:37])[P:1]([c:18]2[c:23]([c:22]([c:21]([c:20]([c:19]2[H:40])[H:41])[H:42])[H:43])[H:44])[c:24]3[c:29]([c:28]([c:27]([c:26]([c:25]3[H:45])[H:46])[H:47])[H:48])[H:49])[H:38])[H:39].[H:30][C:2]([H:31])([H:32])[C:4]([H:33])([H:34])[O:5][S:3](=[O:6])(=[O:7])[C:8]([F:9])([F:10])[F:11]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '38\tsigma\t16\t2; 15\tsigma\t14\t2')
n_P > σ^*_C-O C[CH2:20][O:21]S(=O)(=O)C(F)(F)F.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>C[CH2:20][P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_P > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[cH:23][c:22]1[P:10](c2ccccc2)c3ccccc3.CCOS(=O)(=O)C(F)(F)F>>[H:20][P+:10]([c:22]1[cH-:23]ccc[c:21]1)(c2ccccc2)c3ccccc3.CCOS(=O)(=O)C(F)(F)F 10=20;20,21=21,22;22,23=23
10514

---

[H:35][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:36])[H:37])[P:1]([c:18]2[c:23]([c:22]([c:21]([c:20]([c:19]2[H:40])[H:41])[H:42])[H:43])[H:44])[c:24]3[c:29]([c:28]([c:27]([c:26]([c:25]3[H:45])[H:46])[H:47])[H:48])[H:49])[H:38])[H:39].[H:30][C:2]([H:31])([H:32])[C:4]([H:33])([H:34])[O:5][S:3](=[O:6])(=[O:7])[C:8]([F:9])([F:10])[F:11]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '12\tpi\t17\t2; 16\tpi\t15\t2')
n_P > σ^*_C-O C[CH2:20][O:21]S(=O)(=O)C(F)(F)F.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>C[CH2:20][P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_P > π^*_C-C > π^*_C-C CCOS(=O)(=O)C(F)(F)F.[cH:20]1[cH:21][cH:22][c:23](cc1)[P:10](c2ccccc2)c3ccccc3>>[cH:21]=[cH:22].CCOS(=O)(=O)C(F)(F)F.c1ccc(cc1)[P+:10]2([cH:20]cc[c-:23]2)c3ccccc3 10=20;20,21=21,22;22,23=23
10514

---

[H:35][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:36])[H:37])[P:1]([c:18]2[c:23]([c:22]([c:21]([c:20]([c:19]2[H:40])[H:41])[H:42])[H:43])[H:44])[c:24]3[c:29]([c:28]([c:27]([c:26]([c:25]3[H:45])[H:46])[H:47])[H:48])[H:49])[H:38])[H:39].[H:30][C:2]([H:31])([H:32])[C:4]([H:33])([H:34])[O:5][S:3](=[O:6])(=[O:7])[C:8]([F:9])([F:10])[F:11]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '17\tsigma\t16\t2')
n_P > σ^*_C-O C[CH2:20][O:21]S(=O)(=O)C(F)(F)F.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>C[CH2:20][P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.C(F)(F)(F)S(=O)(=O)[O-:21] 10=20;20,21=21
n_P > σ^*_C:C CCOS(=O)(=O)C(F)(F)F.c1[cH:20][cH:21]c(cc1)[P:10](c2ccccc2)c3ccccc3>>CCOS(=O)(=O)C(F)(F)F.[cH-:21]1[cH:20]2cccc1[P+:10]2(c3ccccc3)c4ccccc4 10=20;20,21=21
10514

---

[H:33][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:32])[H:31])[P+:1]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:36])[H:37])[H:38])[H:39])[H:40])([c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[H:41])[H:42])[H:43])[H:44])[H:45])[C:2]([H:3])([H:27])[C:5]([H:28])([H:29])[H:30])[H:35])[H:34].[H:53][C-:4]([H:54])[C:26]([H:51])([H:52])[C:25]([H:49])([H:50])[C:24]([H:46])([H:47])[H:48]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tsp3\tNone\t2', '6\tsigma\t1\t2')
n_C > σ^*_H-C > p_P [H:20][CH:21](C)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.C[CH:21]=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3 10=20;20,21=21,22
n_C > σ^*_C-P CCC[CH2-:10].CC[P+:21]([c:20]1ccccc1)(c2ccccc2)c3ccccc3>>CCC[CH2:10][c:20]1ccccc1.CC[P:21](c1ccccc1)c2ccccc2 10=20;20,21=21
10517

---

[H:33][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:32])[H:31])[P+:1]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:36])[H:37])[H:38])[H:39])[H:40])([c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[H:41])[H:42])[H:43])[H:44])[H:45])[C:2]([H:3])([H:27])[C:5]([H:28])([H:29])[H:30])[H:35])[H:34].[H:53][C-:4]([H:54])[C:26]([H:51])([H:52])[C:25]([H:49])([H:50])[C:24]([H:46])([H:47])[H:48]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tsp3\tNone\t2', '31\tsigma\t7\t2; 6\tpi\t11\t2')
n_C > σ^*_H-C > p_P [H:20][CH:21](C)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.C[CH:21]=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3 10=20;20,21=21,22
n_C > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[cH:23][c:22]1[P+](CC)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.[cH-:23]=cc=c[c:21]=[c:22][P+](CC)(c1ccccc1)c2ccccc2 10=20;20,21=21,22;22,23=23
10517

---

[H:33][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:32])[H:31])[P+:1]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:36])[H:37])[H:38])[H:39])[H:40])([c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[H:41])[H:42])[H:43])[H:44])[H:45])[C:2]([H:3])([H:27])[C:5]([H:28])([H:29])[H:30])[H:35])[H:34].[H:53][C-:4]([H:54])[C:26]([H:51])([H:52])[C:25]([H:49])([H:50])[C:24]([H:46])([H:47])[H:48]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_C > σ^*_H-C > p_P [H:20][CH:21](C)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.C[CH:21]=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3 10=20;20,21=21,22
n_C > σ^*_C:C CCC[CH2-:10].CC[P+]([c:20]1cccc[cH:21]1)(c2ccccc2)c3ccccc3>>CCC[CH2:10][c:20]1([cH-:21]cccc1)[P+](CC)(c2ccccc2)c3ccccc3 10=20;20,21=21
10517

---

[H:33][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:32])[H:31])[P+:1]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:36])[H:37])[H:38])[H:39])[H:40])([c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[H:41])[H:42])[H:43])[H:44])[H:45])[C:2]([H:3])([H:27])[C:5]([H:28])([H:29])[H:30])[H:35])[H:34].[H:53][C-:4]([H:54])[C:26]([H:51])([H:52])[C:25]([H:49])([H:50])[C:24]([H:46])([H:47])[H:48]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tsp3\tNone\t2', '8\tsigma\t32\t2')
n_C > σ^*_H-C > p_P [H:20][CH:21](C)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.C[CH:21]=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3 10=20;20,21=21,22
n_C > σ^*_C-H [H:21][c:20]1cccc(c1)[P+](CC)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H-:21].CCC[CH2:10][c:20]1cccc(c1)[P+](CC)(c2ccccc2)c3ccccc3 10=20;20,21=21
10517

---

[H:33][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:32])[H:31])[P+:1]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:36])[H:37])[H:38])[H:39])[H:40])([c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[H:41])[H:42])[H:43])[H:44])[H:45])[C:2]([H:3])([H:27])[C:5]([H:28])([H:29])[H:30])[H:35])[H:34].[H:53][C-:4]([H:54])[C:26]([H:51])([H:52])[C:25]([H:49])([H:50])[C:24]([H:46])([H:47])[H:48]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tsp3\tNone\t2', '34\tsigma\t10\t2; 9\tsigma\t8\t2')
n_C > σ^*_H-C > p_P [H:20][CH:21](C)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.C[CH:21]=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3 10=20;20,21=21,22
n_C > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)[P+](CC)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.CC[P+](c1c[cH-:23][cH:22][c:21]c1)(c2ccccc2)c3ccccc3 10=20;20,21=21,22;22,23=23
10517

---

[H:33][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:32])[H:31])[P+:1]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:36])[H:37])[H:38])[H:39])[H:40])([c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[H:41])[H:42])[H:43])[H:44])[H:45])[C:2]([H:3])([H:27])[C:5]([H:28])([H:29])[H:30])[H:35])[H:34].[H:53][C-:4]([H:54])[C:26]([H:51])([H:52])[C:25]([H:49])([H:50])[C:24]([H:46])([H:47])[H:48]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tsp3\tNone\t2', '35\tsigma\t11\t2; 10\tpi\t9\t2')
n_C > σ^*_H-C > p_P [H:20][CH:21](C)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.C[CH:21]=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3 10=20;20,21=21,22
n_C > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1[P+](CC)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.[cH-:23]=cc=c([c:21]=[cH:22])[P+](CC)(c1ccccc1)c2ccccc2 10=20;20,21=21,22;22,23=23
10517

---

[H:33][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:32])[H:31])[P+:1]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:36])[H:37])[H:38])[H:39])[H:40])([c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[H:41])[H:42])[H:43])[H:44])[H:45])[C:2]([H:3])([H:27])[C:5]([H:28])([H:29])[H:30])[H:35])[H:34].[H:53][C-:4]([H:54])[C:26]([H:51])([H:52])[C:25]([H:49])([H:50])[C:24]([H:46])([H:47])[H:48]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tsp3\tNone\t2', '24\tsigma\t25\t2')
n_C > σ^*_H-C > p_P [H:20][CH:21](C)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.C[CH:21]=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3 10=20;20,21=21,22
n_C > σ^*_C-C [CH3:20][CH2:21]C[CH2-:10].CC[P+](c1ccccc1)(c2ccccc2)c3ccccc3>>[CH3:20][CH2:10]C[CH2-:21].CC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 10=20;20,21=21
10517

---

[H:33][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:32])[H:31])[P+:1]([c:12]2[c:17]([c:16]([c:15]([c:14]([c:13]2[H:36])[H:37])[H:38])[H:39])[H:40])([c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[H:41])[H:42])[H:43])[H:44])[H:45])[C:2]([H:3])([H:27])[C:5]([H:28])([H:29])[H:30])[H:35])[H:34].[H:53][C-:4]([H:54])[C:26]([H:51])([H:52])[C:25]([H:49])([H:50])[C:24]([H:46])([H:47])[H:48]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('6\tpi\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_C > σ^*_H-C > p_P [H:20][CH:21](C)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.C[CH:21]=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3 10=20;20,21=21,22
π_C-C > σ^*_H-C > p_P [H:20][CH:21](C)[P+:22]([c:10]1[cH:11]cccc1)(c2ccccc2)c3ccccc3.CCC[CH2-]>>[H:20][c:10](=cc=cc=[cH+:11])[P:22](=[CH:21]C)(c1ccccc1)c2ccccc2.CCC[CH2-] 10,11=10,20;20,21=21,22
10517

---

[H:41][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:40])[H:39])[S:1](=[O:10])(=[O:11])[O:9][C@:6]([H:7])([C:8]([H:36])([H:37])[H:38])[C:3]([H:34])([H:35])[C:2]([H:31])([H:32])[H:33])[H:43])[H:42].[H:54][c:28]1[c:29]([c:30]([c:25]([c:26]([c:27]1[H:53])[H:52])[S:22](=[O:23])(=[O:24])[O:5][C@:4]([H:20])([C:21]([H:49])([H:50])[H:51])[C:19]([H:47])([H:48])[C:18]([H:44])([H:45])[H:46])[H:56])[H:55]
('1\tp\tNone\t0', '4\tsigma\t5\t2') ('1\tp\tNone\t0', '5\tsigma\t4\t2')
p_S > σ^*_C-O CC[C@@H](C)O[S:10](=O)(=O)c1ccccc1.CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1>>CC[C@@H](C)O[S+:10](=O)(=O)(c1ccccc1)[C@@H:20](C)CC.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
p_S > σ^*_O-C CC[C@@H](C)O[S:10](=O)(=O)c1ccccc1.CC[C@@H:21](C)[O:20]S(=O)(=O)c1ccccc1>>CC[C@H-:21]C.CC[C@@H](C)O[S+:10](=O)(=O)(c1ccccc1)[O:20]S(=O)(=O)c2ccccc2 10=20;20,21=21
10520

---

[H:41][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:40])[H:39])[S:1](=[O:10])(=[O:11])[O:9][C@:6]([H:7])([C:8]([H:36])([H:37])[H:38])[C:3]([H:34])([H:35])[C:2]([H:31])([H:32])[H:33])[H:43])[H:42].[H:54][c:28]1[c:29]([c:30]([c:25]([c:26]([c:27]1[H:53])[H:52])[S:22](=[O:23])(=[O:24])[O:5][C@:4]([H:20])([C:21]([H:49])([H:50])[H:51])[C:19]([H:47])([H:48])[C:18]([H:44])([H:45])[H:46])[H:56])[H:55]
('1\tp\tNone\t0', '4\tsigma\t5\t2') ('1\tp\tNone\t0', '56\tsigma\t30\t2; 25\tsigma\t22\t2')
p_S > σ^*_C-O CC[C@@H](C)O[S:10](=O)(=O)c1ccccc1.CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1>>CC[C@@H](C)O[S+:10](=O)(=O)(c1ccccc1)[C@@H:20](C)CC.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
p_S > σ^*_H-C > σ^*_C-S [H:20][c:21]1cccc[c:22]1[S:23](=O)(=O)O[C@H](C)CC.CC[C@@H](C)O[S:10](=O)(=O)c1ccccc1>>[H:20][S+:10](=O)(=O)(c1ccccc1)O[C@H](C)CC.CC[C@@H](C)O[S-:23](=O)=O.c1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
10520

---

[H:41][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:40])[H:39])[S:1](=[O:10])(=[O:11])[O:9][C@:6]([H:7])([C:8]([H:36])([H:37])[H:38])[C:3]([H:34])([H:35])[C:2]([H:31])([H:32])[H:33])[H:43])[H:42].[H:54][c:28]1[c:29]([c:30]([c:25]([c:26]([c:27]1[H:53])[H:52])[S:22](=[O:23])(=[O:24])[O:5][C@:4]([H:20])([C:21]([H:49])([H:50])[H:51])[C:19]([H:47])([H:48])[C:18]([H:44])([H:45])[H:46])[H:56])[H:55]
('1\tp\tNone\t0', '4\tsigma\t5\t2') ('1\tp\tNone\t0', '40\tsigma\t14\t2')
p_S > σ^*_C-O CC[C@@H](C)O[S:10](=O)(=O)c1ccccc1.CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1>>CC[C@@H](C)O[S+:10](=O)(=O)(c1ccccc1)[C@@H:20](C)CC.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
p_S > σ^*_H-C [H:20][c:21]1cccc(c1)[S:10](=O)(=O)O[C@H](C)CC.CC[C@@H](C)OS(=O)(=O)c1ccccc1>>[H:20][S+:10](=O)(=O)(c1ccc[c-:21]c1)O[C@H](C)CC.CC[C@@H](C)OS(=O)(=O)c1ccccc1 10=20;20,21=21
10520

---

[H:41][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:40])[H:39])[S:1](=[O:10])(=[O:11])[O:9][C@:6]([H:7])([C:8]([H:36])([H:37])[H:38])[C:3]([H:34])([H:35])[C:2]([H:31])([H:32])[H:33])[H:43])[H:42].[H:54][c:28]1[c:29]([c:30]([c:25]([c:26]([c:27]1[H:53])[H:52])[S:22](=[O:23])(=[O:24])[O:5][C@:4]([H:20])([C:21]([H:49])([H:50])[H:51])[C:19]([H:47])([H:48])[C:18]([H:44])([H:45])[H:46])[H:56])[H:55]
('1\tp\tNone\t0', '4\tsigma\t5\t2') ('1\tp\tNone\t0', '44\tsigma\t18\t2')
p_S > σ^*_C-O CC[C@@H](C)O[S:10](=O)(=O)c1ccccc1.CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1>>CC[C@@H](C)O[S+:10](=O)(=O)(c1ccccc1)[C@@H:20](C)CC.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
p_S > σ^*_H-C [H:20][CH2:21]C[C@@H](C)OS(=O)(=O)c1ccccc1.CC[C@@H](C)O[S:10](=O)(=O)c1ccccc1>>[H:20][S+:10](=O)(=O)(c1ccccc1)O[C@H](C)CC.C[C@H](C[CH2-:21])OS(=O)(=O)c1ccccc1 10=20;20,21=21
10520

---

[H:41][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:40])[H:39])[S:1](=[O:10])(=[O:11])[O:9][C@:6]([H:7])([C:8]([H:36])([H:37])[H:38])[C:3]([H:34])([H:35])[C:2]([H:31])([H:32])[H:33])[H:43])[H:42].[H:54][c:28]1[c:29]([c:30]([c:25]([c:26]([c:27]1[H:53])[H:52])[S:22](=[O:23])(=[O:24])[O:5][C@:4]([H:20])([C:21]([H:49])([H:50])[H:51])[C:19]([H:47])([H:48])[C:18]([H:44])([H:45])[H:46])[H:56])[H:55]
('1\tp\tNone\t0', '4\tsigma\t5\t2') ('7\tsigma\t6\t2', '4\tsigma\t5\t2')
p_S > σ^*_C-O CC[C@@H](C)O[S:10](=O)(=O)c1ccccc1.CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1>>CC[C@@H](C)O[S+:10](=O)(=O)(c1ccccc1)[C@@H:20](C)CC.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][C@@:11](C)(CC)OS(=O)(=O)c1ccccc1.CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1>>[H][C@:20]([H:10])(C)CC.CC[C@@+:11](C)OS(=O)(=O)c1ccccc1.c1ccc(cc1)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
10520

---

[H:41][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:40])[H:39])[S:1](=[O:10])(=[O:11])[O:9][C@:6]([H:7])([C:8]([H:36])([H:37])[H:38])[C:3]([H:34])([H:35])[C:2]([H:31])([H:32])[H:33])[H:43])[H:42].[H:54][c:28]1[c:29]([c:30]([c:25]([c:26]([c:27]1[H:53])[H:52])[S:22](=[O:23])(=[O:24])[O:5][C@:4]([H:20])([C:21]([H:49])([H:50])[H:51])[C:19]([H:47])([H:48])[C:18]([H:44])([H:45])[H:46])[H:56])[H:55]
('1\tp\tNone\t0', '4\tsigma\t5\t2') ('34\tsigma\t3\t2', '4\tsigma\t5\t2')
p_S > σ^*_C-O CC[C@@H](C)O[S:10](=O)(=O)c1ccccc1.CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1>>CC[C@@H](C)O[S+:10](=O)(=O)(c1ccccc1)[C@@H:20](C)CC.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C)[C@@H](C)OS(=O)(=O)c1ccccc1.CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1>>[H][C@:20]([H:10])(C)CC.C[CH+:11][C@@H](C)OS(=O)(=O)c1ccccc1.c1ccc(cc1)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
10520

---

[H:41][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:40])[H:39])[S:1](=[O:10])(=[O:11])[O:9][C@:6]([H:7])([C:8]([H:36])([H:37])[H:38])[C:3]([H:34])([H:35])[C:2]([H:31])([H:32])[H:33])[H:43])[H:42].[H:54][c:28]1[c:29]([c:30]([c:25]([c:26]([c:27]1[H:53])[H:52])[S:22](=[O:23])(=[O:24])[O:5][C@:4]([H:20])([C:21]([H:49])([H:50])[H:51])[C:19]([H:47])([H:48])[C:18]([H:44])([H:45])[H:46])[H:56])[H:55]
('1\tp\tNone\t0', '4\tsigma\t5\t2') ('44\tsigma\t18\t2', '4\tsigma\t5\t2')
p_S > σ^*_C-O CC[C@@H](C)O[S:10](=O)(=O)c1ccccc1.CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1>>CC[C@@H](C)O[S+:10](=O)(=O)(c1ccccc1)[C@@H:20](C)CC.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]C[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1.CC[C@@H](C)OS(=O)(=O)c1ccccc1>>[H][C@:20]([H:10])(C)C[CH2+:11].CC[C@@H](C)OS(=O)(=O)c1ccccc1.c1ccc(cc1)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
10520

---

[H:41][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:40])[H:39])[S:1](=[O:10])(=[O:11])[O:9][C@:6]([H:7])([C:8]([H:36])([H:37])[H:38])[C:3]([H:34])([H:35])[C:2]([H:31])([H:32])[H:33])[H:43])[H:42].[H:54][c:28]1[c:29]([c:30]([c:25]([c:26]([c:27]1[H:53])[H:52])[S:22](=[O:23])(=[O:24])[O:5][C@:4]([H:20])([C:21]([H:49])([H:50])[H:51])[C:19]([H:47])([H:48])[C:18]([H:44])([H:45])[H:46])[H:56])[H:55]
('1\tp\tNone\t0', '4\tsigma\t5\t2') ('49\tsigma\t21\t2', '4\tsigma\t5\t2')
p_S > σ^*_C-O CC[C@@H](C)O[S:10](=O)(=O)c1ccccc1.CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1>>CC[C@@H](C)O[S+:10](=O)(=O)(c1ccccc1)[C@@H:20](C)CC.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@H:20](CC)[O:21]S(=O)(=O)c1ccccc1.CC[C@@H](C)OS(=O)(=O)c1ccccc1>>[H][C@:20]([H:10])([CH2+:11])CC.CC[C@@H](C)OS(=O)(=O)c1ccccc1.c1ccc(cc1)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
10520

---

[H:48][c:17]1[c:22]([c:21]([c:20]([c:19]([c:18]1[H:49])[H:50])[P:1]([c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:53])[H:54])[H:55])[H:56])[H:57])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:58])[H:59])[H:60])[H:61])[H:62])[H:51])[H:52].[H:45][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:44])[H:43])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:40])([H:41])[H:42])[C:3]([H:38])([H:39])[C:2]([H:35])([H:36])[H:37])[H:47])[H:46]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '35\tsigma\t2\t2; 3\tsigma\t4\t2')
n_P > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>CC[C@H:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
n_P > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][C@@H:23](C)OS(=O)(=O)c1ccccc1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>[H:20][P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.C[C@H-:23]OS(=O)(=O)c1ccccc1.[CH2:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
10523

---

[H:48][c:17]1[c:22]([c:21]([c:20]([c:19]([c:18]1[H:49])[H:50])[P:1]([c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:53])[H:54])[H:55])[H:56])[H:57])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:58])[H:59])[H:60])[H:61])[H:62])[H:51])[H:52].[H:45][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:44])[H:43])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:40])([H:41])[H:42])[C:3]([H:38])([H:39])[C:2]([H:35])([H:36])[H:37])[H:47])[H:46]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '40\tsigma\t7\t2; 4\tsigma\t6\t2')
n_P > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>CC[C@H:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
n_P > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@:22]([H:23])(CC)OS(=O)(=O)c1ccccc1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>[H-:23].[H:20][P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.CC[C@@:22](=[CH2:21])OS(=O)(=O)c1ccccc1 10=20;20,21=21,22;22,23=23
10523

---

[H:48][c:17]1[c:22]([c:21]([c:20]([c:19]([c:18]1[H:49])[H:50])[P:1]([c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:53])[H:54])[H:55])[H:56])[H:57])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:58])[H:59])[H:60])[H:61])[H:62])[H:51])[H:52].[H:45][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:44])[H:43])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:40])([H:41])[H:42])[C:3]([H:38])([H:39])[C:2]([H:35])([H:36])[H:37])[H:47])[H:46]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tsigma\t5\t2')
n_P > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>CC[C@H:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
n_P > σ^*_S-O CC[C@@H](C)[O:21][S:20](=O)(=O)c1ccccc1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>CC[C@@H](C)[O-:21].c1ccc(cc1)[P+:10](c2ccccc2)(c3ccccc3)[S:20](=O)(=O)c4ccccc4 10=20;20,21=21
10523

---

[H:48][c:17]1[c:22]([c:21]([c:20]([c:19]([c:18]1[H:49])[H:50])[P:1]([c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:53])[H:54])[H:55])[H:56])[H:57])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:58])[H:59])[H:60])[H:61])[H:62])[H:51])[H:52].[H:45][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:44])[H:43])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:40])([H:41])[H:42])[C:3]([H:38])([H:39])[C:2]([H:35])([H:36])[H:37])[H:47])[H:46]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '8\tpi\t9\t2')
n_P > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>CC[C@H:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
n_P > π^*_S=O CC[C@@H](C)O[S:20](=[O:21])(=O)c1ccccc1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>CC[C@@H](C)O[S:20](=O)(c1ccccc1)([O-:21])[P+:10](c2ccccc2)(c3ccccc3)c4ccccc4 10=20;20,21=21
10523

---

[H:48][c:17]1[c:22]([c:21]([c:20]([c:19]([c:18]1[H:49])[H:50])[P:1]([c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:53])[H:54])[H:55])[H:56])[H:57])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:58])[H:59])[H:60])[H:61])[H:62])[H:51])[H:52].[H:45][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:44])[H:43])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:40])([H:41])[H:42])[C:3]([H:38])([H:39])[C:2]([H:35])([H:36])[H:37])[H:47])[H:46]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '9\tpi\t8\t2')
n_P > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>CC[C@H:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
n_P > π^*_O=S CC[C@@H](C)O[S:21](=[O:20])(=O)c1ccccc1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>CC[C@@H](C)O[S-:21](=O)(c1ccccc1)[O:20][P+:10](c2ccccc2)(c3ccccc3)c4ccccc4 10=20;20,21=21
10523

---

[H:48][c:17]1[c:22]([c:21]([c:20]([c:19]([c:18]1[H:49])[H:50])[P:1]([c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:53])[H:54])[H:55])[H:56])[H:57])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:58])[H:59])[H:60])[H:61])[H:62])[H:51])[H:52].[H:45][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:44])[H:43])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:40])([H:41])[H:42])[C:3]([H:38])([H:39])[C:2]([H:35])([H:36])[H:37])[H:47])[H:46]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '47\tsigma\t16\t2; 11\tsigma\t8\t2')
n_P > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>CC[C@H:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
n_P > σ^*_H-C > σ^*_C-S [H:20][c:21]1cccc[c:22]1[S:23](=O)(=O)O[C@H](C)CC.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>[H:20][P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.CC[C@@H](C)O[S-:23](=O)=O.c1cc[c:22][c:21]c1 10=20;20,21=21,22;22,23=23
10523

---

[H:48][c:17]1[c:22]([c:21]([c:20]([c:19]([c:18]1[H:49])[H:50])[P:1]([c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:53])[H:54])[H:55])[H:56])[H:57])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:58])[H:59])[H:60])[H:61])[H:62])[H:51])[H:52].[H:45][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:44])[H:43])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:40])([H:41])[H:42])[C:3]([H:38])([H:39])[C:2]([H:35])([H:36])[H:37])[H:47])[H:46]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '13\tsigma\t14\t2')
n_P > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>CC[C@H:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
n_P > σ^*_C:C CC[C@@H](C)OS(=O)(=O)c1cc[cH:21][cH:20]c1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>CC[C@@H](C)OS(=O)(=O)c1cc[cH-:21][cH:20](c1)[P+:10](c2ccccc2)(c3ccccc3)c4ccccc4 10=20;20,21=21
10523

---

[H:48][c:17]1[c:22]([c:21]([c:20]([c:19]([c:18]1[H:49])[H:50])[P:1]([c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:53])[H:54])[H:55])[H:56])[H:57])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:58])[H:59])[H:60])[H:61])[H:62])[H:51])[H:52].[H:45][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:44])[H:43])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:40])([H:41])[H:42])[C:3]([H:38])([H:39])[C:2]([H:35])([H:36])[H:37])[H:47])[H:46]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '14\tpi\t15\t2')
n_P > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>CC[C@H:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
n_P > π^*_C-C CC[C@@H](C)OS(=O)(=O)c1c[cH:21][cH:20]cc1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>[cH-:21]=cc(=cc=[cH:20][P+:10](c1ccccc1)(c2ccccc2)c3ccccc3)S(=O)(=O)O[C@H](C)CC 10=20;20,21=21
10523

---

[H:48][c:17]1[c:22]([c:21]([c:20]([c:19]([c:18]1[H:49])[H:50])[P:1]([c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:53])[H:54])[H:55])[H:56])[H:57])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:58])[H:59])[H:60])[H:61])[H:62])[H:51])[H:52].[H:45][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:44])[H:43])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:40])([H:41])[H:42])[C:3]([H:38])([H:39])[C:2]([H:35])([H:36])[H:37])[H:47])[H:46]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '52\tsigma\t22\t2; 17\tsigma\t18\t2')
n_P > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>CC[C@H:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
n_P > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)[P:10](c2ccccc2)c3ccccc3.CC[C@@H](C)OS(=O)(=O)c1ccccc1>>[H:20][P+:10](c1c[cH-:23][cH:22][c:21]c1)(c2ccccc2)c3ccccc3.CC[C@@H](C)OS(=O)(=O)c1ccccc1 10=20;20,21=21,22;22,23=23
10523

---

[H:48][c:17]1[c:22]([c:21]([c:20]([c:19]([c:18]1[H:49])[H:50])[P:1]([c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:53])[H:54])[H:55])[H:56])[H:57])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:58])[H:59])[H:60])[H:61])[H:62])[H:51])[H:52].[H:45][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:44])[H:43])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:40])([H:41])[H:42])[C:3]([H:38])([H:39])[C:2]([H:35])([H:36])[H:37])[H:47])[H:46]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tsp3\tNone\t2', '49\tsigma\t18\t2; 19\tsigma\t20\t2')
n_P > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>CC[C@H:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
n_P > σ^*_H-C > σ^*_C:C [H:20][c:21]1ccc[c:23]([cH:22]1)[P:10](c2ccccc2)c3ccccc3.CC[C@@H](C)OS(=O)(=O)c1ccccc1>>[H:20][P+:10]([c-:23]1[cH]cc[c:21][cH:22]1)(c2ccccc2)c3ccccc3.CC[C@@H](C)OS(=O)(=O)c1ccccc1 10=20;20,21=21,22;22,23=23
10523

---

[H:48][c:17]1[c:22]([c:21]([c:20]([c:19]([c:18]1[H:49])[H:50])[P:1]([c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:53])[H:54])[H:55])[H:56])[H:57])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:58])[H:59])[H:60])[H:61])[H:62])[H:51])[H:52].[H:45][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:44])[H:43])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:40])([H:41])[H:42])[C:3]([H:38])([H:39])[C:2]([H:35])([H:36])[H:37])[H:47])[H:46]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsigma\t35\t2', '4\tsigma\t5\t2')
n_P > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>CC[C@H:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10]C[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1.c1ccc(cc1)P(c2ccccc2)c3ccccc3>>[H+:11].C[C@H:20]1C[CH2:10]1.c1ccc(cc1)P(c2ccccc2)c3ccccc3.c1ccc(cc1)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
10523

---

[H:48][c:17]1[c:22]([c:21]([c:20]([c:19]([c:18]1[H:49])[H:50])[P:1]([c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:53])[H:54])[H:55])[H:56])[H:57])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:58])[H:59])[H:60])[H:61])[H:62])[H:51])[H:52].[H:45][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:44])[H:43])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:40])([H:41])[H:42])[C:3]([H:38])([H:39])[C:2]([H:35])([H:36])[H:37])[H:47])[H:46]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('16\tpi\t11\t2; 8\tpi\t9\t2', '4\tsigma\t5\t2')
n_P > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>CC[C@H:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
π_S=O > π_C-C > σ^*_C-O CC[C@@H:20](C)[O:21][S:12](=[O:13])(=O)[c:11]1[cH:10]cccc1.c1ccc(cc1)P(c2ccccc2)c3ccccc3>>CC[C@H:20](C)[cH:10]=cc=cc=[c:11]=[S:12](=O)([O-:21])[O+:13].c1ccc(cc1)P(c2ccccc2)c3ccccc3 10,11=10,20;12,13=11,12;20,21=21
10523

---

[H:48][c:17]1[c:22]([c:21]([c:20]([c:19]([c:18]1[H:49])[H:50])[P:1]([c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:53])[H:54])[H:55])[H:56])[H:57])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:58])[H:59])[H:60])[H:61])[H:62])[H:51])[H:52].[H:45][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:44])[H:43])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:40])([H:41])[H:42])[C:3]([H:38])([H:39])[C:2]([H:35])([H:36])[H:37])[H:47])[H:46]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('12\tsigma\t43\t2', '4\tsigma\t5\t2')
n_P > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>CC[C@H:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][c:10]1ccccc1S(=O)(=O)[O:21][C@H:20](C)CC.c1ccc(cc1)P(c2ccccc2)c3ccccc3>>[H+:11].CC[C@H:20](C)[c:10]1ccccc1S(=O)(=O)[O-:21].c1ccc(cc1)P(c2ccccc2)c3ccccc3 10,11=10,20;20,21=21
10523

---

[H:48][c:17]1[c:22]([c:21]([c:20]([c:19]([c:18]1[H:49])[H:50])[P:1]([c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:53])[H:54])[H:55])[H:56])[H:57])[c:29]3[c:34]([c:33]([c:32]([c:31]([c:30]3[H:58])[H:59])[H:60])[H:61])[H:62])[H:51])[H:52].[H:45][c:14]1[c:15]([c:16]([c:11]([c:12]([c:13]1[H:44])[H:43])[S:8](=[O:9])(=[O:10])[O:5][C@:4]([H:6])([C:7]([H:40])([H:41])[H:42])[C:3]([H:38])([H:39])[C:2]([H:35])([H:36])[H:37])[H:47])[H:46]
('1\tsp3\tNone\t2', '4\tsigma\t5\t2') ('45\tsigma\t14\t2', '4\tsigma\t5\t2')
n_P > σ^*_C-O CC[C@@H:20](C)[O:21]S(=O)(=O)c1ccccc1.c1ccc(cc1)[P:10](c2ccccc2)c3ccccc3>>CC[C@H:20](C)[P+:10](c1ccccc1)(c2ccccc2)c3ccccc3.c1ccc(cc1)S(=O)(=O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][c:11]1ccc(cc1)S(=O)(=O)[O:21][C@H:20](C)CC.c1ccc(cc1)P(c2ccccc2)c3ccccc3>>[H][C@:20]([H:10])(C)CC.c1ccc(cc1)P(c2ccccc2)c3ccccc3.c1cc(cc[c+:11]1)S(=O)(=O)[O-:21] 10,11=10,20;20,21=21
10523

---

[H:39][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:38])[H:37])[P+:1]([c:14]2[c:19]([c:18]([c:17]([c:16]([c:15]2[H:42])[H:43])[H:44])[H:45])[H:46])([c:20]3[c:25]([c:24]([c:23]([c:22]([c:21]3[H:47])[H:48])[H:49])[H:50])[H:51])[C@@:2]([H:3])([C:5]([H:29])([H:30])[H:31])[C:6]([H:32])([H:33])[C:7]([H:34])([H:35])[H:36])[H:41])[H:40].[H:59][C-:4]([H:60])[C:28]([H:57])([H:58])[C:27]([H:55])([H:56])[C:26]([H:52])([H:53])[H:54]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tsp3\tNone\t2', '34\tsigma\t7\t2; 6\tsigma\t2\t2')
n_C > σ^*_H-C > p_P [H:20][C@:21](C)(CC)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.CC[C@@:21](=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3)C 10=20;20,21=21,22
n_C > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][C@H:23](C)[P+](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.C[C@@H-:23][P+](c1ccccc1)(c2ccccc2)c3ccccc3.[CH2:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
10526

---

[H:39][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:38])[H:37])[P+:1]([c:14]2[c:19]([c:18]([c:17]([c:16]([c:15]2[H:42])[H:43])[H:44])[H:45])[H:46])([c:20]3[c:25]([c:24]([c:23]([c:22]([c:21]3[H:47])[H:48])[H:49])[H:50])[H:51])[C@@:2]([H:3])([C:5]([H:29])([H:30])[H:31])[C:6]([H:32])([H:33])[C:7]([H:34])([H:35])[H:36])[H:41])[H:40].[H:59][C-:4]([H:60])[C:28]([H:57])([H:58])[C:27]([H:55])([H:56])[C:26]([H:52])([H:53])[H:54]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tsp3\tNone\t2', '1\tsigma\t2\t2')
n_C > σ^*_H-C > p_P [H:20][C@:21](C)(CC)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.CC[C@@:21](=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3)C 10=20;20,21=21,22
n_C > σ^*_P-C CCC[CH2-:10].CC[C@H:21](C)[P+:20](c1ccccc1)(c2ccccc2)c3ccccc3>>CCC[CH2:10][P+:20](c1ccccc1)(c2ccccc2)c3ccccc3.CC[C@@H-:21]C 10=20;20,21=21
10526

---

[H:39][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:38])[H:37])[P+:1]([c:14]2[c:19]([c:18]([c:17]([c:16]([c:15]2[H:42])[H:43])[H:44])[H:45])[H:46])([c:20]3[c:25]([c:24]([c:23]([c:22]([c:21]3[H:47])[H:48])[H:49])[H:50])[H:51])[C@@:2]([H:3])([C:5]([H:29])([H:30])[H:31])[C:6]([H:32])([H:33])[C:7]([H:34])([H:35])[H:36])[H:41])[H:40].[H:59][C-:4]([H:60])[C:28]([H:57])([H:58])[C:27]([H:55])([H:56])[C:26]([H:52])([H:53])[H:54]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tsp3\tNone\t2', '8\tpi\t13\t2; 12\tsigma\t40\t2')
n_C > σ^*_H-C > p_P [H:20][C@:21](C)(CC)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.CC[C@@:21](=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3)C 10=20;20,21=21,22
n_C > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)[P+](c2ccccc2)(c3ccccc3)[C@@H](C)CC.CCC[CH2-:10]>>[H-:23].[cH:21]=[c:22]c=cc=[c:20]([CH2:10]CCC)[P+](c1ccccc1)(c2ccccc2)[C@@H](C)CC 10=20;20,21=21,22;22,23=23
10526

---

[H:39][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:38])[H:37])[P+:1]([c:14]2[c:19]([c:18]([c:17]([c:16]([c:15]2[H:42])[H:43])[H:44])[H:45])[H:46])([c:20]3[c:25]([c:24]([c:23]([c:22]([c:21]3[H:47])[H:48])[H:49])[H:50])[H:51])[C@@:2]([H:3])([C:5]([H:29])([H:30])[H:31])[C:6]([H:32])([H:33])[C:7]([H:34])([H:35])[H:36])[H:41])[H:40].[H:59][C-:4]([H:60])[C:28]([H:57])([H:58])[C:27]([H:55])([H:56])[C:26]([H:52])([H:53])[H:54]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tsp3\tNone\t2', '57\tsigma\t28\t2; 27\tsigma\t26\t2')
n_C > σ^*_H-C > p_P [H:20][C@:21](C)(CC)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.CC[C@@:21](=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3)C 10=20;20,21=21,22
n_C > σ^*_H-C > σ^*_C-C [H:20][CH:21]([CH2-:10])[CH2:22][CH3:23].CC[C@H](C)[P+](c1ccccc1)(c2ccccc2)c3ccccc3>>[H:20][CH2:10][CH:21]=[CH2:22].[CH3-:23].CC[C@H](C)[P+](c1ccccc1)(c2ccccc2)c3ccccc3 10=20;20,21=21,22;22,23=23
10526

---

[H:39][c:11]1[c:12]([c:13]([c:8]([c:9]([c:10]1[H:38])[H:37])[P+:1]([c:14]2[c:19]([c:18]([c:17]([c:16]([c:15]2[H:42])[H:43])[H:44])[H:45])[H:46])([c:20]3[c:25]([c:24]([c:23]([c:22]([c:21]3[H:47])[H:48])[H:49])[H:50])[H:51])[C@@:2]([H:3])([C:5]([H:29])([H:30])[H:31])[C:6]([H:32])([H:33])[C:7]([H:34])([H:35])[H:36])[H:41])[H:40].[H:59][C-:4]([H:60])[C:28]([H:57])([H:58])[C:27]([H:55])([H:56])[C:26]([H:52])([H:53])[H:54]
('4\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_C > σ^*_H-C > p_P [H:20][C@:21](C)(CC)[P+:22](c1ccccc1)(c2ccccc2)c3ccccc3.CCC[CH2-:10]>>[H:20][CH2:10]CCC.CC[C@@:21](=[P:22](c1ccccc1)(c2ccccc2)c3ccccc3)C 10=20;20,21=21,22
σ_C:C > σ^*_H-C > p_P [H:20][C@:21](C)(CC)[P+:22](c1cc[cH:11][cH:10]c1)(c2ccccc2)c3ccccc3.CCC[CH2-]>>[H:20][cH:10]1cc(cc[cH+:11]1)[P:22](=[C@@:21](C)CC)(c2ccccc2)c3ccccc3.CCC[CH2-] 10,11=10,20;20,21=21,22
10526

---

[H:10][C:3]([H:11])([H:12])[Si:6]([C:4]([H:13])([H:14])[H:15])([C:5]([H:16])([H:17])[H:18])[Cl:8].[H:19][C:7]([H:20])([C:1]([H:21])([H:22])[O:2][H:23])[O:9][H:24]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '3\tsigma\t6\t2')
n_O > p_Si C[Si:20](C)(C)Cl.C(C[OH:10])O>>C[Si-:20](C)(C)([OH+:10]CCO)Cl 10=20
n_O > σ^*_C-Si [CH3:20][Si:21](C)(C)Cl.C(C[OH:10])O>>[CH3:20][OH+:10]CCO.C[Si-:21](C)Cl 10=20;20,21=21
10529

---

[H:10][C:3]([H:11])([H:12])[Si:6]([C:4]([H:13])([H:14])[H:15])([C:5]([H:16])([H:17])[H:18])[Cl:8].[H:19][C:7]([H:20])([C:1]([H:21])([H:22])[O:2][H:23])[O:9][H:24]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '21\tsigma\t1\t2; 7\tsigma\t19\t2')
n_O > p_Si C[Si:20](C)(C)Cl.C(C[OH:10])O>>C[Si-:20](C)(C)([OH+:10]CCO)Cl 10=20
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]([CH:21]([H:20])[OH:10])O.C[Si](C)(C)Cl>>[H-:23].[H:20][OH+:10][CH:21]=[CH:22]O.C[Si](C)(C)Cl 10=20;20,21=21,22;22,23=23
10529

---

[H:10][C:3]([H:11])([H:12])[Si:6]([C:4]([H:13])([H:14])[H:15])([C:5]([H:16])([H:17])[H:18])[Cl:8].[H:19][C:7]([H:20])([C:1]([H:21])([H:22])[O:2][H:23])[O:9][H:24]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('10\tsigma\t3\t2', '6\tp\tNone\t0')
n_O > p_Si C[Si:20](C)(C)Cl.C(C[OH:10])O>>C[Si-:20](C)(C)([OH+:10]CCO)Cl 10=20
σ_H-C > p_Si [H:10][CH2:11][Si:20](C)(C)Cl.C(CO)O>>[H:10][Si-:20](C)(C)([CH2+:11])Cl.C(CO)O 10,11=10,20
10529

---

[H:32][C:12]([H:33])([H:34])[C:13]([H:35])([H:36])[N:3]([C:14]([H:37])([H:38])[C:15]([H:39])([H:40])[H:41])[C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46].[H:23][C:8]([H:24])([H:25])[Si-:7]([C:9]([H:26])([H:27])[H:28])([C:10]([H:29])([H:30])[H:31])([O@+:1]([H:2])[C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[O:6][H:22])[Cl:11]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCO)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]CCO)Cl 10=20;20,21=21
n_N > σ^*_O-C CC[N:10](CC)CC.C[Si-](C)(C)([O@H+:20][CH2:21]CO)Cl>>CC[N+:10](CC)(CC)[O@H+:20][Si-](C)(C)(C)Cl.[CH2-:21]CO 10=20;20,21=21
10532

---

[H:32][C:12]([H:33])([H:34])[C:13]([H:35])([H:36])[N:3]([C:14]([H:37])([H:38])[C:15]([H:39])([H:40])[H:41])[C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46].[H:23][C:8]([H:24])([H:25])[Si-:7]([C:9]([H:26])([H:27])[H:28])([C:10]([H:29])([H:30])[H:31])([O@+:1]([H:2])[C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[O:6][H:22])[Cl:11]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '23\tsigma\t8\t2; 7\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCO)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]CCO)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_Si-O [H:20][CH2:21][Si-:22](C)(C)([O@H+:23]CCO)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-:22](=[CH2:21])(C)Cl.C(CO)[OH:23] 10=20;20,21=21,22;22,23=23
10532

---

[H:32][C:12]([H:33])([H:34])[C:13]([H:35])([H:36])[N:3]([C:14]([H:37])([H:38])[C:15]([H:39])([H:40])[H:41])[C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46].[H:23][C:8]([H:24])([H:25])[Si-:7]([C:9]([H:26])([H:27])[H:28])([C:10]([H:29])([H:30])[H:31])([O@+:1]([H:2])[C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[O:6][H:22])[Cl:11]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '20\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCO)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]CCO)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH:21](C[O@@H+][Si-](C)(C)(C)Cl)O.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O@H+]C[CH-:21]O)Cl 10=20;20,21=21
10532

---

[H:32][C:12]([H:33])([H:34])[C:13]([H:35])([H:36])[N:3]([C:14]([H:37])([H:38])[C:15]([H:39])([H:40])[H:41])[C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46].[H:23][C:8]([H:24])([H:25])[Si-:7]([C:9]([H:26])([H:27])[H:28])([C:10]([H:29])([H:30])[H:31])([O@+:1]([H:2])[C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[O:6][H:22])[Cl:11]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '32\tsigma\t12\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCO)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]CCO)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH2:21]C[N:10](CC)CC.C[Si-](C)(C)([O@H+]CCO)Cl>>[H:20][N+:10](CC)(CC)C[CH2-:21].C[Si-](C)(C)([O@H+]CCO)Cl 10=20;20,21=21
10532

---

[H:32][C:12]([H:33])([H:34])[C:13]([H:35])([H:36])[N:3]([C:14]([H:37])([H:38])[C:15]([H:39])([H:40])[H:41])[C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46].[H:23][C:8]([H:24])([H:25])[Si-:7]([C:9]([H:26])([H:27])[H:28])([C:10]([H:29])([H:30])[H:31])([O@+:1]([H:2])[C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[O:6][H:22])[Cl:11]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('13\tsigma\t3\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCO)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]CCO)Cl 10=20;20,21=21
σ_C-N > σ^*_H-O [H:20][O@+:21](CCO)[Si-](C)(C)(C)Cl.C[CH2:10][N:11](CC)CC>>[H:20][CH2:10]C.CC[N+:11]CC.C[Si-](C)(C)([O:21]CCO)Cl 10,11=10,20;20,21=21
10532

---

[H:10][C:3]([H:11])([H:12])[Si-:1]([C:4]([H:13])([H:14])[H:15])([C:5]([H:16])([H:17])[H:18])([O:6][C:7]([H:19])([H:20])[C:8]([H:21])([H:22])[O:9][H:23])[Cl:2]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('3\tsigma\t10\t2', '1\tsigma\t2\t2')
σ_Si-Cl > σ^*_Si-Cl C[Si-:20](C)(C)(OCCO)[Cl:21]>>C[Si:20](C)(C)OCCO.[Cl-:21] 20,21=21
σ_C-H > σ^*_Si-Cl [H:11][CH2:10][Si-:20](C)(C)(OCCO)[Cl:21]>>[H+:11].C[Si-:20](=[CH2:10])(C)OCCO.[Cl-:21] 10,11=10,20;20,21=21
10535

---

[H:14][C:3]([H:15])([H:16])[Si:4]([C:5]([H:17])([H:18])[H:19])([C:7]([H:20])([H:21])[H:22])[O:9][C:10]([H:23])([H:24])[C:1]([H:25])([H:26])[O:2][H:27].[H:28][C:11]([H:29])([H:30])[Si:6]([C:12]([H:31])([H:32])[H:33])([C:13]([H:34])([H:35])[H:36])[Cl:8]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '6\tsigma\t11\t2')
n_O > p_Si C[Si](C)(C)OCC[OH:10].C[Si:20](C)(C)Cl>>C[Si](C)(C)OCC[OH+:10][Si-:20](C)(C)(C)Cl 10=20
n_O > σ^*_Si-C C[Si](C)(C)OCC[OH:10].[CH3:21][Si:20](C)(C)Cl>>[CH3-:21].C[Si](C)(C)OCC[OH+:10][Si:20](C)(C)Cl 10=20;20,21=21
10538

---

[H:14][C:3]([H:15])([H:16])[Si:4]([C:5]([H:17])([H:18])[H:19])([C:7]([H:20])([H:21])[H:22])[O:9][C:10]([H:23])([H:24])[C:1]([H:25])([H:26])[O:2][H:27].[H:28][C:11]([H:29])([H:30])[Si:6]([C:12]([H:31])([H:32])[H:33])([C:13]([H:34])([H:35])[H:36])[Cl:8]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('10\tsigma\t23\t2', '6\tp\tNone\t0')
n_O > p_Si C[Si](C)(C)OCC[OH:10].C[Si:20](C)(C)Cl>>C[Si](C)(C)OCC[OH+:10][Si-:20](C)(C)(C)Cl 10=20
σ_C-H > p_Si [H:11][CH:10](CO)O[Si](C)(C)C.C[Si:20](C)(C)Cl>>[H+:11].C[Si](C)(C)O[CH:10](CO)[Si-:20](C)(C)(C)Cl 10,11=10,20
10538

---

[H:14][C:3]([H:15])([H:16])[Si:4]([C:5]([H:17])([H:18])[H:19])([C:7]([H:20])([H:21])[H:22])[O:9][C:10]([H:23])([H:24])[C:1]([H:25])([H:26])[O:2][H:27].[H:10028][C:10011]([H:10029])([H:10030])[Si:10006]([C:10012]([H:10031])([H:10032])[H:10033])([C:10013]([H:10034])([H:10035])[H:10036])[Cl:10008].[H:28][C:11]([H:29])([H:30])[Si:6]([C:12]([H:31])([H:32])[H:33])([C:13]([H:34])([H:35])[H:36])[Cl:8]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('10006\tsigma\t10008\t2', '6\tp\tNone\t0')
n_O > p_Si C[Si](C)(C)OCC[OH:10].C[Si](C)(C)Cl.C[Si:20](C)(C)Cl>>C[Si](C)(C)OCC[OH+:10][Si-:20](C)(C)(C)Cl.C[Si](C)(C)Cl 10=20
σ_Si-Cl > p_Si C[Si](C)(C)OCCO.C[Si:10](C)(C)[Cl:11].C[Si:20](C)(C)Cl>>C[Si](C)(C)OCCO.C[Si:10](C)(C)[Si-:20](C)(C)(C)Cl.[Cl+:11] 10,11=10,20
10540

---

[H:44][C:16]([H:45])([H:46])[C:17]([H:47])([H:48])[N:3]([C:18]([H:49])([H:50])[C:19]([H:51])([H:52])[H:53])[C:20]([H:54])([H:55])[C:21]([H:56])([H:57])[H:58].[H:26][C:8]([H:27])([H:28])[Si:7]([C:9]([H:29])([H:30])[H:31])([C:10]([H:32])([H:33])[H:34])[O:6][C:5]([H:24])([H:25])[C:4]([H:22])([H:23])[O@@+:1]([H:2])[Si-:11]([C:12]([H:35])([H:36])[H:37])([C:13]([H:38])([H:39])[H:40])([C:14]([H:41])([H:42])[H:43])[Cl:15]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '26\tsigma\t8\t2')
n_N > σ^*_H-O [H:20][O@+:21](CCO[Si](C)(C)C)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si](C)(C)OCC[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH2:21][Si](C)(C)OCC[O@@H+][Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si](C)([CH2-:21])OCC[O@@H+][Si-](C)(C)(C)Cl 10=20;20,21=21
10541

---

[H:14][C:3]([H:15])([H:16])[Si:4]([C:5]([H:17])([H:18])[H:19])([C:6]([H:20])([H:21])[H:22])[O:7][C:8]([H:23])([H:24])[C:9]([H:25])([H:26])[O:10][Si-:1]([C:11]([H:27])([H:28])[H:29])([C:12]([H:30])([H:31])[H:32])([C:13]([H:33])([H:34])[H:35])[Cl:2]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '23\tsigma\t8\t2')
σ_Si-Cl > σ^*_Si-Cl C[Si](C)(C)OCCO[Si-:20](C)(C)(C)[Cl:21]>>C[Si](C)(C)OCCO[Si:20](C)(C)C.[Cl-:21] 20,21=21
σ_Si-Cl > σ^*_H-C [H:20][CH:21](CO[Si-:10](C)(C)(C)[Cl:11])O[Si](C)(C)C>>[H:20][Si-:10](C)(C)(C)OC[CH-:21]O[Si](C)(C)C.[Cl+:11] 10,11=10,20;20,21=21
10544

---

[H:14][C:3]([H:15])([H:16])[Si:4]([C:5]([H:17])([H:18])[H:19])([C:6]([H:20])([H:21])[H:22])[O:7][C:8]([H:23])([H:24])[C:9]([H:25])([H:26])[O:10][Si-:1]([C:11]([H:27])([H:28])[H:29])([C:12]([H:30])([H:31])[H:32])([C:13]([H:33])([H:34])[H:35])[Cl:2]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '27\tsigma\t11\t2')
σ_Si-Cl > σ^*_Si-Cl C[Si](C)(C)OCCO[Si-:20](C)(C)(C)[Cl:21]>>C[Si](C)(C)OCCO[Si:20](C)(C)C.[Cl-:21] 20,21=21
σ_Si-Cl > σ^*_H-C [H:20][CH2:21][Si-:10](C)(C)(OCCO[Si](C)(C)C)[Cl:11]>>[H:20][Si-:10](C)(C)([CH2-:21])OCCO[Si](C)(C)C.[Cl+:11] 10,11=10,20;20,21=21
10544

---

[H:10014][C:10003]([H:10015])([H:10016])[Si:10004]([C:10005]([H:10017])([H:10018])[H:10019])([C:10006]([H:10020])([H:10021])[H:10022])[O:10007][C:10008]([H:10023])([H:10024])[C:10009]([H:10025])([H:10026])[O:10010][Si-:10001]([C:10011]([H:10027])([H:10028])[H:10029])([C:10012]([H:10030])([H:10031])[H:10032])([C:10013]([H:10033])([H:10034])[H:10035])[Cl:10002].[H:14][C:3]([H:15])([H:16])[Si:4]([C:5]([H:17])([H:18])[H:19])([C:6]([H:20])([H:21])[H:22])[O:7][C:8]([H:23])([H:24])[C:9]([H:25])([H:26])[O:10][Si-:1]([C:11]([H:27])([H:28])[H:29])([C:12]([H:30])([H:31])[H:32])([C:13]([H:33])([H:34])[H:35])[Cl:2]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('10001\tsigma\t10011\t2', '1\tsigma\t2\t2')
σ_Si-Cl > σ^*_Si-Cl C[Si](C)(C)OCCO[Si-](C)(C)(C)Cl.C[Si](C)(C)OCCO[Si-:20](C)(C)(C)[Cl:21]>>C[Si](C)(C)OCCO[Si:20](C)(C)C.C[Si](C)(C)OCCO[Si-](C)(C)(C)Cl.[Cl-:21] 20,21=21
σ_Si-C > σ^*_Si-Cl C[Si](C)(C)OCCO[Si-:10]([CH3:11])(C)(C)Cl.C[Si](C)(C)OCCO[Si-:20](C)(C)(C)[Cl:21]>>[CH3+:11].C[Si](C)(C)OCCO[Si-:20](C)(C)(C)[Si-:10](C)(C)(OCCO[Si](C)(C)C)Cl.[Cl-:21] 10,11=10,20;20,21=21
10546

---

[H:44][C:16]([H:45])([H:46])[C:17]([H:47])([H:48])[N:3]([C:18]([H:49])([H:50])[C:19]([H:51])([H:52])[H:53])[C:20]([H:54])([H:55])[C:21]([H:56])([H:57])[H:58].[H:26][C:8]([H:27])([H:28])[Si:7]([C:9]([H:29])([H:30])[H:31])([C:10]([H:32])([H:33])[H:34])[O:6][C:5]([H:24])([H:25])[C:4]([H:22])([H:23])[O@+:1]([H:2])[Si-:11]([C:12]([H:35])([H:36])[H:37])([C:13]([H:38])([H:39])[H:40])([C:14]([H:41])([H:42])[H:43])[Cl:15]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCO[Si](C)(C)C)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si](C)(C)OCC[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
n_N > σ^*_Si-O CC[N:10](CC)CC.C[Si](C)(C)OCC[O@H+:21][Si-:20](C)(C)(C)Cl>>CC[N+:10](CC)(CC)[Si-:20](C)(C)(C)Cl.C[Si](C)(C)OCC[OH:21] 10=20;20,21=21
10547

---

[H:44][C:16]([H:45])([H:46])[C:17]([H:47])([H:48])[N:3]([C:18]([H:49])([H:50])[C:19]([H:51])([H:52])[H:53])[C:20]([H:54])([H:55])[C:21]([H:56])([H:57])[H:58].[H:10026][C:10008]([H:10027])([H:10028])[Si:10007]([C:10009]([H:10029])([H:10030])[H:10031])([C:10010]([H:10032])([H:10033])[H:10034])[O:10006][C:10005]([H:10024])([H:10025])[C:10004]([H:10022])([H:10023])[O@+:10001]([H:10002])[Si-:10011]([C:10012]([H:10035])([H:10036])[H:10037])([C:10013]([H:10038])([H:10039])[H:10040])([C:10014]([H:10041])([H:10042])[H:10043])[Cl:10015].[H:26][C:8]([H:27])([H:28])[Si:7]([C:9]([H:29])([H:30])[H:31])([C:10]([H:32])([H:33])[H:34])[O:6][C:5]([H:24])([H:25])[C:4]([H:22])([H:23])[O@+:1]([H:2])[Si-:11]([C:12]([H:35])([H:36])[H:37])([C:13]([H:38])([H:39])[H:40])([C:14]([H:41])([H:42])[H:43])[Cl:15]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10011\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCO[Si](C)(C)C)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC.C[Si](C)(C)OCC[O@H+][Si-](C)(C)(C)Cl>>[H:20][N+:10](CC)(CC)CC.C[Si](C)(C)OCC[O@H+][Si-](C)(C)(C)Cl.C[Si](C)(C)OCC[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
σ_O-Si > σ^*_H-O [H:20][O@@+:21](CCO[Si](C)(C)C)[Si-](C)(C)(C)Cl.CCN(CC)CC.C[Si](C)(C)OCC[O@H+:10][Si-:11](C)(C)(C)Cl>>[H][O@@+:10]([H:20])CCO[Si](C)(C)C.CCN(CC)CC.C[Si](C)(C)OCC[O:21][Si-](C)(C)(C)Cl.C[Si:11](C)(C)Cl 10,11=10,20;20,21=21
10549

---

[H:32][C:12]([H:33])([H:34])[C:13]([H:35])([H:36])[N:3]([C:14]([H:37])([H:38])[C:15]([H:39])([H:40])[H:41])[C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46].[H:23][C:8]([H:24])([H:25])[Si-:7]([C:9]([H:26])([H:27])[H:28])([C:10]([H:29])([H:30])[H:31])([O@@+:1]([H:2])[C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[O:6][H:22])[Cl:11]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCO)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]CCO)Cl 10=20;20,21=21
n_N > σ^*_O-C CC[N:10](CC)CC.C[Si-](C)(C)([O@@H+]C[CH2:21][OH:20])Cl>>CC[N+:10](CC)(CC)[OH:20].C[Si-](C)(C)([O@@H+]C[CH2-:21])Cl 10=20;20,21=21
10550

---

[H:32][C:12]([H:33])([H:34])[C:13]([H:35])([H:36])[N:3]([C:14]([H:37])([H:38])[C:15]([H:39])([H:40])[H:41])[C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46].[H:23][C:8]([H:24])([H:25])[Si-:7]([C:9]([H:26])([H:27])[H:28])([C:10]([H:29])([H:30])[H:31])([O@@+:1]([H:2])[C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[O:6][H:22])[Cl:11]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t35\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCO)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]CCO)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20](C)[N:10](CC)CC.C[Si-](C)(C)([O@@H+]CCO)Cl>>[H-:21].CC[N+:10](=[CH:20]C)CC.C[Si-](C)(C)([O@@H+]CCO)Cl 10=20;20,21=21
10550

---

[H:32][C:12]([H:33])([H:34])[C:13]([H:35])([H:36])[N:3]([C:14]([H:37])([H:38])[C:15]([H:39])([H:40])[H:41])[C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46].[H:23][C:8]([H:24])([H:25])[Si-:7]([C:9]([H:26])([H:27])[H:28])([C:10]([H:29])([H:30])[H:31])([O@@+:1]([H:2])[C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[O:6][H:22])[Cl:11]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('20\tsigma\t5\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCO)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]CCO)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C[O@+:21]([H:20])[Si-](C)(C)(C)Cl)O.CCN(CC)CC>>[H:20][H:10].CCN(CC)CC.C[Si-](C)(C)([O:21]C[CH+:11]O)Cl 10,11=10,20;20,21=21
10550

---

[H:10032][C:10012]([H:10033])([H:10034])[C:10013]([H:10035])([H:10036])[N:10003]([C:10014]([H:10037])([H:10038])[C:10015]([H:10039])([H:10040])[H:10041])[C:10016]([H:10042])([H:10043])[C:10017]([H:10044])([H:10045])[H:10046].[H:32][C:12]([H:33])([H:34])[C:13]([H:35])([H:36])[N:3]([C:14]([H:37])([H:38])[C:15]([H:39])([H:40])[H:41])[C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46].[H:23][C:8]([H:24])([H:25])[Si-:7]([C:9]([H:26])([H:27])[H:28])([C:10]([H:29])([H:30])[H:31])([O@@+:1]([H:2])[C:4]([H:18])([H:19])[C:5]([H:20])([H:21])[O:6][H:22])[Cl:11]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10037\tsigma\t10014\t2; 10003\tsigma\t10013\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CCO)[Si-](C)(C)(C)Cl.CCN(CC)CC.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CCN(CC)CC.C[Si-](C)(C)([O:21]CCO)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_N-C [H:20][CH:21](C)[N:22]([CH2:23]C)CC.CC[N:10](CC)CC.C[Si-](C)(C)([O@@H+]CCO)Cl>>[H:20][N+:10](CC)(CC)CC.C[CH2-:23].CC[N:22]=[CH:21]C.C[Si-](C)(C)([O@@H+]CCO)Cl 10=20;20,21=21,22;22,23=23
10551

---

[H:31][C:11]([H:32])([H:33])[C:12]([H:34])([H:35])[N:3]([C:13]([H:36])([H:37])[C:14]([H:38])([H:39])[H:40])[C:15]([H:41])([H:42])[C:16]([H:43])([H:44])[H:45].[H:19][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[O@@+:1]([H:2])[Si-:6]([C:7]([H:22])([H:23])[H:24])([C:8]([H:25])([H:26])[H:27])([C:9]([H:28])([H:29])[H:30])[Cl:10]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t7\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
σ_Si-C > σ^*_H-O [H:20][O@+:21](CC)[Si-:10]([CH3:11])(C)(C)Cl.CCN(CC)CC>>[H:20][Si-:10](C)(C)([O:21]CC)Cl.[CH3+:11].CCN(CC)CC 10,11=10,20;20,21=21
10556

---

[H:10009][C:10003]([H:10010])([H:10011])[C:10004]([H:10012])([H:10013])[O:10005][Si-:10001]([C:10006]([H:10014])([H:10015])[H:10016])([C:10007]([H:10017])([H:10018])[H:10019])([C:10008]([H:10020])([H:10021])[H:10022])[Cl:10002].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O:5][Si-:1]([C:6]([H:14])([H:15])[H:16])([C:7]([H:17])([H:18])[H:19])([C:8]([H:20])([H:21])[H:22])[Cl:2]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('10001\tsigma\t10005\t2', '1\tsigma\t2\t2')
σ_Si-Cl > σ^*_Si-Cl CCO[Si-](C)(C)(C)Cl.CCO[Si-:20](C)(C)(C)[Cl:21]>>CCO[Si:20](C)(C)C.CCO[Si-](C)(C)(C)Cl.[Cl-:21] 20,21=21
σ_Si-O > σ^*_Si-Cl CC[O:11][Si-:10](C)(C)(C)Cl.CCO[Si-:20](C)(C)(C)[Cl:21]>>CC[O+:11].CCO[Si-:20](C)(C)(C)[Si-:10](C)(C)(C)Cl.[Cl-:21] 10,11=10,20;20,21=21
10561

---

[H:10009][C:10003]([H:10010])([H:10011])[C:10004]([H:10012])([H:10013])[O:10005][Si-:10001]([C:10006]([H:10014])([H:10015])[H:10016])([C:10007]([H:10017])([H:10018])[H:10019])([C:10008]([H:10020])([H:10021])[H:10022])[Cl:10002].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[O:5][Si-:1]([C:6]([H:14])([H:15])[H:16])([C:7]([H:17])([H:18])[H:19])([C:8]([H:20])([H:21])[H:22])[Cl:2]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('10002\tsp3\tNone\t2', '1\tsigma\t2\t2')
σ_Si-Cl > σ^*_Si-Cl CCO[Si-](C)(C)(C)Cl.CCO[Si-:20](C)(C)(C)[Cl:21]>>CCO[Si:20](C)(C)C.CCO[Si-](C)(C)(C)Cl.[Cl-:21] 20,21=21
n_Cl > σ^*_Si-Cl CCO[Si-](C)(C)(C)[Cl:10].CCO[Si-:20](C)(C)(C)[Cl:21]>>CCO[Si-](C)(C)(C)[Cl+:10][Si-:20](C)(C)(C)OCC.[Cl-:21] 10=20;20,21=21
10561

---

[H:31][C:11]([H:32])([H:33])[C:12]([H:34])([H:35])[N:3]([C:13]([H:36])([H:37])[C:14]([H:38])([H:39])[H:40])[C:15]([H:41])([H:42])[C:16]([H:43])([H:44])[H:45].[H:19][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[O@+:1]([H:2])[Si-:6]([C:7]([H:22])([H:23])[H:24])([C:8]([H:25])([H:26])[H:27])([C:9]([H:28])([H:29])[H:30])[Cl:10]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
n_N > σ^*_H-O > σ^*_C-C [H:20][O@@+:21]([CH2:22][CH3:23])[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.[CH3-:23].C[Si-](C)(C)([O+:21]=[CH2:22])Cl 10=20;20,21=21,22;22,23=23
10562

---

[H:31][C:11]([H:32])([H:33])[C:12]([H:34])([H:35])[N:3]([C:13]([H:36])([H:37])[C:14]([H:38])([H:39])[H:40])[C:15]([H:41])([H:42])[C:16]([H:43])([H:44])[H:45].[H:19][C:5]([H:20])([H:21])[C:4]([H:17])([H:18])[O@+:1]([H:2])[Si-:6]([C:7]([H:22])([H:23])[H:24])([C:8]([H:25])([H:26])[H:27])([C:9]([H:28])([H:29])[H:30])[Cl:10]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]([CH2:11][CH3:10])[Si-](C)(C)(C)Cl.CCN(CC)CC>>[H:20][CH3:10].CCN(CC)CC.C[Si-](C)(C)([O:21][CH2+:11])Cl 10,11=10,20;20,21=21
10562

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C@:1]([H:5])([C:7]([H:17])([H:18])[H:19])[O:2][H:20].[H:21][C:9]([H:22])([H:23])[Si:6]([C:10]([H:24])([H:25])[H:26])([C:11]([H:27])([H:28])[H:29])[Cl:8]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '24\tsigma\t10\t2; 6\tsigma\t9\t2')
n_O > p_Si CC[C@H](C)[OH:10].C[Si:20](C)(C)Cl>>CC[C@H](C)[OH+:10][Si-:20](C)(C)(C)Cl 10=20
n_O > σ^*_H-C > σ^*_Si-C [H:20][CH2:21][Si:22]([CH3:23])(C)Cl.CC[C@H](C)[OH:10]>>[H:20][OH+:10][C@@H](C)CC.[CH3-:23].C[Si:22](=[CH2:21])Cl 10=20;20,21=21,22;22,23=23
10565

---

[H:10012][C:10003]([H:10013])([H:10014])[C:10004]([H:10015])([H:10016])[C@:10001]([H:10005])([C:10007]([H:10017])([H:10018])[H:10019])[O:10002][H:10020].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C@:1]([H:5])([C:7]([H:17])([H:18])[H:19])[O:2][H:20].[H:21][C:9]([H:22])([H:23])[Si:6]([C:10]([H:24])([H:25])[H:26])([C:11]([H:27])([H:28])[H:29])[Cl:8]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > p_Si CC[C@H](C)O.CC[C@H](C)[OH:10].C[Si:20](C)(C)Cl>>CC[C@H](C)O.CC[C@H](C)[OH+:10][Si-:20](C)(C)(C)Cl 10=20
n_O > σ^*_O-C CC[C@H:21](C)[OH:20].CC[C@H](C)[OH:10].C[Si](C)(C)Cl>>CC[C@@H-:21]C.CC[C@H](C)[OH+:10][OH:20].C[Si](C)(C)Cl 10=20;20,21=21
10566

---

[H:25][C:8]([H:26])([H:27])[C:7]([H:23])([H:24])[C@:4]([H:5])([C:6]([H:20])([H:21])[H:22])[O@@+:1]([H:2])[Si-:9]([C:10]([H:28])([H:29])[H:30])([C:11]([H:31])([H:32])[H:33])([C:12]([H:34])([H:35])[H:36])[Cl:13].[H:37][C:14]([H:38])([H:39])[C:15]([H:40])([H:41])[N:3]([C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46])[C:18]([H:47])([H:48])[C:19]([H:49])([H:50])[H:51]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t8\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[C@H](C)[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
n_N > σ^*_C-C [CH3:21][CH2:20][C@H](C)[O@@H+][Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[CH3-:21].CC[N+:10](CC)(CC)[CH2:20][C@H](C)[O@@H+][Si-](C)(C)(C)Cl 10=20;20,21=21
10568

---

[H:25][C:8]([H:26])([H:27])[C:7]([H:23])([H:24])[C@:4]([H:5])([C:6]([H:20])([H:21])[H:22])[O@@+:1]([H:2])[Si-:9]([C:10]([H:28])([H:29])[H:30])([C:11]([H:31])([H:32])[H:33])([C:12]([H:34])([H:35])[H:36])[Cl:13].[H:37][C:14]([H:38])([H:39])[C:15]([H:40])([H:41])[N:3]([C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46])[C:18]([H:47])([H:48])[C:19]([H:49])([H:50])[H:51]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t23\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[C@H](C)[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20](C)[C@H](C)[O@@H+][Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H-:21].CC[N+:10](CC)(CC)[CH:20](C)[C@H](C)[O@@H+][Si-](C)(C)(C)Cl 10=20;20,21=21
10568

---

[H:25][C:8]([H:26])([H:27])[C:7]([H:23])([H:24])[C@:4]([H:5])([C:6]([H:20])([H:21])[H:22])[O@@+:1]([H:2])[Si-:9]([C:10]([H:28])([H:29])[H:30])([C:11]([H:31])([H:32])[H:33])([C:12]([H:34])([H:35])[H:36])[Cl:13].[H:37][C:14]([H:38])([H:39])[C:15]([H:40])([H:41])[N:3]([C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46])[C:18]([H:47])([H:48])[C:19]([H:49])([H:50])[H:51]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 9\tsigma\t13\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[C@H](C)[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
n_N > σ^*_H-O > σ^*_Si-Cl [H:20][O@+:21]([C@@H](C)CC)[Si-:22](C)(C)(C)[Cl:23].CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[C@H](C)[O+:21]=[Si-:22](C)(C)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
10568

---

[H:25][C:8]([H:26])([H:27])[C:7]([H:23])([H:24])[C@:4]([H:5])([C:6]([H:20])([H:21])[H:22])[O@@+:1]([H:2])[Si-:9]([C:10]([H:28])([H:29])[H:30])([C:11]([H:31])([H:32])[H:33])([C:12]([H:34])([H:35])[H:36])[Cl:13].[H:37][C:14]([H:38])([H:39])[C:15]([H:40])([H:41])[N:3]([C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46])[C:18]([H:47])([H:48])[C:19]([H:49])([H:50])[H:51]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '28\tsigma\t10\t2; 9\tsigma\t13\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[C@H](C)[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_Si-Cl [H:20][CH2:21][Si-:22](C)(C)([O@H+][C@@H](C)CC)[Cl:23].CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[C@H](C)[O@@H+][Si-:22](=[CH2:21])(C)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
10568

---

[H:25][C:8]([H:26])([H:27])[C:7]([H:23])([H:24])[C@:4]([H:5])([C:6]([H:20])([H:21])[H:22])[O@@+:1]([H:2])[Si-:9]([C:10]([H:28])([H:29])[H:30])([C:11]([H:31])([H:32])[H:33])([C:12]([H:34])([H:35])[H:36])[Cl:13].[H:37][C:14]([H:38])([H:39])[C:15]([H:40])([H:41])[N:3]([C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46])[C:18]([H:47])([H:48])[C:19]([H:49])([H:50])[H:51]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tsigma\t15\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[C@H](C)[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
n_N > σ^*_C-C CC[C@H](C)[O@@H+][Si-](C)(C)(C)Cl.[CH3:20][CH2:21][N:10](CC)CC>>CC[C@H](C)[O@@H+][Si-](C)(C)(C)Cl.CC[N+:10]([CH3:20])([CH2-:21])CC 10=20;20,21=21
10568

---

[H:25][C:8]([H:26])([H:27])[C:7]([H:23])([H:24])[C@:4]([H:5])([C:6]([H:20])([H:21])[H:22])[O@@+:1]([H:2])[Si-:9]([C:10]([H:28])([H:29])[H:30])([C:11]([H:31])([H:32])[H:33])([C:12]([H:34])([H:35])[H:36])[Cl:13].[H:37][C:14]([H:38])([H:39])[C:15]([H:40])([H:41])[N:3]([C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46])[C:18]([H:47])([H:48])[C:19]([H:49])([H:50])[H:51]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '15\tsigma\t40\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[C@H](C)[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH:20](C)[N:10](CC)CC.CC[C@H](C)[O@@H+][Si-](C)(C)(C)Cl>>[H-:21].CC[C@H](C)[O@@H+][Si-](C)(C)(C)Cl.CC[N+:10](=[CH:20]C)CC 10=20;20,21=21
10568

---

[H:25][C:8]([H:26])([H:27])[C:7]([H:23])([H:24])[C@:4]([H:5])([C:6]([H:20])([H:21])[H:22])[O@@+:1]([H:2])[Si-:9]([C:10]([H:28])([H:29])[H:30])([C:11]([H:31])([H:32])[H:33])([C:12]([H:34])([H:35])[H:36])[Cl:13].[H:37][C:14]([H:38])([H:39])[C:15]([H:40])([H:41])[N:3]([C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46])[C:18]([H:47])([H:48])[C:19]([H:49])([H:50])[H:51]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t5\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[C@H](C)[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][C@:10](C)(CC)[O@@+:21]([H:20])[Si-](C)(C)(C)Cl.CCN(CC)CC>>[H+:11].[H:20][C@:10](C)(CC)[O:21][Si-](C)(C)(C)Cl.CCN(CC)CC 10,11=10,20;20,21=21
10568

---

[H:25][C:8]([H:26])([H:27])[C:7]([H:23])([H:24])[C@:4]([H:5])([C:6]([H:20])([H:21])[H:22])[O@@+:1]([H:2])[Si-:9]([C:10]([H:28])([H:29])[H:30])([C:11]([H:31])([H:32])[H:33])([C:12]([H:34])([H:35])[H:36])[Cl:13].[H:37][C:14]([H:38])([H:39])[C:15]([H:40])([H:41])[N:3]([C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46])[C:18]([H:47])([H:48])[C:19]([H:49])([H:50])[H:51]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t4\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[C@H](C)[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]([C@@H:11](C)[CH2:10]C)[Si-](C)(C)(C)Cl.CCN(CC)CC>>[H:20][CH2:10]C.CCN(CC)CC.C[C@@H+:11][O:21][Si-](C)(C)(C)Cl 10,11=10,20;20,21=21
10568

---

[H:25][C:8]([H:26])([H:27])[C:7]([H:23])([H:24])[C@:4]([H:5])([C:6]([H:20])([H:21])[H:22])[O@@+:1]([H:2])[Si-:9]([C:10]([H:28])([H:29])[H:30])([C:11]([H:31])([H:32])[H:33])([C:12]([H:34])([H:35])[H:36])[Cl:13].[H:37][C:14]([H:38])([H:39])[C:15]([H:40])([H:41])[N:3]([C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46])[C:18]([H:47])([H:48])[C:19]([H:49])([H:50])[H:51]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('13\tsigma\t9\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[C@H](C)[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
σ_Cl-Si > σ^*_H-O [H:20][O@+:21]([C@@H](C)CC)[Si-:11](C)(C)(C)[Cl:10].CCN(CC)CC>>[H:20][Cl:10].CC[C@H](C)[O:21][Si:11](C)(C)C.CCN(CC)CC 10,11=10,20;20,21=21
10568

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C@:5]([H:6])([C:7]([H:17])([H:18])[H:19])[O:8][Si-:1]([C:9]([H:20])([H:21])[H:22])([C:10]([H:23])([H:24])[H:25])([C:11]([H:26])([H:27])[H:28])[Cl:2]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '4\tsigma\t3\t2')
σ_Si-Cl > σ^*_Si-Cl CC[C@H](C)O[Si-:20](C)(C)(C)[Cl:21]>>CC[C@H](C)O[Si:20](C)(C)C.[Cl-:21] 20,21=21
σ_Si-Cl > σ^*_C-C [CH3:21][CH2:20][C@H](C)O[Si-:10](C)(C)(C)[Cl:11]>>[CH3-:21].C[C@H]1[CH2:20][Si-:10](O1)(C)(C)C.[Cl+:11] 10,11=10,20;20,21=21
10571

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C@:5]([H:6])([C:7]([H:17])([H:18])[H:19])[O:8][Si-:1]([C:9]([H:20])([H:21])[H:22])([C:10]([H:23])([H:24])[H:25])([C:11]([H:26])([H:27])[H:28])[Cl:2]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '4\tsigma\t15\t2')
σ_Si-Cl > σ^*_Si-Cl CC[C@H](C)O[Si-:20](C)(C)(C)[Cl:21]>>CC[C@H](C)O[Si:20](C)(C)C.[Cl-:21] 20,21=21
σ_Si-Cl > σ^*_C-H [H:21][CH:20](C)[C@H](C)O[Si-:10](C)(C)(C)[Cl:11]>>[H-:21].C[C@H]1[CH:20]([Si-:10](O1)(C)(C)C)C.[Cl+:11] 10,11=10,20;20,21=21
10571

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C@:5]([H:6])([C:7]([H:17])([H:18])[H:19])[O:8][Si-:1]([C:9]([H:20])([H:21])[H:22])([C:10]([H:23])([H:24])[H:25])([C:11]([H:26])([H:27])[H:28])[Cl:2]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('4\tsigma\t15\t2', '1\tsigma\t2\t2')
σ_Si-Cl > σ^*_Si-Cl CC[C@H](C)O[Si-:20](C)(C)(C)[Cl:21]>>CC[C@H](C)O[Si:20](C)(C)C.[Cl-:21] 20,21=21
σ_C-H > σ^*_Si-Cl [H:11][CH:10](C)[C@H](C)O[Si-:20](C)(C)(C)[Cl:21]>>[H+:11].C[C@H]1[CH:10]([Si-:20](O1)(C)(C)C)C.[Cl-:21] 10,11=10,20;20,21=21
10571

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C@:5]([H:6])([C:7]([H:17])([H:18])[H:19])[O:8][Si-:1]([C:9]([H:20])([H:21])[H:22])([C:10]([H:23])([H:24])[H:25])([C:11]([H:26])([H:27])[H:28])[Cl:2]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('5\tsigma\t4\t2', '1\tsigma\t2\t2')
σ_Si-Cl > σ^*_Si-Cl CC[C@H](C)O[Si-:20](C)(C)(C)[Cl:21]>>CC[C@H](C)O[Si:20](C)(C)C.[Cl-:21] 20,21=21
σ_C-C > σ^*_Si-Cl C[CH2:11][C@H:10](C)O[Si-:20](C)(C)(C)[Cl:21]>>C[CH2+:11].C[C@@H:10]1O[Si-:20]1(C)(C)C.[Cl-:21] 10,11=10,20;20,21=21
10571

---

[H:10012][C:10003]([H:10013])([H:10014])[C:10004]([H:10015])([H:10016])[C@:10005]([H:10006])([C:10007]([H:10017])([H:10018])[H:10019])[O:10008][Si-:10001]([C:10009]([H:10020])([H:10021])[H:10022])([C:10010]([H:10023])([H:10024])[H:10025])([C:10011]([H:10026])([H:10027])[H:10028])[Cl:10002].[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C@:5]([H:6])([C:7]([H:17])([H:18])[H:19])[O:8][Si-:1]([C:9]([H:20])([H:21])[H:22])([C:10]([H:23])([H:24])[H:25])([C:11]([H:26])([H:27])[H:28])[Cl:2]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('10001\tsigma\t10009\t2', '1\tsigma\t2\t2')
σ_Si-Cl > σ^*_Si-Cl CC[C@H](C)O[Si-](C)(C)(C)Cl.CC[C@H](C)O[Si-:20](C)(C)(C)[Cl:21]>>CC[C@H](C)O[Si:20](C)(C)C.CC[C@H](C)O[Si-](C)(C)(C)Cl.[Cl-:21] 20,21=21
σ_Si-C > σ^*_Si-Cl CC[C@H](C)O[Si-:10]([CH3:11])(C)(C)Cl.CC[C@H](C)O[Si-:20](C)(C)(C)[Cl:21]>>[CH3+:11].CC[C@H](C)O[Si-:20](C)(C)(C)[Si-:10](C)(C)(O[C@@H](C)CC)Cl.[Cl-:21] 10,11=10,20;20,21=21
10573

---

[H:25][C:8]([H:26])([H:27])[C:7]([H:23])([H:24])[C@:4]([H:5])([C:6]([H:20])([H:21])[H:22])[O@+:1]([H:2])[Si-:9]([C:10]([H:28])([H:29])[H:30])([C:11]([H:31])([H:32])[H:33])([C:12]([H:34])([H:35])[H:36])[Cl:13].[H:37][C:14]([H:38])([H:39])[C:15]([H:40])([H:41])[N:3]([C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46])[C:18]([H:47])([H:48])[C:19]([H:49])([H:50])[H:51]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[C@H](C)[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
n_N > σ^*_H-O > σ^*_C-C [H:20][O@@+:21]([C@@H:22](C)[CH2:23]C)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[CH2-:23].C[C@H:22]=[O+:21][Si-](C)(C)(C)Cl 10=20;20,21=21,22;22,23=23
10574

---

[H:25][C:8]([H:26])([H:27])[C:7]([H:23])([H:24])[C@:4]([H:5])([C:6]([H:20])([H:21])[H:22])[O@+:1]([H:2])[Si-:9]([C:10]([H:28])([H:29])[H:30])([C:11]([H:31])([H:32])[H:33])([C:12]([H:34])([H:35])[H:36])[Cl:13].[H:37][C:14]([H:38])([H:39])[C:15]([H:40])([H:41])[N:3]([C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46])[C:18]([H:47])([H:48])[C:19]([H:49])([H:50])[H:51]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[C@H](C)[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][C@:21](C)(CC)[O@H+][Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[C@-:21](C)[O@H+][Si-](C)(C)(C)Cl 10=20;20,21=21
10574

---

[H:25][C:8]([H:26])([H:27])[C:7]([H:23])([H:24])[C@:4]([H:5])([C:6]([H:20])([H:21])[H:22])[O@+:1]([H:2])[Si-:9]([C:10]([H:28])([H:29])[H:30])([C:11]([H:31])([H:32])[H:33])([C:12]([H:34])([H:35])[H:36])[Cl:13].[H:37][C:14]([H:38])([H:39])[C:15]([H:40])([H:41])[N:3]([C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46])[C:18]([H:47])([H:48])[C:19]([H:49])([H:50])[H:51]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tsigma\t25\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[C@H](C)[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20]C[C@H](C)[O@H+][Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H-:21].CC[N+:10](CC)(CC)[CH2:20]C[C@H](C)[O@H+][Si-](C)(C)(C)Cl 10=20;20,21=21
10574

---

[H:25][C:8]([H:26])([H:27])[C:7]([H:23])([H:24])[C@:4]([H:5])([C:6]([H:20])([H:21])[H:22])[O@+:1]([H:2])[Si-:9]([C:10]([H:28])([H:29])[H:30])([C:11]([H:31])([H:32])[H:33])([C:12]([H:34])([H:35])[H:36])[Cl:13].[H:37][C:14]([H:38])([H:39])[C:15]([H:40])([H:41])[N:3]([C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46])[C:18]([H:47])([H:48])[C:19]([H:49])([H:50])[H:51]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '28\tsigma\t10\t2; 9\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[C@H](C)[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_Si-O [H:20][CH2:21][Si-:22](C)(C)([O@@H+:23][C@@H](C)CC)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[C@H](C)[OH:23].C[Si-:22](=[CH2:21])(C)Cl 10=20;20,21=21,22;22,23=23
10574

---

[H:25][C:8]([H:26])([H:27])[C:7]([H:23])([H:24])[C@:4]([H:5])([C:6]([H:20])([H:21])[H:22])[O@+:1]([H:2])[Si-:9]([C:10]([H:28])([H:29])[H:30])([C:11]([H:31])([H:32])[H:33])([C:12]([H:34])([H:35])[H:36])[Cl:13].[H:37][C:14]([H:38])([H:39])[C:15]([H:40])([H:41])[N:3]([C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46])[C:18]([H:47])([H:48])[C:19]([H:49])([H:50])[H:51]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('13\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[C@H](C)[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
n_Cl > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[Si-](C)(C)(C)[Cl:10].CCN(CC)CC>>[H:20][Cl+:10][Si-](C)(C)(C)[O:21][C@@H](C)CC.CCN(CC)CC 10=20;20,21=21
10574

---

[H:10025][C:10008]([H:10026])([H:10027])[C:10007]([H:10023])([H:10024])[C@:10004]([H:10005])([C:10006]([H:10020])([H:10021])[H:10022])[O@+:10001]([H:10002])[Si-:10009]([C:10010]([H:10028])([H:10029])[H:10030])([C:10011]([H:10031])([H:10032])[H:10033])([C:10012]([H:10034])([H:10035])[H:10036])[Cl:10013].[H:25][C:8]([H:26])([H:27])[C:7]([H:23])([H:24])[C@:4]([H:5])([C:6]([H:20])([H:21])[H:22])[O@+:1]([H:2])[Si-:9]([C:10]([H:28])([H:29])[H:30])([C:11]([H:31])([H:32])[H:33])([C:12]([H:34])([H:35])[H:36])[Cl:13].[H:37][C:14]([H:38])([H:39])[C:15]([H:40])([H:41])[N:3]([C:16]([H:42])([H:43])[C:17]([H:44])([H:45])[H:46])[C:18]([H:47])([H:48])[C:19]([H:49])([H:50])[H:51]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[Si-](C)(C)(C)Cl.CC[C@H](C)[O@H+][Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.CC[C@H](C)[O@H+][Si-](C)(C)(C)Cl.CC[C@H](C)[O:21][Si-](C)(C)(C)Cl 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@@+:21]([C@@H](C)CC)[Si-](C)(C)(C)Cl.CC[C@H](C)[O@H+:10][Si-](C)(C)(C)Cl.CCN(CC)CC>>[H][O@@+2:10]([H:20])([C@@H](C)CC)[Si-](C)(C)(C)Cl.CC[C@H](C)[O:21][Si-](C)(C)(C)Cl.CCN(CC)CC 10=20;20,21=21
10576

---

[H:22][C:7]1=[C:9]([C:10](=[C:1]([C:11](=[C:12]1[H:26])[H:25])[O:2][H:27])[H:24])[H:23].[H:13][C:3]([H:14])([H:15])[Si:6]([C:4]([H:16])([H:17])[H:18])([C:5]([H:19])([H:20])[H:21])[Cl:8]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '26\tsigma\t12\t2; 7\tsigma\t22\t2')
n_O > p_Si C[Si:20](C)(C)Cl.C1=CC=C(C=C1)[OH:10]>>C[Si-:20](C)(C)([OH+:10]C1=CC=CC=C1)Cl 10=20
n_O > σ^*_H-C > σ^*_C-H [H:23][C:22]1=CC=C(C=[C:21]1[H:20])[OH:10].C[Si](C)(C)Cl>>[H-:23].[H:20][OH+:10]C1=CC=[C:22]=[C:21]=C1.C[Si](C)(C)Cl 10=20;20,21=21,22;22,23=23
10577

---

[H:22][C:7]1=[C:9]([C:10](=[C:1]([C:11](=[C:12]1[H:26])[H:25])[O:2][H:27])[H:24])[H:23].[H:13][C:3]([H:14])([H:15])[Si:6]([C:4]([H:16])([H:17])[H:18])([C:5]([H:19])([H:20])[H:21])[Cl:8]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '1\tpi\t10\t2; 9\tsigma\t23\t2')
n_O > p_Si C[Si:20](C)(C)Cl.C1=CC=C(C=C1)[OH:10]>>C[Si-:20](C)(C)([OH+:10]C1=CC=CC=C1)Cl 10=20
n_O > π^*_C=C > σ^*_C-H [H:23][C:22]1=CC=C[C:20](=[CH:21]1)[OH:10].C[Si](C)(C)Cl>>[H-:23].C[Si](C)(C)Cl.C1=C[C:20](=[OH+:10])[CH:21]=[C:22]=C1 10=20;20,21=21,22;22,23=23
10577

---

[H:22][C:7]1=[C:9]([C:10](=[C:1]([C:11](=[C:12]1[H:26])[H:25])[O:2][H:27])[H:24])[H:23].[H:13][C:3]([H:14])([H:15])[Si:6]([C:4]([H:16])([H:17])[H:18])([C:5]([H:19])([H:20])[H:21])[Cl:8]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '12\tpi\t11\t2; 1\tpi\t10\t2')
n_O > p_Si C[Si:20](C)(C)Cl.C1=CC=C(C=C1)[OH:10]>>C[Si-:20](C)(C)([OH+:10]C1=CC=CC=C1)Cl 10=20
n_O > π^*_C=C > π^*_C=C C[Si](C)(C)Cl.C1=C[CH:23]=[C:22]([CH:21]=[CH:20]1)[OH:10]>>C[Si](C)(C)Cl.[CH-:23]1C=C[CH:20]2[CH:21]=[C:22]1[OH+:10]2 10=20;20,21=21,22;22,23=23
10577

---

[H:22][C:7]1=[C:9]([C:10](=[C:1]([C:11](=[C:12]1[H:26])[H:25])[O:2][H:27])[H:24])[H:23].[H:13][C:3]([H:14])([H:15])[Si:6]([C:4]([H:16])([H:17])[H:18])([C:5]([H:19])([H:20])[H:21])[Cl:8]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('7\tsigma\t12\t2', '6\tp\tNone\t0')
n_O > p_Si C[Si:20](C)(C)Cl.C1=CC=C(C=C1)[OH:10]>>C[Si-:20](C)(C)([OH+:10]C1=CC=CC=C1)Cl 10=20
σ_C-C > p_Si C[Si:20](C)(C)Cl.[CH:10]1=CC=C(C=[CH:11]1)O>>C[Si-:20](C)(C)([CH:10]=CC=C(C=[CH+:11])O)Cl 10,11=10,20
10577

---

[H:22][C:7]1=[C:9]([C:10](=[C:1]([C:11](=[C:12]1[H:26])[H:25])[O:2][H:27])[H:24])[H:23].[H:13][C:3]([H:14])([H:15])[Si:6]([C:4]([H:16])([H:17])[H:18])([C:5]([H:19])([H:20])[H:21])[Cl:8]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('12\tsigma\t7\t2', '6\tp\tNone\t0')
n_O > p_Si C[Si:20](C)(C)Cl.C1=CC=C(C=C1)[OH:10]>>C[Si-:20](C)(C)([OH+:10]C1=CC=CC=C1)Cl 10=20
σ_C-C > p_Si C[Si:20](C)(C)Cl.[CH:11]1=CC=C(C=[CH:10]1)O>>C[Si-:20](C)(C)([CH:10]=CC(=CC=[CH+:11])O)Cl 10,11=10,20
10577

---

[H:22][C:7]1=[C:9]([C:10](=[C:1]([C:11](=[C:12]1[H:26])[H:25])[O:2][H:27])[H:24])[H:23].[H:13][C:3]([H:14])([H:15])[Si:6]([C:4]([H:16])([H:17])[H:18])([C:5]([H:19])([H:20])[H:21])[Cl:8]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('9\tpi\t7\t2; 12\tsigma\t26\t2', '6\tp\tNone\t0')
n_O > p_Si C[Si:20](C)(C)Cl.C1=CC=C(C=C1)[OH:10]>>C[Si-:20](C)(C)([OH+:10]C1=CC=CC=C1)Cl 10=20
σ_C-H > π_C=C > p_Si [H:13][C:12]1=CC(=C[CH:10]=[CH:11]1)O.C[Si:20](C)(C)Cl>>[H+:13].C[Si-:20](C)(C)([CH:10]1[CH:11]=[C:12]=CC(=C1)O)Cl 10,11=10,20;12,13=11,12
10577

---

[H:23][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:22])[H:21])[O@@+:1]([H:2])[Si-:10]([C:11]([H:26])([H:27])[H:28])([C:12]([H:29])([H:30])[H:31])([C:13]([H:32])([H:33])[H:34])[Cl:14])[H:25])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([H:39])[N:3]([C:17]([H:40])([H:41])[C:18]([H:42])([H:43])[H:44])[C:19]([H:45])([H:46])[C:20]([H:47])([H:48])[H:49]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]c1ccccc1)Cl 10=20;20,21=21
n_N > σ^*_C:C CC[N:10](CC)CC.C[Si-](C)(C)([O@H+]c1cc[cH:21][cH:20]c1)Cl>>CC[N+:10](CC)(CC)[cH:20]1[cH-:21]ccc(c1)[O@@H+][Si-](C)(C)(C)Cl 10=20;20,21=21
10580

---

[H:23][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:22])[H:21])[O@@+:1]([H:2])[Si-:10]([C:11]([H:26])([H:27])[H:28])([C:12]([H:29])([H:30])[H:31])([C:13]([H:32])([H:33])[H:34])[Cl:14])[H:25])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([H:39])[N:3]([C:17]([H:40])([H:41])[C:18]([H:42])([H:43])[H:44])[C:19]([H:45])([H:46])[C:20]([H:47])([H:48])[H:49]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tpi\t7\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]c1ccccc1)Cl 10=20;20,21=21
n_N > π^*_C-C CC[N:10](CC)CC.C[Si-](C)(C)([O@H+]c1c[cH:20][cH:21]cc1)Cl>>[cH-:21]=cc=c(c=[cH:20][N+:10](CC)(CC)CC)[O@@H+][Si-](C)(C)(C)Cl 10=20;20,21=21
10580

---

[H:23][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:22])[H:21])[O@@+:1]([H:2])[Si-:10]([C:11]([H:26])([H:27])[H:28])([C:12]([H:29])([H:30])[H:31])([C:13]([H:32])([H:33])[H:34])[Cl:14])[H:25])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([H:39])[N:3]([C:17]([H:40])([H:41])[C:18]([H:42])([H:43])[H:44])[C:19]([H:45])([H:46])[C:20]([H:47])([H:48])[H:49]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tpi\t9\t2; 8\tsigma\t24\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]c1ccccc1)Cl 10=20;20,21=21
n_N > π^*_C-C > σ^*_C-H [H:23][c:22]1ccc[c:20]([cH:21]1)[O@@H+][Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H-:23].[cH:21]=[c:22]c=cc=[c:20]([N+:10](CC)(CC)CC)[O@@H+][Si-](C)(C)(C)Cl 10=20;20,21=21,22;22,23=23
10580

---

[H:23][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:22])[H:21])[O@@+:1]([H:2])[Si-:10]([C:11]([H:26])([H:27])[H:28])([C:12]([H:29])([H:30])[H:31])([C:13]([H:32])([H:33])[H:34])[Cl:14])[H:25])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([H:39])[N:3]([C:17]([H:40])([H:41])[C:18]([H:42])([H:43])[H:44])[C:19]([H:45])([H:46])[C:20]([H:47])([H:48])[H:49]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t14\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]c1ccccc1)Cl 10=20;20,21=21
n_N > σ^*_Si-Cl CC[N:10](CC)CC.C[Si-:20](C)(C)([O@H+]c1ccccc1)[Cl:21]>>CC[N+:10](CC)(CC)[Si-:20](C)(C)(C)[O@H+]c1ccccc1.[Cl-:21] 10=20;20,21=21
10580

---

[H:23][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:22])[H:21])[O@@+:1]([H:2])[Si-:10]([C:11]([H:26])([H:27])[H:28])([C:12]([H:29])([H:30])[H:31])([C:13]([H:32])([H:33])[H:34])[Cl:14])[H:25])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([H:39])[N:3]([C:17]([H:40])([H:41])[C:18]([H:42])([H:43])[H:44])[C:19]([H:45])([H:46])[C:20]([H:47])([H:48])[H:49]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('16\tsigma\t3\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]c1ccccc1)Cl 10=20;20,21=21
σ_C-N > σ^*_H-O [H:20][O@+:21](c1ccccc1)[Si-](C)(C)(C)Cl.C[CH2:10][N:11](CC)CC>>[H:20][CH2:10]C.CC[N+:11]CC.C[Si-](C)(C)([O:21]c1ccccc1)Cl 10,11=10,20;20,21=21
10580

---

[H:24][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:23])[H:22])[O:6][Si-:1]([C:3]([H:13])([H:14])[H:15])([C:4]([H:16])([H:17])[H:18])([C:5]([H:19])([H:20])[H:21])[Cl:2])[H:26])[H:25]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '7\tpi\t12\t2')
σ_Si-Cl > σ^*_Si-Cl C[Si-:20](C)(C)(Oc1ccccc1)[Cl:21]>>C[Si:20](C)(C)Oc1ccccc1.[Cl-:21] 20,21=21
σ_Si-Cl > π^*_C-C C[Si-:10](C)(C)(O[c:20]1[cH:21]cccc1)[Cl:11]>>[cH-:21]=cc=cc=[c:20]1O[Si-:10]1(C)(C)C.[Cl+:11] 10,11=10,20;20,21=21
10583

---

[H:24][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:23])[H:22])[O:6][Si-:1]([C:3]([H:13])([H:14])[H:15])([C:4]([H:16])([H:17])[H:18])([C:5]([H:19])([H:20])[H:21])[Cl:2])[H:26])[H:25]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('9\tpi\t8\t2', '1\tsigma\t2\t2')
σ_Si-Cl > σ^*_Si-Cl C[Si-:20](C)(C)(Oc1ccccc1)[Cl:21]>>C[Si:20](C)(C)Oc1ccccc1.[Cl-:21] 20,21=21
π_C-C > σ^*_Si-Cl C[Si-:20](C)(C)(Oc1ccc[cH:10][cH:11]1)[Cl:21]>>[cH+:11]=c1ccc[cH:10][Si-:20](O1)(C)(C)C.[Cl-:21] 10,11=10,20;20,21=21
10583

---

[H:23][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:22])[H:21])[O@+:1]([H:2])[Si-:10]([C:11]([H:26])([H:27])[H:28])([C:12]([H:29])([H:30])[H:31])([C:13]([H:32])([H:33])[H:34])[Cl:14])[H:25])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([H:39])[N:3]([C:17]([H:40])([H:41])[C:18]([H:42])([H:43])[H:44])[C:19]([H:45])([H:46])[C:20]([H:47])([H:48])[H:49]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '26\tsigma\t11\t2; 10\tsigma\t14\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]c1ccccc1)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_Si-Cl [H:20][CH2:21][Si-:22](C)(C)([O@@H+]c1ccccc1)[Cl:23].CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-:22](=[CH2:21])(C)[O@@H+]c1ccccc1.[Cl-:23] 10=20;20,21=21,22;22,23=23
10586

---

[H:23][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:22])[H:21])[O@+:1]([H:2])[Si-:10]([C:11]([H:26])([H:27])[H:28])([C:12]([H:29])([H:30])[H:31])([C:13]([H:32])([H:33])[H:34])[Cl:14])[H:25])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([H:39])[N:3]([C:17]([H:40])([H:41])[C:18]([H:42])([H:43])[H:44])[C:19]([H:45])([H:46])[C:20]([H:47])([H:48])[H:49]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t26\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]c1ccccc1)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20][Si-](C)(C)([O@@H+]c1ccccc1)Cl.CC[N:10](CC)CC>>[H-:21].CC[N+:10](CC)(CC)[CH2:20][Si-](C)(C)([O@@H+]c1ccccc1)Cl 10=20;20,21=21
10586

---

[H:23][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:22])[H:21])[O@+:1]([H:2])[Si-:10]([C:11]([H:26])([H:27])[H:28])([C:12]([H:29])([H:30])[H:31])([C:13]([H:32])([H:33])[H:34])[Cl:14])[H:25])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([H:39])[N:3]([C:17]([H:40])([H:41])[C:18]([H:42])([H:43])[H:44])[C:19]([H:45])([H:46])[C:20]([H:47])([H:48])[H:49]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t21\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]c1ccccc1)Cl 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][c:10]1ccccc1[O@+:21]([H:20])[Si-](C)(C)(C)Cl.CCN(CC)CC>>[H+:11].[H:20][c:10]1ccccc1[O:21][Si-](C)(C)(C)Cl.CCN(CC)CC 10,11=10,20;20,21=21
10586

---

[H:13][C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C@:1]([H:5])([C:7]([H:18])([H:19])[H:20])[O-:2].[H:21][C:9]([H:22])([H:23])[Si:6]([C:10]([H:24])([H:25])[H:26])([C:11]([H:27])([H:28])[H:29])[Cl:8].[Na+:12]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '5\tsigma\t1\t2; 4\tsigma\t3\t2')
n_O > p_Si CC[C@H](C)[O-:10].C[Si:20](C)(C)Cl.[Na+]>>CC[C@H](C)[O:10][Si-:20](C)(C)(C)Cl.[Na+] 10=20
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21](C)([CH2:22][CH3:23])[O-:10].C[Si](C)(C)Cl.[Na+]>>[H:20][O:10][C@:21](=[CH2:22])C.[CH3-:23].C[Si](C)(C)Cl.[Na+] 10=20;20,21=21,22;22,23=23
10589

---

[H:13][C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C@:1]([H:5])([C:7]([H:18])([H:19])[H:20])[O-:2].[H:21][C:9]([H:22])([H:23])[Si:6]([C:10]([H:24])([H:25])[H:26])([C:11]([H:27])([H:28])[H:29])[Cl:8].[Na+:12]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '7\tsigma\t1\t2')
n_O > p_Si CC[C@H](C)[O-:10].C[Si:20](C)(C)Cl.[Na+]>>CC[C@H](C)[O:10][Si-:20](C)(C)(C)Cl.[Na+] 10=20
n_O > σ^*_C-C CC[C@H:21]([CH3:20])[O-:10].C[Si](C)(C)Cl.[Na+]>>CC[C@@H-:21][O:10][CH3:20].C[Si](C)(C)Cl.[Na+] 10=20;20,21=21
10589

---

[H:13][C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C@:1]([H:5])([C:7]([H:18])([H:19])[H:20])[O-:2].[H:21][C:9]([H:22])([H:23])[Si:6]([C:10]([H:24])([H:25])[H:26])([C:11]([H:27])([H:28])[H:29])[Cl:8].[Na+:12]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '18\tsigma\t7\t2')
n_O > p_Si CC[C@H](C)[O-:10].C[Si:20](C)(C)Cl.[Na+]>>CC[C@H](C)[O:10][Si-:20](C)(C)(C)Cl.[Na+] 10=20
n_O > σ^*_H-C [H:20][CH2:21][C@@H](CC)[O-:10].C[Si](C)(C)Cl.[Na+]>>[H:20][O:10][C@@H]([CH2-:21])CC.C[Si](C)(C)Cl.[Na+] 10=20;20,21=21
10589

---

[H:13][C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C@:1]([H:5])([C:7]([H:18])([H:19])[H:20])[O-:2].[H:21][C:9]([H:22])([H:23])[Si:6]([C:10]([H:24])([H:25])[H:26])([C:11]([H:27])([H:28])[H:29])[Cl:8].[Na+:12]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('1\tsigma\t2\t2', '6\tp\tNone\t0')
n_O > p_Si CC[C@H](C)[O-:10].C[Si:20](C)(C)Cl.[Na+]>>CC[C@H](C)[O:10][Si-:20](C)(C)(C)Cl.[Na+] 10=20
σ_C-O > p_Si CC[C@H:10](C)[O-:11].C[Si:20](C)(C)Cl.[Na+]>>CC[C@H:10](C)[Si-:20](C)(C)(C)Cl.[O:11].[Na+] 10,11=10,20
10589

---

[H:13][C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C@:1]([H:5])([C:7]([H:18])([H:19])[H:20])[O-:2].[H:21][C:9]([H:22])([H:23])[Si:6]([C:10]([H:24])([H:25])[H:26])([C:11]([H:27])([H:28])[H:29])[Cl:8].[Na+:12]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('8\tsp3\tNone\t2', '6\tp\tNone\t0')
n_O > p_Si CC[C@H](C)[O-:10].C[Si:20](C)(C)Cl.[Na+]>>CC[C@H](C)[O:10][Si-:20](C)(C)(C)Cl.[Na+] 10=20
n_Cl > p_Si CC[C@H](C)[O-].C[Si:20](C)(C)[Cl:10].[Na+]>>CC[C@H](C)[O-].C[Si-:20](=[Cl+:10])(C)C.[Na+] 10=20
10589

---

[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C@:5]([H:6])([C:7]([H:17])([H:18])[H:19])[O:8][Si-:1]([C:9]([H:20])([H:21])[H:22])([C:10]([H:23])([H:24])[H:25])([C:11]([H:26])([H:27])[H:28])[Cl:2]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('8\tsp3\tNone\t2', '1\tsigma\t2\t2')
σ_Si-Cl > σ^*_Si-Cl CC[C@H](C)O[Si-:20](C)(C)(C)[Cl:21]>>CC[C@H](C)O[Si:20](C)(C)C.[Cl-:21] 20,21=21
n_O > σ^*_Si-Cl CC[C@H](C)[O:10][Si-:20](C)(C)(C)[Cl:21]>>CC[C@H](C)[O+:10]=[Si-:20](C)(C)C.[Cl-:21] 10=20;20,21=21
10592

---

[H:19][C:7]#[C:9][C:1]([H:20])([H:21])[O:2][H:22].[H:10][C:3]([H:11])([H:12])[Si:6]([C:4]([H:13])([H:14])[H:15])([C:5]([H:16])([H:17])[H:18])[Cl:8]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_O > p_Si C[Si:20](C)(C)Cl.C#CC[OH:10]>>C[Si-:20](C)(C)([OH+:10]CC#C)Cl 10=20
n_O > σ^*_Si-C [CH3:21][Si:20](C)(C)Cl.C#CC[OH:10]>>[CH3-:21].C[Si:20](C)([OH+:10]CC#C)Cl 10=20;20,21=21
10595

---

[H:20][C:6]#[C:5][C:4]([H:18])([H:19])[O@@+:1]([H:2])[Si-:7]([C:8]([H:21])([H:22])[H:23])([C:9]([H:24])([H:25])[H:26])([C:10]([H:27])([H:28])[H:29])[Cl:11].[H:30][C:12]([H:31])([H:32])[C:13]([H:33])([H:34])[N:3]([C:14]([H:35])([H:36])[C:15]([H:37])([H:38])[H:39])[C:16]([H:40])([H:41])[C:17]([H:42])([H:43])[H:44]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tpi\t5\t2; 4\tsigma\t18\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC#C)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]CC#C)Cl 10=20;20,21=21
n_N > π^*_C#C > σ^*_C-H [H:23][CH:22]([C:21]#[CH:20])[O@@H+][Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H-:23].CC[N+:10](CC)(CC)[CH:20]=[C:21]=[CH:22][O@@H+][Si-](C)(C)(C)Cl 10=20;20,21=21,22;22,23=23
10598

---

[H:10020][C:10006]#[C:10005][C:10004]([H:10018])([H:10019])[O@@+:10001]([H:10002])[Si-:10007]([C:10008]([H:10021])([H:10022])[H:10023])([C:10009]([H:10024])([H:10025])[H:10026])([C:10010]([H:10027])([H:10028])[H:10029])[Cl:10011].[H:20][C:6]#[C:5][C:4]([H:18])([H:19])[O@@+:1]([H:2])[Si-:7]([C:8]([H:21])([H:22])[H:23])([C:9]([H:24])([H:25])[H:26])([C:10]([H:27])([H:28])[H:29])[Cl:11].[H:30][C:12]([H:31])([H:32])[C:13]([H:33])([H:34])[N:3]([C:14]([H:35])([H:36])[C:15]([H:37])([H:38])[H:39])[C:16]([H:40])([H:41])[C:17]([H:42])([H:43])[H:44]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10004\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](CC#C)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC.C[Si-](C)(C)([O@H+]CC#C)Cl>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O@H+]CC#C)Cl.C[Si-](C)(C)([O:21]CC#C)Cl 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@+:21](CC#C)[Si-](C)(C)(C)Cl.CCN(CC)CC.C[Si-](C)(C)([O@H+:10][CH2:11]C#C)Cl>>[H][O@+:10]([H:20])[Si-](C)(C)(C)Cl.CCN(CC)CC.C[Si-](C)(C)([O:21]CC#C)Cl.[CH2+:11]C#C 10,11=10,20;20,21=21
10600

---

[H:21][C:9]#[C:8][C:7]([H:19])([H:20])[O:6][Si-:1]([C:3]([H:10])([H:11])[H:12])([C:4]([H:13])([H:14])[H:15])([C:5]([H:16])([H:17])[H:18])[Cl:2]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '7\tsigma\t6\t2')
σ_Si-Cl > σ^*_Si-Cl C[Si-:20](C)(C)(OCC#C)[Cl:21]>>C[Si:20](C)(C)OCC#C.[Cl-:21] 20,21=21
σ_Si-Cl > σ^*_C-O C[Si-:10](C)(C)([O:21][CH2:20]C#C)[Cl:11]>>C[Si-:10](C)(C)([CH2:20]C#C)[O-:21].[Cl+:11] 10,11=10,20;20,21=21
10601

---

[H:21][C:9]#[C:8][C:7]([H:19])([H:20])[O:6][Si-:1]([C:3]([H:10])([H:11])[H:12])([C:4]([H:13])([H:14])[H:15])([C:5]([H:16])([H:17])[H:18])[Cl:2]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('9\tpi\t8\t2; 7\tsigma\t19\t2', '1\tsigma\t2\t2')
σ_Si-Cl > σ^*_Si-Cl C[Si-:20](C)(C)(OCC#C)[Cl:21]>>C[Si:20](C)(C)OCC#C.[Cl-:21] 20,21=21
σ_C-H > π_C#C > σ^*_Si-Cl [H:13][CH:12]([C:11]#[CH:10])O[Si-:20](C)(C)(C)[Cl:21]>>[H+:13].C[Si-:20]1([CH:10]=[C:11]=[CH:12]O1)(C)C.[Cl-:21] 10,11=10,20;12,13=11,12;20,21=21
10601

---

[H:20][C:6]#[C:5][C:4]([H:18])([H:19])[O@+:1]([H:2])[Si-:7]([C:8]([H:21])([H:22])[H:23])([C:9]([H:24])([H:25])[H:26])([C:10]([H:27])([H:28])[H:29])[Cl:11].[H:30][C:12]([H:31])([H:32])[C:13]([H:33])([H:34])[N:3]([C:14]([H:35])([H:36])[C:15]([H:37])([H:38])[H:39])[C:16]([H:40])([H:41])[C:17]([H:42])([H:43])[H:44]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tsigma\t4\t2; 1\tsigma\t7\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC#C)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]CC#C)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_O-Si [H:20][CH:21](C#C)[O@H+:22][Si-:23](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-2:23](C)(C)Cl.C#C[CH:21]=[OH+:22] 10=20;20,21=21,22;22,23=23
10604

---

[H:20][C:6]#[C:5][C:4]([H:18])([H:19])[O@+:1]([H:2])[Si-:7]([C:8]([H:21])([H:22])[H:23])([C:9]([H:24])([H:25])[H:26])([C:10]([H:27])([H:28])[H:29])[Cl:11].[H:30][C:12]([H:31])([H:32])[C:13]([H:33])([H:34])[N:3]([C:14]([H:35])([H:36])[C:15]([H:37])([H:38])[H:39])[C:16]([H:40])([H:41])[C:17]([H:42])([H:43])[H:44]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC#C)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]CC#C)Cl 10=20;20,21=21
n_N > σ^*_C-O CC[N:10](CC)CC.C[Si-](C)(C)([O@@H+:21][CH2:20]C#C)Cl>>CC[N+:10](CC)(CC)[CH2:20]C#C.C[Si-](C)(C)([OH:21])Cl 10=20;20,21=21
10604

---

[H:20][C:6]#[C:5][C:4]([H:18])([H:19])[O@+:1]([H:2])[Si-:7]([C:8]([H:21])([H:22])[H:23])([C:9]([H:24])([H:25])[H:26])([C:10]([H:27])([H:28])[H:29])[Cl:11].[H:30][C:12]([H:31])([H:32])[C:13]([H:33])([H:34])[N:3]([C:14]([H:35])([H:36])[C:15]([H:37])([H:38])[H:39])[C:16]([H:40])([H:41])[C:17]([H:42])([H:43])[H:44]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t5\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC#C)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]CC#C)Cl 10=20;20,21=21
n_N > σ^*_H-O > σ^*_C-C [H:20][O@@+:21]([CH2:22][C:23]#C)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O+:21]=[CH2:22])Cl.C#[C-:23] 10=20;20,21=21,22;22,23=23
10604

---

[H:20][C:6]#[C:5][C:4]([H:18])([H:19])[O@+:1]([H:2])[Si-:7]([C:8]([H:21])([H:22])[H:23])([C:9]([H:24])([H:25])[H:26])([C:10]([H:27])([H:28])[H:29])[Cl:11].[H:30][C:12]([H:31])([H:32])[C:13]([H:33])([H:34])[N:3]([C:14]([H:35])([H:36])[C:15]([H:37])([H:38])[H:39])[C:16]([H:40])([H:41])[C:17]([H:42])([H:43])[H:44]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 7\tsigma\t11\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC#C)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]CC#C)Cl 10=20;20,21=21
n_N > σ^*_H-O > σ^*_Si-Cl [H:20][O@@+:21](CC#C)[Si-:22](C)(C)(C)[Cl:23].CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-:22](=[O+:21]CC#C)(C)C.[Cl-:23] 10=20;20,21=21,22;22,23=23
10604

---

[H:20][C:6]#[C:5][C:4]([H:18])([H:19])[O@+:1]([H:2])[Si-:7]([C:8]([H:21])([H:22])[H:23])([C:9]([H:24])([H:25])[H:26])([C:10]([H:27])([H:28])[H:29])[Cl:11].[H:30][C:12]([H:31])([H:32])[C:13]([H:33])([H:34])[N:3]([C:14]([H:35])([H:36])[C:15]([H:37])([H:38])[H:39])[C:16]([H:40])([H:41])[C:17]([H:42])([H:43])[H:44]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t30\t2')
n_N > σ^*_H-O [H:20][O@@+:21](CC#C)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]CC#C)Cl 10=20;20,21=21
n_N > σ^*_C-H [H:21][CH2:20]C[N:10](CC)CC.C[Si-](C)(C)([O@@H+]CC#C)Cl>>[H-:21].CC[N+:10]1([CH2:20]C1)CC.C[Si-](C)(C)([O@@H+]CC#C)Cl 10=20;20,21=21
10604

---

[H:14][C:4](=[C:1]([C:3]([H:11])([H:12])[H:13])[O-:2])[H:15].[H:16][C:5]([H:17])([H:18])[Si:6]([C:7]([H:19])([H:20])[H:21])([C:9]([H:22])([H:23])[H:24])[Cl:8].[Na+:10]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > p_Si CC(=C)[O-:10].C[Si:20](C)(C)Cl.[Na+]>>CC(=C)[O:10][Si-:20](C)(C)(C)Cl.[Na+] 10=20
n_O > σ^*_C-Si CC(=C)[O-:10].[CH3:20][Si:21](C)(C)Cl.[Na+]>>CC(=C)[O:10][CH3:20].C[Si-:21](C)Cl.[Na+] 10=20;20,21=21
10607

---

[H:14][C:4](=[C:1]([C:3]([H:11])([H:12])[H:13])[O-:2])[H:15].[H:16][C:5]([H:17])([H:18])[Si:6]([C:7]([H:19])([H:20])[H:21])([C:9]([H:22])([H:23])[H:24])[Cl:8].[Na+:10]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('8\tsp3\tNone\t2', '6\tp\tNone\t0')
n_O > p_Si CC(=C)[O-:10].C[Si:20](C)(C)Cl.[Na+]>>CC(=C)[O:10][Si-:20](C)(C)(C)Cl.[Na+] 10=20
n_Cl > p_Si CC(=C)[O-].C[Si:20](C)(C)[Cl:10].[Na+]>>CC(=C)[O-].C[Si-:20](=[Cl+:10])(C)C.[Na+] 10=20
10607

---

[H:13][C:5](=[C:4]([C:3]([H:10])([H:11])[H:12])[O:6][Si-:1]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[H:20])([C:9]([H:21])([H:22])[H:23])[Cl:2])[H:14]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '3\tsigma\t10\t2')
σ_Si-Cl > σ^*_Si-Cl CC(=C)O[Si-:20](C)(C)(C)[Cl:21]>>CC(=C)O[Si:20](C)(C)C.[Cl-:21] 20,21=21
σ_Si-Cl > σ^*_C-H [H:21][CH2:20]C(=C)O[Si-:10](C)(C)(C)[Cl:11]>>[H-:21].C[Si-:10]1([CH2:20]C(=C)O1)(C)C.[Cl+:11] 10,11=10,20;20,21=21
10610

---

[H:13][C:5](=[C:4]([C:3]([H:10])([H:11])[H:12])[O:6][Si-:1]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[H:20])([C:9]([H:21])([H:22])[H:23])[Cl:2])[H:14]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '13\tsigma\t5\t2; 4\tsigma\t3\t2')
σ_Si-Cl > σ^*_Si-Cl CC(=C)O[Si-:20](C)(C)(C)[Cl:21]>>CC(=C)O[Si:20](C)(C)C.[Cl-:21] 20,21=21
σ_Si-Cl > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[C:22]([CH3:23])O[Si-:10](C)(C)(C)[Cl:11]>>[H:20][Si-:10](C)(C)(C)O[C:22]#[CH:21].[CH3-:23].[Cl+:11] 10,11=10,20;20,21=21,22;22,23=23
10610

---

[H:13][C:5](=[C:4]([C:3]([H:10])([H:11])[H:12])[O:6][Si-:1]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[H:20])([C:9]([H:21])([H:22])[H:23])[Cl:2])[H:14]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('5\tsigma\t13\t2', '1\tsigma\t2\t2')
σ_Si-Cl > σ^*_Si-Cl CC(=C)O[Si-:20](C)(C)(C)[Cl:21]>>CC(=C)O[Si:20](C)(C)C.[Cl-:21] 20,21=21
σ_C-H > σ^*_Si-Cl [H:11][CH:10]=C(C)O[Si-:20](C)(C)(C)[Cl:21]>>[H+:11].CC1=[CH:10][Si-:20](O1)(C)(C)C.[Cl-:21] 10,11=10,20;20,21=21
10610

---

[H:14][C-:3]([H:15])[C:1]([C:4]([H:11])([H:12])[H:13])[O-:2].[H:16][C:5]([H:17])([H:18])[Si:6]([C:7]([H:19])([H:20])[H:21])([C:9]([H:22])([H:23])[H:24])[Cl:8].[Na+:10]
('2\tsigma\t1\t2; 3\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsigma\t1\t2; 3\tsp3\tNone\t2', '19\tsigma\t7\t2; 6\tsigma\t5\t2')
n_C > σ_O-C > p_Si C[C:11]([CH2-:12])[O-:10].C[Si:20](C)(C)Cl.[Na+]>>C[C:11]=[CH2:12].C[Si-:20](C)(C)([O-:10])Cl.[Na+] 10,11=10,20;12=11
n_C > σ_O-C > σ^*_H-C > σ^*_Si-C [H:20][CH2:21][Si:22]([CH3:23])(C)Cl.C[C:11]([CH2-:12])[O-:10].[Na+]>>[H:20][O-:10].[CH3-:23].C[C:11]=[CH2:12].C[Si:22](=[CH2:21])Cl.[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
10613

---

[H:10014][C-:10003]([H:10015])[C:10001]([C:10004]([H:10011])([H:10012])[H:10013])[O-:10002].[H:14][C-:3]([H:15])[C:1]([C:4]([H:11])([H:12])[H:13])[O-:2].[H:16][C:5]([H:17])([H:18])[Si:6]([C:7]([H:19])([H:20])[H:21])([C:9]([H:22])([H:23])[H:24])[Cl:8].[Na+:10]
('2\tsigma\t1\t2; 3\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsigma\t1\t2; 3\tsp3\tNone\t2', '10011\tsigma\t10004\t2; 10001\tsigma\t10003\t2')
n_C > σ_O-C > p_Si C[C]([CH2-])[O-].C[C:11]([CH2-:12])[O-:10].C[Si:20](C)(C)Cl.[Na+]>>C[C:11]=[CH2:12].C[C]([CH2-])[O-].C[Si-:20](C)(C)([O-:10])Cl.[Na+] 10,11=10,20;12=11
n_C > σ_O-C > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C:22]([CH2-:23])[O-].C[C:11]([CH2-:12])[O-:10].C[Si](C)(C)Cl.[Na+]>>[H:20][O-:10].[CH2-2:23].C[C:11]=[CH2:12].C[Si](C)(C)Cl.[CH2:21]=[C:22][O-].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
10614

---

[H:10014][C-:10003]([H:10015])[C:10001]([C:10004]([H:10011])([H:10012])[H:10013])[O-:10002].[H:14][C-:3]([H:15])[C:1]([C:4]([H:11])([H:12])[H:13])[O-:2].[H:16][C:5]([H:17])([H:18])[Si:6]([C:7]([H:19])([H:20])[H:21])([C:9]([H:22])([H:23])[H:24])[Cl:8].[Na+:10]
('2\tsigma\t1\t2; 3\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsigma\t1\t2; 3\tsp3\tNone\t2', '10014\tsigma\t10003\t2; 10001\tsigma\t10002\t2')
n_C > σ_O-C > p_Si C[C]([CH2-])[O-].C[C:11]([CH2-:12])[O-:10].C[Si:20](C)(C)Cl.[Na+]>>C[C:11]=[CH2:12].C[C]([CH2-])[O-].C[Si-:20](C)(C)([O-:10])Cl.[Na+] 10,11=10,20;12=11
n_C > σ_O-C > σ^*_H-C > σ^*_C-O [H:20][CH-:21][C:22](C)[O-:23].C[C:11]([CH2-:12])[O-:10].C[Si](C)(C)Cl.[Na+]>>[H:20][O-:10].C[C:11]=[CH2:12].C[C:22]=[CH-:21].C[Si](C)(C)Cl.[O-2:23].[Na+] 10,11=10,20;12=11;20,21=21,22;22,23=23
10614

---

[H:13][C:5](=[C:4]([C:3]([H:10])([H:11])[H:12])[O:6][Si-:1]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[H:20])([C:9]([H:21])([H:22])[H:23])[Cl:2])[H:14]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '6\tsigma\t4\t2')
σ_Si-Cl > σ^*_Si-Cl CC(=C)O[Si-:20](C)(C)(C)[Cl:21]>>CC(=C)O[Si:20](C)(C)C.[Cl-:21] 20,21=21
σ_Si-Cl > σ^*_O-C C[C:21](=C)[O:20][Si-:10](C)(C)(C)[Cl:11]>>C[C-:21]=C.C[Si-:10](=[O:20])(C)C.[Cl+:11] 10,11=10,20;20,21=21
10616

---

[H:10013][C:10005](=[C:10004]([C:10003]([H:10010])([H:10011])[H:10012])[O:10006][Si-:10001]([C:10007]([H:10015])([H:10016])[H:10017])([C:10008]([H:10018])([H:10019])[H:10020])([C:10009]([H:10021])([H:10022])[H:10023])[Cl:10002])[H:10014].[H:13][C:5](=[C:4]([C:3]([H:10])([H:11])[H:12])[O:6][Si-:1]([C:7]([H:15])([H:16])[H:17])([C:8]([H:18])([H:19])[H:20])([C:9]([H:21])([H:22])[H:23])[Cl:2])[H:14]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '10018\tsigma\t10008\t2; 10001\tsigma\t10007\t2')
σ_Si-Cl > σ^*_Si-Cl CC(=C)O[Si-](C)(C)(C)Cl.CC(=C)O[Si-:20](C)(C)(C)[Cl:21]>>CC(=C)O[Si:20](C)(C)C.CC(=C)O[Si-](C)(C)(C)Cl.[Cl-:21] 20,21=21
σ_Si-Cl > σ^*_H-C > σ^*_Si-C [H:20][CH2:21][Si-:22]([CH3:23])(C)(OC(=C)C)Cl.CC(=C)O[Si-:10](C)(C)(C)[Cl:11]>>[H:20][Si-:10](C)(C)(C)OC(=C)C.[CH3-:23].CC(=C)O[Si-:22](=[CH2:21])(C)Cl.[Cl+:11] 10,11=10,20;20,21=21,22;22,23=23
10617

---

[H:22][C:7]1=[C:9]([C:10](=[C:1]([C:11](=[C:12]1[H:26])[H:25])[O:2][H:27])[H:24])[H:23].[H:13][C:3]([H:14])([H:15])[Si:6]([C:4]([H:16])([H:17])[H:18])([C:5]([H:19])([H:20])[H:21])[Cl:8]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '6\tsigma\t3\t2')
n_O > p_Si C[Si:20](C)(C)Cl.C1=CC=C(C=C1)[OH:10]>>C[Si-:20](C)(C)([OH+:10]C1=CC=CC=C1)Cl 10=20
n_O > σ^*_Si-C [CH3:21][Si:20](C)(C)Cl.C1=CC=C(C=C1)[OH:10]>>[CH3-:21].C[Si:20](C)([OH+:10]C1=CC=CC=C1)Cl 10=20;20,21=21
10619

---

[H:22][C:7]1=[C:9]([C:10](=[C:1]([C:11](=[C:12]1[H:26])[H:25])[O:2][H:27])[H:24])[H:23].[H:13][C:3]([H:14])([H:15])[Si:6]([C:4]([H:16])([H:17])[H:18])([C:5]([H:19])([H:20])[H:21])[Cl:8]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '22\tsigma\t7\t2; 9\tsigma\t10\t2')
n_O > p_Si C[Si:20](C)(C)Cl.C1=CC=C(C=C1)[OH:10]>>C[Si-:20](C)(C)([OH+:10]C1=CC=CC=C1)Cl 10=20
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C(C=C1)[OH:10].C[Si](C)(C)Cl>>[H:20][OH+:10]C(=[CH-:23])C=C[C:21]#[CH:22].C[Si](C)(C)Cl 10=20;20,21=21,22;22,23=23
10619

---

[H:22][C:7]1=[C:9]([C:10](=[C:1]([C:11](=[C:12]1[H:26])[H:25])[O:2][H:27])[H:24])[H:23].[H:13][C:3]([H:14])([H:15])[Si:6]([C:4]([H:16])([H:17])[H:18])([C:5]([H:19])([H:20])[H:21])[Cl:8]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('7\tsigma\t22\t2', '6\tp\tNone\t0')
n_O > p_Si C[Si:20](C)(C)Cl.C1=CC=C(C=C1)[OH:10]>>C[Si-:20](C)(C)([OH+:10]C1=CC=CC=C1)Cl 10=20
σ_C-H > p_Si [H:11][C:10]1=CC=C(C=C1)O.C[Si:20](C)(C)Cl>>[H+:11].C[Si-:20](C)(C)([C:10]1=CC=C(C=C1)O)Cl 10,11=10,20
10619

---

[H:22][C:7]1=[C:9]([C:10](=[C:1]([C:11](=[C:12]1[H:26])[H:25])[O:2][H:27])[H:24])[H:23].[H:13][C:3]([H:14])([H:15])[Si:6]([C:4]([H:16])([H:17])[H:18])([C:5]([H:19])([H:20])[H:21])[Cl:8]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('10\tpi\t1\t2; 2\tsigma\t27\t2', '6\tp\tNone\t0')
n_O > p_Si C[Si:20](C)(C)Cl.C1=CC=C(C=C1)[OH:10]>>C[Si-:20](C)(C)([OH+:10]C1=CC=CC=C1)Cl 10=20
σ_O-H > π_C=C > p_Si [H:13][O:12][C:11]1=[CH:10]C=CC=C1.C[Si:20](C)(C)Cl>>[H+:13].C[Si-:20](C)(C)([CH:10]1C=CC=C[C:11]1=[O:12])Cl 10,11=10,20;12,13=11,12
10619

---

[H:10022][C:10007]1=[C:10009]([C:10010](=[C:10001]([C:10011](=[C:10012]1[H:10026])[H:10025])[O:10002][H:10027])[H:10024])[H:10023].[H:22][C:7]1=[C:9]([C:10](=[C:1]([C:11](=[C:12]1[H:26])[H:25])[O:2][H:27])[H:24])[H:23].[H:13][C:3]([H:14])([H:15])[Si:6]([C:4]([H:16])([H:17])[H:18])([C:5]([H:19])([H:20])[H:21])[Cl:8]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '10002\tsigma\t10027\t2')
n_O > p_Si C[Si:20](C)(C)Cl.C1=CC=C(C=C1)O.C1=CC=C(C=C1)[OH:10]>>C[Si-:20](C)(C)([OH+:10]C1=CC=CC=C1)Cl.C1=CC=C(C=C1)O 10=20
n_O > σ^*_O-H [H:21][O:20]C1=CC=CC=C1.C[Si](C)(C)Cl.C1=CC=C(C=C1)[OH:10]>>[H-:21].C[Si](C)(C)Cl.C1=CC=C(C=C1)[OH+:10][O:20]C2=CC=CC=C2 10=20;20,21=21
10620

---

[H:23][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:22])[H:21])[O@@+:1]([H:2])[Si-:10]([C:11]([H:26])([H:27])[H:28])([C:12]([H:29])([H:30])[H:31])([C:13]([H:32])([H:33])[H:34])[Cl:14])[H:25])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([H:39])[N:3]([C:17]([H:40])([H:41])[C:18]([H:42])([H:43])[H:44])[C:19]([H:45])([H:46])[C:20]([H:47])([H:48])[H:49]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tpi\t4\t2; 1\tsigma\t2\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]c1ccccc1)Cl 10=20;20,21=21
n_N > π^*_C-C > σ^*_O-H [H:23][O@+:22]([c:21]1[cH:20]cccc1)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H-:23].CC[N+:10]([cH:20]=cc=cc=[c:21]=[O+:22][Si-](C)(C)(C)Cl)(CC)CC 10=20;20,21=21,22;22,23=23
10622

---

[H:23][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:22])[H:21])[O@@+:1]([H:2])[Si-:10]([C:11]([H:26])([H:27])[H:28])([C:12]([H:29])([H:30])[H:31])([C:13]([H:32])([H:33])[H:34])[Cl:14])[H:25])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([H:39])[N:3]([C:17]([H:40])([H:41])[C:18]([H:42])([H:43])[H:44])[C:19]([H:45])([H:46])[C:20]([H:47])([H:48])[H:49]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tpi\t6\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]c1ccccc1)Cl 10=20;20,21=21
n_N > π^*_C-C CC[N:10](CC)CC.C[Si-](C)(C)([O@H+]c1ccc[cH:21][cH:20]1)Cl>>[cH-:21]=cc=cc(=[cH:20][N+:10](CC)(CC)CC)[O@@H+][Si-](C)(C)(C)Cl 10=20;20,21=21
10622

---

[H:23][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:22])[H:21])[O@@+:1]([H:2])[Si-:10]([C:11]([H:26])([H:27])[H:28])([C:12]([H:29])([H:30])[H:31])([C:13]([H:32])([H:33])[H:34])[Cl:14])[H:25])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([H:39])[N:3]([C:17]([H:40])([H:41])[C:18]([H:42])([H:43])[H:44])[C:19]([H:45])([H:46])[C:20]([H:47])([H:48])[H:49]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '35\tsigma\t15\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]c1ccccc1)Cl 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH2:21]C[N:10](CC)CC.C[Si-](C)(C)([O@H+]c1ccccc1)Cl>>[H:20][N+:10](CC)(CC)C[CH2-:21].C[Si-](C)(C)([O@H+]c1ccccc1)Cl 10=20;20,21=21
10622

---

[H:23][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:22])[H:21])[O@@+:1]([H:2])[Si-:10]([C:11]([H:26])([H:27])[H:28])([C:12]([H:29])([H:30])[H:31])([C:13]([H:32])([H:33])[H:34])[Cl:14])[H:25])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([H:39])[N:3]([C:17]([H:40])([H:41])[C:18]([H:42])([H:43])[H:44])[C:19]([H:45])([H:46])[C:20]([H:47])([H:48])[H:49]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('38\tsigma\t16\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@+:21](c1ccccc1)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]c1ccccc1)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)N(CC)CC.[H:20][O@+:21](c1ccccc1)[Si-](C)(C)(C)Cl>>[H:20][H:10].CCN(CC)[CH+:11]C.C[Si-](C)(C)([O:21]c1ccccc1)Cl 10,11=10,20;20,21=21
10622

---

[H:24][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:23])[H:22])[O:6][Si-:1]([C:3]([H:13])([H:14])[H:15])([C:4]([H:16])([H:17])[H:18])([C:5]([H:19])([H:20])[H:21])[Cl:2])[H:26])[H:25]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '7\tsigma\t8\t2')
σ_Si-Cl > σ^*_Si-Cl C[Si-:20](C)(C)(Oc1ccccc1)[Cl:21]>>C[Si:20](C)(C)Oc1ccccc1.[Cl-:21] 20,21=21
σ_Si-Cl > σ^*_C:C C[Si-:10](C)(C)(O[c:20]1cccc[cH:21]1)[Cl:11]>>C[Si-:10]1([c:20]2([cH-:21]cccc2)O1)(C)C.[Cl+:11] 10,11=10,20;20,21=21
10625

---

[H:24][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:23])[H:22])[O:6][Si-:1]([C:3]([H:13])([H:14])[H:15])([C:4]([H:16])([H:17])[H:18])([C:5]([H:19])([H:20])[H:21])[Cl:2])[H:26])[H:25]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('8\tsigma\t22\t2', '1\tsigma\t2\t2')
σ_Si-Cl > σ^*_Si-Cl C[Si-:20](C)(C)(Oc1ccccc1)[Cl:21]>>C[Si:20](C)(C)Oc1ccccc1.[Cl-:21] 20,21=21
σ_C-H > σ^*_Si-Cl [H:11][c:10]1ccccc1O[Si-:20](C)(C)(C)[Cl:21]>>[H+:11].C[Si-:20]1([c:10]2ccccc2O1)(C)C.[Cl-:21] 10,11=10,20;20,21=21
10625

---

[H:10024][c:10010]1[c:10011]([c:10012]([c:10007]([c:10008]([c:10009]1[H:10023])[H:10022])[O:10006][Si-:10001]([C:10003]([H:10013])([H:10014])[H:10015])([C:10004]([H:10016])([H:10017])[H:10018])([C:10005]([H:10019])([H:10020])[H:10021])[Cl:10002])[H:10026])[H:10025].[H:24][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:23])[H:22])[O:6][Si-:1]([C:3]([H:13])([H:14])[H:15])([C:4]([H:16])([H:17])[H:18])([C:5]([H:19])([H:20])[H:21])[Cl:2])[H:26])[H:25]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '10013\tsigma\t10003\t2; 10001\tsigma\t10006\t2')
σ_Si-Cl > σ^*_Si-Cl C[Si-](C)(C)(Oc1ccccc1)Cl.C[Si-:20](C)(C)(Oc1ccccc1)[Cl:21]>>C[Si:20](C)(C)Oc1ccccc1.C[Si-](C)(C)(Oc1ccccc1)Cl.[Cl-:21] 20,21=21
σ_Si-Cl > σ^*_H-C > σ^*_Si-O [H:20][CH2:21][Si-:22](C)(C)([O:23]c1ccccc1)Cl.C[Si-:10](C)(C)(Oc1ccccc1)[Cl:11]>>[H:20][Si-:10](C)(C)(C)Oc1ccccc1.C[Si-:22](=[CH2:21])(C)Cl.c1ccc(cc1)[O-:23].[Cl+:11] 10,11=10,20;20,21=21,22;22,23=23
10626

---

[H:10024][c:10010]1[c:10011]([c:10012]([c:10007]([c:10008]([c:10009]1[H:10023])[H:10022])[O:10006][Si-:10001]([C:10003]([H:10013])([H:10014])[H:10015])([C:10004]([H:10016])([H:10017])[H:10018])([C:10005]([H:10019])([H:10020])[H:10021])[Cl:10002])[H:10026])[H:10025].[H:24][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:23])[H:22])[O:6][Si-:1]([C:3]([H:13])([H:14])[H:15])([C:4]([H:16])([H:17])[H:18])([C:5]([H:19])([H:20])[H:21])[Cl:2])[H:26])[H:25]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '10002\tsigma\t10001\t2')
σ_Si-Cl > σ^*_Si-Cl C[Si-](C)(C)(Oc1ccccc1)Cl.C[Si-:20](C)(C)(Oc1ccccc1)[Cl:21]>>C[Si:20](C)(C)Oc1ccccc1.C[Si-](C)(C)(Oc1ccccc1)Cl.[Cl-:21] 20,21=21
σ_Si-Cl > σ^*_Cl-Si C[Si-:21](C)(C)(Oc1ccccc1)[Cl:20].C[Si-:10](C)(C)(Oc1ccccc1)[Cl:11]>>C[Si-2:21](C)(C)Oc1ccccc1.C[Si-:10](C)(C)(Oc1ccccc1)[Cl:20].[Cl+:11] 10,11=10,20;20,21=21
10626

---

[H:10024][c:10010]1[c:10011]([c:10012]([c:10007]([c:10008]([c:10009]1[H:10023])[H:10022])[O:10006][Si-:10001]([C:10003]([H:10013])([H:10014])[H:10015])([C:10004]([H:10016])([H:10017])[H:10018])([C:10005]([H:10019])([H:10020])[H:10021])[Cl:10002])[H:10026])[H:10025].[H:24][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:23])[H:22])[O:6][Si-:1]([C:3]([H:13])([H:14])[H:15])([C:4]([H:16])([H:17])[H:18])([C:5]([H:19])([H:20])[H:21])[Cl:2])[H:26])[H:25]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('10001\tsigma\t10006\t2', '1\tsigma\t2\t2')
σ_Si-Cl > σ^*_Si-Cl C[Si-](C)(C)(Oc1ccccc1)Cl.C[Si-:20](C)(C)(Oc1ccccc1)[Cl:21]>>C[Si:20](C)(C)Oc1ccccc1.C[Si-](C)(C)(Oc1ccccc1)Cl.[Cl-:21] 20,21=21
σ_Si-O > σ^*_Si-Cl C[Si-:10](C)(C)([O:11]c1ccccc1)Cl.C[Si-:20](C)(C)(Oc1ccccc1)[Cl:21]>>C[Si-:20](C)(C)(Oc1ccccc1)[Si-:10](C)(C)(C)Cl.c1ccc(cc1)[O+:11].[Cl-:21] 10,11=10,20;20,21=21
10627

---

[H:23][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:22])[H:21])[O@+:1]([H:2])[Si-:10]([C:11]([H:26])([H:27])[H:28])([C:12]([H:29])([H:30])[H:31])([C:13]([H:32])([H:33])[H:34])[Cl:14])[H:25])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([H:39])[N:3]([C:17]([H:40])([H:41])[C:18]([H:42])([H:43])[H:44])[C:19]([H:45])([H:46])[C:20]([H:47])([H:48])[H:49]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '29\tsigma\t12\t2; 10\tsigma\t11\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]c1ccccc1)Cl 10=20;20,21=21
n_N > σ^*_H-C > σ^*_Si-C [H:20][CH2:21][Si-:22]([CH3:23])(C)([O@@H+]c1ccccc1)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.[CH3-:23].C[Si-:22](=[CH2:21])([O@@H+]c1ccccc1)Cl 10=20;20,21=21,22;22,23=23
10628

---

[H:23][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:22])[H:21])[O@+:1]([H:2])[Si-:10]([C:11]([H:26])([H:27])[H:28])([C:12]([H:29])([H:30])[H:31])([C:13]([H:32])([H:33])[H:34])[Cl:14])[H:25])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([H:39])[N:3]([C:17]([H:40])([H:41])[C:18]([H:42])([H:43])[H:44])[C:19]([H:45])([H:46])[C:20]([H:47])([H:48])[H:49]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t9\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]c1ccccc1)Cl 10=20;20,21=21
σ_C:C > σ^*_H-O [H:20][O@@+:21](c1[cH:11][cH:10]ccc1)[Si-](C)(C)(C)Cl.CCN(CC)CC>>[H:20][cH:10]1cccc([cH+:11]1)[O:21][Si-](C)(C)(C)Cl.CCN(CC)CC 10,11=10,20;20,21=21
10628

---

[H:23][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:22])[H:21])[O@+:1]([H:2])[Si-:10]([C:11]([H:26])([H:27])[H:28])([C:12]([H:29])([H:30])[H:31])([C:13]([H:32])([H:33])[H:34])[Cl:14])[H:25])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([H:39])[N:3]([C:17]([H:40])([H:41])[C:18]([H:42])([H:43])[H:44])[C:19]([H:45])([H:46])[C:20]([H:47])([H:48])[H:49]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('22\tsigma\t6\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]c1ccccc1)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1cccc(c1)[O@+:21]([H:20])[Si-](C)(C)(C)Cl.CCN(CC)CC>>[H:10][H:20].CCN(CC)CC.C[Si-](C)(C)([O:21]c1ccc[c+:11]c1)Cl 10,11=10,20;20,21=21
10628

---

[H:23][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:22])[H:21])[O@+:1]([H:2])[Si-:10]([C:11]([H:26])([H:27])[H:28])([C:12]([H:29])([H:30])[H:31])([C:13]([H:32])([H:33])[H:34])[Cl:14])[H:25])[H:24].[H:35][C:15]([H:36])([H:37])[C:16]([H:38])([H:39])[N:3]([C:17]([H:40])([H:41])[C:18]([H:42])([H:43])[H:44])[C:19]([H:45])([H:46])[C:20]([H:47])([H:48])[H:49]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('23\tsigma\t7\t2', '2\tsigma\t1\t2')
n_N > σ^*_H-O [H:20][O@@+:21](c1ccccc1)[Si-](C)(C)(C)Cl.CC[N:10](CC)CC>>[H:20][N+:10](CC)(CC)CC.C[Si-](C)(C)([O:21]c1ccccc1)Cl 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][c:11]1ccc(cc1)[O@+:21]([H:20])[Si-](C)(C)(C)Cl.CCN(CC)CC>>[H:10][H:20].CCN(CC)CC.C[Si-](C)(C)([O:21]c1cc[c+:11]cc1)Cl 10,11=10,20;20,21=21
10628

---

[H:23][C:7]1=[C:9]([C:10](=[C:1]([C:11](=[C:12]1[H:27])[H:26])[O-:2])[H:25])[H:24].[H:14][C:3]([H:15])([H:16])[Si:6]([C:4]([H:17])([H:18])[H:19])([C:5]([H:20])([H:21])[H:22])[Cl:8].[Na+:13]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '23\tsigma\t7\t2; 9\tsigma\t10\t2')
n_O > p_Si C[Si:20](C)(C)Cl.C1=CC=C(C=C1)[O-:10].[Na+]>>C[Si-:20](C)(C)([O:10]C1=CC=CC=C1)Cl.[Na+] 10=20
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C(C=C1)[O-:10].C[Si](C)(C)Cl.[Na+]>>[H:20][O:10]C(=[CH-:23])C=C[C:21]#[CH:22].C[Si](C)(C)Cl.[Na+] 10=20;20,21=21,22;22,23=23
10631

---

[H:23][C:7]1=[C:9]([C:10](=[C:1]([C:11](=[C:12]1[H:27])[H:26])[O-:2])[H:25])[H:24].[H:14][C:3]([H:15])([H:16])[Si:6]([C:4]([H:17])([H:18])[H:19])([C:5]([H:20])([H:21])[H:22])[Cl:8].[Na+:13]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '11\tsigma\t1\t2')
n_O > p_Si C[Si:20](C)(C)Cl.C1=CC=C(C=C1)[O-:10].[Na+]>>C[Si-:20](C)(C)([O:10]C1=CC=CC=C1)Cl.[Na+] 10=20
n_O > σ^*_C-C C[Si](C)(C)Cl.C1=CC=[C:21]([CH:20]=C1)[O-:10].[Na+]>>C[Si](C)(C)Cl.C1=CC=[C-:21][O:10][CH:20]=C1.[Na+] 10=20;20,21=21
10631

---

[H:23][C:7]1=[C:9]([C:10](=[C:1]([C:11](=[C:12]1[H:27])[H:26])[O-:2])[H:25])[H:24].[H:14][C:3]([H:15])([H:16])[Si:6]([C:4]([H:17])([H:18])[H:19])([C:5]([H:20])([H:21])[H:22])[Cl:8].[Na+:13]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '27\tsigma\t12\t2; 11\tsigma\t26\t2')
n_O > p_Si C[Si:20](C)(C)Cl.C1=CC=C(C=C1)[O-:10].[Na+]>>C[Si-:20](C)(C)([O:10]C1=CC=CC=C1)Cl.[Na+] 10=20
n_O > σ^*_H-C > σ^*_C-H [H:20][C:21]1=[C:22](C(=CC=C1)[O-:10])[H:23].C[Si](C)(C)Cl.[Na+]>>[H-:23].[H:20][O:10]C1=CC=C[C:21]#[C:22]1.C[Si](C)(C)Cl.[Na+] 10=20;20,21=21,22;22,23=23
10631

---

[H:23][C:7]1=[C:9]([C:10](=[C:1]([C:11](=[C:12]1[H:27])[H:26])[O-:2])[H:25])[H:24].[H:14][C:3]([H:15])([H:16])[Si:6]([C:4]([H:17])([H:18])[H:19])([C:5]([H:20])([H:21])[H:22])[Cl:8].[Na+:13]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('12\tpi\t11\t2; 1\tsigma\t2\t2', '6\tp\tNone\t0')
n_O > p_Si C[Si:20](C)(C)Cl.C1=CC=C(C=C1)[O-:10].[Na+]>>C[Si-:20](C)(C)([O:10]C1=CC=CC=C1)Cl.[Na+] 10=20
σ_C-O > π_C=C > p_Si C[Si:20](C)(C)Cl.C1=CC=[C:12]([CH:11]=[CH:10]1)[O-:13].[Na+]>>C[Si-:20](C)(C)([CH:10]1C=CC=[C:12]=[CH:11]1)Cl.[O:13].[Na+] 10,11=10,20;12,13=11,12
10631

---

[H:24][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:23])[H:22])[O:6][Si-:1]([C:3]([H:13])([H:14])[H:15])([C:4]([H:16])([H:17])[H:18])([C:5]([H:19])([H:20])[H:21])[Cl:2])[H:26])[H:25]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '8\tpi\t9\t2')
σ_Si-Cl > σ^*_Si-Cl C[Si-:20](C)(C)(Oc1ccccc1)[Cl:21]>>C[Si:20](C)(C)Oc1ccccc1.[Cl-:21] 20,21=21
σ_Si-Cl > π^*_C-C C[Si-:10](C)(C)(Oc1ccc[cH:21][cH:20]1)[Cl:11]>>[cH-:21]=cc=cc1[cH:20][Si-:10](O1)(C)(C)C.[Cl+:11] 10,11=10,20;20,21=21
10634

---

[H:24][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:23])[H:22])[O:6][Si-:1]([C:3]([H:13])([H:14])[H:15])([C:4]([H:16])([H:17])[H:18])([C:5]([H:19])([H:20])[H:21])[Cl:2])[H:26])[H:25]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '7\tpi\t12\t2; 11\tpi\t10\t2')
σ_Si-Cl > σ^*_Si-Cl C[Si-:20](C)(C)(Oc1ccccc1)[Cl:21]>>C[Si:20](C)(C)Oc1ccccc1.[Cl-:21] 20,21=21
σ_Si-Cl > π^*_C-C > π^*_C-C C[Si-:10](C)(C)(O[c:20]1[cH:21][cH:22][cH:23]cc1)[Cl:11]>>[cH-:23]=cc=[c:20]1O[Si-:10]1(C)(C)C.[cH:22]=[cH:21].[Cl+:11] 10,11=10,20;20,21=21,22;22,23=23
10634

---

[H:15]/[C:4](=[C:5](/[H:16])\[C:1]([H:17])([H:18])[O-:2])/[C:3]([H:12])([H:13])[H:14].[H:19][C:7]([H:20])([H:21])[Si:6]([C:9]([H:22])([H:23])[H:24])([C:10]([H:25])([H:26])[H:27])[Cl:8].[Na+:11]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '17\tsigma\t1\t2; 5\tpi\t4\t2')
n_O > p_Si C/C=C/C[O-:10].C[Si:20](C)(C)Cl.[Na+]>>C/C=C/C[O:10][Si-:20](C)(C)(C)Cl.[Na+] 10=20
n_O > σ^*_H-C > π^*_C=C [H:20][CH:21](/[CH:22]=[CH:23]/C)[O-:10].C[Si](C)(C)Cl.[Na+]>>[H:20][O:10][CH:21]=[CH:22][CH-:23]C.C[Si](C)(C)Cl.[Na+] 10=20;20,21=21,22;22,23=23
10637

---

[H:15]/[C:4](=[C:5](/[H:16])\[C:1]([H:17])([H:18])[O-:2])/[C:3]([H:12])([H:13])[H:14].[H:19][C:7]([H:20])([H:21])[Si:6]([C:9]([H:22])([H:23])[H:24])([C:10]([H:25])([H:26])[H:27])[Cl:8].[Na+:11]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '17\tsigma\t1\t2; 5\tsigma\t16\t2')
n_O > p_Si C/C=C/C[O-:10].C[Si:20](C)(C)Cl.[Na+]>>C/C=C/C[O:10][Si-:20](C)(C)(C)Cl.[Na+] 10=20
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21](/[C:22](=C/C)/[H:23])[O-:10].C[Si](C)(C)Cl.[Na+]>>[H-:23].[H:20][O:10][CH:21]=[C:22]=CC.C[Si](C)(C)Cl.[Na+] 10=20;20,21=21,22;22,23=23
10637

---

[H:15]/[C:4](=[C:5](/[H:16])\[C:1]([H:17])([H:18])[O-:2])/[C:3]([H:12])([H:13])[H:14].[H:19][C:7]([H:20])([H:21])[Si:6]([C:9]([H:22])([H:23])[H:24])([C:10]([H:25])([H:26])[H:27])[Cl:8].[Na+:11]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('2\tsp3\tNone\t2', '12\tsigma\t3\t2')
n_O > p_Si C/C=C/C[O-:10].C[Si:20](C)(C)Cl.[Na+]>>C/C=C/C[O:10][Si-:20](C)(C)(C)Cl.[Na+] 10=20
n_O > σ^*_H-C [H:20][CH2:21]/C=C/C[O-:10].C[Si](C)(C)Cl.[Na+]>>[H:20][O:10]C/C=C/[CH2-:21].C[Si](C)(C)Cl.[Na+] 10=20;20,21=21
10637

---

[H:15]/[C:4](=[C:5](/[H:16])\[C:1]([H:17])([H:18])[O-:2])/[C:3]([H:12])([H:13])[H:14].[H:19][C:7]([H:20])([H:21])[Si:6]([C:9]([H:22])([H:23])[H:24])([C:10]([H:25])([H:26])[H:27])[Cl:8].[Na+:11]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('1\tsigma\t17\t2', '6\tp\tNone\t0')
n_O > p_Si C/C=C/C[O-:10].C[Si:20](C)(C)Cl.[Na+]>>C/C=C/C[O:10][Si-:20](C)(C)(C)Cl.[Na+] 10=20
σ_C-H > p_Si [H:11][CH:10](/C=C/C)[O-].C[Si:20](C)(C)Cl.[Na+]>>[H+:11].C/C=C/[CH:10]([O-])[Si-:20](C)(C)(C)Cl.[Na+] 10,11=10,20
10637

---

[H:15]/[C:4](=[C:5](/[H:16])\[C:1]([H:17])([H:18])[O-:2])/[C:3]([H:12])([H:13])[H:14].[H:19][C:7]([H:20])([H:21])[Si:6]([C:9]([H:22])([H:23])[H:24])([C:10]([H:25])([H:26])[H:27])[Cl:8].[Na+:11]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('7\tsigma\t19\t2', '6\tp\tNone\t0')
n_O > p_Si C/C=C/C[O-:10].C[Si:20](C)(C)Cl.[Na+]>>C/C=C/C[O:10][Si-:20](C)(C)(C)Cl.[Na+] 10=20
σ_C-H > p_Si [H:11][CH2:10][Si:20](C)(C)Cl.C/C=C/C[O-].[Na+]>>[H+:11].C/C=C/C[O-].C[Si-:20](=[CH2:10])(C)Cl.[Na+] 10,11=10,20
10637

---

[H:15]/[C:4](=[C:5](/[H:16])\[C:1]([H:17])([H:18])[O-:2])/[C:3]([H:12])([H:13])[H:14].[H:19][C:7]([H:20])([H:21])[Si:6]([C:9]([H:22])([H:23])[H:24])([C:10]([H:25])([H:26])[H:27])[Cl:8].[Na+:11]
('2\tsp3\tNone\t2', '6\tp\tNone\t0') ('12\tsigma\t3\t2', '6\tp\tNone\t0')
n_O > p_Si C/C=C/C[O-:10].C[Si:20](C)(C)Cl.[Na+]>>C/C=C/C[O:10][Si-:20](C)(C)(C)Cl.[Na+] 10=20
σ_H-C > p_Si [H:10][CH2:11]/C=C/C[O-].C[Si:20](C)(C)Cl.[Na+]>>[H:10][Si-:20](C)(C)(C)Cl.[CH2+:11]/C=C/C[O-].[Na+] 10,11=10,20
10637

---

[H:14]/[C:4](=[C:5](/[H:15])\[C:6]([H:16])([H:17])[O:7][Si-:1]([C:8]([H:18])([H:19])[H:20])([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[H:26])[Cl:2])/[C:3]([H:11])([H:12])[H:13]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '15\tsigma\t5\t2; 4\tsigma\t3\t2')
σ_Si-Cl > σ^*_Si-Cl C/C=C/CO[Si-:20](C)(C)(C)[Cl:21]>>C/C=C/CO[Si:20](C)(C)C.[Cl-:21] 20,21=21
σ_Si-Cl > σ^*_H-C > σ^*_C-C [H:20]/[C:21](=[CH:22]\[CH3:23])/CO[Si-:10](C)(C)(C)[Cl:11]>>[H:20][Si-:10](C)(C)(C)OC[C:21]#[CH:22].[CH3-:23].[Cl+:11] 10,11=10,20;20,21=21,22;22,23=23
10640

---

[H:14]/[C:4](=[C:5](/[H:15])\[C:6]([H:16])([H:17])[O:7][Si-:1]([C:8]([H:18])([H:19])[H:20])([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[H:26])[Cl:2])/[C:3]([H:11])([H:12])[H:13]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '14\tsigma\t4\t2')
σ_Si-Cl > σ^*_Si-Cl C/C=C/CO[Si-:20](C)(C)(C)[Cl:21]>>C/C=C/CO[Si:20](C)(C)C.[Cl-:21] 20,21=21
σ_Si-Cl > σ^*_H-C [H:20]/[C:21](=C\CO[Si-:10](C)(C)(C)[Cl:11])/C>>[H:20][Si-:10](C)(C)(C)OC/C=[C-:21]/C.[Cl+:11] 10,11=10,20;20,21=21
10640

---

[H:14]/[C:4](=[C:5](/[H:15])\[C:6]([H:16])([H:17])[O:7][Si-:1]([C:8]([H:18])([H:19])[H:20])([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[H:26])[Cl:2])/[C:3]([H:11])([H:12])[H:13]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('3\tsigma\t4\t2', '1\tsigma\t2\t2')
σ_Si-Cl > σ^*_Si-Cl C/C=C/CO[Si-:20](C)(C)(C)[Cl:21]>>C/C=C/CO[Si:20](C)(C)C.[Cl-:21] 20,21=21
σ_C-C > σ^*_Si-Cl [CH3:10]/[CH:11]=C/CO[Si-:20](C)(C)(C)[Cl:21]>>[H]/[C+:11]=C/CO[Si-:20](C)(C)(C)[CH3:10].[Cl-:21] 10,11=10,20;20,21=21
10640

---

[H:14]/[C:4](=[C:5](/[H:15])\[C:6]([H:16])([H:17])[O:7][Si-:1]([C:8]([H:18])([H:19])[H:20])([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[H:26])[Cl:2])/[C:3]([H:11])([H:12])[H:13]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('6\tsigma\t7\t2', '1\tsigma\t2\t2')
σ_Si-Cl > σ^*_Si-Cl C/C=C/CO[Si-:20](C)(C)(C)[Cl:21]>>C/C=C/CO[Si:20](C)(C)C.[Cl-:21] 20,21=21
σ_C-O > σ^*_Si-Cl C/C=C/[CH2:10][O:11][Si-:20](C)(C)(C)[Cl:21]>>C/C=C/[CH2:10][Si-:20](C)(C)(C)[O+:11].[Cl-:21] 10,11=10,20;20,21=21
10640

---

[H:10014]/[C:10004](=[C:10005](/[H:10015])\[C:10006]([H:10016])([H:10017])[O:10007][Si-:10001]([C:10008]([H:10018])([H:10019])[H:10020])([C:10009]([H:10021])([H:10022])[H:10023])([C:10010]([H:10024])([H:10025])[H:10026])[Cl:10002])/[C:10003]([H:10011])([H:10012])[H:10013].[H:14]/[C:4](=[C:5](/[H:15])\[C:6]([H:16])([H:17])[O:7][Si-:1]([C:8]([H:18])([H:19])[H:20])([C:9]([H:21])([H:22])[H:23])([C:10]([H:24])([H:25])[H:26])[Cl:2])/[C:3]([H:11])([H:12])[H:13]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '10021\tsigma\t10009\t2; 10001\tsigma\t10008\t2')
σ_Si-Cl > σ^*_Si-Cl C/C=C/CO[Si-](C)(C)(C)Cl.C/C=C/CO[Si-:20](C)(C)(C)[Cl:21]>>C/C=C/CO[Si:20](C)(C)C.C/C=C/CO[Si-](C)(C)(C)Cl.[Cl-:21] 20,21=21
σ_Si-Cl > σ^*_H-C > σ^*_Si-C [H:20][CH2:21][Si-:22]([CH3:23])(C)(OC/C=C/C)Cl.C/C=C/CO[Si-:10](C)(C)(C)[Cl:11]>>[H:20][Si-:10](C)(C)(C)OC/C=C/C.[CH3-:23].C/C=C/CO[Si-:22](=[CH2:21])(C)Cl.[Cl+:11] 10,11=10,20;20,21=21,22;22,23=23
10641

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